# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1891750'
loop_
_audit_author_name
_audit_author_address
'BASKER SUNDARARAJU'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 Co I2 N3'
_chemical_formula_sum            'C10 H24 Co I2 N3'
_chemical_formula_weight         499.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.961
_cell_length_b                   10.692
_cell_length_c                   17.059
_cell_angle_alpha                90
_cell_angle_beta                 85.33
_cell_angle_gamma                90
_cell_volume                     3446.9
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8548
_cell_measurement_theta_min      2.155
_cell_measurement_theta_max      32.643

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    4.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54621
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         32.643
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.677
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.677
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8548
_reflns_number_gt                6994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8548
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.59652(2) 0.02654(4) 0.60932(2) 0.02400(13) Uani 1 1 d . . . . .
I2 I 0.64111(3) 0.51877(4) 0.57919(2) 0.02467(13) Uani 1 1 d . . . . .
I3 I 0.92388(2) 0.25533(4) 0.54349(2) 0.02047(12) Uani 1 1 d . . . . .
I4 I 0.73546(3) 0.31804(4) 0.13442(2) 0.02291(13) Uani 1 1 d . . . . .
Co1 Co 0.63659(5) 0.28000(7) 0.90802(4) 0.01373(18) Uani 1 1 d . . . . .
N1 N 0.6254(3) 0.1428(5) 0.9798(3) 0.0238(13) Uani 1 1 d . . . . .
H1A H 0.647056 0.075653 0.958418 0.029 Uiso 1 1 calc R U . . .
H1B H 0.579613 0.126505 0.990212 0.029 Uiso 1 1 calc R U . . .
H1C H 0.644485 0.162376 1.024194 0.029 Uiso 1 1 calc R U . . .
N2 N 0.6022(3) 0.4010(5) 0.9803(3) 0.0202(12) Uani 1 1 d . . . . .
H2A H 0.606565 0.476351 0.958280 0.024 Uiso 1 1 calc R U . . .
H2B H 0.626789 0.398257 1.022487 0.024 Uiso 1 1 calc R U . . .
H2C H 0.556754 0.385970 0.994479 0.024 Uiso 1 1 calc R U . . .
N3 N 0.7489(3) 0.3032(6) 0.9435(3) 0.0237(12) Uani 1 1 d . . . . .
H3A H 0.767601 0.372949 0.922252 0.028 Uiso 1 1 calc R U . . .
H3B H 0.774925 0.237857 0.926421 0.028 Uiso 1 1 calc R U . . .
H3C H 0.748207 0.307799 0.995626 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6218(4) 0.1653(5) 0.8205(3) 0.0188(13) Uani 1 1 d . . . . .
C2 C 0.5464(4) 0.2124(6) 0.8391(3) 0.0175(12) Uani 1 1 d . . . . .
C3 C 0.5493(4) 0.3453(6) 0.8356(3) 0.0189(13) Uani 1 1 d . . . . .
C4 C 0.6269(3) 0.3805(5) 0.8162(3) 0.0156(12) Uani 1 1 d . . . . .
C5 C 0.6694(3) 0.2670(6) 0.8047(3) 0.0164(13) Uani 1 1 d . . . . .
C6 C 0.6421(4) 0.0296(6) 0.8157(3) 0.0222(14) Uani 1 1 d . . . . .
H6A H 0.692247 0.021629 0.819020 0.033 Uiso 1 1 calc R U . . .
H6B H 0.629680 -0.004455 0.766597 0.033 Uiso 1 1 calc R U . . .
H6C H 0.617531 -0.015194 0.858354 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4775(4) 0.1370(6) 0.8554(4) 0.0249(15) Uani 1 1 d . . . . .
H7A H 0.488657 0.053648 0.871317 0.037 Uiso 1 1 calc R U . . .
H7B H 0.452842 0.133444 0.808455 0.037 Uiso 1 1 calc R U . . .
H7C H 0.448092 0.176847 0.896506 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4851(4) 0.4343(6) 0.8481(3) 0.0198(13) Uani 1 1 d . . . . .
H8A H 0.454726 0.406534 0.892495 0.030 Uiso 1 1 calc R U . . .
H8B H 0.459285 0.434191 0.801976 0.030 Uiso 1 1 calc R U . . .
H8C H 0.501374 0.517523 0.857692 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6562(4) 0.5097(6) 0.8057(4) 0.0215(14) Uani 1 1 d . . . . .
H9A H 0.635781 0.562703 0.846907 0.032 Uiso 1 1 calc R U . . .
H9B H 0.645051 0.542110 0.755663 0.032 Uiso 1 1 calc R U . . .
H9C H 0.706642 0.507333 0.807662 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7505(4) 0.2627(6) 0.7801(3) 0.0225(14) Uani 1 1 d . . . . .
H10A H 0.772474 0.337178 0.798070 0.034 Uiso 1 1 calc R U . . .
H10B H 0.758068 0.257499 0.723898 0.034 Uiso 1 1 calc R U . . .
H10C H 0.770867 0.190813 0.803346 0.034 Uiso 1 1 calc R U . . .
Co2 Co 0.63019(5) 0.23351(7) 0.40534(4) 0.01311(18) Uani 1 1 d . . . . .
N4 N 0.7021(3) 0.2368(5) 0.4941(3) 0.0176(11) Uani 1 1 d . . . . .
H4A H 0.745757 0.222787 0.472532 0.021 Uiso 1 1 calc R U . . .
H4B H 0.690386 0.177775 0.529500 0.021 Uiso 1 1 calc R U . . .
H4C H 0.700481 0.311341 0.517396 0.021 Uiso 1 1 calc R U . . .
N5 N 0.5394(3) 0.2682(5) 0.4640(3) 0.0207(12) Uani 1 1 d . . . . .
H5A H 0.505575 0.272164 0.430775 0.025 Uiso 1 1 calc R U . . .
