# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 1939352'
loop_
_audit_author_name
_audit_author_address
'Manoj KUMAR'
;KAUST
India
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2024-05-28 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         'C16 H23 Co I2 N2'
_chemical_formula_sum            'C16 H23 Co I2 N2'
_chemical_formula_weight         556.09

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.2861(3)
_cell_length_b                   15.1410(5)
_cell_length_c                   15.1451(6)
_cell_angle_alpha                118.4000(10)
_cell_angle_beta                 95.1880(10)
_cell_angle_gamma                95.1800(10)
_cell_volume                     1843.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9128
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      28.274

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             1064
_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    4.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            29022
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9128
_reflns_number_gt                6866
_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         9128
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_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 0.07991(4) 0.49762(3) 0.23848(3) 0.01906(10) Uani 1 1 d . . . . .
Co1 Co 0.31797(8) 0.43337(5) 0.17056(5) 0.01199(15) Uani 1 1 d . . . . .
N1 N 0.2408(5) 0.3010(3) 0.1518(4) 0.0144(9) Uani 1 1 d . . . . .
N2 N 0.4042(5) 0.4541(3) 0.3056(3) 0.0148(9) Uani 1 1 d . . . . .
H2A H 0.490057 0.497633 0.328688 0.018 Uiso 1 1 calc R U . . .
H2B H 0.341845 0.481114 0.351336 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3925(6) 0.3677(4) 0.0300(4) 0.0147(10) Uani 1 1 d . . . . .
C2 C 0.5107(6) 0.4303(4) 0.1101(4) 0.0166(11) Uani 1 1 d . . . . .
C3 C 0.4763(6) 0.5323(4) 0.1590(4) 0.0158(11) Uani 1 1 d . . . . .
C4 C 0.3396(6) 0.5326(4) 0.1103(4) 0.0170(11) Uani 1 1 d . . . . .
C5 C 0.2846(6) 0.4294(4) 0.0326(4) 0.0174(11) Uani 1 1 d . . . . .
C6 C 0.3863(7) 0.2566(4) -0.0412(5) 0.0245(13) Uani 1 1 d . . . . .
H6A H 0.421942 0.223514 -0.003272 0.037 Uiso 1 1 calc R U . . .
H6B H 0.447924 0.247385 -0.093313 0.037 Uiso 1 1 calc R U . . .
H6C H 0.285092 0.226240 -0.073716 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6497(6) 0.3992(5) 0.1336(4) 0.0209(12) Uani 1 1 d . . . . .
H7A H 0.677693 0.431759 0.207452 0.031 Uiso 1 1 calc R U . . .
H7B H 0.726665 0.420193 0.104292 0.031 Uiso 1 1 calc R U . . .
H7C H 0.636442 0.325262 0.104751 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5753(7) 0.6218(4) 0.2422(4) 0.0225(13) Uani 1 1 d . . . . .
H8A H 0.517184 0.673596 0.282591 0.034 Uiso 1 1 calc R U . . .
H8B H 0.643804 0.649810 0.213051 0.034 Uiso 1 1 calc R U . . .
H8C H 0.630011 0.600888 0.285740 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2696(7) 0.6233(5) 0.1294(5) 0.0255(13) Uani 1 1 d . . . . .
H9A H 0.162981 0.604005 0.113950 0.038 Uiso 1 1 calc R U . . .
H9B H 0.302303 0.650236 0.085973 0.038 Uiso 1 1 calc R U . . .
H9C H 0.297213 0.675423 0.200838 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1435(6) 0.3965(5) -0.0409(5) 0.0243(13) Uani 1 1 d . . . . .
H10A H 0.122495 0.322113 -0.078905 0.036 Uiso 1 1 calc R U . . .
H10B H 0.153440 0.422785 -0.088308 0.036 Uiso 1 1 calc R U . . .
H10C H 0.063132 0.423201 -0.003016 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4302(6) 0.3534(4) 0.2936(4) 0.0172(11) Uani 1 1 d . . . . .
H11A H 0.526697 0.338771 0.271931 0.021 Uiso 1 1 calc R U . . .
H11B H 0.429481 0.353800 0.359155 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3123(6) 0.2746(4) 0.2160(4) 0.0156(11) Uani 1 1 d . . . . .
C13 C 0.2747(7) 0.1802(4) 0.2076(5) 0.0216(12) Uani 1 1 d . . . . .
H13 H 0.326434 0.161898 0.252014 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1603(7) 0.1123(4) 0.1336(5) 0.0230(13) Uani 1 1 d . . . . .
H14 H 0.133828 0.046596 0.125806 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0861(7) 0.1422(4) 0.0717(5) 0.0239(13) Uani 1 1 d . . . . .
H15 H 0.005890 0.097861 0.021771 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1292(6) 0.2364(4) 0.0831(4) 0.0193(12) Uani 1 1 d . . . . .
