# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_i41amd_80
_database_code_depnum_ccdc_archive 'CCDC 1912377'
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C208 H240 Co16 N96), Cl'
_chemical_formula_sum            'C13 H15 Cl Co N6'
_chemical_formula_weight         349.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   23.354(3)
_cell_length_b                   23.354(3)
_cell_length_c                   13.117(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7154(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.781
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       oval
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1524
_reflns_number_total             1927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²+14.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26891(2) 0.51891(2) 0.375000 0.0530(4) Uani 1 2 d S T P . .
N3 N 0.17702(15) 0.53518(17) 0.2353(3) 0.0648(10) Uani 1 1 d . . . . .
N2 N 0.19222(15) 0.54388(16) 0.3317(3) 0.0590(9) Uani 1 1 d . . . . .
N1 N 0.04616(16) 0.5878(2) 0.3366(3) 0.0735(12) Uani 1 1 d . . . . .
C5 C 0.10235(18) 0.5684(2) 0.3172(4) 0.0696(13) Uani 1 1 d . . . . .
C2 C 0.14688(19) 0.5656(2) 0.3837(3) 0.0639(12) Uani 1 1 d . . . . .
C3 C 0.12147(18) 0.5489(2) 0.2240(4) 0.0708(13) Uani 1 1 d . . . . .
C1 C 0.1481(2) 0.5818(3) 0.4934(4) 0.0880(17) Uani 1 1 d . . . . .
H1A H 0.169118 0.553519 0.531076 0.132 Uiso 1 1 calc GR . . . .
H1B H 0.109603 0.583811 0.518960 0.132 Uiso 1 1 calc GR . . . .
H1C H 0.166227 0.618401 0.500864 0.132 Uiso 1 1 calc GR . . . .
C7 C 0.000000 0.5545(4) 0.3200(6) 0.083(2) Uani 1 2 d S T P . .
H7 H 0.000001 0.516181 0.300851 0.099 Uiso 1 2 calc RS T P . .
C6 C 0.0292(2) 0.6413(3) 0.3666(4) 0.0832(15) Uani 1 1 d . . . . .
H6 H 0.052910 0.671824 0.383723 0.100 Uiso 1 1 calc R . . . .
C4 C 0.0895(2) 0.5412(4) 0.1262(4) 0.096(2) Uani 1 1 d . . . . .
H4A H 0.068998 0.575622 0.110371 0.144 Uiso 1 1 calc GR . . . .
H4B H 0.063021 0.509988 0.133062 0.144 Uiso 1 1 calc GR . . . .
H4C H 0.116132 0.532859 0.072368 0.144 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1381(5) 0.750000 0.3849(10) 0.449(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.958(4) 12_454 ?
Co1 N3 1.958(4) 5 ?
Co1 N2 1.967(4) 15_445 ?
Co1 N2 1.967(4) . ?
N3 Co1 1.958(4) 11_544 ?
N3 N2 1.329(5) . ?
N3 C3 1.345(6) . ?
N2 C2 1.358(6) . ?
N1 C5 1.412(6) . ?
N1 C7 1.347(7) . ?
N1 C6 1.368(7) . ?
C5 C2 1.359(6) . ?
C5 C3 1.379(6) . ?
C2 C1 1.488(7) . ?
C3 C4 1.495(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 N1 1.347(7) 22 ?
C7 H7 0.9300 . ?
C6 C6 1.363(10) 22 ?
C6 H6 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
N3 Co1 N3 107.2(3) 12_454 5 ?
N3 Co1 N2 101.48(16) 12_454 . ?
N3 Co1 N2 108.43(15) 12_454 15_445 ?
N3 Co1 N2 101.48(16) 5 15_445 ?
N3 Co1 N2 108.43(15) 5 . ?
N2 Co1 N2 128.5(2) 15_445 . ?
N2 N3 Co1 124.1(3) . 11_544 ?
N2 N3 C3 109.0(4) . . ?
C3 N3 Co1 126.0(3) . 11_544 ?
N3 N2 Co1 118.2(3) . . ?
N3 N2 C2 109.1(4) . . ?
C2 N2 Co1 132.5(3) . . ?
C7 N1 C5 121.9(5) . . ?
C7 N1 C6 110.0(5) . . ?
C6 N1 C5 128.0(4) . . ?
C2 C5 N1 127.7(4) . . ?
C2 C5 C3 107.8(4) . . ?
C3 C5 N1 124.6(4) . . ?
N2 C2 C5 107.0(4) . . ?
N2 C2 C1 124.5(4) . . ?
C5 C2 C1 128.5(4) . . ?
N3 C3 C5 107.1(4) . . ?
N3 C3 C4 123.1(4) . . ?
C5 C3 C4 129.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C7 N1 106.3(7) . 22 ?
N1 C7 H7 126.8 . . ?
N1 C7 H7 126.8 22 . ?
N1 C6 H6 126.6 . . ?
C6 C6 N1 106.8(3) 22 . ?
C6 C6 H6 126.6 22 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
