# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2020491'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cl2 Co Fe N6 O0.09'
_chemical_formula_weight         607.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.1248(2)
_cell_length_b                   13.1248(2)
_cell_length_c                   14.3338(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2469.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    3793
_cell_measurement_theta_min      3.0979
_cell_measurement_theta_max      31.5362

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1239
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_min  0.88554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9188
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         29.05
_reflns_number_total             3260
_reflns_number_gt                3056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+0.4630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(12)
_refine_ls_number_reflns         3260
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.354086(19) 0.354086(19) 0.0000 0.01132(8) Uani 1 2 d S . .
Fe1 Fe 0.69157(2) 0.69157(2) 0.0000 0.01085(9) Uani 1 2 d S . .
Cl1 Cl 0.33023(3) 0.35233(3) -0.16902(3) 0.01632(10) Uani 1 1 d . . .
N1 N 0.19198(12) 0.38190(12) -0.00035(11) 0.0132(3) Uani 1 1 d . . .
N2 N 0.34197(12) 0.52099(12) 0.01247(10) 0.0119(3) Uani 1 1 d . . .
N3 N 0.41568(12) 0.59575(13) 0.03239(11) 0.0135(3) Uani 1 1 d . . .
C7 C 0.06568(15) 0.51546(15) -0.00150(14) 0.0158(4) Uani 1 1 d . . .
H7A H 0.0504 0.5844 0.0039 0.019 Uiso 1 1 calc R . .
C12 C 0.46500(14) 0.63218(15) -0.03770(13) 0.0124(4) Uani 1 1 d . . .
C1 C 0.65903(15) 0.84156(15) -0.02941(15) 0.0170(4) Uani 1 1 d . . .
H1A H 0.7064 0.8915 -0.0560 0.020 Uiso 1 1 calc R . .
C9 C 0.01440(15) 0.34241(16) -0.02236(13) 0.0166(4) Uani 1 1 d . . .
H9A H -0.0355 0.2933 -0.0323 0.020 Uiso 1 1 calc R . .
C4 C 0.53866(14) 0.71334(14) -0.01543(13) 0.0127(4) Uani 1 1 d . . .
C13 C 0.45052(17) 0.60198(16) -0.13788(13) 0.0168(4) Uani 1 1 d . . .
H13A H 0.4234 0.5341 -0.1408 0.025 Uiso 1 1 calc R . .
H13B H 0.5149 0.6041 -0.1696 0.025 Uiso 1 1 calc R . .
H13C H 0.4040 0.6484 -0.1673 0.025 Uiso 1 1 calc R . .
C6 C 0.16604(14) 0.48181(14) 0.00432(12) 0.0129(4) Uani 1 1 d . . .
C10 C 0.11615(15) 0.31478(16) -0.01410(14) 0.0172(4) Uani 1 1 d . . .
H10A H 0.1327 0.2460 -0.0183 0.021 Uiso 1 1 calc R . .
C11 C 0.24977(15) 0.55370(15) 0.01595(12) 0.0144(4) Uani 1 1 d . . .
H11A H 0.2366 0.6225 0.0258 0.017 Uiso 1 1 calc R . .
C8 C -0.01129(15) 0.44448(16) -0.01546(13) 0.0168(4) Uani 1 1 d . . .
H8A H -0.0789 0.4651 -0.0201 0.020 Uiso 1 1 calc R . .
C2 C 0.64453(16) 0.82149(15) 0.06701(14) 0.0167(4) Uani 1 1 d . . .
H2A H 0.6803 0.8553 0.1184 0.020 Uiso 1 1 calc R . .
C3 C 0.57098(15) 0.74286(15) 0.07639(13) 0.0145(4) Uani 1 1 d . . .
H3B H 0.5466 0.7137 0.1353 0.017 Uiso 1 1 calc R . .
C5 C 0.59470(15) 0.77457(15) -0.08086(14) 0.0155(4) Uani 1 1 d . . .
H5A H 0.5893 0.7711 -0.1490 0.019 Uiso 1 1 calc R . .
O1 O 0.0809(12) 0.0809(12) 0.0000 0.039(10) Uani 0.092(9) 2 d SP . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1586(16) 7 ?
Co1 N1 2.1587(16) . ?
Co1 N2 2.2035(16) 7 ?
Co1 N2 2.2036(16) . ?
Co1 Cl1 2.4429(4) . ?
Co1 Cl1 2.4430(4) 7 ?
Fe1 C5 2.0362(19) . ?
Fe1 C5 2.0363(19) 7 ?
Fe1 C4 2.0392(19) . ?
Fe1 C4 2.0392(19) 7 ?
Fe1 C3 2.0388(19) 7 ?
Fe1 C3 2.0388(19) . ?
Fe1 C2 2.0522(19) . ?
Fe1 C2 2.0522(19) 7 ?
Fe1 C1 2.0580(19) 7 ?
Fe1 C1 2.0580(19) . ?
N1 C10 1.344(3) . ?
N1 C6 1.356(2) . ?
N2 C11 1.285(2) . ?
N2 N3 1.407(2) . ?
N3 C12 1.287(2) . ?
C7 C8 1.389(3) . ?
C7 C6 1.392(3) . ?
C12 C4 1.473(3) . ?
C12 C13 1.502(2) . ?
C1 C2 1.420(3) . ?
C1 C5 1.425(3) . ?
C9 C8 1.385(3) . ?
C9 C10 1.389(3) . ?
C4 C3 1.436(3) . ?
C4 C5 1.438(3) . ?
