# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2283435'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Br2 Co N6, 2(Cl)'
_chemical_formula_sum            'C42 H28 Br2 Cl2 Co N6'
_chemical_formula_weight         906.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   24.649(4)
_cell_length_b                   9.6058(17)
_cell_length_c                   23.874(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.391(19)
_cell_angle_gamma                90
_cell_volume                     4973.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1527
_cell_measurement_theta_min      2.3780
_cell_measurement_theta_max      21.2570
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.46'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.328
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      296()2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2420
_reflns_number_total             5700
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      0.970
_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)+(0.1178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C20-C19 \\sim C20A-C19
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C17A-C16 \\sim C17-C16
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C19-C18 \\sim C19-C18A
 with sigma of 0.02
 C21A-C16 \\sim C21-C16
 with sigma of 0.02
3. Restrained planarity
 Br1, C8, C16, C17A, C18A, C19, C20A, C21A
 with sigma of 0.1
 Br1, C16, C17, C18, C19, C20, C21
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17A \\sim C18A \\sim C19 \\sim C20A \\sim C21A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C16, C17A, C18A, C19, C20A, C21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C17A(H17A), C18(H18), C18A(H18A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A)
;
_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
Br1 Br 0.93182(4) -0.04342(10) 0.68148(4) 0.0729(4) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.03963(14) 0.250000 0.0394(4) Uani 1 2 d S T P . .
N1 N 0.5453(2) 0.1776(6) 0.2294(2) 0.0417(13) Uani 1 1 d . . . . .
N2 N 0.5732(2) 0.0358(6) 0.3269(2) 0.0407(13) Uani 1 1 d . . . . .
N3 N 0.4738(2) -0.0987(6) 0.2923(2) 0.0442(14) Uani 1 1 d . . . . .
C1 C 0.5265(3) 0.2463(7) 0.1737(3) 0.0481(17) Uani 1 1 d . . . . .
H1 H 0.486375 0.234313 0.141077 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5658(4) 0.3334(9) 0.1650(4) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.551569 0.378235 0.125996 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6242(3) 0.3571(8) 0.2103(3) 0.0563(19) Uani 1 1 d . . . . .
H3 H 0.649903 0.417364 0.203344 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6440(3) 0.2891(8) 0.2666(3) 0.0529(19) Uani 1 1 d . . . . .
H4 H 0.683869 0.303892 0.299187 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6051(3) 0.1973(7) 0.2763(3) 0.0413(16) Uani 1 1 d . . . . .
C6 C 0.6201(3) 0.1180(8) 0.3332(3) 0.0411(16) Uani 1 1 d . . . . .
C7 C 0.6761(3) 0.1091(8) 0.3880(3) 0.0530(18) Uani 1 1 d . . . . .
H7 H 0.708990 0.163892 0.392352 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6840(3) 0.0163(7) 0.4382(3) 0.0518(19) Uani 1 1 d . . . . .
C9 C 0.6308(3) -0.0642(8) 0.4282(3) 0.0507(19) Uani 1 1 d . . . . .
H9 H 0.633322 -0.125612 0.459486 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5774(3) -0.0507(7) 0.3738(3) 0.0432(16) Uani 1 1 d . . . . .
C11 C 0.5189(3) -0.1256(7) 0.3550(3) 0.0447(16) Uani 1 1 d . . . . .
C12 C 0.5076(4) -0.2137(8) 0.3937(3) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.538098 -0.233015 0.435004 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4482(4) -0.2742(9) 0.3689(4) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.439026 -0.332482 0.394319 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4047(4) -0.2476(9) 0.3081(3) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.366014 -0.289038 0.291241 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4189(3) -0.1575(8) 0.2715(3) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.388336 -0.137325 0.230403 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7431(3) 0.0027(6) 0.4967(3) 0.0541(17) Uani 1 1 d D U . . .
C17 C 0.7898(6) 0.0912(16) 0.5073(7) 0.063(4) Uani 0.61(2) 1 d D U P A 1
H17 H 0.783462 0.162715 0.478565 0.076 Uiso 0.61(2) 1 calc R U P A 1
C17A C 0.7983(7) 0.038(3) 0.5019(11) 0.059(4) Uani 0.39(2) 1 d D U P A 2
H17A H 0.797064 0.084419 0.467042 0.071 Uiso 0.39(2) 1 calc R U P A 2
C18 C 0.8491(6) 0.0758(16) 0.5626(6) 0.058(3) Uani 0.61(2) 1 d D U P A 1
H18 H 0.882194 0.131311 0.568073 0.070 Uiso 0.61(2) 1 calc R U P A 1
C18A C 0.8585(10) 0.015(3) 0.5542(8) 0.062(4) Uani 0.39(2) 1 d D U P A 2
H18A H 0.894901 0.024330 0.551785 0.075 Uiso 0.39(2) 1 calc R U P A 2
C19 C 0.8559(3) -0.0229(8) 0.6072(3) 0.0538(17) Uani 1 1 d D U . . .
C20 C 0.8081(6) -0.1117(17) 0.5960(7) 0.069(4) Uani 0.61(2) 1 d D U P A 1
H20 H 0.813431 -0.179383 0.626042 0.083 Uiso 0.61(2) 1 calc R U P A 1
C20A C 0.8041(7) -0.047(3) 0.6133(10) 0.060(4) Uani 0.39(2) 1 d D U P A 2
H20A H 0.805436 -0.070865 0.651769 0.072 Uiso 0.39(2) 1 calc R U P A 2
C21 C 0.7516(6) -0.1021(17) 0.5403(6) 0.066(4) Uani 0.61(2) 1 d D U P A 1
H21 H 0.720045 -0.164936 0.532529 0.079 Uiso 0.61(2) 1 calc R U P A 1
C21A C 0.7487(10) -0.034(3) 0.5559(7) 0.058(4) Uani 0.39(2) 1 d D U P A 2
H21A H 0.712317 -0.050057 0.557563 0.069 Uiso 0.39(2) 1 calc R U P A 2
Cl1 Cl 0.57292(17) 0.8250(4) -0.01042(16) 0.1463(13) Uani 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
Br1 C19 1.879(7) . ?
Co1 N1 1.941(5) 2_655 ?
Co1 N1 1.941(5) . ?
Co1 N2 1.866(5) 2_655 ?
Co1 N2 1.866(5) . ?
Co1 N3 1.954(5) . ?
Co1 N3 1.954(5) 2_655 ?
N1 C1 1.352(8) . ?
N1 C5 1.377(7) . ?
N2 C6 1.347(8) . ?
N2 C10 1.358(8) . ?
N3 C11 1.401(7) . ?
N3 C15 1.328(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(9) . ?
C5 C6 1.444(9) . ?
C6 C7 1.381(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.430(9) . ?
C8 C9 1.441(10) . ?
C8 C16 1.469(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(9) . ?
C10 C11 1.478(9) . ?
C11 C12 1.376(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.417(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(13) . ?
C16 C17A 1.349(16) . ?
C16 C21 1.392(13) . ?
C16 C21A 1.399(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.437(13) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.431(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(13) . ?
C18A H18A 0.9300 . ?
C18A C19 1.347(16) . ?
C19 C20 1.374(14) . ?
C19 C20A 1.374(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(14) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.406(17) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 93.9(3) 2_655 . ?
N1 Co1 N3 165.0(2) . . ?
N1 Co1 N3 87.9(2) . 2_655 ?
N1 Co1 N3 87.9(2) 2_655 . ?
N1 Co1 N3 165.0(2) 2_655 2_655 ?
N2 Co1 N1 81.9(2) . . ?
N2 Co1 N1 99.7(2) 2_655 . ?
N2 Co1 N1 99.7(2) . 2_655 ?
N2 Co1 N1 81.9(2) 2_655 2_655 ?
N2 Co1 N2 177.7(4) 2_655 . ?
N2 Co1 N3 83.1(2) . . ?
N2 Co1 N3 95.3(2) 2_655 . ?
N2 Co1 N3 95.3(2) . 2_655 ?
N2 Co1 N3 83.1(2) 2_655 2_655 ?
N3 Co1 N3 94.3(3) . 2_655 ?
C1 N1 Co1 127.7(4) . . ?
C1 N1 C5 117.8(6) . . ?
C5 N1 Co1 114.2(4) . . ?
C6 N2 Co1 118.4(4) . . ?
C6 N2 C10 122.8(5) . . ?
C10 N2 Co1 118.8(4) . . ?
C11 N3 Co1 112.9(4) . . ?
C15 N3 Co1 128.7(5) . . ?
C15 N3 C11 118.0(6) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.7(6) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(7) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.2(7) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 C6 112.9(6) . . ?
C4 C5 C6 126.8(6) . . ?
N2 C6 C5 112.5(5) . . ?
N2 C6 C7 119.2(6) . . ?
C7 C6 C5 128.1(6) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 116.5(6) . . ?
C7 C8 C16 121.9(6) . . ?
C9 C8 C16 121.6(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C11 111.5(5) . . ?
C9 C10 N2 120.7(6) . . ?
C9 C10 C11 127.7(6) . . ?
N3 C11 C10 113.4(6) . . ?
C12 C11 N3 121.5(6) . . ?
C12 C11 C10 125.1(6) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(7) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.3(7) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C8 119.6(8) . . ?
C17 C16 C21 120.2(10) . . ?
C17A C16 C8 124.6(12) . . ?
C17A C16 C21A 111.0(14) . . ?
C21 C16 C8 120.2(8) . . ?
C21A C16 C8 124.0(10) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(13) . . ?
C18 C17 H17 119.7 . . ?
C16 C17A H17A 115.8 . . ?
C16 C17A C18A 128(2) . . ?
C18A C17A H17A 115.8 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(12) . . ?
C19 C18 H18 120.7 . . ?
C17A C18A H18A 124.2 . . ?
C19 C18A C17A 111.6(19) . . ?
C19 C18A H18A 124.2 . . ?
C18 C19 Br1 120.2(7) . . ?
C18A C19 Br1 116.4(10) . . ?
C18A C19 C20A 127.5(13) . . ?
C20 C19 Br1 119.7(7) . . ?
C20 C19 C18 120.0(9) . . ?
C20A C19 Br1 116.1(9) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(11) . . ?
C21 C20 H20 119.4 . . ?
C19 C20A H20A 123.2 . . ?
C19 C20A C21A 113.6(16) . . ?
C21A C20A H20A 123.2 . . ?
C16 C21 C20 119.1(11) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C16 C21A C20A 126.3(17) . . ?
C16 C21A H21A 116.8 . . ?
C20A C21A H21A 116.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C19 C20 C21 -178.1(9) . . . . ?
Br1 C19 C20A C21A -178.6(14) . . . . ?
Co1 N1 C1 C2 -175.0(6) . . . . ?
Co1 N1 C5 C4 177.1(5) . . . . ?
Co1 N1 C5 C6 -4.4(7) . . . . ?
Co1 N2 C6 C5 -0.9(7) . . . . ?
Co1 N2 C6 C7 -175.3(5) . . . . ?
Co1 N2 C10 C9 175.2(5) . . . . ?
Co1 N2 C10 C11 -2.5(7) . . . . ?
Co1 N3 C11 C10 -3.8(7) . . . . ?
Co1 N3 C11 C12 176.0(5) . . . . ?
Co1 N3 C15 C14 -175.2(6) . . . . ?
N1 Co1 N2 C6 -93.8(5) 2_655 . . . ?
N1 Co1 N2 C6 -1.2(5) . . . . ?
N1 Co1 N2 C10 87.0(5) 2_655 . . . ?
N1 Co1 N2 C10 179.6(5) . . . . ?
N1 C1 C2 C3 -0.7(12) . . . . ?
N1 C5 C6 N2 3.5(8) . . . . ?
N1 C5 C6 C7 177.2(7) . . . . ?
N2 C6 C7 C8 -1.6(10) . . . . ?
N2 C10 C11 N3 4.1(8) . . . . ?
N2 C10 C11 C12 -175.8(7) . . . . ?
N3 Co1 N2 C6 179.6(5) . . . . ?
N3 Co1 N2 C6 85.9(5) 2_655 . . . ?
N3 Co1 N2 C10 -93.3(5) 2_655 . . . ?
N3 Co1 N2 C10 0.4(5) . . . . ?
N3 C11 C12 C13 -1.7(11) . . . . ?
C1 N1 C5 C4 1.9(9) . . . . ?
C1 N1 C5 C6 -179.6(6) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C3 C4 C5 N1 -2.1(10) . . . . ?
C3 C4 C5 C6 179.6(7) . . . . ?
C4 C5 C6 N2 -178.2(7) . . . . ?
C4 C5 C6 C7 -4.4(12) . . . . ?
C5 N1 C1 C2 -0.6(10) . . . . ?
C5 C6 C7 C8 -175.0(7) . . . . ?
C6 N2 C10 C9 -4.0(10) . . . . ?
C6 N2 C10 C11 178.3(6) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C6 C7 C8 C16 179.1(6) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C7 C8 C16 C17 7.9(11) . . . . ?
C7 C8 C16 C17A -21.2(18) . . . . ?
C7 C8 C16 C21 -170.9(10) . . . . ?
C7 C8 C16 C21A 151.0(16) . . . . ?
C8 C9 C10 N2 1.7(10) . . . . ?
C8 C9 C10 C11 179.0(6) . . . . ?
C8 C16 C17 C18 -176.9(7) . . . . ?
C8 C16 C17A C18A -172.3(18) . . . . ?
C8 C16 C21 C20 -179.2(9) . . . . ?
C8 C16 C21A C20A -179.7(17) . . . . ?
C9 C8 C16 C17 -172.5(9) . . . . ?
C9 C8 C16 C17A 158.4(17) . . . . ?
C9 C8 C16 C21 8.7(11) . . . . ?
C9 C8 C16 C21A -29.4(16) . . . . ?
C9 C10 C11 N3 -173.4(7) . . . . ?
C9 C10 C11 C12 6.7(11) . . . . ?
C10 N2 C6 C5 178.3(6) . . . . ?
C10 N2 C6 C7 3.9(10) . . . . ?
C10 C11 C12 C13 178.2(7) . . . . ?
C11 N3 C15 C14 -2.3(11) . . . . ?
C11 C12 C13 C14 1.5(12) . . . . ?
C12 C13 C14 C15 -1.7(12) . . . . ?
C13 C14 C15 N3 2.2(12) . . . . ?
C15 N3 C11 C10 -177.8(6) . . . . ?
C15 N3 C11 C12 2.1(10) . . . . ?
C16 C8 C9 C10 -179.2(6) . . . . ?
C16 C17 C18 C19 -5.6(13) . . . . ?
C16 C17A C18A C19 -14(3) . . . . ?
C17 C16 C21 C20 2.0(13) . . . . ?
C17 C18 C19 Br1 -178.1(6) . . . . ?
C17 C18 C19 C20 5.2(14) . . . . ?
C17A C16 C21A C20A -7(3) . . . . ?
C17A C18A C19 Br1 -175.2(14) . . . . ?
C17A C18A C19 C20A 4(3) . . . . ?
C18 C19 C20 C21 -1.4(16) . . . . ?
C18A C19 C20A C21A 2(3) . . . . ?
C19 C20 C21 C16 -2.4(17) . . . . ?