H16 H 0.077393 0.256432 0.040140 0.023 Uiso 1 1 calc R U . . .
I2 I 0.57999(4) 0.23844(3) 0.49758(3) 0.01923(10) Uani 1 1 d . . . . .
Co2 Co 0.81788(8) 0.17059(5) 0.43324(5) 0.01158(15) Uani 1 1 d . . . . .
N3 N 0.7417(5) 0.1527(3) 0.3007(3) 0.0141(9) Uani 1 1 d . . . . .
N4 N 0.9050(5) 0.3056(3) 0.4535(3) 0.0158(9) Uani 1 1 d . . . . .
H4A H 0.842652 0.351451 0.480332 0.019 Uiso 1 1 calc R U . . .
H4B H 0.990574 0.328697 0.497359 0.019 Uiso 1 1 calc R U . . .
C17 C 0.8390(6) 0.1098(4) 0.5318(4) 0.0184(11) Uani 1 1 d . . . . .
C18 C 0.9760(6) 0.1589(4) 0.5315(4) 0.0152(11) Uani 1 1 d . . . . .
C19 C 1.0109(6) 0.1105(4) 0.4306(4) 0.0141(10) Uani 1 1 d . . . . .
C20 C 0.8925(6) 0.0305(4) 0.3686(4) 0.0150(10) Uani 1 1 d . . . . .
C21 C 0.7833(6) 0.0312(4) 0.4289(4) 0.0145(10) Uani 1 1 d . . . . .
C22 C 0.7706(7) 0.1297(5) 0.6231(5) 0.0285(14) Uani 1 1 d . . . . .
H22A H 0.801089 0.200752 0.675492 0.043 Uiso 1 1 calc R U . . .
H22B H 0.801773 0.085111 0.649011 0.043 Uiso 1 1 calc R U . . .
H22C H 0.663895 0.116244 0.604925 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0745(7) 0.2413(4) 0.6222(5) 0.0231(13) Uani 1 1 d . . . . .
H23A H 1.133422 0.283715 0.601966 0.035 Uiso 1 1 calc R U . . .
H23B H 1.139147 0.211314 0.651712 0.035 Uiso 1 1 calc R U . . .
H23C H 1.015601 0.283090 0.672603 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1501(6) 0.1335(5) 0.3996(5) 0.0215(12) Uani 1 1 d . . . . .
H24A H 1.137972 0.102392 0.325412 0.032 Uiso 1 1 calc R U . . .
H24B H 1.227474 0.105927 0.422723 0.032 Uiso 1 1 calc R U . . .
H24C H 1.176904 0.207192 0.430063 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8874(7) -0.0412(5) 0.2576(4) 0.0238(13) Uani 1 1 d . . . . .
H25A H 0.785584 -0.070516 0.225972 0.036 Uiso 1 1 calc R U . . .
H25B H 0.943731 -0.095758 0.249097 0.036 Uiso 1 1 calc R U . . .
H25C H 0.929549 -0.004365 0.225291 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6443(7) -0.0409(5) 0.3967(5) 0.0250(13) Uani 1 1 d . . . . .
H26A H 0.564450 -0.002911 0.424564 0.037 Uiso 1 1 calc R U . . .
H26B H 0.654709 -0.089062 0.422030 0.037 Uiso 1 1 calc R U . . .
H26C H 0.622172 -0.078058 0.322412 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9320(6) 0.2938(4) 0.3532(4) 0.0194(12) Uani 1 1 d . . . . .
H27A H 0.932026 0.359394 0.353582 0.023 Uiso 1 1 calc R U . . .
H27B H 1.028101 0.271465 0.338473 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8134(6) 0.2169(4) 0.2757(4) 0.0142(10) Uani 1 1 d . . . . .
C29 C 0.7757(6) 0.2090(5) 0.1812(5) 0.0221(12) Uani 1 1 d . . . . .
H29 H 0.827382 0.253580 0.163057 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6598(7) 0.1341(5) 0.1124(4) 0.0241(13) Uani 1 1 d . . . . .
H30 H 0.633973 0.126424 0.046667 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5840(6) 0.0720(5) 0.1416(4) 0.0213(12) Uani 1 1 d . . . . .
H31 H 0.503141 0.022635 0.097275 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6277(6) 0.0828(4) 0.2363(4) 0.0183(11) Uani 1 1 d . . . . .
H32 H 0.576233 0.040026 0.256517 0.022 Uiso 1 1 calc R U . . .
I3 I 1.24998(4) 0.46159(3) 0.53847(3) 0.01824(10) Uani 1 1 d . . . . .
I4 I 0.74996(4) 0.12916(3) 0.87080(3) 0.02310(11) 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 2.5960(8) . ?
Co1 N1 1.943(4) . ?
Co1 N2 1.993(4) . ?
Co1 C5 2.056(6) . ?