H5B H 0.541826 0.340836 0.489085 0.025 Uiso 1 1 calc R U . . .
H5C H 0.529368 0.207392 0.498735 0.025 Uiso 1 1 calc R U . . .
N6 N 0.6136(3) 0.0496(4) 0.4183(3) 0.0174(11) Uani 1 1 d . . . . .
H6D H 0.647864 0.007809 0.390834 0.021 Uiso 1 1 calc R U . . .
H6E H 0.572024 0.029708 0.401000 0.021 Uiso 1 1 calc R U . . .
H6F H 0.613536 0.029425 0.468964 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6348(3) 0.2049(5) 0.2975(3) 0.0156(12) Uani 1 1 d . . . . .
C12 C 0.5770(4) 0.2950(6) 0.3099(3) 0.0202(14) Uani 1 1 d . . . . .
C13 C 0.6161(3) 0.3973(5) 0.3471(3) 0.0173(13) Uani 1 1 d . . . . .
C14 C 0.6972(4) 0.3678(6) 0.3596(3) 0.0186(13) Uani 1 1 d . . . . .
C15 C 0.7095(3) 0.2461(5) 0.3300(3) 0.0157(12) Uani 1 1 d . . . . .
C16 C 0.6186(4) 0.0871(6) 0.2574(3) 0.0217(14) Uani 1 1 d . . . . .
H16A H 0.649635 0.022220 0.272763 0.032 Uiso 1 1 calc R U . . .
H16B H 0.625171 0.098829 0.201457 0.032 Uiso 1 1 calc R U . . .
H16C H 0.570403 0.063659 0.271816 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4910(4) 0.2864(6) 0.2848(3) 0.0208(13) Uani 1 1 d . . . . .
H17A H 0.470715 0.208005 0.302245 0.031 Uiso 1 1 calc R U . . .
H17B H 0.490386 0.292753 0.228710 0.031 Uiso 1 1 calc R U . . .
H17C H 0.464008 0.353774 0.309381 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5798(4) 0.5194(6) 0.3664(4) 0.0225(14) Uani 1 1 d . . . . .
H18A H 0.530383 0.504832 0.379978 0.034 Uiso 1 1 calc R U . . .
H18B H 0.585489 0.573839 0.321630 0.034 Uiso 1 1 calc R U . . .
H18C H 0.600446 0.557556 0.410092 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7578(4) 0.4494(6) 0.3962(4) 0.0220(14) Uani 1 1 d . . . . .
H19A H 0.737804 0.494100 0.441487 0.033 Uiso 1 1 calc R U . . .
H19B H 0.777239 0.507928 0.357536 0.033 Uiso 1 1 calc R U . . .
H19C H 0.794612 0.394996 0.411324 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7868(4) 0.1829(6) 0.3275(3) 0.0217(14) Uani 1 1 d . . . . .
H20A H 0.807741 0.200612 0.375700 0.032 Uiso 1 1 calc R U . . .
H20B H 0.816202 0.216405 0.284053 0.032 Uiso 1 1 calc R U . . .
H20C H 0.782565 0.094036 0.321362 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C5 1.826(5) . ?
Co1 N2 1.867(5) . ?
Co1 N1 1.911(5) . ?
Co1 C4 1.921(5) . ?
Co1 C1 1.970(6) . ?
Co1 C3 2.256(7) . ?
Co1 C2 2.271(7) . ?
Co1 N3 2.275(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C1 C5 1.424(9) . ?
C1 C6 1.503(8) . ?
C1 C2 1.523(9) . ?
C2 C3 1.423(9) . ?
C2 C7 1.542(9) . ?
C3 C4 1.528(9) . ?
C3 C8 1.547(9) . ?
C4 C5 1.461(8) . ?
C4 C9 1.494(8) . ?
C5 C10 1.562(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Co2 C11 1.860(5) . ?
Co2 C15 1.901(6) . ?
Co2 N5 1.955(5) . ?
Co2 N6 2.001(5) . ?
Co2 C14 2.030(6) . ?
Co2 C13 2.042(6) . ?
Co2 C12 2.090(6) . ?
Co2 N4 2.119(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
N6 H6F 0.8900 . ?
C11 C12 1.463(9) . ?
C11 C16 1.478(8) . ?
C11 C15 1.623(9) . ?
C12 C13 1.491(9) . ?
C12 C17 1.721(10) . ?
C13 C18 1.499(8) . ?
C13 C14 1.601(9) . ?
C14 C15 1.409(8) . ?
C14 C19 1.610(9) . ?
C15 C20 1.612(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C5 Co1 N2 139.7(2) . . ?
C5 Co1 N1 124.8(2) . . ?
N2 Co1 N1 95.4(2) . . ?
C5 Co1 C4 45.8(2) . . ?
N2 Co1 C4 95.7(2) . . ?
N1 Co1 C4 159.9(3) . . ?
C5 Co1 C1 43.9(3) . . ?
N2 Co1 C1 150.2(3) . . ?
N1 Co1 C1 89.6(2) . . ?
C4 Co1 C1 72.6(2) . . ?
C5 Co1 C3 72.6(3) . . ?
N2 Co1 C3 85.1(2) . . ?
N1 Co1 C3 122.7(3) . . ?
C4 Co1 C3 42.0(2) . . ?
C1 Co1 C3 67.7(2) . . ?
C5 Co1 C2 71.8(3) . . ?
N2 Co1 C2 109.0(2) . . ?
N1 Co1 C2 92.2(2) . . ?
C4 Co1 C2 68.3(2) . . ?
C1 Co1 C2 41.3(2) . . ?
C3 Co1 C2 36.7(2) . . ?
C5 Co1 N3 90.7(2) . . ?
N2 Co1 N3 91.9(2) . . ?
N1 Co1 N3 88.3(2) . . ?
C4 Co1 N3 108.1(2) . . ?