C19 C20A C21A C16 -1(3) . . . . ?
C21 C16 C17 C18 1.9(10) . . . . ?
C21A C16 C17A C18A 15(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 780 electrons were 
found in a volume of 1726Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[H2O] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
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 -0.011 -0.547 -0.011 863.0 389.6 '40 H2O'
2 0.213 -0.545 0.713 863.0 389.6 '40 H2O'

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2283436'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H25 Co I2 N6, 2(Cl), 3(H2 O), 5.5[H2O]'
_chemical_formula_sum            'C42 H34 Cl2 Co I2 N6 O3'
_chemical_formula_weight         1054.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.5178(9)
_cell_length_b                   14.7305(9)
_cell_length_c                   37.360(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.850(5)
_cell_angle_gamma                90
_cell_volume                     9079.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    10542
_cell_measurement_theta_min      3.2370
_cell_measurement_theta_max      28.7580
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25664
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.420
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7964
_reflns_number_total             10781
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.113
_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     481
_refine_ls_number_reflns         10781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+34.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B), O4(H4A,H4B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C34(H34), C2(H2), C19(H19), C37(H37), C22(H22), C24(H24), C26(H26),
 C28(H28), C35(H35), C13(H13), C39(H39), C5(H5), C38(H38), C42(H42), C21(H21),
 C11(H11), C23(H23), C3(H3), C25(H25), C27(H27), C29(H29), C15(H15), C31(H31),
 C33(H33), C17(H17), C9(H9), C41(H41)
2.c Fitted hexagon refined as free rotating group:
 C18(C34,C2,C7,C19,C37), C30(C35,C13,C10,C39,C5)
;
_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
I2 I 1.00556(2) 0.30407(3) 0.86819(2) 0.05925(14) Uani 1 1 d . . . . .
I1 I 0.47391(4) 0.75513(4) 0.34907(2) 0.0949(2) Uani 1 1 d . . . . .
Co1 Co 0.72850(4) 0.53598(4) 0.61120(2) 0.03760(16) Uani 1 1 d . . . . .
Cl2 Cl 0.93391(14) 0.3032(2) 0.54180(7) 0.1113(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67915(16) 0.99636(18) 0.57955(9) 0.1207(9) Uani 1 1 d . . . . .
N4 N 0.7319(2) 0.4078(3) 0.59974(10) 0.0409(8) Uani 1 1 d . . . . .
N3 N 0.8303(2) 0.5530(3) 0.58839(10) 0.0400(8) Uani 1 1 d . . . . .
N2 N 0.6864(2) 0.5746(3) 0.56673(9) 0.0381(8) Uani 1 1 d . . . . .
N5 N 0.7722(2) 0.4945(3) 0.65503(9) 0.0397(8) Uani 1 1 d . . . . .
N1 N 0.6143(2) 0.5306(3) 0.62162(10) 0.0436(9) Uani 1 1 d . . . . .
N6 N 0.7378(2) 0.6537(3) 0.63514(10) 0.0416(8) Uani 1 1 d . . . . .
C1 C 0.6052(3) 0.5774(3) 0.56074(11) 0.0378(9) Uani 1 1 d . . . . .
C4 C 0.5634(3) 0.5533(3) 0.59313(12) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.7923(3) 0.5561(3) 0.68069(12) 0.0436(10) Uani 1 1 d . . . . .
C8 C 0.7378(3) 0.5942(3) 0.54102(11) 0.0403(10) Uani 1 1 d . . . . .
C12 C 0.7854(3) 0.4057(3) 0.65975(12) 0.0402(9) Uani 1 1 d . . . . .
C14 C 0.8226(3) 0.5807(3) 0.55354(12) 0.0405(10) Uani 1 1 d . . . . .
C16 C 0.7140(3) 0.3698(4) 0.56779(13) 0.0481(11) Uani 1 1 d . . . . .
H16 H 0.694446 0.406250 0.548954 0.058 Uiso 1 1 calc R U . . .
C18 C 0.59027(18) 0.6529(3) 0.46422(6) 0.0436(10) Uani 1 1 d G . . . .
C34 C 0.63271(17) 0.6394(3) 0.43345(8) 0.0630(16) Uani 1 1 d G . . . .
H34 H 0.682859 0.610611 0.434949 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6002(2) 0.6690(3) 0.40046(6) 0.0679(17) Uani 1 1 d G . . . .
H2 H 0.628572 0.659929 0.379873 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5252(2) 0.7120(3) 0.39822(7) 0.0578(14) Uani 1 1 d G . . . .
C19 C 0.48278(17) 0.7255(3) 0.42899(9) 0.0655(16) Uani 1 1 d G . . . .
H19 H 0.432631 0.754347 0.427492 0.079 Uiso 1 1 calc R U . . .
C37 C 0.51531(18) 0.6960(3) 0.46199(7) 0.0580(14) Uani 1 1 d G . . . .
H37 H 0.486917 0.705029 0.482569 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7609(3) 0.3547(3) 0.62728(12) 0.0433(10) Uani 1 1 d . . . . .
C22 C 0.8202(3) 0.3740(3) 0.69150(12) 0.0447(10) Uani 1 1 d . . . . .
H22 H 0.828728 0.312055 0.694809 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7080(3) 0.6198(3) 0.50731(12) 0.0425(10) Uani 1 1 d . . . . .
H24 H 0.743566 0.634174 0.489638 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5729(3) 0.6004(3) 0.52754(12) 0.0419(10) Uani 1 1 d . . . . .
H26 H 0.516988 0.600542 0.523161 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9046(3) 0.5327(4) 0.60232(14) 0.0473(11) Uani 1 1 d . . . . .
H28 H 0.910289 0.512508 0.625896 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8829(2) 0.4030(2) 0.75361(7) 0.0458(11) Uani 1 1 d G . . . .
C35 C 0.8955(3) 0.3109(2) 0.75976(8) 0.0658(16) Uani 1 1 d G . . . .
H35 H 0.879566 0.268804 0.742242 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9318(3) 0.28173(17) 0.79209(9) 0.0684(17) Uani 1 1 d G . . . .
H13 H 0.940227 0.220098 0.796205 0.082 Uiso 1 1 calc R U . . .
C10 C 0.9556(2) 0.3447(2) 0.81827(7) 0.0478(11) Uani 1 1 d G . . . .
C39 C 0.9431(3) 0.4368(2) 0.81212(8) 0.0725(18) Uani 1 1 d G . . . .
H39 H 0.958981 0.478868 0.829633 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9067(3) 0.46595(17) 0.77979(9) 0.0731(19) Uani 1 1 d G . . . .
H5 H 0.898320 0.527576 0.775670 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6245(3) 0.6239(3) 0.49981(11) 0.0413(10) Uani 1 1 d . . . . .
C36 C 0.7717(3) 0.6489(3) 0.66900(12) 0.0442(10) Uani 1 1 d . . . . .
C38 C 0.7135(3) 0.7338(4) 0.62199(13) 0.0466(11) Uani 1 1 d . . . . .
H38 H 0.688997 0.736518 0.599053 0.056 Uiso 1 1 calc R U . . .
C40 C 0.8427(3) 0.4358(3) 0.71904(12) 0.0434(10) Uani 1 1 d . . . . .
C42 C 0.7236(3) 0.8126(4) 0.64147(15) 0.0540(12) Uani 1 1 d . . . . .
H42 H 0.706931 0.867919 0.631651 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8302(3) 0.5284(4) 0.71268(13) 0.0499(12) Uani 1 1 d . . . . .
H21 H 0.847274 0.571007 0.729808 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7505(4) 0.2228(4) 0.59015(16) 0.0597(14) Uani 1 1 d . . . . .
H11 H 0.755105 0.160453 0.587009 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7702(3) 0.2624(4) 0.62326(14) 0.0516(12) Uani 1 1 d . . . . .
H23 H 0.789391 0.226916 0.642446 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7583(4) 0.8088(4) 0.67524(15) 0.0600(14) Uani 1 1 d . . . . .
H3 H 0.764873 0.861652 0.688665 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5836(3) 0.5104(4) 0.65296(13) 0.0559(13) Uani 1 1 d . . . . .
H25 H 0.618431 0.493870 0.672200 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8882(3) 0.5904(4) 0.53291(14) 0.0501(12) Uani 1 1 d . . . . .
H27 H 0.881546 0.610485 0.509358 0.060 Uiso 1 1 calc R U . . .
C29 C 0.9722(3) 0.5408(4) 0.58273(16) 0.0591(14) Uani 1 1 d . . . . .
H29 H 1.023085 0.526847 0.593051 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7839(4) 0.7260(4) 0.68975(14) 0.0560(13) Uani 1 1 d . . . . .
H15 H 0.808422 0.722654 0.712664 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4494(4) 0.5358(5) 0.62887(16) 0.0639(15) Uani 1 1 d . . . . .
H31 H 0.393713 0.537223 0.631462 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4808(3) 0.5562(4) 0.59601(14) 0.0539(13) Uani 1 1 d . . . . .
H33 H 0.446622 0.571560 0.576398 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7239(4) 0.2778(4) 0.56203(15) 0.0563(13) Uani 1 1 d . . . . .
H17 H 0.712806 0.253232 0.539395 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9643(3) 0.5699(5) 0.54744(16) 0.0610(14) Uani 1 1 d . . . . .
H9 H 1.009606 0.575570 0.533806 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5008(4) 0.5134(5) 0.65748(15) 0.0662(16) Uani 1 1 d . . . . .
H41 H 0.480378 0.500427 0.679662 0.079 Uiso 1 1 calc R U . . .
O2 O 0.6243(3) 0.8138(3) 0.54866(10) 0.0713(12) Uani 1 1 d . . . . .
H2A H 0.572923 0.810219 0.546441 0.107 Uiso 1 1 d R U . . .
H2B H 0.633283 0.864020 0.559352 0.107 Uiso 1 1 d R U . . .
O4 O 0.6874(4) 0.0912(4) 0.50944(16) 0.1028(18) Uani 1 1 d . . . . .
H4A H 0.666679 0.053649 0.523643 0.154 Uiso 1 1 d R U . . .
H4B H 0.649929 0.117719 0.497063 0.154 Uiso 1 1 d R U . . .
O1 O 0.3618(2) 0.6102(3) 0.51967(10) 0.0584(9) Uani 1 1 d . . . . .
H1A H 0.380168 0.661381 0.526717 0.088 Uiso 1 1 d R U . . .
H1B H 0.310628 0.615451 0.520317 0.088 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C10 2.089(2) . ?
I1 C7 2.083(2) . ?
Co1 N4 1.938(4) . ?
Co1 N3 1.939(4) . ?
Co1 N2 1.858(4) . ?
Co1 N5 1.859(4) . ?
Co1 N1 1.946(4) . ?
Co1 N6 1.953(4) . ?
N4 C16 1.338(6) . ?
N4 C20 1.360(6) . ?
N3 C14 1.364(6) . ?
N3 C28 1.342(6) . ?
N2 C1 1.350(6) . ?
N2 C8 1.344(6) . ?
N5 C6 1.349(6) . ?
N5 C12 1.337(6) . ?
N1 C4 1.365(6) . ?
N1 C25 1.333(6) . ?
N6 C36 1.359(6) . ?
N6 C38 1.333(6) . ?
C1 C4 1.467(6) . ?
C1 C26 1.368(6) . ?
C4 C33 1.375(7) . ?
C6 C36 1.470(7) . ?
C6 C21 1.383(6) . ?
C8 C14 1.469(6) . ?
C8 C24 1.381(6) . ?
C12 C20 1.467(7) . ?
C12 C22 1.374(6) . ?
C14 C27 1.368(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(8) . ?
C18 C34 1.3900 . ?
C18 C37 1.3900 . ?
C18 C32 1.482(5) . ?
C34 H34 0.9300 . ?
C34 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C7 1.3900 . ?
C7 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C37 1.3900 . ?
C37 H37 0.9300 . ?
C20 C23 1.378(7) . ?
C22 H22 0.9300 . ?
C22 C40 1.411(7) . ?
C24 H24 0.9300 . ?
C24 C32 1.395(6) . ?
C26 H26 0.9300 . ?
C26 C32 1.417(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(8) . ?
C30 C35 1.3900 . ?
C30 C5 1.3900 . ?
C30 C40 1.502(5) . ?
C35 H35 0.9300 . ?
C35 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C10 1.3900 . ?
C10 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C5 1.3900 . ?
C5 H5 0.9300 . ?
C36 C15 1.385(7) . ?
C38 H38 0.9300 . ?
C38 C42 1.376(8) . ?
C40 C21 1.398(7) . ?
C42 H42 0.9300 . ?
C42 C3 1.360(8) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C23 1.391(8) . ?
C11 C17 1.381(9) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C15 1.391(8) . ?
C25 H25 0.9300 . ?
C25 C41 1.387(8) . ?
C27 H27 0.9300 . ?
C27 C9 1.377(7) . ?
C29 H29 0.9300 . ?
C29 C9 1.387(8) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C33 1.389(8) . ?
C31 C41 1.372(9) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C41 H41 0.9300 . ?
O2 H2A 0.8495 . ?
O2 H2B 0.8497 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8495 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8502 . ?

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
N4 Co1 N3 89.65(16) . . ?
N4 Co1 N1 92.48(17) . . ?
N4 Co1 N6 164.51(16) . . ?
N3 Co1 N1 164.46(16) . . ?
N3 Co1 N6 92.08(17) . . ?
N2 Co1 N4 96.57(16) . . ?
N2 Co1 N3 82.04(16) . . ?
N2 Co1 N5 178.31(17) . . ?
N2 Co1 N1 82.43(16) . . ?
N2 Co1 N6 98.91(16) . . ?
N5 Co1 N4 81.98(16) . . ?
N5 Co1 N3 97.04(16) . . ?
N5 Co1 N1 98.50(16) . . ?
N5 Co1 N6 82.52(16) . . ?
N1 Co1 N6 89.96(17) . . ?
C16 N4 Co1 126.7(4) . . ?
C16 N4 C20 119.2(5) . . ?
C20 N4 Co1 113.9(3) . . ?
C14 N3 Co1 114.6(3) . . ?
C28 N3 Co1 126.6(3) . . ?
C28 N3 C14 118.5(4) . . ?
C1 N2 Co1 118.8(3) . . ?
C8 N2 Co1 118.9(3) . . ?
C8 N2 C1 122.1(4) . . ?
C6 N5 Co1 118.5(3) . . ?
C12 N5 Co1 119.4(3) . . ?
C12 N5 C6 122.1(4) . . ?
C4 N1 Co1 113.6(3) . . ?
C25 N1 Co1 126.8(3) . . ?
C25 N1 C4 119.5(4) . . ?
C36 N6 Co1 113.5(3) . . ?
C38 N6 Co1 127.0(3) . . ?
C38 N6 C36 119.5(4) . . ?
N2 C1 C4 111.2(4) . . ?
N2 C1 C26 119.8(4) . . ?
C26 C1 C4 129.0(4) . . ?
N1 C4 C1 113.9(4) . . ?
N1 C4 C33 121.5(4) . . ?
C33 C4 C1 124.5(4) . . ?
N5 C6 C36 111.6(4) . . ?
N5 C6 C21 120.1(5) . . ?
C21 C6 C36 128.3(4) . . ?