Co1 C2 2.077(5) . ?
Co1 C3 2.082(5) . ?
Co1 C1 2.091(5) . ?
Co1 C4 2.100(5) . ?
N1 C16 1.329(7) . ?
N1 C12 1.358(7) . ?
N2 C11 1.492(7) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C5 1.421(7) . ?
C1 C2 1.432(8) . ?
C1 C6 1.497(7) . ?
C2 C3 1.442(8) . ?
C2 C7 1.483(8) . ?
C3 C4 1.411(7) . ?
C3 C8 1.486(8) . ?
C4 C5 1.444(8) . ?
C4 C9 1.487(7) . ?
C5 C10 1.515(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.484(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(8) . ?
C13 C14 1.390(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
I2 Co2 2.5946(8) . ?
Co2 N3 1.947(5) . ?
Co2 N4 1.997(5) . ?
Co2 C21 2.075(5) . ?
Co2 C18 2.075(5) . ?
Co2 C19 2.077(5) . ?
Co2 C20 2.085(5) . ?
Co2 C17 2.097(6) . ?
N3 C28 1.347(7) . ?
N3 C32 1.350(7) . ?
N4 C27 1.490(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C17 C18 1.416(7) . ?
C17 C21 1.446(8) . ?
C17 C22 1.484(8) . ?
C18 C19 1.430(8) . ?
C18 C23 1.488(7) . ?
C19 C20 1.431(7) . ?
C19 C24 1.482(7) . ?
C20 C21 1.422(8) . ?
C20 C25 1.499(7) . ?
C21 C26 1.490(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.477(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.387(8) . ?
C29 C30 1.408(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 H32 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 N2 82.15(19) . . ?
N1 Co1 C5 108.5(2) . . ?
N2 Co1 C5 164.6(2) . . ?
N1 Co1 C2 111.8(2) . . ?
N2 Co1 C2 98.1(2) . . ?
C5 Co1 C2 67.8(2) . . ?
N1 Co1 C3 152.3(2) . . ?
N2 Co1 C3 97.6(2) . . ?
C5 Co1 C3 67.7(2) . . ?
C2 Co1 C3 40.6(2) . . ?
N1 Co1 C1 91.7(2) . . ?
N2 Co1 C1 131.2(2) . . ?
C5 Co1 C1 40.1(2) . . ?
C2 Co1 C1 40.2(2) . . ?
C3 Co1 C1 67.5(2) . . ?
N1 Co1 C4 148.6(2) . . ?
N2 Co1 C4 129.2(2) . . ?
C5 Co1 C4 40.6(2) . . ?
C2 Co1 C4 67.3(2) . . ?
C3 Co1 C4 39.4(2) . . ?
C1 Co1 C4 67.3(2) . . ?
N1 Co1 I1 88.55(13) . . ?
N2 Co1 I1 91.49(13) . . ?
C5 Co1 I1 99.71(16) . . ?
C2 Co1 I1 158.39(16) . . ?
C3 Co1 I1 119.08(15) . . ?
C1 Co1 I1 136.89(15) . . ?
C4 Co1 I1 91.61(15) . . ?
C16 N1 C12 119.2(5) . . ?
C16 N1 Co1 126.2(4) . . ?
C12 N1 Co1 114.5(4) . . ?
C11 N2 Co1 108.1(3) . . ?
C11 N2 H2A 110.1 . . ?
Co1 N2 H2A 110.1 . . ?
C11 N2 H2B 110.1 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 C6 127.3(5) . . ?
C2 C1 C6 124.8(5) . . ?
C5 C1 Co1 68.6(3) . . ?
C2 C1 Co1 69.4(3) . . ?
C6 C1 Co1 126.8(4) . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 C7 126.8(5) . . ?
C3 C2 C7 125.4(5) . . ?
C1 C2 Co1 70.5(3) . . ?
C3 C2 Co1 69.9(3) . . ?
C7 C2 Co1 129.0(4) . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 C8 124.5(5) . . ?
C4 C3 Co1 71.0(3) . . ?
C2 C3 Co1 69.5(3) . . ?
C8 C3 Co1 128.3(4) . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 C9 126.5(5) . . ?
C5 C4 C9 125.7(5) . . ?
C3 C4 Co1 69.6(3) . . ?
C5 C4 Co1 68.0(3) . . ?
C9 C4 Co1 131.3(4) . . ?
C1 C5 C4 108.3(5) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 C10 125.0(5) . . ?
C1 C5 Co1 71.3(3) . . ?
C4 C5 Co1 71.3(3) . . ?
C10 C5 Co1 128.4(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 . . ?
C12 C11 N2 108.3(4) . . ?
C12 C11 H11A 110.0 . . ?
N2 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N2 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C13 120.9(5) . . ?
N1 C12 C11 115.5(5) . . ?