C1 Co1 N3 117.6(2) . . ?
C3 Co1 N3 149.0(2) . . ?
C2 Co1 N3 158.9(2) . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C5 C1 C6 124.8(6) . . ?
C5 C1 C2 110.9(5) . . ?
C6 C1 C2 124.2(6) . . ?
C5 C1 Co1 62.7(3) . . ?
C6 C1 Co1 126.2(4) . . ?
C2 C1 Co1 80.0(3) . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 C7 124.0(6) . . ?
C1 C2 C7 129.2(5) . . ?
C3 C2 Co1 71.1(4) . . ?
C1 C2 Co1 58.7(3) . . ?
C7 C2 Co1 137.4(4) . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 C8 125.6(6) . . ?
C4 C3 C8 127.7(5) . . ?
C2 C3 Co1 72.3(4) . . ?
C4 C3 Co1 57.2(3) . . ?
C8 C3 Co1 136.0(4) . . ?
C5 C4 C9 123.8(6) . . ?
C5 C4 C3 109.5(5) . . ?
C9 C4 C3 126.6(6) . . ?
C5 C4 Co1 63.6(3) . . ?
C9 C4 Co1 123.8(4) . . ?
C3 C4 Co1 80.8(3) . . ?
C1 C5 C4 106.0(5) . . ?
C1 C5 C10 128.5(5) . . ?
C4 C5 C10 125.5(5) . . ?
C1 C5 Co1 73.4(3) . . ?
C4 C5 Co1 70.5(3) . . ?
C10 C5 Co1 120.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 Co2 C15 51.1(3) . . ?
C11 Co2 N5 120.4(3) . . ?
C15 Co2 N5 161.3(2) . . ?
C11 Co2 N6 86.7(2) . . ?
C15 Co2 N6 104.7(2) . . ?
N5 Co2 N6 90.3(2) . . ?
C11 Co2 C14 76.0(2) . . ?
C15 Co2 C14 41.8(2) . . ?
N5 Co2 C14 124.0(2) . . ?
N6 Co2 C14 145.6(2) . . ?
C11 Co2 C13 70.0(2) . . ?
C15 Co2 C13 74.8(2) . . ?
N5 Co2 C13 86.6(2) . . ?
N6 Co2 C13 150.6(2) . . ?
C14 Co2 C13 46.3(3) . . ?
C11 Co2 C12 43.0(3) . . ?
C15 Co2 C12 81.8(3) . . ?
N5 Co2 C12 83.0(2) . . ?
N6 Co2 C12 108.3(2) . . ?
C14 Co2 C12 78.7(3) . . ?
C13 Co2 C12 42.3(2) . . ?
C11 Co2 N4 136.7(2) . . ?
C15 Co2 N4 87.8(2) . . ?
N5 Co2 N4 102.9(2) . . ?
N6 Co2 N4 92.4(2) . . ?
C14 Co2 N4 81.0(2) . . ?
C13 Co2 N4 116.8(2) . . ?
C12 Co2 N4 158.6(2) . . ?
Co2 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co2 N6 H6D 109.5 . . ?
Co2 N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
Co2 N6 H6F 109.5 . . ?
H6D N6 H6F 109.5 . . ?
H6E N6 H6F 109.5 . . ?
C12 C11 C16 116.5(6) . . ?
C12 C11 C15 115.8(5) . . ?
C16 C11 C15 127.6(6) . . ?
C12 C11 Co2 76.9(3) . . ?
C16 C11 Co2 127.1(4) . . ?
C15 C11 Co2 65.8(3) . . ?
C11 C12 C13 98.8(5) . . ?
C11 C12 C17 130.0(5) . . ?
C13 C12 C17 131.2(5) . . ?
C11 C12 Co2 60.1(3) . . ?
C13 C12 Co2 67.2(3) . . ?
C17 C12 Co2 134.8(4) . . ?
C12 C13 C18 119.8(6) . . ?
C12 C13 C14 115.4(5) . . ?
C18 C13 C14 124.7(6) . . ?
C12 C13 Co2 70.6(3) . . ?
C18 C13 Co2 135.7(4) . . ?
C14 C13 Co2 66.4(3) . . ?
C15 C14 C13 105.5(5) . . ?
C15 C14 C19 122.5(6) . . ?
C13 C14 C19 132.0(5) . . ?
C15 C14 Co2 64.2(3) . . ?
C13 C14 Co2 67.2(3) . . ?
C19 C14 Co2 132.8(4) . . ?
C14 C15 C20 121.4(6) . . ?
C14 C15 C11 104.5(5) . . ?
C20 C15 C11 134.0(5) . . ?
C14 C15 Co2 74.0(3) . . ?
C20 C15 Co2 131.0(4) . . ?
C11 C15 Co2 63.1(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.0(6) . . . . ?
C6 C1 C2 C3 -178.2(5) . . . . ?
Co1 C1 C2 C3 54.5(4) . . . . ?
C5 C1 C2 C7 176.5(5) . . . . ?
C6 C1 C2 C7 -0.7(9) . . . . ?
Co1 C1 C2 C7 -128.0(6) . . . . ?
C5 C1 C2 Co1 -55.5(4) . . . . ?
C6 C1 C2 Co1 127.3(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C7 C2 C3 C4 -178.6(5) . . . . ?
Co1 C2 C3 C4 46.4(3) . . . . ?
C1 C2 C3 C8 178.3(5) . . . . ?
C7 C2 C3 C8 0.6(9) . . . . ?
Co1 C2 C3 C8 -134.4(6) . . . . ?
C1 C2 C3 Co1 -47.3(4) . . . . ?
C7 C2 C3 Co1 135.0(5) . . . . ?
C2 C3 C4 C5 2.6(6) . . . . ?
C8 C3 C4 C5 -176.6(5) . . . . ?
Co1 C3 C4 C5 57.7(4) . . . . ?