N2 C8 C14 111.7(4) . . ?
N2 C8 C24 120.1(4) . . ?
C24 C8 C14 128.2(4) . . ?
N5 C12 C20 110.8(4) . . ?
N5 C12 C22 120.4(4) . . ?
C22 C12 C20 128.7(4) . . ?
N3 C14 C8 112.8(4) . . ?
N3 C14 C27 122.0(4) . . ?
C27 C14 C8 125.2(4) . . ?
N4 C16 H16 119.1 . . ?
N4 C16 C17 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
C34 C18 C37 120.0 . . ?
C34 C18 C32 121.0(3) . . ?
C37 C18 C32 119.0(3) . . ?
C18 C34 H34 120.0 . . ?
C18 C34 C2 120.0 . . ?
C2 C34 H34 120.0 . . ?
C34 C2 H2 120.0 . . ?
C7 C2 C34 120.0 . . ?
C7 C2 H2 120.0 . . ?
C2 C7 I1 120.94(19) . . ?
C2 C7 C19 120.0 . . ?
C19 C7 I1 119.05(19) . . ?
C7 C19 H19 120.0 . . ?
C37 C19 C7 120.0 . . ?
C37 C19 H19 120.0 . . ?
C18 C37 H37 120.0 . . ?
C19 C37 C18 120.0 . . ?
C19 C37 H37 120.0 . . ?
N4 C20 C12 113.8(4) . . ?
N4 C20 C23 121.5(4) . . ?
C23 C20 C12 124.6(4) . . ?
C12 C22 H22 120.2 . . ?
C12 C22 C40 119.6(5) . . ?
C40 C22 H22 120.2 . . ?
C8 C24 H24 120.0 . . ?
C8 C24 C32 119.9(4) . . ?
C32 C24 H24 120.0 . . ?
C1 C26 H26 119.9 . . ?
C1 C26 C32 120.1(4) . . ?
C32 C26 H26 119.9 . . ?
N3 C28 H28 119.1 . . ?
N3 C28 C29 121.8(5) . . ?
C29 C28 H28 119.1 . . ?
C35 C30 C5 120.0 . . ?
C35 C30 C40 120.8(3) . . ?
C5 C30 C40 119.2(3) . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C13 120.0 . . ?
C13 C35 H35 120.0 . . ?
C35 C13 H13 120.0 . . ?
C35 C13 C10 120.0 . . ?
C10 C13 H13 120.0 . . ?
C13 C10 I2 121.51(18) . . ?
C39 C10 I2 118.43(18) . . ?
C39 C10 C13 120.0 . . ?
C10 C39 H39 120.0 . . ?
C10 C39 C5 120.0 . . ?
C5 C39 H39 120.0 . . ?
C30 C5 H5 120.0 . . ?
C39 C5 C30 120.0 . . ?
C39 C5 H5 120.0 . . ?
C24 C32 C18 121.5(4) . . ?
C24 C32 C26 117.8(4) . . ?
C26 C32 C18 120.7(4) . . ?
N6 C36 C6 113.8(4) . . ?
N6 C36 C15 121.3(5) . . ?
C15 C36 C6 124.9(4) . . ?
N6 C38 H38 119.1 . . ?
N6 C38 C42 121.7(5) . . ?
C42 C38 H38 119.1 . . ?
C22 C40 C30 120.6(4) . . ?
C21 C40 C22 118.3(4) . . ?
C21 C40 C30 121.0(4) . . ?
C38 C42 H42 120.3 . . ?
C3 C42 C38 119.4(5) . . ?
C3 C42 H42 120.3 . . ?
C6 C21 C40 119.4(5) . . ?
C6 C21 H21 120.3 . . ?
C40 C21 H21 120.3 . . ?
C23 C11 H11 120.6 . . ?
C17 C11 H11 120.6 . . ?
C17 C11 C23 118.8(5) . . ?
C20 C23 C11 119.2(5) . . ?
C20 C23 H23 120.4 . . ?
C11 C23 H23 120.4 . . ?
C42 C3 H3 119.9 . . ?
C42 C3 C15 120.2(5) . . ?
C15 C3 H3 119.9 . . ?
N1 C25 H25 119.3 . . ?
N1 C25 C41 121.3(5) . . ?
C41 C25 H25 119.3 . . ?
C14 C27 H27 120.4 . . ?
C14 C27 C9 119.2(5) . . ?
C9 C27 H27 120.4 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C9 119.6(5) . . ?
C9 C29 H29 120.2 . . ?
C36 C15 C3 117.9(5) . . ?
C36 C15 H15 121.1 . . ?
C3 C15 H15 121.1 . . ?
C33 C31 H31 120.1 . . ?
C41 C31 H31 120.1 . . ?
C41 C31 C33 119.8(5) . . ?
C4 C33 C31 118.5(5) . . ?
C4 C33 H33 120.7 . . ?
C31 C33 H33 120.7 . . ?
C16 C17 H17 120.3 . . ?
C11 C17 C16 119.5(5) . . ?
C11 C17 H17 120.3 . . ?
C27 C9 C29 118.9(5) . . ?
C27 C9 H9 120.5 . . ?
C29 C9 H9 120.5 . . ?
C25 C41 H41 120.4 . . ?
C31 C41 C25 119.3(5) . . ?
C31 C41 H41 120.4 . . ?
H2A O2 H2B 104.6 . . ?
H4A O4 H4B 109.5 . . ?
H1A O1 H1B 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
I2 C10 C39 C5 -177.2(3) . . . . ?
I1 C7 C19 C37 179.0(3) . . . . ?
Co1 N4 C16 C17 175.4(4) . . . . ?
Co1 N4 C20 C12 -1.3(5) . . . . ?
Co1 N4 C20 C23 -177.5(4) . . . . ?
Co1 N3 C14 C8 1.6(5) . . . . ?
Co1 N3 C14 C27 -175.8(4) . . . . ?
Co1 N3 C28 C29 174.7(4) . . . . ?
Co1 N2 C1 C4 3.7(5) . . . . ?
Co1 N2 C1 C26 -176.1(4) . . . . ?
Co1 N2 C8 C14 0.0(5) . . . . ?
Co1 N2 C8 C24 177.5(4) . . . . ?
Co1 N5 C6 C36 2.5(6) . . . . ?
Co1 N5 C6 C21 -175.4(4) . . . . ?
Co1 N5 C12 C20 -0.3(5) . . . . ?
Co1 N5 C12 C22 177.8(4) . . . . ?
Co1 N1 C4 C1 -0.3(5) . . . . ?
Co1 N1 C4 C33 -177.7(4) . . . . ?
Co1 N1 C25 C41 176.6(5) . . . . ?
Co1 N6 C36 C6 -1.4(5) . . . . ?
Co1 N6 C36 C15 179.1(4) . . . . ?
Co1 N6 C38 C42 -179.7(4) . . . . ?
N4 Co1 N2 C1 88.5(4) . . . . ?
N4 Co1 N2 C8 -88.0(4) . . . . ?
N4 Co1 N5 C6 177.2(4) . . . . ?
N4 Co1 N5 C12 -0.3(4) . . . . ?
N4 C16 C17 C11 2.1(8) . . . . ?
N4 C20 C23 C11 0.9(8) . . . . ?
N3 Co1 N2 C1 177.2(4) . . . . ?
N3 Co1 N2 C8 0.7(4) . . . . ?
N3 Co1 N5 C6 88.6(4) . . . . ?
N3 Co1 N5 C12 -89.0(4) . . . . ?
N3 C14 C27 C9 1.3(8) . . . . ?
N3 C28 C29 C9 -0.6(9) . . . . ?
N2 C1 C4 N1 -2.0(6) . . . . ?
N2 C1 C4 C33 175.3(5) . . . . ?
N2 C1 C26 C32 -2.0(7) . . . . ?
N2 C8 C14 N3 -1.1(6) . . . . ?
N2 C8 C14 C27 176.3(5) . . . . ?
N2 C8 C24 C32 -0.9(7) . . . . ?
N5 C6 C36 N6 -0.6(6) . . . . ?
N5 C6 C36 C15 178.9(5) . . . . ?
N5 C6 C21 C40 -4.1(8) . . . . ?
N5 C12 C20 N4 1.1(6) . . . . ?
N5 C12 C20 C23 177.2(5) . . . . ?
N5 C12 C22 C40 -0.8(7) . . . . ?
N1 Co1 N2 C1 -3.1(3) . . . . ?
N1 Co1 N2 C8 -179.7(4) . . . . ?
N1 Co1 N5 C6 -91.5(4) . . . . ?
N1 Co1 N5 C12 91.0(4) . . . . ?
N1 C4 C33 C31 0.2(9) . . . . ?
N1 C25 C41 C31 1.4(10) . . . . ?
N6 Co1 N2 C1 -91.9(4) . . . . ?
N6 Co1 N2 C8 91.6(4) . . . . ?
N6 Co1 N5 C6 -2.6(4) . . . . ?
N6 Co1 N5 C12 179.9(4) . . . . ?
N6 C36 C15 C3 1.7(9) . . . . ?
N6 C38 C42 C3 -1.0(9) . . . . ?
C1 N2 C8 C14 -176.4(4) . . . . ?
C1 N2 C8 C24 1.1(7) . . . . ?
C1 C4 C33 C31 -176.9(5) . . . . ?
C1 C26 C32 C18 -177.3(4) . . . . ?
C1 C26 C32 C24 2.1(7) . . . . ?
C4 N1 C25 C41 -1.2(9) . . . . ?
C4 C1 C26 C32 178.3(5) . . . . ?
C6 N5 C12 C20 -177.8(4) . . . . ?
C6 N5 C12 C22 0.4(7) . . . . ?
C6 C36 C15 C3 -177.6(5) . . . . ?
C8 N2 C1 C4 -179.9(4) . . . . ?
C8 N2 C1 C26 0.3(7) . . . . ?
C8 C14 C27 C9 -175.8(5) . . . . ?
C8 C24 C32 C18 178.7(4) . . . . ?
C8 C24 C32 C26 -0.7(7) . . . . ?
C12 N5 C6 C36 179.9(4) . . . . ?
C12 N5 C6 C21 2.1(7) . . . . ?
C12 C20 C23 C11 -174.9(5) . . . . ?
C12 C22 C40 C30 -178.3(4) . . . . ?
C12 C22 C40 C21 -1.2(7) . . . . ?
C14 N3 C28 C29 1.3(8) . . . . ?
C14 C8 C24 C32 176.2(5) . . . . ?
C14 C27 C9 C29 -0.5(9) . . . . ?
C16 N4 C20 C12 174.4(4) . . . . ?
C16 N4 C20 C23 -1.8(7) . . . . ?
C18 C34 C2 C7 0.0 . . . . ?
C34 C18 C37 C19 0.0 . . . . ?
C34 C18 C32 C24 28.3(6) . . . . ?
C34 C18 C32 C26 -152.4(4) . . . . ?
C34 C2 C7 I1 -178.9(3) . . . . ?
C34 C2 C7 C19 0.0 . . . . ?
C2 C7 C19 C37 0.0 . . . . ?
C7 C19 C37 C18 0.0 . . . . ?
C37 C18 C34 C2 0.0 . . . . ?
C37 C18 C32 C24 -150.3(4) . . . . ?
C37 C18 C32 C26 29.0(6) . . . . ?
C20 N4 C16 C17 0.3(7) . . . . ?
C20 C12 C22 C40 177.0(5) . . . . ?
C22 C12 C20 N4 -176.9(5) . . . . ?
C22 C12 C20 C23 -0.8(8) . . . . ?
C22 C40 C21 C6 3.6(8) . . . . ?
C24 C8 C14 N3 -178.4(5) . . . . ?
C24 C8 C14 C27 -1.0(9) . . . . ?
C26 C1 C4 N1 177.7(5) . . . . ?
C26 C1 C4 C33 -5.0(8) . . . . ?
C28 N3 C14 C8 175.8(4) . . . . ?
C28 N3 C14 C27 -1.7(7) . . . . ?
C28 C29 C9 C27 0.2(10) . . . . ?
C30 C35 C13 C10 0.0 . . . . ?
C30 C40 C21 C6 -179.4(5) . . . . ?
C35 C30 C5 C39 0.0 . . . . ?
C35 C30 C40 C22 -2.8(6) . . . . ?
C35 C30 C40 C21 -179.8(4) . . . . ?
C35 C13 C10 I2 177.1(3) . . . . ?
C35 C13 C10 C39 0.0 . . . . ?
C13 C10 C39 C5 0.0 . . . . ?
C10 C39 C5 C30 0.0 . . . . ?
C5 C30 C35 C13 0.0 . . . . ?
C5 C30 C40 C22 178.0(4) . . . . ?
C5 C30 C40 C21 1.1(6) . . . . ?
C32 C18 C34 C2 -178.6(4) . . . . ?
C32 C18 C37 C19 178.6(4) . . . . ?
C36 N6 C38 C42 1.7(8) . . . . ?
C36 C6 C21 C40 178.5(5) . . . . ?
C38 N6 C36 C6 177.4(4) . . . . ?
C38 N6 C36 C15 -2.1(8) . . . . ?
C38 C42 C3 C15 0.6(9) . . . . ?
C40 C30 C35 C13 -179.2(4) . . . . ?
C40 C30 C5 C39 179.2(4) . . . . ?
C42 C3 C15 C36 -1.0(9) . . . . ?
C21 C6 C36 N6 177.1(5) . . . . ?
C21 C6 C36 C15 -3.5(9) . . . . ?
C23 C11 C17 C16 -2.9(9) . . . . ?
C25 N1 C4 C1 177.7(5) . . . . ?
C25 N1 C4 C33 0.3(8) . . . . ?
C33 C31 C41 C25 -0.9(11) . . . . ?
C17 C11 C23 C20 1.5(9) . . . . ?
C41 C31 C33 C4 0.1(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 444 electrons were 
found in a volume of 1584Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[H2O] per Asymmetric Unit 
which account for 440 electrons 
per unit cell.
;
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 -0.894 -0.392 0.250 791.9 222.0 '22 H2O'
2 -0.517 -0.475 0.750 791.9 221.9 '22 H2O'

_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2283439'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6, 2(Cl)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6'
_chemical_formula_weight         776.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
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                   11.4940(5)
_cell_length_b                   11.4940(5)
_cell_length_c                   35.533(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4694.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4462
_cell_measurement_theta_min      3.7030
_cell_measurement_theta_max      26.7460
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.53'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            12160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.488
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1972
_reflns_number_total             2882
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.058
_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)+(0.1384P)²+3.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) Cl1(0.5)
3.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C4(H4), C1(H1), C3(H3), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.500000 0.750000 0.625000 0.0547(3) Uani 1 4 d S T P . .
N1 N 0.6374(2) 0.6533(2) 0.63250(7) 0.0585(6) Uani 1 1 d . . . . .
N2 N 0.500000 0.750000 0.67722(11) 0.0540(8) Uani 1 2 d S T P . .
C5 C 0.6620(3) 0.6332(3) 0.66943(9) 0.0599(7) Uani 1 1 d . . . . .
C6 C 0.5824(2) 0.6916(2) 0.69581(9) 0.0572(7) Uani 1 1 d . . . . .