C13 C12 C11 123.6(5) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N1 C16 C15 122.5(5) . . ?
N1 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N3 Co2 N4 81.65(19) . . ?
N3 Co2 C21 108.7(2) . . ?
N4 Co2 C21 164.7(2) . . ?
N3 Co2 C18 152.0(2) . . ?
N4 Co2 C18 97.6(2) . . ?
C21 Co2 C18 67.9(2) . . ?
N3 Co2 C19 111.9(2) . . ?
N4 Co2 C19 97.78(19) . . ?
C21 Co2 C19 68.2(2) . . ?
C18 Co2 C19 40.3(2) . . ?
N3 Co2 C20 92.2(2) . . ?
N4 Co2 C20 131.1(2) . . ?
C21 Co2 C20 40.0(2) . . ?
C18 Co2 C20 67.1(2) . . ?
C19 Co2 C20 40.2(2) . . ?
N3 Co2 C17 148.8(2) . . ?
N4 Co2 C17 129.5(2) . . ?
C21 Co2 C17 40.6(2) . . ?
C18 Co2 C17 39.7(2) . . ?
C19 Co2 C17 67.3(2) . . ?
C20 Co2 C17 66.8(2) . . ?
N3 Co2 I2 88.78(13) . . ?
N4 Co2 I2 91.79(13) . . ?
C21 Co2 I2 99.50(16) . . ?
C18 Co2 I2 119.17(16) . . ?
C19 Co2 I2 158.25(16) . . ?
C20 Co2 I2 136.82(15) . . ?
C17 Co2 I2 91.55(15) . . ?
C28 N3 C32 120.5(5) . . ?
C28 N3 Co2 114.4(4) . . ?
C32 N3 Co2 125.1(4) . . ?
C27 N4 Co2 108.5(3) . . ?
C27 N4 H4A 110.0 . . ?
Co2 N4 H4A 110.0 . . ?
C27 N4 H4B 110.0 . . ?
Co2 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C18 C17 C21 108.2(5) . . ?
C18 C17 C22 125.8(5) . . ?
C21 C17 C22 125.8(5) . . ?
C18 C17 Co2 69.3(3) . . ?
C21 C17 Co2 68.9(3) . . ?
C22 C17 Co2 131.4(4) . . ?
C17 C18 C19 108.7(5) . . ?
C17 C18 C23 126.0(5) . . ?
C19 C18 C23 125.0(5) . . ?
C17 C18 Co2 71.0(3) . . ?
C19 C18 Co2 69.9(3) . . ?
C23 C18 Co2 129.0(4) . . ?
C18 C19 C20 107.0(5) . . ?
C18 C19 C24 125.8(5) . . ?
C20 C19 C24 127.0(5) . . ?
C18 C19 Co2 69.8(3) . . ?
C20 C19 Co2 70.2(3) . . ?
C24 C19 Co2 129.4(4) . . ?
C21 C20 C19 109.2(5) . . ?
C21 C20 C25 126.5(5) . . ?
C19 C20 C25 124.3(5) . . ?
C21 C20 Co2 69.6(3) . . ?
C19 C20 Co2 69.6(3) . . ?
C25 C20 Co2 126.9(4) . . ?
C20 C21 C17 106.8(5) . . ?
C20 C21 C26 127.6(5) . . ?
C17 C21 C26 125.4(5) . . ?
C20 C21 Co2 70.4(3) . . ?
C17 C21 Co2 70.5(3) . . ?
C26 C21 Co2 128.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 107.4(4) . . ?
C28 C27 H27A 110.2 . . ?
N4 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
N4 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
N3 C28 C29 120.4(5) . . ?
N3 C28 C27 116.5(5) . . ?
C29 C28 C27 123.1(5) . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
N3 C32 C31 121.7(5) . . ?
N3 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?

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 -2.4(6) . . . . ?
C6 C1 C2 C3 178.5(5) . . . . ?
Co1 C1 C2 C3 -60.3(4) . . . . ?
C5 C1 C2 C7 -177.4(5) . . . . ?
C6 C1 C2 C7 3.5(9) . . . . ?
Co1 C1 C2 C7 124.7(6) . . . . ?
C5 C1 C2 Co1 58.0(4) . . . . ?
C6 C1 C2 Co1 -121.1(6) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C7 C2 C3 C4 175.2(5) . . . . ?
Co1 C2 C3 C4 -60.6(4) . . . . ?
C1 C2 C3 C8 -176.2(5) . . . . ?
C7 C2 C3 C8 -1.1(9) . . . . ?
Co1 C2 C3 C8 123.1(5) . . . . ?
C1 C2 C3 Co1 60.7(4) . . . . ?
C7 C2 C3 Co1 -124.2(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C8 C3 C4 C5 178.3(5) . . . . ?
Co1 C3 C4 C5 -57.5(4) . . . . ?
C2 C3 C4 C9 -173.4(5) . . . . ?