C2 C3 C4 C9 179.4(5) . . . . ?
C8 C3 C4 C9 0.2(9) . . . . ?
Co1 C3 C4 C9 -125.5(6) . . . . ?
C2 C3 C4 Co1 -55.1(4) . . . . ?
C8 C3 C4 Co1 125.7(5) . . . . ?
C6 C1 C5 C4 179.7(5) . . . . ?
C2 C1 C5 C4 2.6(6) . . . . ?
Co1 C1 C5 C4 -63.5(4) . . . . ?
C6 C1 C5 C10 -0.4(9) . . . . ?
C2 C1 C5 C10 -177.5(5) . . . . ?
Co1 C1 C5 C10 116.4(6) . . . . ?
C6 C1 C5 Co1 -116.8(6) . . . . ?
C2 C1 C5 Co1 66.0(4) . . . . ?
C9 C4 C5 C1 179.9(5) . . . . ?
C3 C4 C5 C1 -3.1(6) . . . . ?
Co1 C4 C5 C1 65.4(4) . . . . ?
C9 C4 C5 C10 0.0(9) . . . . ?
C3 C4 C5 C10 176.9(5) . . . . ?
Co1 C4 C5 C10 -114.5(6) . . . . ?
C9 C4 C5 Co1 114.5(5) . . . . ?
C3 C4 C5 Co1 -68.6(4) . . . . ?
N2 Co1 C5 C1 -135.2(4) . . . . ?
N1 Co1 C5 C1 42.6(5) . . . . ?
C4 Co1 C5 C1 -114.2(5) . . . . ?
C3 Co1 C5 C1 -75.6(4) . . . . ?
C2 Co1 C5 C1 -37.1(4) . . . . ?
N3 Co1 C5 C1 131.0(4) . . . . ?
N2 Co1 C5 C4 -21.0(6) . . . . ?
N1 Co1 C5 C4 156.7(4) . . . . ?
C1 Co1 C5 C4 114.2(5) . . . . ?
C3 Co1 C5 C4 38.5(3) . . . . ?
C2 Co1 C5 C4 77.1(4) . . . . ?
N3 Co1 C5 C4 -114.8(4) . . . . ?
N2 Co1 C5 C10 99.4(6) . . . . ?
N1 Co1 C5 C10 -82.8(6) . . . . ?
C4 Co1 C5 C10 120.4(6) . . . . ?
C1 Co1 C5 C10 -125.4(6) . . . . ?
C3 Co1 C5 C10 159.0(5) . . . . ?
C2 Co1 C5 C10 -162.5(5) . . . . ?
N3 Co1 C5 C10 5.6(5) . . . . ?
C15 Co2 C11 C12 -126.6(5) . . . . ?
N5 Co2 C11 C12 33.1(4) . . . . ?
N6 Co2 C11 C12 121.6(4) . . . . ?
C14 Co2 C11 C12 -88.4(4) . . . . ?
C13 Co2 C11 C12 -40.2(4) . . . . ?
N4 Co2 C11 C12 -148.4(4) . . . . ?
C15 Co2 C11 C16 119.9(7) . . . . ?
N5 Co2 C11 C16 -80.4(6) . . . . ?
N6 Co2 C11 C16 8.1(6) . . . . ?
C14 Co2 C11 C16 158.1(7) . . . . ?
C13 Co2 C11 C16 -153.7(7) . . . . ?
C12 Co2 C11 C16 -113.5(7) . . . . ?
N4 Co2 C11 C16 98.0(6) . . . . ?
N5 Co2 C11 C15 159.7(3) . . . . ?
N6 Co2 C11 C15 -111.9(3) . . . . ?
C14 Co2 C11 C15 38.2(3) . . . . ?
C13 Co2 C11 C15 86.4(3) . . . . ?
C12 Co2 C11 C15 126.6(5) . . . . ?
N4 Co2 C11 C15 -21.9(4) . . . . ?
C16 C11 C12 C13 -177.6(5) . . . . ?
C15 C11 C12 C13 2.7(6) . . . . ?
Co2 C11 C12 C13 57.2(3) . . . . ?
C16 C11 C12 C17 -0.1(8) . . . . ?
C15 C11 C12 C17 -179.8(5) . . . . ?
Co2 C11 C12 C17 -125.3(5) . . . . ?
C16 C11 C12 Co2 125.2(5) . . . . ?
C15 C11 C12 Co2 -54.5(4) . . . . ?
C11 C12 C13 C18 175.5(5) . . . . ?
C17 C12 C13 C18 -1.9(8) . . . . ?
Co2 C12 C13 C18 -132.2(5) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C17 C12 C13 C14 -179.2(5) . . . . ?
Co2 C12 C13 C14 50.5(4) . . . . ?
C11 C12 C13 Co2 -52.3(3) . . . . ?
C17 C12 C13 Co2 130.3(5) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C18 C13 C14 C15 -177.0(5) . . . . ?
Co2 C13 C14 C15 52.7(4) . . . . ?
C12 C13 C14 C19 179.6(5) . . . . ?
C18 C13 C14 C19 2.5(9) . . . . ?
Co2 C13 C14 C19 -127.8(6) . . . . ?
C12 C13 C14 Co2 -52.5(4) . . . . ?
C18 C13 C14 Co2 130.3(5) . . . . ?
C13 C14 C15 C20 176.8(4) . . . . ?
C19 C14 C15 C20 -2.7(8) . . . . ?
Co2 C14 C15 C20 -128.6(5) . . . . ?
C13 C14 C15 C11 1.4(5) . . . . ?
C19 C14 C15 C11 -178.1(5) . . . . ?
Co2 C14 C15 C11 56.0(3) . . . . ?
C13 C14 C15 Co2 -54.6(3) . . . . ?
C19 C14 C15 Co2 125.9(5) . . . . ?