C7 C 0.5855(3) 0.6909(3) 0.73459(10) 0.0632(8) Uani 1 1 d . . . . .
H7 H 0.644293 0.651243 0.747198 0.076 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.750000 0.75481(13) 0.0604(10) Uani 1 2 d S T P . .
C2 C 0.7975(3) 0.5357(3) 0.61488(12) 0.0780(10) Uani 1 1 d . . . . .
H2 H 0.844031 0.504275 0.596031 0.094 Uiso 1 1 calc R U . . .
C4 C 0.7545(3) 0.5636(3) 0.67970(11) 0.0739(9) Uani 1 1 d . . . . .
H4 H 0.771738 0.550788 0.704929 0.089 Uiso 1 1 calc R U . . .
C1 C 0.7040(3) 0.6056(3) 0.60573(10) 0.0665(8) Uani 1 1 d . . . . .
H1 H 0.687016 0.619871 0.580552 0.080 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.750000 0.79681(14) 0.0666(11) Uani 1 2 d S T P . .
C3 C 0.8209(3) 0.5132(4) 0.65160(11) 0.0795(10) Uani 1 1 d . . . . .
H3 H 0.881899 0.463678 0.657914 0.095 Uiso 1 1 calc R U . . .
C10 C 0.4339(3) 0.8273(4) 0.81705(11) 0.0827(10) Uani 1 1 d . . . . .
H10 H 0.387616 0.880976 0.804431 0.099 Uiso 1 1 calc R U . . .
C11 C 0.4352(4) 0.8264(5) 0.85588(12) 0.0917(12) Uani 1 1 d . . . . .
H11 H 0.389879 0.880175 0.868802 0.110 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.750000 0.87578(16) 0.0880(18) Uani 1 2 d S T P . .
C13 C 0.500000 0.750000 0.91840(17) 0.114(3) Uani 1 2 d S T P . .
H13A H 0.449046 0.810037 0.927403 0.170 Uiso 0.5 1 calc R U P A -1
H13B H 0.473483 0.675854 0.927403 0.170 Uiso 0.5 1 calc R U P A -1
H13C H 0.577471 0.764109 0.927403 0.170 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.7586(3) 0.5723(4) 0.51824(8) 0.1573(15) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.950(3) . ?
Co1 N1 1.950(3) 6_564 ?
Co1 N1 1.950(3) 15_566 ?
Co1 N1 1.950(3) 12_767 ?
Co1 N2 1.856(4) . ?
Co1 N2 1.856(4) 15_566 ?
N1 C5 1.362(4) . ?
N1 C1 1.338(4) . ?
N2 C6 1.336(3) . ?
N2 C6 1.336(3) 6_564 ?
C5 C6 1.472(4) . ?
C5 C4 1.380(4) . ?
C6 C7 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?
C8 C9 1.492(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(5) . ?
C2 C3 1.357(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(5) . ?
C1 H1 0.9300 . ?
C9 C10 1.372(5) . ?
C9 C10 1.372(5) 6_564 ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.351(6) . ?
C12 C13 1.514(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 91.07(2) . 15_566 ?
N1 Co1 N1 91.07(2) 12_767 6_564 ?
N1 Co1 N1 91.07(2) 15_566 6_564 ?
N1 Co1 N1 164.30(15) 15_566 12_767 ?
N1 Co1 N1 164.30(15) . 6_564 ?
N1 Co1 N1 91.07(2) . 12_767 ?
N2 Co1 N1 97.85(8) . 12_767 ?
N2 Co1 N1 97.85(8) 15_566 . ?
N2 Co1 N1 82.15(8) 15_566 15_566 ?
N2 Co1 N1 82.15(8) 15_566 12_767 ?
N2 Co1 N1 97.85(8) . 15_566 ?
N2 Co1 N1 82.15(8) . . ?
N2 Co1 N1 82.15(8) . 6_564 ?
N2 Co1 N1 97.85(8) 15_566 6_564 ?
N2 Co1 N2 180.0 . 15_566 ?
C5 N1 Co1 113.4(2) . . ?
C1 N1 Co1 126.8(2) . . ?
C1 N1 C5 119.8(3) . . ?
C6 N2 Co1 119.64(19) . . ?
C6 N2 Co1 119.64(19) 6_564 . ?
C6 N2 C6 120.7(4) 6_564 . ?
N1 C5 C6 114.1(3) . . ?
N1 C5 C4 120.9(3) . . ?
C4 C5 C6 125.1(3) . . ?
N2 C6 C5 110.8(3) . . ?
N2 C6 C7 121.0(3) . . ?
C7 C6 C5 128.2(3) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C7 118.0(4) . 6_564 ?
C7 C8 C9 121.0(2) 6_564 . ?
C7 C8 C9 121.0(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 C8 121.6(2) 6_564 . ?
C10 C9 C10 116.8(5) 6_564 . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(4) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C11 116.9(5) 6_564 . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 C13 121.6(3) 6_564 . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C5 C6 -1.9(3) . . . . ?
Co1 N1 C5 C4 178.1(3) . . . . ?
Co1 N1 C1 C2 -178.1(3) . . . . ?
Co1 N2 C6 C5 -0.8(3) . . . . ?
Co1 N2 C6 C7 179.3(2) . . . . ?
N1 Co1 N2 C6 -90.18(16) 15_566 . . 6_564 ?
N1 Co1 N2 C6 89.82(16) 12_767 . . 6_564 ?
N1 Co1 N2 C6 89.82(16) 15_566 . . . ?
N1 Co1 N2 C6 -0.18(16) 6_564 . . 6_564 ?
N1 Co1 N2 C6 179.82(16) . . . 6_564 ?
N1 Co1 N2 C6 -0.18(16) . . . . ?
N1 Co1 N2 C6 -90.18(16) 12_767 . . . ?
N1 Co1 N2 C6 179.82(16) 6_564 . . . ?
N1 C5 C6 N2 1.7(3) . . . . ?
N1 C5 C6 C7 -178.4(3) . . . . ?
N1 C5 C4 C3 -0.8(5) . . . . ?
N2 C6 C7 C8 1.4(4) . . . . ?
C5 N1 C1 C2 0.3(5) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
C5 C4 C3 C2 2.3(6) . . . . ?
C6 N2 C6 C5 179.2(3) 6_564 . . . ?
C6 N2 C6 C7 -0.7(2) 6_564 . . . ?
C6 C5 C4 C3 179.2(3) . . . . ?
C6 C7 C8 C7 -0.66(19) . . . 6_564 ?
C6 C7 C8 C9 179.3(2) . . . . ?
C7 C8 C9 C10 -14.8(3) 6_564 . . . ?
C7 C8 C9 C10 -14.8(3) . . . 6_564 ?
C7 C8 C9 C10 165.2(3) . . . . ?
C7 C8 C9 C10 165.2(3) 6_564 . . 6_564 ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C4 C5 C6 N2 -178.3(3) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C3 C2 C1 N1 1.2(6) . . . . ?
C10 C9 C10 C11 0.2(3) 6_564 . . . ?
C10 C11 C12 C11 0.2(3) . . . 6_564 ?
C10 C11 C12 C13 -179.8(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 -0.782 -0.361 -0.542 1245.8 203.4 '20.8 H2O'

_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_e
_database_code_depnum_ccdc_archive 'CCDC 2283438'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O2'
_chemical_formula_weight         808.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.725(2)
_cell_length_b                   11.525(2)
_cell_length_c                   19.766(4)
_cell_angle_alpha                106.16(3)
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                97.02(3)
_cell_volume                     2311.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11110
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      28.4020
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7891
_reflns_number_total             10726
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.061
_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)+(0.1213P)²+0.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C41 \\sim O2A-C41
 with sigma of 0.02
 O2-C44 \\sim O2A-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim C41 \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O2 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 O2, C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O2A, C41, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(O2A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
;
_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 0.62774(3) 0.65840(3) 0.27856(2) 0.04011(14) Uani 1 1 d . . . . .
O2 O 0.3295(15) 0.8416(14) 0.7717(6) 0.088(3) Uani 0.508(9) 1 d D U P A 1
O2A O 0.3646(13) 0.8708(13) 0.7799(5) 0.075(3) Uani 0.492(9) 1 d D U P A 2
O3 O 0.9531(3) 0.4440(3) -0.20736(12) 0.0858(9) Uani 1 1 d . . . . .
N1 N 0.6792(2) 0.6241(2) 0.18855(11) 0.0436(5) Uani 1 1 d . . . . .
N2 N 0.4933(2) 0.5252(2) 0.23057(11) 0.0428(5) Uani 1 1 d . . . . .
N3 N 0.7750(2) 0.7831(2) 0.29997(12) 0.0450(5) Uani 1 1 d . . . . .
N4 N 0.7240(2) 0.5512(2) 0.31439(11) 0.0412(5) Uani 1 1 d . . . . .
N5 N 0.5772(2) 0.6924(2) 0.36870(11) 0.0410(5) Uani 1 1 d . . . . .
N6 N 0.5193(2) 0.7770(2) 0.26925(11) 0.0436(5) Uani 1 1 d . . . . .
C1 C 0.3938(3) 0.4821(3) 0.25831(15) 0.0461(6) Uani 1 1 d . . . . .
H1 H 0.385778 0.517624 0.305805 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3049(3) 0.3881(3) 0.21898(17) 0.0564(7) Uani 1 1 d . . . . .
H2 H 0.236998 0.360428 0.239662 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3146(3) 0.3336(3) 0.14885(18) 0.0605(8) Uani 1 1 d . . . . .
H3 H 0.253740 0.269113 0.121804 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4161(3) 0.3758(3) 0.11896(16) 0.0555(7) Uani 1 1 d . . . . .
H4 H 0.425295 0.339631 0.071704 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5040(3) 0.4732(3) 0.16088(14) 0.0463(6) Uani 1 1 d . . . . .
C6 C 0.6138(3) 0.5292(3) 0.13636(14) 0.0471(6) Uani 1 1 d . . . . .
C7 C 0.6553(3) 0.4982(3) 0.07012(14) 0.0525(7) Uani 1 1 d . . . . .
H7 H 0.610103 0.433076 0.033866 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7648(3) 0.5643(3) 0.05726(15) 0.0523(7) Uani 1 1 d . . . . .
C9 C 0.8283(3) 0.6622(3) 0.11304(15) 0.0514(7) Uani 1 1 d . . . . .
H9 H 0.901215 0.708214 0.106383 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7833(3) 0.6907(3) 0.17792(14) 0.0464(6) Uani 1 1 d . . . . .
C11 C 0.8368(3) 0.7877(3) 0.24320(14) 0.0456(6) Uani 1 1 d . . . . .
C12 C 0.9396(3) 0.8753(3) 0.24903(17) 0.0585(8) Uani 1 1 d . . . . .
H12 H 0.979668 0.878472 0.209532 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9826(3) 0.9590(3) 0.31499(19) 0.0651(9) Uani 1 1 d . . . . .
H13 H 1.052146 1.018868 0.320355 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9209(3) 0.9519(3) 0.37196(18) 0.0597(8) Uani 1 1 d . . . . .
H14 H 0.949105 1.006634 0.416552 0.072 Uiso 1 1 calc R U . . .
C15 C 0.8176(3) 0.8641(3) 0.36312(15) 0.0495(7) Uani 1 1 d . . . . .
H15 H 0.775942 0.860697 0.402091 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8131(3) 0.5296(3) -0.01215(15) 0.0546(7) Uani 1 1 d . . . . .
C17 C 0.7646(4) 0.4197(4) -0.06426(18) 0.0689(9) Uani 1 1 d . . . . .
H17 H 0.701132 0.365967 -0.054825 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8094(4) 0.3896(4) -0.12954(18) 0.0697(10) Uani 1 1 d . . . . .
H18 H 0.774893 0.316514 -0.163567 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9032(3) 0.4653(4) -0.14452(16) 0.0636(9) Uani 1 1 d . . . . .
C20 C 0.9558(3) 0.5734(4) -0.09329(17) 0.0724(11) Uani 1 1 d . . . . .
H20 H 1.021621 0.624842 -0.102578 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9098(3) 0.6042(4) -0.02831(17) 0.0682(9) Uani 1 1 d . . . . .
H21 H 0.945011 0.677316 0.005469 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8868(4) 0.3509(4) -0.26588(18) 0.0774(11) Uani 1 1 d . . . . .
H22A H 0.931916 0.345026 -0.306342 0.116 Uiso 1 1 calc R U . . .
H22B H 0.803877 0.369714 -0.276346 0.116 Uiso 1 1 calc R U . . .
H22C H 0.879347 0.274474 -0.254910 0.116 Uiso 1 1 calc R U . . .
C23 C 0.8060(3) 0.4826(3) 0.28071(16) 0.0522(7) Uani 1 1 d . . . . .
H23 H 0.815530 0.479877 0.233988 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8759(3) 0.4167(3) 0.31342(18) 0.0626(9) Uani 1 1 d . . . . .
H24 H 0.933384 0.371739 0.289356 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8606(3) 0.4176(3) 0.38188(18) 0.0590(8) Uani 1 1 d . . . . .
H25 H 0.906666 0.372472 0.404271 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7760(3) 0.4863(3) 0.41712(15) 0.0506(7) Uani 1 1 d . . . . .
H26 H 0.763992 0.487450 0.463343 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7092(3) 0.5533(2) 0.38255(13) 0.0407(6) Uani 1 1 d . . . . .
C28 C 0.6213(3) 0.6346(2) 0.41426(13) 0.0395(5) Uani 1 1 d . . . . .
C29 C 0.5847(3) 0.6578(3) 0.48119(13) 0.0433(6) Uani 1 1 d . . . . .
H29 H 0.613767 0.616318 0.512085 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5031(3) 0.7443(2) 0.50287(13) 0.0415(6) Uani 1 1 d . . . . .
C31 C 0.4602(3) 0.8028(3) 0.45388(13) 0.0431(6) Uani 1 1 d . . . . .
H31 H 0.405885 0.860151 0.466373 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4986(3) 0.7751(2) 0.38730(13) 0.0411(6) Uani 1 1 d . . . . .
C33 C 0.4642(3) 0.8242(3) 0.32834(13) 0.0435(6) Uani 1 1 d . . . . .
C34 C 0.3821(3) 0.9092(3) 0.33032(16) 0.0536(7) Uani 1 1 d . . . . .
H34 H 0.345489 0.940923 0.371197 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3559(4) 0.9457(3) 0.27037(18) 0.0648(9) Uani 1 1 d . . . . .
H35 H 0.300522 1.001852 0.270261 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4129(4) 0.8980(3) 0.21034(18) 0.0651(9) Uani 1 1 d . . . . .
H36 H 0.396090 0.921911 0.169698 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4945(3) 0.8147(3) 0.21136(15) 0.0531(7) Uani 1 1 d . . . . .
H37 H 0.533418 0.783835 0.171240 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4617(3) 0.7721(3) 0.57425(14) 0.0450(6) Uani 1 1 d . . . . .
C39 C 0.5259(3) 0.7401(3) 0.62917(15) 0.0562(8) Uani 1 1 d . . . . .
H39 H 0.595528 0.699617 0.620753 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4871(4) 0.7680(3) 0.69591(16) 0.0680(10) Uani 1 1 d . . . . .