C8 C3 C4 C9 2.8(9) . . . . ?
Co1 C3 C4 C9 127.0(6) . . . . ?
C2 C3 C4 Co1 59.6(4) . . . . ?
C8 C3 C4 Co1 -124.1(6) . . . . ?
C2 C1 C5 C4 3.7(6) . . . . ?
C6 C1 C5 C4 -177.3(5) . . . . ?
Co1 C1 C5 C4 62.1(4) . . . . ?
C2 C1 C5 C10 177.2(5) . . . . ?
C6 C1 C5 C10 -3.8(10) . . . . ?
Co1 C1 C5 C10 -124.4(6) . . . . ?
C2 C1 C5 Co1 -58.4(4) . . . . ?
C6 C1 C5 Co1 120.6(6) . . . . ?
C3 C4 C5 C1 -3.6(6) . . . . ?
C9 C4 C5 C1 172.0(5) . . . . ?
Co1 C4 C5 C1 -62.1(4) . . . . ?
C3 C4 C5 C10 -177.2(5) . . . . ?
C9 C4 C5 C10 -1.7(9) . . . . ?
Co1 C4 C5 C10 124.3(6) . . . . ?
C3 C4 C5 Co1 58.5(4) . . . . ?
C9 C4 C5 Co1 -126.0(6) . . . . ?
Co1 N2 C11 C12 -34.3(5) . . . . ?
C16 N1 C12 C13 2.9(8) . . . . ?
Co1 N1 C12 C13 -176.3(4) . . . . ?
C16 N1 C12 C11 -176.9(5) . . . . ?
Co1 N1 C12 C11 3.9(6) . . . . ?
N2 C11 C12 N1 20.6(7) . . . . ?
N2 C11 C12 C13 -159.2(5) . . . . ?
N1 C12 C13 C14 -1.2(8) . . . . ?
C11 C12 C13 C14 178.6(5) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C13 C14 C15 C16 1.7(9) . . . . ?
C12 N1 C16 C15 -2.3(9) . . . . ?
Co1 N1 C16 C15 176.8(4) . . . . ?
C14 C15 C16 N1 0.0(9) . . . . ?
C21 C17 C18 C19 -1.9(6) . . . . ?
C22 C17 C18 C19 173.2(5) . . . . ?
Co2 C17 C18 C19 -60.0(4) . . . . ?
C21 C17 C18 C23 -177.0(5) . . . . ?
C22 C17 C18 C23 -1.9(9) . . . . ?
Co2 C17 C18 C23 124.9(6) . . . . ?
C21 C17 C18 Co2 58.1(4) . . . . ?
C22 C17 C18 Co2 -126.8(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C23 C18 C19 C20 175.2(5) . . . . ?
Co2 C18 C19 C20 -60.7(4) . . . . ?
C17 C18 C19 C24 -174.7(5) . . . . ?
C23 C18 C19 C24 0.5(9) . . . . ?
Co2 C18 C19 C24 124.7(5) . . . . ?
C17 C18 C19 Co2 60.6(4) . . . . ?
C23 C18 C19 Co2 -124.1(5) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C24 C19 C20 C21 176.6(5) . . . . ?
Co2 C19 C20 C21 -58.4(4) . . . . ?
C18 C19 C20 C25 -178.2(5) . . . . ?
C24 C19 C20 C25 -3.6(9) . . . . ?
Co2 C19 C20 C25 121.4(5) . . . . ?
C18 C19 C20 Co2 60.4(4) . . . . ?
C24 C19 C20 Co2 -125.0(6) . . . . ?
C19 C20 C21 C17 -3.1(6) . . . . ?
C25 C20 C21 C17 177.1(5) . . . . ?
Co2 C20 C21 C17 -61.5(4) . . . . ?
C19 C20 C21 C26 -177.5(5) . . . . ?
C25 C20 C21 C26 2.7(9) . . . . ?
Co2 C20 C21 C26 124.1(6) . . . . ?
C19 C20 C21 Co2 58.4(4) . . . . ?
C25 C20 C21 Co2 -121.4(6) . . . . ?
C18 C17 C21 C20 3.1(6) . . . . ?
C22 C17 C21 C20 -172.0(5) . . . . ?
Co2 C17 C21 C20 61.4(4) . . . . ?
C18 C17 C21 C26 177.6(5) . . . . ?
C22 C17 C21 C26 2.5(9) . . . . ?
Co2 C17 C21 C26 -124.0(5) . . . . ?
C18 C17 C21 Co2 -58.4(4) . . . . ?
C22 C17 C21 Co2 126.6(6) . . . . ?
Co2 N4 C27 C28 34.6(5) . . . . ?
C32 N3 C28 C29 -3.1(8) . . . . ?
Co2 N3 C28 C29 176.6(4) . . . . ?
C32 N3 C28 C27 177.1(5) . . . . ?