C12 C11 C15 C14 -2.9(6) . . . . ?
C16 C11 C15 C14 177.5(5) . . . . ?
Co2 C11 C15 C14 -63.2(4) . . . . ?
C12 C11 C15 C20 -177.4(5) . . . . ?
C16 C11 C15 C20 2.9(9) . . . . ?
Co2 C11 C15 C20 122.2(6) . . . . ?
C12 C11 C15 Co2 60.4(4) . . . . ?
C16 C11 C15 Co2 -119.2(6) . . . . ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_16augb_0m
_database_code_depnum_ccdc_archive 'CCDC 2248466'
loop_
_audit_author_name
_audit_author_address
'BASKER SUNDARARAJU'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BSPD4751
_chemical_formula_moiety         'C14 H13 Co I N2, I'
_chemical_formula_sum            'C14 H13 Co I2 N2'
_chemical_formula_weight         521.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   9.6531(4)
_cell_length_b                   14.3045(6)
_cell_length_c                   11.2562(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.4390(10)
_cell_angle_gamma                90
_cell_volume                     1553.80(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.351
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7197.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             3858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.079
_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)+(0.0168P)²+5.4686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12),
 C13(H13), C14(H14)
;
_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
I1 I 0.96066(3) 0.40035(2) 0.21806(2) 0.01750(7) Uani 1 1 d . . . . .
Co1 Co 0.81446(5) 0.55181(4) 0.24051(5) 0.01144(11) Uani 1 1 d . . . . .
N1 N 0.7407(3) 0.5006(2) 0.3868(3) 0.0145(7) Uani 1 1 d . . . . .
N2 N 0.6478(3) 0.4945(2) 0.1644(3) 0.0108(6) Uani 1 1 d . . . . .
H2A H 0.592499 0.539218 0.135348 0.013 Uiso 1 1 calc R U . . .
H2B H 0.672935 0.458305 0.104419 0.013 Uiso 1 1 calc R U . . .
C1 C 0.9820(5) 0.6227(3) 0.1752(5) 0.0289(11) Uani 1 1 d . . . . .
H1 H 1.063106 0.596357 0.147445 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8614(5) 0.6418(3) 0.1057(4) 0.0257(10) Uani 1 1 d . . . . .
H2 H 0.847369 0.628083 0.025501 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 0.6862(3) 0.1814(4) 0.0207(9) Uani 1 1 d . . . . .
H3 H 0.677960 0.708383 0.159125 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8263(5) 0.6904(3) 0.2958(4) 0.0231(9) Uani 1 1 d . . . . .
H4 H 0.785560 0.715789 0.362518 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9592(5) 0.6498(3) 0.2931(5) 0.0272(10) Uani 1 1 d . . . . .
H5 H 1.020555 0.642432 0.357464 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7897(4) 0.5081(3) 0.4974(3) 0.0188(8) Uani 1 1 d . . . . .
H6 H 0.864848 0.547409 0.512379 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7331(5) 0.4593(3) 0.5930(4) 0.0239(10) Uani 1 1 d . . . . .
H7 H 0.769815 0.467359 0.669460 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6240(5) 0.4001(3) 0.5732(4) 0.0225(9) Uani 1 1 d . . . . .
H8 H 0.588622 0.365589 0.635596 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5655(4) 0.3916(3) 0.4580(3) 0.0169(8) Uani 1 1 d . . . . .
C10 C 0.6271(4) 0.4444(3) 0.3666(3) 0.0122(7) Uani 1 1 d . . . . .
C11 C 0.5742(4) 0.4395(3) 0.2498(3) 0.0114(7) Uani 1 1 d . . . . .
C12 C 0.4584(4) 0.3876(3) 0.2228(4) 0.0161(8) Uani 1 1 d . . . . .
H12 H 0.421760 0.386447 0.145648 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3953(4) 0.3359(3) 0.3138(4) 0.0190(8) Uani 1 1 d . . . . .
H13 H 0.316333 0.300847 0.295935 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4481(4) 0.3364(3) 0.4273(4) 0.0193(9) Uani 1 1 d . . . . .
H14 H 0.406599 0.300247 0.485073 0.023 Uiso 1 1 calc R U . . .
I2 I 0.62639(3) 0.34645(2) -0.08733(2) 0.01523(7) 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
I1 Co1 2.6014(6) . ?
Co1 N1 1.953(3) . ?
Co1 N2 1.980(3) . ?
Co1 C1 2.060(4) . ?
Co1 C2 2.050(4) . ?
Co1 C3 2.085(4) . ?
Co1 C4 2.080(4) . ?
Co1 C5 2.056(4) . ?
N1 C6 1.325(5) . ?
N1 C10 1.374(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C11 1.443(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.413(7) . ?
C1 C5 1.406(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.425(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.404(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(6) . ?
C9 C10 1.419(5) . ?
C9 C14 1.416(6) . ?
C10 C11 1.400(5) . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.414(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(6) . ?
C14 H14 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 I1 88.81(10) . . ?
N1 Co1 N2 84.26(13) . . ?
N1 Co1 C1 142.35(19) . . ?
N1 Co1 C2 162.20(16) . . ?
N1 Co1 C3 122.02(16) . . ?
N1 Co1 C4 97.12(16) . . ?
N1 Co1 C5 105.82(17) . . ?
N2 Co1 I1 92.88(9) . . ?
N2 Co1 C1 133.27(18) . . ?
N2 Co1 C2 97.57(16) . . ?
N2 Co1 C3 93.89(15) . . ?
N2 Co1 C4 124.15(16) . . ?
N2 Co1 C5 160.96(16) . . ?
C1 Co1 I1 86.70(12) . . ?
C1 Co1 C3 66.84(17) . . ?
C1 Co1 C4 66.44(18) . . ?
C2 Co1 I1 108.71(13) . . ?
C2 Co1 C1 40.2(2) . . ?