H40 H 0.530269 0.745420 0.731905 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3859(4) 0.8282(3) 0.70961(16) 0.0690(10) Uani 1 1 d D U . . .
C42 C 0.3207(4) 0.8596(3) 0.65635(18) 0.0661(9) Uani 1 1 d . . . . .
H42 H 0.250783 0.899367 0.665277 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3586(3) 0.8321(3) 0.58961(16) 0.0552(7) Uani 1 1 d . . . . .
H43 H 0.314021 0.854385 0.553979 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2511(11) 0.9155(10) 0.7936(5) 0.110(4) Uani 0.508(9) 1 d D U P A 1
H44A H 0.171202 0.869640 0.795662 0.166 Uiso 0.508(9) 1 calc R U P A 1
H44B H 0.239617 0.963365 0.761494 0.166 Uiso 0.508(9) 1 calc R U P A 1
H44C H 0.283812 0.968634 0.840090 0.166 Uiso 0.508(9) 1 calc R U P A 1
C44A C 0.4076(11) 0.8390(10) 0.8342(5) 0.099(3) Uani 0.492(9) 1 d D U P A 2
H44D H 0.378009 0.753953 0.827034 0.148 Uiso 0.492(9) 1 calc R U P A 2
H44E H 0.378235 0.886791 0.876139 0.148 Uiso 0.492(9) 1 calc R U P A 2
H44F H 0.498481 0.852852 0.839735 0.148 Uiso 0.492(9) 1 calc R U P A 2
Cl1 Cl 0.77686(14) 1.00077(16) 0.52915(7) 0.1152(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75667(14) 0.48409(15) 0.59382(6) 0.1084(4) Uani 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
Co1 N1 1.859(2) . ?
Co1 N2 1.937(3) . ?
Co1 N3 1.932(3) . ?
Co1 N4 1.941(2) . ?
Co1 N5 1.857(2) . ?
Co1 N6 1.936(3) . ?
O2 C41 1.394(10) . ?
O2 C44 1.284(17) . ?
O2A C41 1.387(9) . ?
O2A C44A 1.295(17) . ?
O3 C19 1.366(4) . ?
O3 C22 1.406(5) . ?
N1 C6 1.347(4) . ?
N1 C10 1.342(4) . ?
N2 C1 1.344(3) . ?
N2 C5 1.362(3) . ?
N3 C11 1.360(3) . ?
N3 C15 1.337(4) . ?
N4 C23 1.348(4) . ?
N4 C27 1.364(3) . ?
N5 C28 1.348(3) . ?
N5 C32 1.344(3) . ?
N6 C33 1.360(3) . ?
N6 C37 1.350(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.457(4) . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(4) . ?
C8 C9 1.395(4) . ?
C8 C16 1.475(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 C11 1.469(4) . ?
C11 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(5) . ?
C16 C21 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(5) . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(4) . ?
C27 C28 1.466(4) . ?
C28 C29 1.376(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.408(4) . ?
C30 C31 1.403(4) . ?
C30 C38 1.476(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 C33 1.469(4) . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(4) . ?
C38 C43 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(5) . ?
C41 C42 1.370(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 82.10(10) . . ?
N1 Co1 N3 81.90(10) . . ?
N1 Co1 N4 97.64(10) . . ?
N1 Co1 N6 98.21(10) . . ?
N2 Co1 N4 92.16(10) . . ?
N3 Co1 N2 163.97(9) . . ?
N3 Co1 N4 90.89(10) . . ?
N3 Co1 N6 90.48(10) . . ?
N5 Co1 N1 179.65(10) . . ?
N5 Co1 N2 98.04(10) . . ?
N5 Co1 N3 97.96(10) . . ?
N5 Co1 N4 82.04(10) . . ?
N5 Co1 N6 82.11(10) . . ?
N6 Co1 N2 90.87(10) . . ?
N6 Co1 N4 164.12(9) . . ?
C44 O2 C41 126.0(15) . . ?
C44A O2A C41 129.0(13) . . ?
C19 O3 C22 117.8(3) . . ?
C6 N1 Co1 118.83(19) . . ?
C10 N1 Co1 119.37(19) . . ?
C10 N1 C6 121.7(2) . . ?
C1 N2 Co1 127.31(19) . . ?
C1 N2 C5 118.7(2) . . ?
C5 N2 Co1 113.97(19) . . ?
C11 N3 Co1 114.49(19) . . ?
C15 N3 Co1 126.5(2) . . ?
C15 N3 C11 119.0(3) . . ?
C23 N4 Co1 127.07(19) . . ?
C23 N4 C27 118.7(2) . . ?
C27 N4 Co1 114.16(18) . . ?
C28 N5 Co1 119.24(18) . . ?
C32 N5 Co1 119.25(18) . . ?
C32 N5 C28 121.5(2) . . ?
C33 N6 Co1 114.22(18) . . ?
C37 N6 Co1 126.7(2) . . ?
C37 N6 C33 119.1(3) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.3(3) . . ?
N2 C5 C6 113.8(3) . . ?
C4 C5 C6 124.8(3) . . ?
N1 C6 C5 111.1(2) . . ?
N1 C6 C7 119.4(3) . . ?
C7 C6 C5 129.4(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C16 121.3(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C16 121.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
N1 C10 C9 120.6(3) . . ?
N1 C10 C11 110.8(2) . . ?
C9 C10 C11 128.6(3) . . ?
N3 C11 C10 113.3(2) . . ?
N3 C11 C12 121.5(3) . . ?
C12 C11 C10 125.2(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C8 121.9(3) . . ?
C21 C16 C8 121.2(3) . . ?
C21 C16 C17 116.9(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
O3 C19 C20 115.4(3) . . ?
C18 C19 O3 125.1(3) . . ?
C18 C19 C20 119.5(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.9(3) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 119.0 . . ?
N4 C23 C24 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
N4 C27 C26 121.3(2) . . ?
N4 C27 C28 113.5(2) . . ?
C26 C27 C28 125.1(2) . . ?
N5 C28 C27 111.0(2) . . ?
N5 C28 C29 120.3(2) . . ?
C29 C28 C27 128.7(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C38 121.7(2) . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C38 120.5(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 120.6(2) . . ?
N5 C32 C33 110.8(2) . . ?
C31 C32 C33 128.6(2) . . ?
N6 C33 C32 113.6(2) . . ?
N6 C33 C34 121.6(3) . . ?
C34 C33 C32 124.8(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
N6 C37 C36 121.5(3) . . ?
N6 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C30 121.2(3) . . ?
C43 C38 C30 121.4(3) . . ?
C43 C38 C39 117.4(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 O2 123.4(9) . . ?
C40 C41 O2A 117.6(8) . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 O2 115.8(9) . . ?
C42 C41 O2A 122.0(8) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2A C44A H44D 109.5 . . ?
O2A C44A H44E 109.5 . . ?
O2A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C6 C5 3.8(3) . . . . ?
Co1 N1 C6 C7 -176.3(2) . . . . ?
Co1 N1 C10 C9 175.7(2) . . . . ?
Co1 N1 C10 C11 -2.5(3) . . . . ?
Co1 N2 C1 C2 179.6(2) . . . . ?
Co1 N2 C5 C4 179.4(2) . . . . ?
Co1 N2 C5 C6 -0.6(3) . . . . ?
Co1 N3 C11 C10 -3.9(3) . . . . ?
Co1 N3 C11 C12 176.7(2) . . . . ?
Co1 N3 C15 C14 -177.6(2) . . . . ?
Co1 N4 C23 C24 175.2(3) . . . . ?
Co1 N4 C27 C26 -177.0(2) . . . . ?
Co1 N4 C27 C28 1.2(3) . . . . ?
Co1 N5 C28 C27 1.8(3) . . . . ?
Co1 N5 C28 C29 -179.7(2) . . . . ?
Co1 N5 C32 C31 -179.6(2) . . . . ?
Co1 N5 C32 C33 1.0(3) . . . . ?
Co1 N6 C33 C32 0.0(3) . . . . ?
Co1 N6 C33 C34 -179.0(2) . . . . ?
Co1 N6 C37 C36 178.4(3) . . . . ?
O2 C41 C42 C43 -170.1(7) . . . . ?
O2A C41 C42 C43 169.4(7) . . . . ?
O3 C19 C20 C21 178.7(4) . . . . ?
N1 C6 C7 C8 0.4(5) . . . . ?
N1 C10 C11 N3 4.1(4) . . . . ?
N1 C10 C11 C12 -176.6(3) . . . . ?
N2 Co1 N1 C6 -3.4(2) . . . . ?
N2 Co1 N1 C10 179.5(2) . . . . ?
N2 Co1 N5 C28 90.2(2) . . . . ?
N2 Co1 N5 C32 -90.6(2) . . . . ?
N2 C1 C2 C3 0.2(5) . . . . ?
N2 C5 C6 N1 -1.9(4) . . . . ?
N2 C5 C6 C7 178.3(3) . . . . ?
N3 Co1 N1 C6 177.6(2) . . . . ?
N3 Co1 N1 C10 0.4(2) . . . . ?
N3 Co1 N5 C28 -90.7(2) . . . . ?
N3 Co1 N5 C32 88.6(2) . . . . ?
N3 C11 C12 C13 1.5(5) . . . . ?
N4 Co1 N1 C6 87.7(2) . . . . ?
N4 Co1 N1 C10 -89.4(2) . . . . ?
N4 Co1 N5 C28 -0.9(2) . . . . ?
N4 Co1 N5 C32 178.4(2) . . . . ?
N4 C23 C24 C25 1.6(5) . . . . ?
N4 C27 C28 N5 -1.9(3) . . . . ?
N4 C27 C28 C29 179.7(3) . . . . ?
N5 C28 C29 C30 -1.5(4) . . . . ?
N5 C32 C33 N6 -0.6(3) . . . . ?
N5 C32 C33 C34 178.4(3) . . . . ?
N6 Co1 N1 C6 -93.1(2) . . . . ?
N6 Co1 N1 C10 89.7(2) . . . . ?
N6 Co1 N5 C28 179.9(2) . . . . ?
N6 Co1 N5 C32 -0.8(2) . . . . ?
N6 C33 C34 C35 0.3(5) . . . . ?
C1 N2 C5 C4 -1.3(4) . . . . ?
C1 N2 C5 C6 178.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N2 1.5(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 N1 178.1(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 N2 C1 C2 0.4(4) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C6 N1 C10 C9 -1.4(4) . . . . ?
C6 N1 C10 C11 -179.6(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C16 177.6(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C16 C17 -10.1(5) . . . . ?
C7 C8 C16 C21 170.6(3) . . . . ?
C8 C9 C10 N1 0.9(5) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C8 C16 C17 C18 178.9(3) . . . . ?
C8 C16 C21 C20 -179.7(3) . . . . ?
C9 C8 C16 C17 168.3(3) . . . . ?
C9 C8 C16 C21 -11.0(5) . . . . ?
C9 C10 C11 N3 -173.9(3) . . . . ?
C9 C10 C11 C12 5.4(5) . . . . ?
C10 N1 C6 C5 -179.1(3) . . . . ?
C10 N1 C6 C7 0.8(4) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C11 N3 C15 C14 0.5(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 N3 0.7(5) . . . . ?
C15 N3 C11 C10 177.7(3) . . . . ?
C15 N3 C11 C12 -1.6(4) . . . . ?
C16 C8 C9 C10 -178.2(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C21 C20 1.0(6) . . . . ?
C17 C18 C19 O3 -179.6(4) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C21 C16 C17 C18 -1.9(6) . . . . ?
C22 O3 C19 C18 13.9(6) . . . . ?
C22 O3 C19 C20 -166.6(4) . . . . ?
C23 N4 C27 C26 -0.4(4) . . . . ?
C23 N4 C27 C28 177.8(2) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 N4 1.1(5) . . . . ?
C25 C26 C27 C28 -176.9(3) . . . . ?
C26 C27 C28 N5 176.3(3) . . . . ?
C26 C27 C28 C29 -2.2(5) . . . . ?
C27 N4 C23 C24 -0.9(5) . . . . ?
C27 C28 C29 C30 176.8(3) . . . . ?
C28 N5 C32 C31 -0.3(4) . . . . ?
C28 N5 C32 C33 -179.8(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C38 -179.9(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C38 C39 17.4(4) . . . . ?
C29 C30 C38 C43 -163.4(3) . . . . ?
C30 C31 C32 N5 -0.1(4) . . . . ?
C30 C31 C32 C33 179.3(3) . . . . ?
C30 C38 C39 C40 179.2(3) . . . . ?
C30 C38 C43 C42 -179.2(3) . . . . ?
C31 C30 C38 C39 -163.6(3) . . . . ?
C31 C30 C38 C43 15.6(4) . . . . ?
C31 C32 C33 N6 -180.0(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 N5 C28 C27 -177.5(2) . . . . ?
C32 N5 C28 C29 1.1(4) . . . . ?
C32 C33 C34 C35 -178.6(3) . . . . ?
C33 N6 C37 C36 -1.3(5) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 N6 0.9(6) . . . . ?
C37 N6 C33 C32 179.7(3) . . . . ?
C37 N6 C33 C34 0.7(4) . . . . ?
C38 C30 C31 C32 -179.4(3) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C38 C43 C42 0.1(5) . . . . ?
C39 C40 C41 O2 169.3(7) . . . . ?
C39 C40 C41 O2A -169.7(7) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C41 C42 C43 C38 0.5(6) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C44 O2 C41 C40 166.0(11) . . . . ?
C44 O2 C41 C42 -25.4(16) . . . . ?
C44A O2A C41 C40 -17.8(17) . . . . ?
C44A O2A C41 C42 171.5(11) . . . . ?

_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 -0.607 0.000 0.000 607.1 146.5 '16 H2O'

_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_b
_database_code_depnum_ccdc_archive 'CCDC 2283440'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Co N6, 2(Cl)'
_chemical_formula_sum            'C42 H30 Cl2 Co N6'
_chemical_formula_weight         748.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.6413(7)
_cell_length_b                   11.5087(6)
_cell_length_c                   19.8685(11)
_cell_angle_alpha                97.120(4)
_cell_angle_beta                 95.761(5)
_cell_angle_gamma                111.838(6)
_cell_volume                     2212.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8943
_cell_measurement_theta_min      3.0900
_cell_measurement_theta_max      28.9430
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.53'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20797
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.494
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7928
_reflns_number_total             10239
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.100
_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     460
_refine_ls_number_reflns         10239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.036
_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)+(0.1349P)²+1.7049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C101(H101)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18),
 C20(H20), C24(H24), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C42(H42), C43(H43), C44(H44),
 C45(H45), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47366(4) 0.24338(4) 0.25415(2) 0.03062(13) Uani 1 1 d . . . . .
N1 N 0.2999(3) 0.1441(2) 0.27879(12) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.3835(3) 0.1615(2) 0.16634(12) 0.0314(5) Uani 1 1 d . . . . .
N3 N 0.6230(3) 0.3210(2) 0.20473(12) 0.0336(5) Uani 1 1 d . . . . .
N4 N 0.4260(3) 0.3906(2) 0.25854(12) 0.0351(5) Uani 1 1 d . . . . .
N7 N 0.5424(3) 0.1156(2) 0.27482(12) 0.0339(5) Uani 1 1 d . . . . .