Co2 N3 C28 C27 -3.2(6) . . . . ?
N4 C27 C28 N3 -21.3(6) . . . . ?
N4 C27 C28 C29 159.0(5) . . . . ?
N3 C28 C29 C30 1.1(8) . . . . ?
C27 C28 C29 C30 -179.2(5) . . . . ?
C28 C29 C30 C31 1.6(9) . . . . ?
C29 C30 C31 C32 -2.3(9) . . . . ?
C28 N3 C32 C31 2.4(8) . . . . ?
Co2 N3 C32 C31 -177.2(4) . . . . ?
C30 C31 C32 N3 0.3(9) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.197



####################################################################### 
# 
# 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_19sepa_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2297771'
loop_
_audit_author_name
_audit_author_address
'BASKER SUNDARARAJU'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_chemical_name_systematic        Complex-2
_chemical_formula_moiety         'C17 H25 Co I N2, I'
_chemical_formula_sum            'C17 H25 Co I2 N2'
_chemical_formula_weight         570.144
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
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 '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 1.01180 '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 0.00304 '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'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 '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 -11.52900 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.2020(7)
_cell_length_b                   9.8816(9)
_cell_length_c                   12.3164(11)
_cell_angle_alpha                89.106(2)
_cell_angle_beta                 83.431(2)
_cell_angle_gamma                76.170(2)
_cell_volume                     962.86(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.390
_cell_measurement_theta_min      2.228
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1915 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       needle
_exptl_crystal_F_000             547.299
_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
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15272
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9958
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.57
_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 0.9983
_diffrn_measured_fraction_theta_max 0.9958
_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           'Mo K\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         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4352
_reflns_number_total             4792
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       '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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.8570
_refine_diff_density_min         -1.1378
_refine_diff_density_rms         0.1521
_refine_ls_d_res_high            0.7474
_refine_ls_d_res_low             7.9123
_refine_ls_goodness_of_fit_ref   0.7766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      0.7766
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1000
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     dual
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 0.67243(2) 0.15083(2) 0.388312(15) 0.01895(8) Uani 1.000000 .
Co1 Co 0.41586(5) 0.21014(4) 0.27260(3) 0.01369(10) Uani 1.000000 .
N1 N 0.2748(3) 0.2949(3) 0.40723(19) 0.0171(5) Uani 1.000000 .
N2 N 0.4335(3) 0.4075(3) 0.24668(19) 0.0179(5) Uani 1.000000 .
C1 C 0.5308(4) 0.0838(3) 0.1384(2) 0.0168(6) Uani 1.000000 .
C2 C 0.3918(4) 0.1856(3) 0.1074(2) 0.0183(6) Uani 1.000000 .
C3 C 0.2410(4) 0.1739(3) 0.1753(2) 0.0163(5) Uani 1.000000 .
C4 C 0.2877(4) 0.0548(3) 0.2426(2) 0.0173(5) Uani 1.000000 .
C5 C 0.4646(4) -0.0005(3) 0.2220(2) 0.0180(6) Uani 1.000000 .
C6 C 0.7121(4) 0.0558(3) 0.0870(2) 0.0223(6) Uani 1.000000 .
C7 C 0.3910(4) 0.2861(3) 0.0143(2) 0.0199(6) Uani 1.000000 .
C8 C 0.0672(4) 0.2595(3) 0.1675(3) 0.0222(6) Uani 1.000000 .
C9 C 0.1695(4) -0.0150(3) 0.3109(2) 0.0225(6) Uani 1.000000 .
C10 C 0.5607(4) -0.1313(3) 0.2702(3) 0.0223(6) Uani 1.000000 .
C11 C 0.1892(4) 0.2285(3) 0.4829(2) 0.0197(6) Uani 1.000000 .
C12 C 0.1125(4) 0.2879(3) 0.5815(2) 0.0221(6) Uani 1.000000 .
C13 C 0.1235(4) 0.4224(3) 0.6060(2) 0.0223(6) Uani 1.000000 .
C14 C 0.2098(4) 0.4914(3) 0.5298(2) 0.0212(6) Uani 1.000000 .
C15 C 0.2852(4) 0.4246(3) 0.4314(2) 0.0183(6) Uani 1.000000 .
C16 C 0.3954(4) 0.4874(3) 0.3513(2) 0.0191(6) Uani 1.000000 .
C17 C 0.5908(4) 0.4341(3) 0.1878(3) 0.0226(6) Uani 1.000000 .
I2 I 0.12564(2) 0.66903(2) 0.127292(15) 0.02114(9) Uani 1.000000 .