C2 Co1 C3 40.30(18) . . ?
C2 Co1 C4 67.14(18) . . ?
C2 Co1 C5 67.89(19) . . ?
C3 Co1 I1 148.93(13) . . ?
C4 Co1 I1 142.85(13) . . ?
C4 Co1 C3 39.38(17) . . ?
C5 Co1 I1 103.27(13) . . ?
C5 Co1 C1 39.9(2) . . ?
C5 Co1 C3 67.08(17) . . ?
C5 Co1 C4 39.84(18) . . ?
C6 N1 Co1 129.3(3) . . ?
C6 N1 C10 117.9(3) . . ?
C10 N1 Co1 112.7(2) . . ?
Co1 N2 H2A 109.6 . . ?
Co1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C11 N2 Co1 110.2(2) . . ?
C11 N2 H2A 109.6 . . ?
C11 N2 H2B 109.6 . . ?
Co1 C1 H1 126.6 . . ?
C2 C1 Co1 69.5(2) . . ?
C2 C1 H1 125.6 . . ?
C5 C1 Co1 69.9(2) . . ?
C5 C1 H1 125.6 . . ?
C5 C1 C2 108.9(4) . . ?
Co1 C2 H2 123.8 . . ?
C1 C2 Co1 70.3(2) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.1(4) . . ?
C3 C2 Co1 71.2(2) . . ?
C3 C2 H2 126.4 . . ?
Co1 C3 H3 126.8 . . ?
C2 C3 Co1 68.5(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Co1 70.1(2) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 H3 126.1 . . ?
Co1 C4 H4 126.4 . . ?
C3 C4 Co1 70.5(2) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(4) . . ?
C5 C4 Co1 69.2(2) . . ?
C5 C4 H4 125.6 . . ?
Co1 C5 H5 124.2 . . ?
C1 C5 Co1 70.2(3) . . ?
C1 C5 C4 107.3(4) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Co1 71.0(2) . . ?
C4 C5 H5 126.3 . . ?
N1 C6 H6 118.6 . . ?
N1 C6 C7 122.9(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.1(4) . . ?
C8 C9 C14 125.0(4) . . ?
C14 C9 C10 117.8(4) . . ?
N1 C10 C9 122.6(4) . . ?
N1 C10 C11 117.1(3) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 N2 115.1(3) . . ?
C12 C11 N2 124.1(3) . . ?
C12 C11 C10 120.8(3) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.7 . . ?

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 C7 -173.3(3) . . . . ?
Co1 N1 C10 C9 173.0(3) . . . . ?
Co1 N1 C10 C11 -5.9(4) . . . . ?
Co1 N2 C11 C10 5.1(4) . . . . ?
Co1 N2 C11 C12 -176.7(3) . . . . ?
Co1 C1 C2 C3 62.0(3) . . . . ?
Co1 C1 C5 C4 -61.6(3) . . . . ?
Co1 C2 C3 C4 59.4(3) . . . . ?
Co1 C3 C4 C5 58.7(3) . . . . ?
Co1 C4 C5 C1 61.1(3) . . . . ?
N1 C6 C7 C8 1.0(6) . . . . ?
N1 C10 C11 N2 0.4(5) . . . . ?
N1 C10 C11 C12 -177.8(3) . . . . ?
N2 C11 C12 C13 179.6(3) . . . . ?
C1 C2 C3 Co1 -61.4(3) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C1 C5 Co1 58.8(3) . . . . ?
C2 C1 C5 C4 -2.9(5) . . . . ?
C2 C3 C4 Co1 -58.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 Co1 -59.5(3) . . . . ?
C3 C4 C5 C1 1.6(5) . . . . ?
C5 C1 C2 Co1 -59.0(3) . . . . ?
C5 C1 C2 C3 3.0(5) . . . . ?
C6 N1 C10 C9 -3.0(5) . . . . ?
C6 N1 C10 C11 178.1(3) . . . . ?
C6 C7 C8 C9 -2.7(6) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C7 C8 C9 C14 -176.6(4) . . . . ?
C8 C9 C10 N1 1.2(6) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C14 C13 177.1(4) . . . . ?
C9 C10 C11 N2 -178.5(3) . . . . ?
C9 C10 C11 C12 3.3(6) . . . . ?
C10 N1 C6 C7 1.9(6) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 -2.3(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C9 2.1(6) . . . . ?
C14 C9 C10 N1 179.6(3) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?

_olex2_submission_original_sample_id BSPD4751
_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_27octa_a
_database_code_depnum_ccdc_archive 'CCDC 2032617'
loop_
_audit_author_name
_audit_author_address
'Manoj KUMAR'
;KAUST
India
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C19 H23 Co I N2, I'
_chemical_formula_sum            'C19 H23 Co I2 N2'
_chemical_formula_weight         592.15
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.4152(3)
_cell_length_b                   9.1360(2)
_cell_length_c                   15.1178(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.250(1)
_cell_angle_gamma                90
_cell_volume                     1989.44(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    3.969
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.7453.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.9769
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1134.4531
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30838
_diffrn_reflns_theta_full        28.3064
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -13
_reflns_number_gt                4631
_reflns_number_total             4939
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8992
_refine_diff_density_min         -0.5712
_refine_diff_density_rms         0.1000
_refine_ls_d_res_high            0.7494
_refine_ls_d_res_low             6.9301
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0162
_refine_ls_restrained_S_all      1.0508
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+1.7981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0392
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C17(H17a,H17b,H17c), C15(H15a,H15b,
 H15c), C16(H16a,H16b,H16c)
;
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_refinement_flags_posn
I1 I 0.208792(8) 0.970015(12) 0.593240(8) 0.01329(3) Uani 1.000000 .
I2 I 0.182247(9) 0.065074(13) 0.289079(8) 0.01746(4) Uani 1.000000 .