N8 N 0.5650(3) 0.3228(2) 0.34196(12) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.6345(3) 0.2674(3) 0.37724(15) 0.0349(6) Uani 1 1 d . . . . .
C3 C 0.7139(4) 0.3297(3) 0.43993(16) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.762548 0.291721 0.464371 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7208(3) 0.4508(3) 0.46653(15) 0.0377(7) Uani 1 1 d . . . . .
C5 C 0.6423(4) 0.5033(3) 0.43003(15) 0.0396(7) Uani 1 1 d . . . . .
H5 H 0.642455 0.582111 0.447605 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5640(3) 0.4360(3) 0.36712(15) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.4782(3) 0.4739(3) 0.31886(15) 0.0352(6) Uani 1 1 d . . . . .
C9 C 0.6161(3) 0.1436(3) 0.33917(15) 0.0349(6) Uani 1 1 d . . . . .
C11 C 0.5190(4) 0.0054(3) 0.23536(16) 0.0399(7) Uani 1 1 d . . . . .
H11 H 0.467814 -0.014180 0.191725 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6644(4) 0.0593(3) 0.36415(18) 0.0474(8) Uani 1 1 d . . . . .
H12 H 0.711462 0.077873 0.408723 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6417(5) -0.0539(4) 0.3216(2) 0.0540(9) Uani 1 1 d . . . . .
H13 H 0.675958 -0.111137 0.336863 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7456(3) 0.4135(3) 0.23124(17) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.765794 0.444187 0.278258 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6875(4) 0.3253(3) 0.09252(17) 0.0472(8) Uani 1 1 d . . . . .
H16 H 0.666179 0.294055 0.045553 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4533(3) 0.1820(3) 0.11325(15) 0.0353(6) Uani 1 1 d . . . . .
C18 C 0.3923(3) 0.1157(3) 0.04790(15) 0.0389(7) Uani 1 1 d . . . . .
H18 H 0.441144 0.128026 0.011309 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2549(3) 0.0290(3) 0.03775(15) 0.0370(7) Uani 1 1 d . . . . .
C20 C 0.1856(3) 0.0129(3) 0.09379(15) 0.0375(7) Uani 1 1 d . . . . .
H20 H 0.093987 -0.042096 0.088058 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2542(3) 0.0793(3) 0.15792(14) 0.0336(6) Uani 1 1 d . . . . .
C24 C 0.8127(4) 0.4191(4) 0.12061(19) 0.0534(9) Uani 1 1 d . . . . .
H24 H 0.877581 0.452363 0.092656 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0751(4) -0.0096(3) 0.23268(18) 0.0454(8) Uani 1 1 d . . . . .
H26 H 0.010775 -0.060963 0.195006 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2680(4) 0.1395(3) 0.34238(15) 0.0404(7) Uani 1 1 d . . . . .
H28 H 0.333834 0.190167 0.379710 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1414(4) 0.0624(4) 0.35388(18) 0.0492(8) Uani 1 1 d . . . . .
H29 H 0.122345 0.059840 0.398476 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1869(4) -0.0452(3) -0.03144(16) 0.0401(7) Uani 1 1 d . . . . .
C31 C 0.0738(4) -0.1601(4) -0.03819(18) 0.0521(9) Uani 1 1 d . . . . .
H31 H 0.041766 -0.189833 0.000790 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2317(4) -0.0038(4) -0.09055(18) 0.0572(10) Uani 1 1 d . . . . .
H32 H 0.307160 0.072066 -0.087321 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0529(5) -0.1887(4) -0.15989(18) 0.0606(11) Uani 1 1 d . . . . .
H33 H 0.008270 -0.236389 -0.202889 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1648(5) -0.0747(5) -0.15433(19) 0.0658(12) Uani 1 1 d . . . . .
H34 H 0.195045 -0.045902 -0.193824 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0095(4) -0.2295(4) -0.1025(2) 0.0587(10) Uani 1 1 d . . . . .
H35 H -0.065342 -0.305994 -0.106312 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0426(4) -0.0113(4) 0.29893(18) 0.0486(8) Uani 1 1 d . . . . .
H36 H -0.044856 -0.061620 0.305871 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8420(4) 0.4638(4) 0.19032(19) 0.0502(9) Uani 1 1 d . . . . .
H37 H 0.926557 0.527676 0.209592 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8162(4) 0.5247(3) 0.52944(16) 0.0431(8) Uani 1 1 d . . . . .
C42 C 0.4492(4) 0.5810(3) 0.33167(18) 0.0460(8) Uani 1 1 d . . . . .
H42 H 0.484493 0.636597 0.373408 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3676(4) 0.6040(4) 0.2819(2) 0.0521(9) Uani 1 1 d . . . . .
H43 H 0.345105 0.674647 0.289912 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3185(4) 0.5219(4) 0.2197(2) 0.0519(9) Uani 1 1 d . . . . .
H44 H 0.264825 0.537771 0.184982 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3502(4) 0.4167(3) 0.20986(16) 0.0430(7) Uani 1 1 d . . . . .
H45 H 0.317698 0.361816 0.167841 0.052 Uiso 1 1 calc R U . . .
C98 C 0.5933(3) 0.2781(3) 0.13601(15) 0.0345(6) Uani 1 1 d . . . . .
C99 C 0.8861(4) 0.6566(4) 0.5350(2) 0.0560(10) Uani 1 1 d . . . . .
H99 H 0.867699 0.697410 0.500005 0.067 Uiso 1 1 calc R U . . .
C100 C 0.9821(5) 0.7263(4) 0.5923(2) 0.0651(12) Uani 1 1 d . . . . .
H100 H 1.029874 0.813237 0.595257 0.078 Uiso 1 1 calc R U . . .
C101 C 1.0068(5) 0.6663(5) 0.6453(2) 0.0667(12) Uani 1 1 d . . . . .
H101 H 1.060195 0.708015 0.688033 0.080 Uiso 1 1 d R U . . .
C102 C 0.9380(5) 0.5374(5) 0.6405(2) 0.0755(15) Uani 1 1 d . . . . .
H102 H 0.954503 0.497734 0.676468 0.091 Uiso 1 1 calc R U . . .
C103 C 0.8437(5) 0.4657(4) 0.58219(19) 0.0594(11) Uani 1 1 d . . . . .
H103 H 0.799399 0.378174 0.578806 0.071 Uiso 1 1 calc R U . . .
C104 C 0.5685(4) -0.0806(3) 0.25717(18) 0.0473(8) Uani 1 1 d . . . . .
H104 H 0.552189 -0.156399 0.228226 0.057 Uiso 1 1 calc R U . . .
C105 C 0.2037(3) 0.0692(3) 0.22397(15) 0.0351(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41237(17) 0.18644(15) 0.51187(7) 0.0894(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3869(3) 0.7998(2) 0.08557(10) 0.1357(8) Uani 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
Co1 N1 1.926(3) . ?
Co1 N2 1.854(2) . ?
Co1 N3 1.940(3) . ?
Co1 N4 1.935(3) . ?
Co1 N7 1.938(3) . ?
Co1 N8 1.851(2) . ?
N1 C28 1.343(4) . ?
N1 C105 1.365(4) . ?
N2 C17 1.345(4) . ?
N2 C21 1.327(4) . ?
N3 C14 1.343(4) . ?
N3 C98 1.356(4) . ?
N4 C7 1.360(4) . ?
N4 C45 1.332(4) . ?
N7 C9 1.365(4) . ?
N7 C11 1.329(4) . ?
N8 C2 1.343(4) . ?
N8 C6 1.341(4) . ?
C2 C3 1.377(4) . ?
C2 C9 1.462(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 C5 1.396(5) . ?
C4 C38 1.468(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C7 1.473(4) . ?
C7 C42 1.379(5) . ?
C9 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C104 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C104 1.366(5) . ?
C14 H14 0.9300 . ?
C14 C37 1.375(5) . ?
C16 H16 0.9300 . ?
C16 C24 1.373(5) . ?
C16 C98 1.390(4) . ?
C17 C18 1.381(4) . ?
C17 C98 1.470(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(5) . ?
C19 C20 1.390(4) . ?
C19 C30 1.481(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(4) . ?
C21 C105 1.469(4) . ?
C24 H24 0.9300 . ?
C24 C37 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C36 1.395(5) . ?
C26 C105 1.374(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9300 . ?
C29 C36 1.376(5) . ?
C30 C31 1.398(5) . ?
C30 C32 1.385(5) . ?
C31 H31 0.9300 . ?
C31 C35 1.380(5) . ?
C32 H32 0.9300 . ?
C32 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(6) . ?
C33 C35 1.345(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C99 1.405(5) . ?
C38 C103 1.381(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(5) . ?
C45 H45 0.9300 . ?
C99 H99 0.9300 . ?
C99 C100 1.383(5) . ?
C100 H100 0.9300 . ?
C100 C101 1.383(7) . ?
C101 H101 0.9342 . ?
C101 C102 1.374(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.395(5) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 164.63(10) . . ?
N1 Co1 N4 90.85(11) . . ?
N1 Co1 N7 89.75(11) . . ?
N2 Co1 N1 82.37(10) . . ?
N2 Co1 N3 82.26(10) . . ?
N2 Co1 N4 98.62(11) . . ?
N2 Co1 N7 96.47(11) . . ?
N4 Co1 N3 91.20(11) . . ?
N4 Co1 N7 164.85(10) . . ?
N7 Co1 N3 92.23(11) . . ?
N8 Co1 N1 97.70(11) . . ?
N8 Co1 N2 178.94(11) . . ?
N8 Co1 N3 97.67(11) . . ?
N8 Co1 N4 82.44(11) . . ?
N8 Co1 N7 82.47(11) . . ?
C28 N1 Co1 127.1(2) . . ?
C28 N1 C105 119.1(3) . . ?
C105 N1 Co1 113.83(19) . . ?
C17 N2 Co1 118.9(2) . . ?
C21 N2 Co1 119.25(19) . . ?
C21 N2 C17 121.7(2) . . ?
C14 N3 Co1 126.8(2) . . ?
C14 N3 C98 119.1(3) . . ?
C98 N3 Co1 114.0(2) . . ?
C7 N4 Co1 114.1(2) . . ?
C45 N4 Co1 127.2(2) . . ?
C45 N4 C7 118.7(3) . . ?
C9 N7 Co1 113.6(2) . . ?
C11 N7 Co1 127.3(2) . . ?
C11 N7 C9 119.0(3) . . ?
C2 N8 Co1 118.8(2) . . ?
C6 N8 Co1 118.9(2) . . ?
C6 N8 C2 122.2(3) . . ?
N8 C2 C3 120.1(3) . . ?
N8 C2 C9 111.3(3) . . ?
C3 C2 C9 128.5(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C38 120.2(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C38 120.6(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
N8 C6 C5 120.1(3) . . ?
N8 C6 C7 111.3(2) . . ?
C5 C6 C7 128.6(3) . . ?
N4 C7 C6 113.2(3) . . ?
N4 C7 C42 121.6(3) . . ?
C42 C7 C6 125.2(3) . . ?
N7 C9 C2 113.6(3) . . ?
N7 C9 C12 121.3(3) . . ?
C12 C9 C2 125.0(3) . . ?
N7 C11 H11 119.0 . . ?
N7 C11 C104 121.9(3) . . ?
C104 C11 H11 119.0 . . ?
C9 C12 H12 120.6 . . ?
C9 C12 C13 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C104 C13 C12 119.4(4) . . ?
C104 C13 H13 120.3 . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C37 121.4(3) . . ?
C37 C14 H14 119.3 . . ?
C24 C16 H16 120.8 . . ?
C24 C16 C98 118.3(3) . . ?
C98 C16 H16 120.8 . . ?
N2 C17 C18 120.5(3) . . ?
N2 C17 C98 111.0(2) . . ?
C18 C17 C98 128.5(3) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C30 120.2(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C30 120.9(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
N2 C21 C20 120.9(3) . . ?
N2 C21 C105 111.2(2) . . ?
C20 C21 C105 127.9(3) . . ?
C16 C24 H24 120.1 . . ?
C16 C24 C37 119.8(3) . . ?
C37 C24 H24 120.1 . . ?
C36 C26 H26 120.5 . . ?
C105 C26 H26 120.5 . . ?
C105 C26 C36 118.9(3) . . ?
N1 C28 H28 119.0 . . ?
N1 C28 C29 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C36 119.5(3) . . ?
C36 C29 H29 120.3 . . ?
C31 C30 C19 119.9(3) . . ?
C32 C30 C19 121.8(3) . . ?
C32 C30 C31 118.4(3) . . ?
C30 C31 H31 119.9 . . ?
C35 C31 C30 120.2(3) . . ?
C35 C31 H31 119.9 . . ?
C30 C32 H32 119.9 . . ?
C34 C32 C30 120.2(4) . . ?
C34 C32 H32 119.9 . . ?
C34 C33 H33 120.3 . . ?
C35 C33 H33 120.3 . . ?
C35 C33 C34 119.4(3) . . ?
C32 C34 C33 120.5(4) . . ?
C32 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C31 C35 H35 119.3 . . ?
C33 C35 C31 121.3(4) . . ?
C33 C35 H35 119.3 . . ?
C26 C36 H36 120.4 . . ?
C29 C36 C26 119.2(3) . . ?
C29 C36 H36 120.4 . . ?
C14 C37 C24 119.6(3) . . ?
C14 C37 H37 120.2 . . ?
C24 C37 H37 120.2 . . ?
C99 C38 C4 119.8(3) . . ?
C103 C38 C4 121.0(3) . . ?
C103 C38 C99 119.1(3) . . ?
C7 C42 H42 120.6 . . ?
C43 C42 C7 118.7(3) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
N4 C45 C44 122.2(3) . . ?
N4 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
N3 C98 C16 121.8(3) . . ?
N3 C98 C17 113.6(3) . . ?
C16 C98 C17 124.6(3) . . ?
C38 C99 H99 119.8 . . ?
C100 C99 C38 120.4(4) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.9(4) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 124.8 . . ?
C102 C101 C100 120.1(4) . . ?
C102 C101 H101 114.7 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.5(4) . . ?
C103 C102 H102 119.7 . . ?
C38 C103 C102 120.0(4) . . ?
C38 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C11 C104 H104 120.2 . . ?
C13 C104 C11 119.5(3) . . ?
C13 C104 H104 120.2 . . ?
N1 C105 C21 113.3(3) . . ?
N1 C105 C26 121.3(3) . . ?
C26 C105 C21 125.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C28 C29 -178.2(3) . . . . ?
Co1 N1 C105 C21 0.8(3) . . . . ?
Co1 N1 C105 C26 178.6(3) . . . . ?
Co1 N2 C17 C18 175.2(2) . . . . ?
Co1 N2 C17 C98 -4.3(4) . . . . ?
Co1 N2 C21 C20 -177.4(2) . . . . ?
Co1 N2 C21 C105 0.6(4) . . . . ?
Co1 N3 C14 C37 -177.9(3) . . . . ?
Co1 N3 C98 C16 178.6(3) . . . . ?
Co1 N3 C98 C17 0.4(3) . . . . ?
Co1 N4 C7 C6 2.0(3) . . . . ?
Co1 N4 C7 C42 -177.1(3) . . . . ?