H11 H 0.1822(4) 0.1385(3) 0.4672(2) 0.0236(7) Uiso 1.000000 R
H14 H 0.2175(4) 0.5817(3) 0.5440(2) 0.0254(7) Uiso 1.000000 R
H13 H 0.0736(4) 0.4649(3) 0.6725(2) 0.0267(7) Uiso 1.000000 R
H12 H 0.0544(4) 0.2392(3) 0.6311(2) 0.0265(7) Uiso 1.000000 R
H6a H 0.7336(9) 0.1396(7) 0.0544(17) 0.0334(9) Uiso 1.000000 GR
H6b H 0.7863(4) 0.026(2) 0.1421(4) 0.0334(9) Uiso 1.000000 GR
H6c H 0.7315(9) -0.0156(18) 0.0319(14) 0.0334(9) Uiso 1.000000 GR
H7a H 0.341(3) 0.3792(4) 0.0412(4) 0.0298(9) Uiso 1.000000 GR
H7b H 0.5049(4) 0.2801(18) -0.0177(12) 0.0298(9) Uiso 1.000000 GR
H7c H 0.326(2) 0.2631(15) -0.0399(9) 0.0298(9) Uiso 1.000000 GR
H8a H 0.0001(9) 0.261(2) 0.2368(6) 0.0333(9) Uiso 1.000000 GR
H8b H 0.0720(5) 0.3529(7) 0.1477(19) 0.0333(9) Uiso 1.000000 GR
H8c H 0.0172(12) 0.2200(14) 0.1128(14) 0.0333(9) Uiso 1.000000 GR
H9a H 0.2240(12) -0.061(2) 0.3711(12) 0.0337(9) Uiso 1.000000 GR
H9b H 0.0695(14) 0.0534(5) 0.3383(17) 0.0337(9) Uiso 1.000000 GR
H9c H 0.139(3) -0.0828(19) 0.2672(6) 0.0337(9) Uiso 1.000000 GR
H10a H 0.6796(4) -0.1421(14) 0.2493(17) 0.0335(9) Uiso 1.000000 GR
H10b H 0.538(3) -0.1260(11) 0.3484(3) 0.0335(9) Uiso 1.000000 GR
H10c H 0.526(2) -0.2099(4) 0.2438(16) 0.0335(9) Uiso 1.000000 GR
H16a H 0.4999(4) 0.4871(3) 0.3811(2) 0.0230(7) Uiso 1.000000 R
H16b H 0.3390(4) 0.5833(3) 0.3383(2) 0.0230(7) Uiso 1.000000 R
H17a H 0.6853(6) 0.390(2) 0.2257(11) 0.0339(9) Uiso 1.000000 GR
H17b H 0.6069(17) 0.396(2) 0.1149(7) 0.0339(9) Uiso 1.000000 GR
H17c H 0.5820(13) 0.5327(3) 0.1847(18) 0.0339(9) Uiso 1.000000 GR
H2 H 0.3493(3) 0.4466(3) 0.20565(19) 0.0215(6) Uiso 1.000000 R


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 2.6218(5) . ?
Co1 N1 1.983(2) . ?
Co1 N2 2.008(2) . ?
Co1 C1 2.080(3) . ?
Co1 C2 2.090(3) . ?
Co1 C3 2.067(3) . ?
Co1 C4 2.115(3) . ?
Co1 C5 2.113(3) . ?
N1 C11 1.357(3) . ?
N1 C15 1.345(4) . ?
N2 C16 1.484(3) . ?
N2 C17 1.484(3) . ?
C1 C2 1.413(4) . ?
C1 C5 1.453(4) . ?
C1 C6 1.510(4) . ?
C2 C3 1.439(4) . ?
C2 C7 1.504(4) . ?
C3 C4 1.430(4) . ?
C3 C8 1.487(4) . ?
C4 C5 1.418(4) . ?
C4 C9 1.497(4) . ?
C5 C10 1.497(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.489(4) . ?

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 87.41(7) . . ?
N2 Co1 I1 93.69(7) . . ?
N2 Co1 N1 82.17(10) . . ?
C1 Co1 I1 96.93(8) . . ?
C1 Co1 N1 165.93(10) . . ?
C1 Co1 N2 110.77(10) . . ?
C2 Co1 I1 133.57(8) . . ?
C2 Co1 N1 138.88(11) . . ?
C2 Co1 N2 90.54(10) . . ?
C2 Co1 C1 39.62(11) . . ?
C3 Co1 I1 157.71(8) . . ?
C3 Co1 N1 103.47(11) . . ?
C3 Co1 N2 106.90(11) . . ?
C3 Co1 C1 68.17(11) . . ?
C3 Co1 C2 40.49(10) . . ?
C4 Co1 I1 119.79(8) . . ?
C4 Co1 N1 99.09(10) . . ?
C4 Co1 N2 146.50(11) . . ?
C4 Co1 C1 67.13(11) . . ?
C4 Co1 C2 66.42(10) . . ?
C4 Co1 C3 39.96(11) . . ?
C5 Co1 I1 90.57(8) . . ?
