# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_da820_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005075'
loop_
_audit_author_name
_audit_author_address
'Dimitrios Alexandropoulos'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cl4 Co2 N4, C20 H30 Co'
_chemical_formula_sum            'C38 H42 Cl4 Co3 N4'
_chemical_formula_weight         873.34
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3704(4)
_cell_length_b                   15.8172(5)
_cell_length_c                   18.5339(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                90
_cell_volume                     3826.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.69
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.889
_exptl_absorpt_correction_T_max  0.3757
_exptl_absorpt_correction_T_min  0.0939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.2499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.734
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6362
_reflns_number_total             7068
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3(Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+15.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1207
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59090(4) 0.23854(4) 0.32945(3) 0.01746(15) Uani 1 1 d . . . . .
Co2 Co 0.73370(4) 0.60856(4) 0.49266(3) 0.01995(15) Uani 1 1 d . . . . .
Cl1 Cl 0.66517(9) 0.16572(6) 0.25283(6) 0.0335(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54445(7) 0.15166(6) 0.41170(5) 0.0253(2) Uani 1 1 d . . . . .
Cl3 Cl 0.80820(7) 0.70973(6) 0.43839(6) 0.0300(2) Uani 1 1 d . . . . .
Cl4 Cl 0.77740(8) 0.60275(7) 0.61624(6) 0.0361(3) Uani 1 1 d . . . . .
N1 N 0.6563(2) 0.34700(19) 0.36439(17) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.7075(2) 0.49657(19) 0.44700(17) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.4768(2) 0.3182(2) 0.27943(17) 0.0218(7) Uani 1 1 d . . . . .
N4 N 0.5799(2) 0.6172(2) 0.45566(17) 0.0205(7) Uani 1 1 d . . . . .
C1 C 0.7789(3) 0.4317(2) 0.4503(2) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.8758(3) 0.4400(2) 0.4967(2) 0.0225(8) Uani 1 1 d . . . . .
H2 H 0.8931 0.4901 0.5248 0.027 Uiso 1 1 calc R . . . .
C3 C 0.9465(3) 0.3755(3) 0.5018(2) 0.0229(8) Uani 1 1 d . . . . .
H3 H 1.0121 0.3811 0.5337 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9213(3) 0.3017(3) 0.4598(2) 0.0239(8) Uani 1 1 d . . . . .
H4 H 0.9707 0.2580 0.4624 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8257(3) 0.2919(2) 0.4149(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.8089 0.2413 0.3872 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7525(3) 0.3572(2) 0.4100(2) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.5894(3) 0.4131(2) 0.35898(19) 0.0160(7) Uani 1 1 d . . . . .
C8 C 0.6115(3) 0.4837(2) 0.4048(2) 0.0169(7) Uani 1 1 d . . . . .
C9 C 0.4977(3) 0.4003(2) 0.2985(2) 0.0178(7) Uani 1 1 d . . . . .
C10 C 0.4418(3) 0.4655(2) 0.25782(19) 0.0185(7) Uani 1 1 d . . . . .
H10 H 0.4591 0.5228 0.2699 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3612(3) 0.4463(3) 0.2000(2) 0.0228(8) Uani 1 1 d . . . . .
H11 H 0.3225 0.4902 0.1721 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3372(3) 0.3623(3) 0.1829(2) 0.0267(9) Uani 1 1 d . . . . .
H12 H 0.2804 0.3476 0.1445 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3984(3) 0.3001(3) 0.2235(2) 0.0239(8) Uani 1 1 d . . . . .
H13 H 0.3839 0.2425 0.2109 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5362(3) 0.5475(2) 0.41926(19) 0.0168(7) Uani 1 1 d . . . . .
C15 C 0.4309(3) 0.5357(3) 0.4060(2) 0.0196(8) Uani 1 1 d . . . . .
H15 H 0.4007 0.4856 0.3825 0.023 Uiso 1 1 calc R . . . .
C16 C 0.3706(3) 0.5978(3) 0.4274(2) 0.0232(8) Uani 1 1 d . . . . .
H16 H 0.2982 0.5916 0.4172 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4158(3) 0.6688(3) 0.4637(2) 0.0257(9) Uani 1 1 d . . . . .
H17 H 0.3752 0.7120 0.4787 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5208(3) 0.6760(3) 0.4775(2) 0.0245(8) Uani 1 1 d . . . . .
H18 H 0.5524 0.7241 0.5035 0.029 Uiso 1 1 calc R . . . .
Co3 Co 0.84713(4) 0.48351(4) 0.15390(3) 0.01706(15) Uani 1 1 d . . . . .
C19 C 0.9683(3) 0.5552(3) 0.1388(2) 0.0274(9) Uani 1 1 d . . . . .
C20 C 0.9599(3) 0.4795(3) 0.0951(2) 0.0241(8) Uani 1 1 d . . . . .
C21 C 0.8607(3) 0.4799(3) 0.0462(2) 0.0239(8) Uani 1 1 d . . . . .