Co1 N4 C45 C44 177.4(3) . . . . ?
Co1 N7 C9 C2 -3.4(3) . . . . ?
Co1 N7 C9 C12 175.4(3) . . . . ?
Co1 N7 C11 C104 -176.8(3) . . . . ?
Co1 N8 C2 C3 173.9(2) . . . . ?
Co1 N8 C2 C9 -4.0(4) . . . . ?
Co1 N8 C6 C5 -173.8(2) . . . . ?
Co1 N8 C6 C7 3.8(4) . . . . ?
N1 Co1 N2 C17 -176.6(3) . . . . ?
N1 Co1 N2 C21 -0.2(2) . . . . ?
N1 Co1 N8 C2 90.5(2) . . . . ?
N1 Co1 N8 C6 -92.1(2) . . . . ?
N1 C28 C29 C36 -1.1(6) . . . . ?
N2 C17 C18 C19 1.7(5) . . . . ?
N2 C17 C98 N3 2.3(4) . . . . ?
N2 C17 C98 C16 -175.9(3) . . . . ?
N2 C21 C105 N1 -0.9(4) . . . . ?
N2 C21 C105 C26 -178.6(3) . . . . ?
N3 Co1 N2 C17 3.7(2) . . . . ?
N3 Co1 N2 C21 -179.9(3) . . . . ?
N3 Co1 N8 C2 -89.4(2) . . . . ?
N3 Co1 N8 C6 88.0(2) . . . . ?
N3 C14 C37 C24 0.2(6) . . . . ?
N4 Co1 N2 C17 93.7(2) . . . . ?
N4 Co1 N2 C21 -89.9(2) . . . . ?
N4 Co1 N8 C2 -179.6(3) . . . . ?
N4 Co1 N8 C6 -2.2(2) . . . . ?
N4 C7 C42 C43 -0.9(5) . . . . ?
N7 Co1 N2 C17 -87.7(2) . . . . ?
N7 Co1 N2 C21 88.7(2) . . . . ?
N7 Co1 N8 C2 1.8(2) . . . . ?
N7 Co1 N8 C6 179.2(2) . . . . ?
N7 C9 C12 C13 2.6(6) . . . . ?
N7 C11 C104 C13 1.2(6) . . . . ?
N8 C2 C3 C4 0.4(5) . . . . ?
N8 C2 C9 N7 4.7(4) . . . . ?
N8 C2 C9 C12 -174.1(3) . . . . ?
N8 C6 C7 N4 -3.6(4) . . . . ?
N8 C6 C7 C42 175.5(3) . . . . ?
C2 N8 C6 C5 3.5(5) . . . . ?
C2 N8 C6 C7 -178.9(3) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C38 -173.3(3) . . . . ?
C2 C9 C12 C13 -178.7(4) . . . . ?
C3 C2 C9 N7 -172.9(3) . . . . ?
C3 C2 C9 C12 8.3(6) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C3 C4 C38 C99 141.4(4) . . . . ?
C3 C4 C38 C103 -35.5(5) . . . . ?
C4 C5 C6 N8 -0.4(5) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
C4 C38 C99 C100 -176.3(4) . . . . ?
C4 C38 C103 C102 178.0(4) . . . . ?
C5 C4 C38 C99 -34.5(5) . . . . ?
C5 C4 C38 C103 148.7(4) . . . . ?
C5 C6 C7 N4 173.8(3) . . . . ?
C5 C6 C7 C42 -7.2(6) . . . . ?
C6 N8 C2 C3 -3.5(5) . . . . ?
C6 N8 C2 C9 178.7(3) . . . . ?
C6 C7 C42 C43 -179.9(3) . . . . ?
C7 N4 C45 C44 -2.8(5) . . . . ?
C7 C42 C43 C44 -1.4(6) . . . . ?
C9 N7 C11 C104 -0.8(5) . . . . ?
C9 C2 C3 C4 177.8(3) . . . . ?
C9 C12 C13 C104 -2.1(6) . . . . ?
C11 N7 C9 C2 -180.0(3) . . . . ?
C11 N7 C9 C12 -1.1(5) . . . . ?
C12 C13 C104 C11 0.3(6) . . . . ?
C14 N3 C98 C16 1.5(5) . . . . ?
C14 N3 C98 C17 -176.8(3) . . . . ?
C16 C24 C37 C14 0.3(6) . . . . ?
C17 N2 C21 C20 -1.1(5) . . . . ?
C17 N2 C21 C105 176.9(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C30 -179.1(3) . . . . ?
C18 C17 C98 N3 -177.1(3) . . . . ?
C18 C17 C98 C16 4.7(6) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18 C19 C30 C31 156.7(4) . . . . ?
C18 C19 C30 C32 -23.7(5) . . . . ?
C19 C20 C21 N2 2.5(5) . . . . ?
C19 C20 C21 C105 -175.2(3) . . . . ?
C19 C30 C31 C35 179.7(4) . . . . ?
C19 C30 C32 C34 -179.2(4) . . . . ?
C20 C19 C30 C31 -22.1(5) . . . . ?
C20 C19 C30 C32 157.5(4) . . . . ?
C20 C21 C105 N1 176.9(3) . . . . ?
C20 C21 C105 C26 -0.8(6) . . . . ?
C21 N2 C17 C18 -1.1(5) . . . . ?
C21 N2 C17 C98 179.4(3) . . . . ?
C24 C16 C98 N3 -0.9(6) . . . . ?
C24 C16 C98 C17 177.1(4) . . . . ?
C28 N1 C105 C21 -177.3(3) . . . . ?
C28 N1 C105 C26 0.5(5) . . . . ?
C28 C29 C36 C26 2.4(6) . . . . ?
C30 C19 C20 C21 177.0(3) . . . . ?
C30 C31 C35 C33 -0.4(7) . . . . ?
C30 C32 C34 C33 -0.6(7) . . . . ?
C31 C30 C32 C34 0.4(6) . . . . ?
C32 C30 C31 C35 0.0(6) . . . . ?
C34 C33 C35 C31 0.2(7) . . . . ?
C35 C33 C34 C32 0.2(8) . . . . ?
C36 C26 C105 N1 0.8(5) . . . . ?
C36 C26 C105 C21 178.4(3) . . . . ?
C38 C4 C5 C6 173.3(3) . . . . ?
C38 C99 C100 C101 -1.8(7) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C43 C44 C45 N4 0.5(6) . . . . ?
C45 N4 C7 C6 -177.9(3) . . . . ?
C45 N4 C7 C42 3.0(5) . . . . ?
C98 N3 C14 C37 -1.1(5) . . . . ?
C98 C16 C24 C37 0.0(6) . . . . ?
C98 C17 C18 C19 -178.9(3) . . . . ?
C99 C38 C103 C102 1.1(7) . . . . ?
C99 C100 C101 C102 1.2(7) . . . . ?
C100 C101 C102 C103 0.6(8) . . . . ?
C101 C102 C103 C38 -1.7(8) . . . . ?
C103 C38 C99 C100 0.6(6) . . . . ?
C105 N1 C28 C29 -0.4(5) . . . . ?
C105 C26 C36 C29 -2.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 672Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
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 -0.916 -0.997 -0.497 672.4 85.6 '8 H2O'

_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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2283437'
loop_
_audit_author_name
_audit_author_address
'Liu hongming'
;Guangxi University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Co N6 O4 S2, 2(Cl)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O4 S2'
_chemical_formula_weight         904.72
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5679(4)
_cell_length_b                   14.3215(5)
_cell_length_c                   15.9903(6)
_cell_angle_alpha                73.603(3)
_cell_angle_beta                 76.313(3)
_cell_angle_gamma                77.065(3)
_cell_volume                     2433.90(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13883
_cell_measurement_theta_min      3.6050
_cell_measurement_theta_max      29.2440
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.53'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9296
_reflns_number_total             11431
_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_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         11431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.037
_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)+(0.0743P)²+1.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20997(2) 0.21290(2) 0.29445(2) 0.02919(8) Uani 1 1 d . . . . .
S3 S 0.03923(7) 0.43094(5) 0.89795(4) 0.04931(16) Uani 1 1 d . . . . .
S4 S 0.45126(6) 0.13724(5) -0.36643(4) 0.04695(16) Uani 1 1 d . . . . .
O1 O 0.56129(17) 0.06946(16) -0.38026(13) 0.0589(5) Uani 1 1 d . . . . .
O2 O 0.35021(18) 0.12600(19) -0.39760(14) 0.0672(6) Uani 1 1 d . . . . .
O3 O -0.0162(2) 0.53318(14) 0.87945(14) 0.0621(5) Uani 1 1 d . . . . .
O4 O -0.0230(2) 0.36234(17) 0.96607(13) 0.0763(7) Uani 1 1 d . . . . .
N1 N 0.23402(16) 0.34947(13) 0.24535(12) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.17137(16) 0.25143(12) 0.40030(11) 0.0313(4) Uani 1 1 d . . . . .
N3 N 0.17833(15) 0.08667(12) 0.37272(12) 0.0308(4) Uani 1 1 d . . . . .
N4 N 0.38225(16) 0.16971(13) 0.29300(12) 0.0336(4) Uani 1 1 d . . . . .
N5 N 0.24942(15) 0.17645(12) 0.18747(11) 0.0309(4) Uani 1 1 d . . . . .
N6 N 0.04863(16) 0.24546(12) 0.26688(12) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.2720(2) 0.39251(17) 0.16089(16) 0.0414(5) Uani 1 1 d . . . . .
H1 H 0.290187 0.355659 0.118591 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2851(2) 0.49054(19) 0.13454(17) 0.0489(6) Uani 1 1 d . . . . .
H2 H 0.311584 0.519267 0.075086 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2586(2) 0.54576(18) 0.19680(18) 0.0493(6) Uani 1 1 d . . . . .
H3 H 0.267228 0.611887 0.179839 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2194(2) 0.50185(17) 0.28402(17) 0.0435(5) Uani 1 1 d . . . . .
H4 H 0.201265 0.537798 0.327017 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2072(2) 0.40369(15) 0.30726(15) 0.0351(4) Uani 1 1 d . . . . .
C6 C 0.1723(2) 0.34596(15) 0.39832(14) 0.0336(4) Uani 1 1 d . . . . .
C7 C 0.1456(2) 0.37573(16) 0.47625(15) 0.0386(5) Uani 1 1 d . . . . .
H7 H 0.145084 0.441059 0.475291 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1195(2) 0.30751(16) 0.55662(15) 0.0360(5) Uani 1 1 d . . . . .
C9 C 0.1185(2) 0.21006(16) 0.55653(14) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.099431 0.163816 0.609503 0.042 Uiso 1 1 calc R U . . .
C10 C 0.14618(18) 0.18368(14) 0.47689(14) 0.0308(4) Uani 1 1 d . . . . .
C11 C 0.15577(19) 0.08591(15) 0.46078(14) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.1446(2) 0.00011(16) 0.52539(15) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.131278 0.000146 0.585067 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1535(2) -0.08658(16) 0.50010(17) 0.0437(5) Uani 1 1 d . . . . .
H13 H 0.148058 -0.145822 0.542692 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1703(2) -0.08427(16) 0.41139(17) 0.0430(5) Uani 1 1 d . . . . .
H14 H 0.172513 -0.141277 0.393709 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1839(2) 0.00321(16) 0.34912(16) 0.0374(5) Uani 1 1 d . . . . .
H15 H 0.197368 0.004202 0.289216 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0984(2) 0.33654(16) 0.64166(16) 0.0402(5) Uani 1 1 d . . . . .
C17 C 0.0302(2) 0.28674(18) 0.71830(16) 0.0435(5) Uani 1 1 d . . . . .
H17 H -0.005280 0.235424 0.716258 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0149(2) 0.31309(18) 0.79770(17) 0.0458(6) Uani 1 1 d . . . . .
H18 H -0.029412 0.278964 0.849210 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0662(2) 0.39072(17) 0.79940(16) 0.0443(5) Uani 1 1 d . . . . .
C20 C 0.1337(3) 0.4405(2) 0.72423(19) 0.0608(8) Uani 1 1 d . . . . .
H20 H 0.168126 0.492339 0.726490 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1502(3) 0.4138(2) 0.64558(18) 0.0582(7) Uani 1 1 d . . . . .
H21 H 0.196213 0.447442 0.594754 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1821(3) 0.4239(3) 0.9201(2) 0.0723(9) Uani 1 1 d . . . . .
H22A H 0.227923 0.359236 0.919435 0.109 Uiso 1 1 calc R U . . .
H22B H 0.173881 0.436121 0.977440 0.109 Uiso 1 1 calc R U . . .
H22C H 0.223047 0.472421 0.875695 0.109 Uiso 1 1 calc R U . . .
C23 C 0.4423(2) 0.16462(18) 0.35617(17) 0.0435(5) Uani 1 1 d . . . . .
H23 H 0.399970 0.182232 0.408166 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5658(2) 0.1338(2) 0.3464(2) 0.0529(6) Uani 1 1 d . . . . .
H24 H 0.605804 0.130199 0.391573 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6287(2) 0.1087(2) 0.26967(19) 0.0501(6) Uani 1 1 d . . . . .
H25 H 0.711988 0.088825 0.261813 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5672(2) 0.11308(18) 0.20415(17) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.608784 0.096716 0.151478 0.051 Uiso 1 1 calc R U . . .
C27 C 0.44422(19) 0.14183(15) 0.21735(14) 0.0341(4) Uani 1 1 d . . . . .
C28 C 0.36604(19) 0.14637(15) 0.15527(14) 0.0320(4) Uani 1 1 d . . . . .
C29 C 0.3988(2) 0.12659(16) 0.07273(15) 0.0362(5) Uani 1 1 d . . . . .
H29 H 0.479297 0.104446 0.051009 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3110(2) 0.13982(16) 0.02138(14) 0.0345(4) Uani 1 1 d . . . . .
C31 C 0.1898(2) 0.16922(16) 0.05841(15) 0.0364(5) Uani 1 1 d . . . . .
H31 H 0.128960 0.175801 0.027108 0.044 Uiso 1 1 calc R U . . .
C32 C 0.16155(19) 0.18830(15) 0.14171(14) 0.0317(4) Uani 1 1 d . . . . .
C33 C 0.04353(19) 0.22675(15) 0.18896(14) 0.0325(4) Uani 1 1 d . . . . .
C34 C -0.0642(2) 0.24510(17) 0.15977(16) 0.0404(5) Uani 1 1 d . . . . .
H34 H -0.066713 0.231898 0.106582 0.048 Uiso 1 1 calc R U . . .
C35 C -0.1682(2) 0.28332(18) 0.21056(17) 0.0451(6) Uani 1 1 d . . . . .
H35 H -0.241694 0.296305 0.191822 0.054 Uiso 1 1 calc R U . . .
C36 C -0.1627(2) 0.30212(18) 0.28910(17) 0.0442(5) Uani 1 1 d . . . . .
H36 H -0.232327 0.327267 0.324253 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0523(2) 0.28319(16) 0.31516(15) 0.0371(5) Uani 1 1 d . . . . .
H37 H -0.048323 0.297115 0.367709 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3450(2) 0.13045(16) -0.07193(15) 0.0369(5) Uani 1 1 d . . . . .