C6 C11 1.458(3) . ?
C2 C3 1.420(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 109.47(8) 7 . ?
N1 Co1 N2 76.17(6) 7 7 ?
N1 Co1 N2 172.65(6) . 7 ?
N1 Co1 N2 172.65(6) 7 . ?
N1 Co1 N2 76.17(6) . . ?
N2 Co1 N2 98.63(8) 7 . ?
N1 Co1 Cl1 90.84(4) 7 . ?
N1 Co1 Cl1 82.70(4) . . ?
N2 Co1 Cl1 92.65(4) 7 . ?
N2 Co1 Cl1 94.62(4) . . ?
N1 Co1 Cl1 82.70(4) 7 7 ?
N1 Co1 Cl1 90.84(4) . 7 ?
N2 Co1 Cl1 94.62(4) 7 7 ?
N2 Co1 Cl1 92.65(4) . 7 ?
Cl1 Co1 Cl1 168.83(3) . 7 ?
C5 Fe1 C5 172.75(12) . 7 ?
C5 Fe1 C4 41.31(8) . . ?
C5 Fe1 C4 132.51(8) 7 . ?
C5 Fe1 C4 132.51(8) . 7 ?
C5 Fe1 C4 41.31(8) 7 7 ?
C4 Fe1 C4 106.71(11) . 7 ?
C5 Fe1 C3 108.40(8) . 7 ?
C5 Fe1 C3 69.17(8) 7 7 ?
C4 Fe1 C3 112.05(8) . 7 ?
C4 Fe1 C3 41.24(7) 7 7 ?
C5 Fe1 C3 69.17(8) . . ?
C5 Fe1 C3 108.40(8) 7 . ?
C4 Fe1 C3 41.24(7) . . ?
C4 Fe1 C3 112.05(8) 7 . ?
C3 Fe1 C3 143.22(11) 7 . ?
C5 Fe1 C2 68.53(8) . . ?
C5 Fe1 C2 114.42(8) 7 . ?
C4 Fe1 C2 68.79(8) . . ?
C4 Fe1 C2 144.01(8) 7 . ?
C3 Fe1 C2 174.68(8) 7 . ?
C3 Fe1 C2 40.60(8) . . ?
C5 Fe1 C2 114.41(8) . 7 ?
C5 Fe1 C2 68.53(8) 7 7 ?
C4 Fe1 C2 144.01(8) . 7 ?
C4 Fe1 C2 68.79(8) 7 7 ?
C3 Fe1 C2 40.61(8) 7 7 ?
C3 Fe1 C2 174.68(8) . 7 ?
C2 Fe1 C2 135.97(12) . 7 ?
C5 Fe1 C1 145.57(8) . 7 ?
C5 Fe1 C1 40.72(8) 7 7 ?
C4 Fe1 C1 173.07(8) . 7 ?
C4 Fe1 C1 68.87(8) 7 7 ?
C3 Fe1 C1 68.48(8) 7 7 ?
C3 Fe1 C1 134.51(8) . 7 ?
C2 Fe1 C1 111.37(8) . 7 ?
C2 Fe1 C1 40.42(8) 7 7 ?
C5 Fe1 C1 40.72(8) . . ?
C5 Fe1 C1 145.57(8) 7 . ?
C4 Fe1 C1 68.87(8) . . ?
C4 Fe1 C1 173.07(8) 7 . ?
C3 Fe1 C1 134.51(8) 7 . ?
C3 Fe1 C1 68.48(8) . . ?
C2 Fe1 C1 40.42(8) . . ?
C2 Fe1 C1 111.36(8) 7 . ?
C1 Fe1 C1 116.04(11) 7 . ?
C10 N1 C6 117.07(17) . . ?
C10 N1 Co1 128.28(13) . . ?
C6 N1 Co1 114.25(12) . . ?
C11 N2 N3 113.99(16) . . ?
C11 N2 Co1 113.78(13) . . ?
N3 N2 Co1 131.30(11) . . ?
C12 N3 N2 116.51(16) . . ?
C8 C7 C6 118.96(19) . . ?
N3 C12 C4 115.42(17) . . ?
N3 C12 C13 125.78(18) . . ?
C4 C12 C13 118.75(17) . . ?
C2 C1 C5 108.05(18) . . ?
C2 C1 Fe1 69.57(11) . . ?
C5 C1 Fe1 68.82(11) . . ?
C8 C9 C10 118.72(19) . . ?
C3 C4 C5 107.21(17) . . ?
C3 C4 C12 125.97(17) . . ?
C5 C4 C12 126.76(17) . . ?
C3 C4 Fe1 69.37(11) . . ?
C5 C4 Fe1 69.24(11) . . ?
C12 C4 Fe1 124.61(13) . . ?
N1 C6 C7 122.78(17) . . ?
N1 C6 C11 116.23(16) . . ?
C7 C6 C11 120.99(17) . . ?
N1 C10 C9 123.61(19) . . ?
N2 C11 C6 119.28(17) . . ?
C9 C8 C7 118.83(19) . . ?
C1 C2 C3 108.56(18) . . ?
C1 C2 Fe1 70.01(11) . . ?
C3 C2 Fe1 69.19(11) . . ?
C2 C3 C4 108.07(17) . . ?
C2 C3 Fe1 70.20(11) . . ?
C4 C3 Fe1 69.40(10) . . ?
C1 C5 C4 108.10(17) . . ?
C1 C5 Fe1 70.46(11) . . ?
C4 C5 Fe1 69.46(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059