C5 Co1 N1 126.40(10) . . ?
C5 Co1 N2 151.31(10) . . ?
C5 Co1 C1 40.54(10) . . ?
C5 Co1 C2 66.55(11) . . ?
C5 Co1 C3 67.27(12) . . ?
C5 Co1 C4 39.17(12) . . ?
C11 N1 Co1 126.2(2) . . ?
C15 N1 Co1 115.41(19) . . ?
C15 N1 C11 117.8(2) . . ?
C16 N2 Co1 110.24(17) . . ?
C17 N2 Co1 119.30(19) . . ?
C17 N2 C16 108.4(2) . . ?
C2 C1 Co1 70.59(16) . . ?
C5 C1 Co1 70.97(15) . . ?
C5 C1 C2 107.1(2) . . ?
C6 C1 Co1 128.5(2) . . ?
C6 C1 C2 127.2(2) . . ?
C6 C1 C5 125.4(3) . . ?
C1 C2 Co1 69.79(16) . . ?
C3 C2 Co1 68.89(15) . . ?
C3 C2 C1 109.1(2) . . ?
C7 C2 Co1 130.6(2) . . ?
C7 C2 C1 127.6(2) . . ?
C7 C2 C3 123.1(3) . . ?
C2 C3 Co1 70.63(16) . . ?
C4 C3 Co1 71.84(16) . . ?
C4 C3 C2 106.8(3) . . ?
C8 C3 Co1 127.8(2) . . ?
C8 C3 C2 126.2(3) . . ?
C8 C3 C4 126.6(2) . . ?
C3 C4 Co1 68.20(16) . . ?
C5 C4 Co1 70.34(16) . . ?
C5 C4 C3 108.8(2) . . ?
C9 C4 Co1 134.5(2) . . ?
C9 C4 C3 126.4(3) . . ?
C9 C4 C5 124.2(3) . . ?
C1 C5 Co1 68.49(16) . . ?
C4 C5 Co1 70.48(17) . . ?
C4 C5 C1 107.8(3) . . ?
C10 C5 Co1 131.2(2) . . ?
C10 C5 C1 126.6(3) . . ?
C10 C5 C4 125.3(3) . . ?
C12 C11 N1 123.2(3) . . ?
C13 C12 C11 118.8(3) . . ?
C14 C13 C12 118.7(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 N1 122.0(3) . . ?
C16 C15 N1 115.8(3) . . ?
C16 C15 C14 121.9(3) . . ?
C15 C16 N2 110.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C11 C12 170.9(3) . . . . ?
Co1 N1 C15 C14 -172.1(2) . . . . ?
Co1 N1 C15 C16 2.4(2) . . . . ?
Co1 N2 C16 C15 -25.3(2) . . . . ?
Co1 C1 C2 C3 -57.72(17) . . . . ?
Co1 C1 C2 C7 126.29(17) . . . . ?
Co1 C1 C5 C4 59.76(18) . . . . ?
Co1 C1 C5 C10 -126.12(17) . . . . ?
Co1 C2 C1 C5 61.93(17) . . . . ?
Co1 C2 C1 C6 -124.14(17) . . . . ?
Co1 C2 C3 C4 -63.14(17) . . . . ?
Co1 C2 C3 C8 123.26(18) . . . . ?
Co1 C3 C2 C1 58.27(18) . . . . ?
Co1 C3 C2 C7 -125.52(16) . . . . ?
Co1 C3 C4 C5 -58.72(17) . . . . ?
Co1 C3 C4 C9 130.06(17) . . . . ?
Co1 C4 C3 C2 62.34(17) . . . . ?
Co1 C4 C3 C8 -124.10(18) . . . . ?
Co1 C4 C5 C1 -58.51(17) . . . . ?
Co1 C4 C5 C10 127.27(17) . . . . ?
Co1 C5 C1 C2 -61.68(18) . . . . ?
Co1 C5 C1 C6 124.26(17) . . . . ?
Co1 C5 C4 C3 57.42(17) . . . . ?
Co1 C5 C4 C9 -131.13(16) . . . . ?
N1 C11 C12 C13 -0.4(4) . . . . ?
N1 C15 C14 C13 0.9(3) . . . . ?
N1 C15 C16 N2 15.5(3) . . . . ?
N2 C16 C15 C14 -170.0(2) . . . . ?
C1 C2 C3 C4 -4.9(3) . . . . ?
C1 C2 C3 C8 -178.5(2) . . . . ?
C1 C5 C4 C3 -1.1(3) . . . . ?
C1 C5 C4 C9 170.4(2) . . . . ?
C2 C3 C4 C5 3.6(3) . . . . ?
C2 C3 C4 C9 -167.6(2) . . . . ?
C3 C4 C5 C10 -175.3(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 -173.3(3) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id Complex-2
_olex2_submission_special_instructions 'No special instructions were received'