C39 C 0.4638(2) 0.1313(2) -0.11676(17) 0.0471(6) Uani 1 1 d . . . . .
H39 H 0.522631 0.132561 -0.086427 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4959(2) 0.1305(2) -0.20550(17) 0.0485(6) Uani 1 1 d . . . . .
H40 H 0.575924 0.129305 -0.234241 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4082(2) 0.13133(18) -0.25089(15) 0.0401(5) Uani 1 1 d . . . . .
C42 C 0.2905(2) 0.1272(2) -0.20783(17) 0.0486(6) Uani 1 1 d . . . . .
H42 H 0.232360 0.125318 -0.238494 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2598(2) 0.1260(2) -0.11872(17) 0.0471(6) Uani 1 1 d . . . . .
H43 H 0.180746 0.122085 -0.089374 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4819(4) 0.2573(3) -0.4135(2) 0.0811(10) Uani 1 1 d . . . . .
H44A H 0.412850 0.303967 -0.396220 0.122 Uiso 1 1 calc R U . . .
H44B H 0.499674 0.268737 -0.476965 0.122 Uiso 1 1 calc R U . . .
H44C H 0.550062 0.265143 -0.393114 0.122 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04592(5) 0.01083(4) -0.24302(4) 0.04553(14) Uani 1 1 d . . . . .
Cl2 Cl 0.82350(6) 0.35653(5) -0.48062(5) 0.05374(17) Uani 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
Co1 N1 1.9474(18) . ?
Co1 N2 1.8516(17) . ?
Co1 N3 1.9418(17) . ?
Co1 N4 1.9466(18) . ?
Co1 N5 1.8534(17) . ?
Co1 N6 1.9439(18) . ?
S3 O3 1.438(2) . ?
S3 O4 1.418(2) . ?
S3 C19 1.764(2) . ?
S3 C22 1.746(3) . ?
S4 O1 1.430(2) . ?
S4 O2 1.430(2) . ?
S4 C41 1.779(2) . ?
S4 C44 1.751(4) . ?
N1 C1 1.329(3) . ?
N1 C5 1.364(3) . ?
N2 C6 1.348(3) . ?
N2 C10 1.346(3) . ?
N3 C11 1.367(3) . ?
N3 C15 1.335(3) . ?
N4 C23 1.332(3) . ?
N4 C27 1.368(3) . ?
N5 C28 1.344(3) . ?
N5 C32 1.342(3) . ?
N6 C33 1.363(3) . ?
N6 C37 1.333(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.374(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(3) . ?
C8 C9 1.399(3) . ?
C8 C16 1.483(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 C11 1.470(3) . ?
C11 C12 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 C21 1.394(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(3) . ?
C27 C28 1.473(3) . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(3) . ?
C30 C31 1.406(3) . ?
C30 C38 1.487(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 C33 1.466(3) . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(3) . ?
C38 C43 1.392(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(3) . ?
C41 C42 1.379(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N2 Co1 N1 82.48(7) . . ?
N2 Co1 N3 82.46(7) . . ?
N2 Co1 N4 97.35(8) . . ?
N2 Co1 N5 178.99(8) . . ?
N2 Co1 N6 97.65(8) . . ?
N3 Co1 N1 164.90(7) . . ?
N3 Co1 N4 90.16(7) . . ?
N3 Co1 N6 91.81(7) . . ?
N4 Co1 N1 90.77(7) . . ?
N5 Co1 N1 96.52(7) . . ?
N5 Co1 N3 98.54(7) . . ?
N5 Co1 N4 82.53(7) . . ?
N5 Co1 N6 82.47(7) . . ?
N6 Co1 N1 91.18(7) . . ?
N6 Co1 N4 165.00(8) . . ?
O3 S3 C19 107.87(12) . . ?
O3 S3 C22 107.88(16) . . ?
O4 S3 O3 118.61(15) . . ?
O4 S3 C19 107.26(13) . . ?
O4 S3 C22 109.23(17) . . ?
C22 S3 C19 105.19(15) . . ?
O1 S4 C41 108.20(11) . . ?
O1 S4 C44 108.26(17) . . ?
O2 S4 O1 117.84(13) . . ?
O2 S4 C41 108.56(12) . . ?
O2 S4 C44 109.12(18) . . ?
C44 S4 C41 103.98(15) . . ?
C1 N1 Co1 127.22(16) . . ?
C1 N1 C5 119.14(19) . . ?
C5 N1 Co1 113.64(14) . . ?
C6 N2 Co1 118.86(14) . . ?
C10 N2 Co1 119.02(14) . . ?
C10 N2 C6 122.10(18) . . ?
C11 N3 Co1 113.58(13) . . ?
C15 N3 Co1 126.95(15) . . ?
C15 N3 C11 119.33(18) . . ?
C23 N4 Co1 127.34(16) . . ?
C23 N4 C27 119.07(19) . . ?
C27 N4 Co1 113.59(14) . . ?
C28 N5 Co1 118.84(15) . . ?
C32 N5 Co1 118.67(14) . . ?
C32 N5 C28 122.29(18) . . ?
C33 N6 Co1 113.72(14) . . ?
C37 N6 Co1 126.96(16) . . ?
C37 N6 C33 119.32(19) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(2) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C6 113.50(18) . . ?
C4 C5 C6 125.1(2) . . ?
N2 C6 C5 111.43(18) . . ?
N2 C6 C7 119.8(2) . . ?
C7 C6 C5 128.77(19) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 C16 120.4(2) . . ?
C9 C8 C16 120.2(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 120.23(18) . . ?
N2 C10 C11 111.16(17) . . ?
C9 C10 C11 128.59(19) . . ?
N3 C11 C10 113.40(18) . . ?
N3 C11 C12 121.30(19) . . ?
C12 C11 C10 125.30(19) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.6(2) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C8 121.4(2) . . ?
C17 C16 C21 119.1(2) . . ?
C21 C16 C8 119.5(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 S3 119.9(2) . . ?
C20 C19 S3 119.02(19) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
S3 C22 H22A 109.5 . . ?
S3 C22 H22B 109.5 . . ?
S3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 119.2 . . ?
N4 C23 C24 121.7(2) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 121.0(2) . . ?
N4 C27 C28 113.34(18) . . ?
C26 C27 C28 125.6(2) . . ?
N5 C28 C27 111.50(18) . . ?
N5 C28 C29 120.0(2) . . ?
C29 C28 C27 128.46(19) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.1(2) . . ?
C29 C30 C38 121.3(2) . . ?
C31 C30 C38 120.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
N5 C32 C31 119.94(19) . . ?
N5 C32 C33 111.73(18) . . ?
C31 C32 C33 128.25(19) . . ?
N6 C33 C32 113.37(18) . . ?
N6 C33 C34 121.2(2) . . ?
C34 C33 C32 125.4(2) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
N6 C37 C36 121.7(2) . . ?
N6 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C30 120.1(2) . . ?
C43 C38 C30 122.0(2) . . ?
C43 C38 C39 117.9(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 S4 118.12(18) . . ?
C40 C41 C42 120.9(2) . . ?
C42 C41 S4 121.01(18) . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(2) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.3(2) . . ?
C42 C43 H43 119.4 . . ?
S4 C44 H44A 109.5 . . ?
S4 C44 H44B 109.5 . . ?
S4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 179.85(19) . . . . ?
Co1 N1 C5 C4 179.82(18) . . . . ?
Co1 N1 C5 C6 3.2(2) . . . . ?
Co1 N2 C6 C5 -0.7(2) . . . . ?
Co1 N2 C6 C7 -179.07(17) . . . . ?
Co1 N2 C10 C9 179.30(16) . . . . ?
Co1 N2 C10 C11 0.5(2) . . . . ?
Co1 N3 C11 C10 6.8(2) . . . . ?
Co1 N3 C11 C12 -172.84(17) . . . . ?
Co1 N3 C15 C14 173.91(17) . . . . ?
Co1 N4 C23 C24 -179.0(2) . . . . ?
Co1 N4 C27 C26 177.43(17) . . . . ?
Co1 N4 C27 C28 -2.6(2) . . . . ?
Co1 N5 C28 C27 3.8(2) . . . . ?
Co1 N5 C28 C29 -174.72(16) . . . . ?
Co1 N5 C32 C31 174.83(16) . . . . ?
Co1 N5 C32 C33 -2.1(2) . . . . ?
Co1 N6 C33 C32 -1.4(2) . . . . ?
Co1 N6 C33 C34 179.62(16) . . . . ?
Co1 N6 C37 C36 -179.13(16) . . . . ?
S3 C19 C20 C21 -176.4(3) . . . . ?
S4 C41 C42 C43 -177.9(2) . . . . ?
O1 S4 C41 C40 44.5(2) . . . . ?
O1 S4 C41 C42 -135.1(2) . . . . ?
O2 S4 C41 C40 173.5(2) . . . . ?
O2 S4 C41 C42 -6.2(3) . . . . ?
O3 S3 C19 C18 -120.9(2) . . . . ?
O3 S3 C19 C20 56.0(3) . . . . ?
O4 S3 C19 C18 7.9(3) . . . . ?
O4 S3 C19 C20 -175.2(2) . . . . ?
N1 Co1 N2 C6 1.92(16) . . . . ?
N1 Co1 N2 C10 -176.46(17) . . . . ?
N1 Co1 N5 C28 85.70(16) . . . . ?
N1 Co1 N5 C32 -89.23(16) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N1 C5 C6 N2 -1.7(3) . . . . ?
N1 C5 C6 C7 176.5(2) . . . . ?
N2 C6 C7 C8 0.9(3) . . . . ?
N2 C10 C11 N3 -4.8(3) . . . . ?
N2 C10 C11 C12 174.8(2) . . . . ?
N3 Co1 N2 C6 -179.08(17) . . . . ?
N3 Co1 N2 C10 2.54(16) . . . . ?
N3 Co1 N5 C28 -93.25(16) . . . . ?
N3 Co1 N5 C32 91.82(16) . . . . ?
N3 C11 C12 C13 -1.6(3) . . . . ?
N4 Co1 N2 C6 91.73(16) . . . . ?
N4 Co1 N2 C10 -86.65(16) . . . . ?
N4 Co1 N5 C28 -4.22(15) . . . . ?
N4 Co1 N5 C32 -179.15(16) . . . . ?
N4 C23 C24 C25 0.6(4) . . . . ?
N4 C27 C28 N5 -0.6(3) . . . . ?
N4 C27 C28 C29 177.8(2) . . . . ?
N5 C28 C29 C30 1.4(3) . . . . ?
N5 C32 C33 N6 2.2(2) . . . . ?
N5 C32 C33 C34 -178.9(2) . . . . ?
N6 Co1 N2 C6 -88.26(17) . . . . ?
N6 Co1 N2 C10 93.36(16) . . . . ?
N6 Co1 N5 C28 176.04(16) . . . . ?
N6 Co1 N5 C32 1.11(15) . . . . ?
N6 C33 C34 C35 0.2(3) . . . . ?
C1 N1 C5 C4 -0.4(3) . . . . ?
C1 N1 C5 C6 -177.0(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C3 C4 C5 C6 176.7(2) . . . . ?
C4 C5 C6 N2 -178.2(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
C5 C6 C7 C8 -177.2(2) . . . . ?
C6 N2 C10 C9 1.0(3) . . . . ?
C6 N2 C10 C11 -177.81(19) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C6 C7 C8 C16 176.0(2) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C7 C8 C16 C17 155.5(2) . . . . ?
C7 C8 C16 C21 -26.0(4) . . . . ?
C8 C9 C10 N2 -1.3(3) . . . . ?
C8 C9 C10 C11 177.2(2) . . . . ?
C8 C16 C17 C18 177.9(2) . . . . ?
C8 C16 C21 C20 -178.7(3) . . . . ?
C9 C8 C16 C17 -27.3(4) . . . . ?
C9 C8 C16 C21 151.1(3) . . . . ?
C9 C10 C11 N3 176.5(2) . . . . ?
C9 C10 C11 C12 -3.9(4) . . . . ?
C10 N2 C6 C5 177.65(18) . . . . ?
C10 N2 C6 C7 -0.7(3) . . . . ?
C10 C11 C12 C13 178.7(2) . . . . ?
C11 N3 C15 C14 -1.5(3) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C15 3.1(4) . . . . ?
C13 C14 C15 N3 -1.6(4) . . . . ?
C15 N3 C11 C10 -177.15(18) . . . . ?
C15 N3 C11 C12 3.2(3) . . . . ?
C16 C8 C9 C10 -175.7(2) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C17 C18 C19 S3 175.7(2) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C21 C16 C17 C18 -0.5(4) . . . . ?
C22 S3 C19 C18 124.1(2) . . . . ?
C22 S3 C19 C20 -59.0(3) . . . . ?
C23 N4 C27 C26 -2.9(3) . . . . ?
C23 N4 C27 C28 177.07(19) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 N4 2.5(4) . . . . ?
C25 C26 C27 C28 -177.5(2) . . . . ?
C26 C27 C28 N5 179.4(2) . . . . ?
C26 C27 C28 C29 -2.3(4) . . . . ?
C27 N4 C23 C24 1.3(4) . . . . ?
C27 C28 C29 C30 -176.9(2) . . . . ?
C28 N5 C32 C31 0.1(3) . . . . ?
C28 N5 C32 C33 -176.86(18) . . . . ?
C28 C29 C30 C31 -2.8(3) . . . . ?
C28 C29 C30 C38 172.8(2) . . . . ?
C29 C30 C31 C32 2.9(3) . . . . ?
C29 C30 C38 C39 -15.1(3) . . . . ?
C29 C30 C38 C43 168.5(2) . . . . ?
C30 C31 C32 N5 -1.6(3) . . . . ?
C30 C31 C32 C33 174.8(2) . . . . ?
C30 C38 C39 C40 -174.9(2) . . . . ?
C30 C38 C43 C42 173.5(2) . . . . ?
C31 C30 C38 C39 160.4(2) . . . . ?
C31 C30 C38 C43 -16.1(3) . . . . ?
C31 C32 C33 N6 -174.4(2) . . . . ?
C31 C32 C33 C34 4.5(4) . . . . ?
C32 N5 C28 C27 178.52(18) . . . . ?
C32 N5 C28 C29 0.0(3) . . . . ?
C32 C33 C34 C35 -178.7(2) . . . . ?
C33 N6 C37 C36 1.3(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 N6 -1.2(3) . . . . ?
C37 N6 C33 C32 178.24(18) . . . . ?
C37 N6 C33 C34 -0.7(3) . . . . ?
C38 C30 C31 C32 -172.7(2) . . . . ?
C38 C39 C40 C41 1.7(4) . . . . ?
C39 C38 C43 C42 -3.1(4) . . . . ?
C39 C40 C41 S4 176.5(2) . . . . ?
C39 C40 C41 C42 -3.8(4) . . . . ?
C40 C41 C42 C43 2.4(4) . . . . ?
C41 C42 C43 C38 1.1(4) . . . . ?
C43 C38 C39 C40 1.7(4) . . . . ?
C44 S4 C41 C40 -70.4(3) . . . . ?
C44 S4 C41 C42 109.9(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 649Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[H2O] per Asymmetric Unit 
which account for 140 electrons 
per unit cell.
;
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 0.487 -0.487 -0.159 649.4 141.7 '14 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