Co1 Co 0.215626(16) 0.70321(3) 0.530926(15) 0.00917(5) Uani 1.000000 .
N1 N 0.34172(11) 0.68712(17) 0.58357(10) 0.0124(3) Uani 1.000000 .
N2 N 0.28077(10) 0.76938(17) 0.42355(10) 0.0116(3) Uani 1.000000 .
C9 C 0.40852(12) 0.7424(2) 0.53047(12) 0.0128(3) Uani 1.000000 .
C14 C 0.16749(13) 0.5057(2) 0.58221(12) 0.0141(3) Uani 1.000000 .
C13 C 0.17335(13) 0.5007(2) 0.48780(12) 0.0130(3) Uani 1.000000 .
C11 C 0.07142(12) 0.6862(2) 0.52273(13) 0.0147(4) Uani 1.000000 .
C10 C 0.10798(13) 0.6227(2) 0.60453(13) 0.0151(4) Uani 1.000000 .
C12 C 0.11109(12) 0.6104(2) 0.45181(12) 0.0132(3) Uani 1.000000 .
C5 C 0.50246(13) 0.7561(2) 0.55906(13) 0.0158(4) Uani 1.000000 .
C19 C 0.09025(14) 0.6427(2) 0.35604(13) 0.0192(4) Uani 1.000000 .
C18 C -0.00040(14) 0.8027(2) 0.51203(16) 0.0240(4) Uani 1.000000 .
C4 C 0.56462(13) 0.8233(2) 0.50113(13) 0.0184(4) Uani 1.000000 .
C1 C 0.37858(12) 0.7905(2) 0.44556(12) 0.0128(3) Uani 1.000000 .
C8 C 0.36797(14) 0.6447(2) 0.66456(13) 0.0169(4) Uani 1.000000 .
C7 C 0.46067(14) 0.6480(2) 0.69653(13) 0.0206(4) Uani 1.000000 .
C17 C 0.08168(16) 0.6656(2) 0.69591(14) 0.0253(5) Uani 1.000000 .
C3 C 0.53381(14) 0.8699(2) 0.41923(13) 0.0200(4) Uani 1.000000 .
C6 C 0.52780(14) 0.7046(2) 0.64483(13) 0.0196(4) Uani 1.000000 .
C15 C 0.23121(15) 0.3958(2) 0.43876(13) 0.0197(4) Uani 1.000000 .
C16 C 0.21259(16) 0.3971(2) 0.64369(14) 0.0219(4) Uani 1.000000 .
C2 C 0.44018(13) 0.8527(2) 0.39038(13) 0.0170(4) Uani 1.000000 .
H2 H 0.42009(13) 0.8842(2) 0.33288(13) 0.0204(4) Uiso 1.000000 R
H3 H 0.57622(14) 0.9147(2) 0.38104(13) 0.0240(5) Uiso 1.000000 R
H4 H 0.62794(13) 0.8361(2) 0.51929(13) 0.0221(5) Uiso 1.000000 R
H8 H 0.32190(14) 0.6104(2) 0.70274(13) 0.0203(4) Uiso 1.000000 R
H7 H 0.47678(14) 0.6111(2) 0.75384(13) 0.0248(5) Uiso 1.000000 R
H6 H 0.59055(14) 0.7093(2) 0.66630(13) 0.0236(5) Uiso 1.000000 R
H2a H 0.27364(10) 0.70034(17) 0.37951(10) 0.0139(3) Uiso 1.000000 R
H2b H 0.25514(10) 0.85576(17) 0.40305(10) 0.0139(3) Uiso 1.000000 R
H19a H 0.0993(10) 0.7473(4) 0.3451(2) 0.0288(6) Uiso 1.000000 GR
H19b H 0.1320(7) 0.5858(13) 0.31971(13) 0.0288(6) Uiso 1.000000 GR
H19c H 0.0258(3) 0.6161(16) 0.3406(3) 0.0288(6) Uiso 1.000000 GR
H18a H -0.0068(8) 0.8536(12) 0.5685(3) 0.0361(7) Uiso 1.000000 GR
H18b H 0.0183(6) 0.8727(10) 0.4670(8) 0.0361(7) Uiso 1.000000 GR
H18c H -0.0600(3) 0.7584(3) 0.4936(11) 0.0361(7) Uiso 1.000000 GR
H17a H 0.1353(4) 0.6530(18) 0.7371(2) 0.0380(7) Uiso 1.000000 GR
H17b H 0.0620(11) 0.7683(6) 0.6959(3) 0.0380(7) Uiso 1.000000 GR
H17c H 0.0305(8) 0.6035(13) 0.7145(5) 0.0380(7) Uiso 1.000000 GR
H15a H 0.2334(9) 0.4263(10) 0.3767(3) 0.0296(6) Uiso 1.000000 GR
H15b H 0.2943(3) 0.3943(13) 0.4654(6) 0.0296(6) Uiso 1.000000 GR
H15c H 0.2041(6) 0.2977(4) 0.4418(9) 0.0296(6) Uiso 1.000000 GR
H16a H 0.2765(4) 0.3797(13) 0.6264(7) 0.0329(6) Uiso 1.000000 GR
H16b H 0.2131(10) 0.4353(8) 0.7043(2) 0.0329(6) Uiso 1.000000 GR
H16c H 0.1778(7) 0.3050(6) 0.6407(8) 0.0329(6) Uiso 1.000000 GR


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
I1 Co1 2.6164(3) . ?
Co1 N1 1.9609(15) . ?
Co1 N2 2.0005(15) . ?
Co1 C14 2.0929(18) . ?
Co1 C13 2.0465(18) . ?
Co1 C11 2.0834(18) . ?
Co1 C10 2.0792(18) . ?
Co1 C12 2.0685(18) . ?
N1 C9 1.374(2) . ?
N1 C8 1.325(2) . ?
N2 C1 1.449(2) . ?
N2 H2a 0.9200 . ?
N2 H2b 0.9200 . ?
C9 C5 1.411(3) . ?
C9 C1 1.409(2) . ?
C14 C13 1.434(3) . ?
C14 C10 1.419(3) . ?
C14 C16 1.491(3) . ?
C13 C12 1.438(3) . ?
C13 C15 1.487(3) . ?
C11 C10 1.447(3) . ?
C11 C12 1.416(3) . ?
C11 C18 1.489(3) . ?
C10 C17 1.499(3) . ?
C12 C19 1.496(3) . ?
C5 C4 1.417(3) . ?
C5 C6 1.414(3) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C4 C3 1.367(3) . ?
C4 H4 0.9500 . ?
C1 C2 1.366(3) . ?
C8 C7 1.403(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.369(3) . ?
C7 H7 0.9500 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C3 C2 1.411(3) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C2 H2 0.9500 . ?

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 I1 88.34(5) . . ?
N2 Co1 I1 92.07(5) . . ?
N2 Co1 N1 83.96(6) . . ?
C14 Co1 I1 130.69(5) . . ?
C14 Co1 N1 95.77(7) . . ?
C14 Co1 N2 137.23(7) . . ?
C13 Co1 I1 160.38(5) . . ?
C13 Co1 N1 108.74(7) . . ?
C13 Co1 N2 99.09(7) . . ?
C13 Co1 C14 40.52(7) . . ?
C11 Co1 I1 92.24(5) . . ?
C11 Co1 N1 157.73(7) . . ?
C11 Co1 N2 118.25(7) . . ?
C11 Co1 C14 67.25(7) . . ?
C11 Co1 C13 68.28(7) . . ?
C10 Co1 I1 95.59(5) . . ?
C10 Co1 N1 117.11(7) . . ?
C10 Co1 N2 157.69(7) . . ?
C10 Co1 C14 39.77(7) . . ?
C10 Co1 C13 68.38(7) . . ?
C10 Co1 C11 40.68(7) . . ?
C12 Co1 I1 123.59(5) . . ?
C12 Co1 N1 147.84(7) . . ?
C12 Co1 N2 90.53(7) . . ?
C12 Co1 C14 67.43(7) . . ?
C12 Co1 C13 40.90(7) . . ?
C12 Co1 C11 39.88(7) . . ?
C12 Co1 C10 67.81(7) . . ?
C9 N1 Co1 113.28(12) . . ?
C8 N1 Co1 128.57(13) . . ?
C8 N1 C9 117.78(16) . . ?
C1 N2 Co1 109.73(11) . . ?
H2a N2 Co1 109.72(4) . . ?
H2a N2 C1 109.72(9) . . ?
H2b N2 Co1 109.72(4) . . ?
H2b N2 C1 109.72(10) . . ?
H2b N2 H2a 108.2 . . ?
C5 C9 N1 122.69(17) . . ?
C1 C9 N1 116.78(16) . . ?
C1 C9 C5 120.49(17) . . ?
C13 C14 Co1 68.00(10) . . ?
C10 C14 Co1 69.59(10) . . ?
C10 C14 C13 108.70(16) . . ?
C16 C14 Co1 131.43(14) . . ?
C16 C14 C13 123.90(18) . . ?
C16 C14 C10 127.28(18) . . ?
C14 C13 Co1 71.48(10) . . ?
C12 C13 Co1 70.37(10) . . ?
C12 C13 C14 107.10(16) . . ?
C15 C13 Co1 125.14(13) . . ?
C15 C13 C14 124.95(17) . . ?
C15 C13 C12 127.91(17) . . ?
C10 C11 Co1 69.51(10) . . ?
C12 C11 Co1 69.50(10) . . ?
C12 C11 C10 107.84(16) . . ?
C18 C11 Co1 129.89(13) . . ?
C18 C11 C10 127.45(18) . . ?
C18 C11 C12 124.56(18) . . ?
C14 C10 Co1 70.63(10) . . ?
C11 C10 Co1 69.82(10) . . ?
C11 C10 C14 107.59(16) . . ?
C17 C10 Co1 128.45(14) . . ?
C17 C10 C14 126.37(19) . . ?
C17 C10 C11 125.88(18) . . ?
C13 C12 Co1 68.73(10) . . ?
C11 C12 Co1 70.63(10) . . ?
C11 C12 C13 108.62(16) . . ?
C19 C12 Co1 126.34(13) . . ?
C19 C12 C13 127.02(17) . . ?
C19 C12 C11 124.36(17) . . ?
C4 C5 C9 118.15(17) . . ?
C6 C5 C9 117.49(18) . . ?
C6 C5 C4 124.34(18) . . ?
H19a C19 C12 109.5 . . ?
H19b C19 C12 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C12 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C3 C4 C5 120.26(18) . . ?
H4 C4 C5 119.87(11) . . ?
H4 C4 C3 119.87(11) . . ?
C9 C1 N2 115.36(16) . . ?
C2 C1 N2 124.43(17) . . ?
C2 C1 C9 120.21(17) . . ?
C7 C8 N1 123.04(18) . . ?
H8 C8 N1 118.48(11) . . ?
H8 C8 C7 118.48(12) . . ?
C6 C7 C8 119.76(18) . . ?
H7 C7 C8 120.12(12) . . ?
H7 C7 C6 120.12(12) . . ?
H17a C17 C10 109.5 . . ?
H17b C17 C10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C2 C3 C4 121.21(18) . . ?
H3 C3 C4 119.40(11) . . ?
H3 C3 C2 119.40(12) . . ?
C7 C6 C5 119.10(18) . . ?
H6 C6 C5 120.45(11) . . ?
H6 C6 C7 120.45(12) . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C3 C2 C1 119.65(18) . . ?
H2 C2 C1 120.18(11) . . ?
H2 C2 C3 120.18(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