C22 C 0.8083(3) 0.5546(3) 0.0599(2) 0.0268(9) Uani 1 1 d . . . . .
C23 C 0.8731(3) 0.6010(3) 0.1164(2) 0.0277(9) Uani 1 1 d . . . . .
C24 C 1.0593(4) 0.5829(4) 0.1954(3) 0.0420(12) Uani 1 1 d . . . . .
H24A H 1.0369 0.6189 0.2320 0.063 Uiso 1 1 calc GR . . . .
H24B H 1.1058 0.6148 0.1714 0.063 Uiso 1 1 calc GR . . . .
H24C H 1.0949 0.5332 0.2201 0.063 Uiso 1 1 calc GR . . . .
C25 C 1.0403(3) 0.4131(3) 0.0984(3) 0.0346(10) Uani 1 1 d . . . . .
H25A H 1.0890 0.4161 0.1462 0.052 Uiso 1 1 calc GR . . . .
H25B H 1.0767 0.4225 0.0585 0.052 Uiso 1 1 calc GR . . . .
H25C H 1.0080 0.3572 0.0926 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.8223(4) 0.4151(3) -0.0117(2) 0.0347(10) Uani 1 1 d . . . . .
H26A H 0.8503 0.3596 0.0055 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.8441 0.4301 -0.0573 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.7473 0.4131 -0.0214 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.7023(4) 0.5812(3) 0.0191(3) 0.0418(12) Uani 1 1 d . . . . .
H27A H 0.6679 0.5333 -0.0094 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.7080 0.6280 -0.0145 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.6624 0.5997 0.0548 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.8484(4) 0.6857(3) 0.1445(3) 0.0430(12) Uani 1 1 d . . . . .
H28A H 0.7744 0.6898 0.1412 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.8699 0.7303 0.1145 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.8847 0.6923 0.1961 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.8532(3) 0.4743(3) 0.2644(2) 0.0263(9) Uani 1 1 d . . . . .
C30 C 0.8795(3) 0.3953(3) 0.2363(2) 0.0281(9) Uani 1 1 d . . . . .
C31 C 0.7968(3) 0.3681(3) 0.1798(2) 0.0273(9) Uani 1 1 d . . . . .
C32 C 0.7163(3) 0.4295(3) 0.1739(2) 0.0237(8) Uani 1 1 d . . . . .
C33 C 0.7511(3) 0.4956(3) 0.2261(2) 0.0219(8) Uani 1 1 d . . . . .
C34 C 0.9190(4) 0.5236(4) 0.3251(2) 0.0423(13) Uani 1 1 d . . . . .
H34A H 0.9912 0.5149 0.3240 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.9069 0.5045 0.3728 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.9023 0.5838 0.3186 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.9765(4) 0.3462(4) 0.2630(3) 0.0467(13) Uani 1 1 d . . . . .
H35A H 0.9945 0.3162 0.2214 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.9664 0.3053 0.3005 0.070 Uiso 1 1 calc GR . . . .
H35C H 1.0320 0.3851 0.2847 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.7915(4) 0.2887(3) 0.1353(3) 0.0454(13) Uani 1 1 d . . . . .
H36A H 0.7477 0.2981 0.0862 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.7628 0.2431 0.1603 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.8605 0.2730 0.1302 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.6131(3) 0.4226(4) 0.1233(2) 0.0384(12) Uani 1 1 d . . . . .
H37A H 0.5802 0.4783 0.1176 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.5706 0.3830 0.1443 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.6206 0.4020 0.0749 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.6925(4) 0.5717(3) 0.2401(3) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.7398 0.6191 0.2545 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.6570 0.5596 0.2800 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.6422 0.5864 0.1951 0.050 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2229(12) . ?
Co1 Cl2 2.2380(11) . ?
Co1 N1 1.970(3) . ?
Co1 N3 2.040(3) . ?
Co2 Cl3 2.2360(12) . ?
Co2 Cl4 2.2394(12) . ?
Co2 N2 1.962(3) . ?
Co2 N4 2.026(3) . ?
N1 C6 1.387(5) . ?
N1 C7 1.366(5) . ?
N2 C1 1.393(5) . ?
N2 C8 1.366(5) . ?
N3 C9 1.360(5) . ?
N3 C13 1.336(5) . ?
N4 C14 1.357(5) . ?
N4 C18 1.339(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C7 C8 1.395(5) . ?
C7 C9 1.484(5) . ?
C8 C14 1.491(5) . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
Co3 C19 2.047(4) . ?
Co3 C20 2.045(4) . ?
Co3 C21 2.044(4) . ?
Co3 C22 2.044(4) . ?
Co3 C23 2.040(4) . ?
Co3 C29 2.037(4) . ?
Co3 C30 2.045(4) . ?
Co3 C31 2.039(4) . ?
Co3 C32 2.052(4) . ?
Co3 C33 2.054(4) . ?
C19 C20 1.436(6) . ?
C19 C23 1.445(6) . ?
C19 C24 1.489(6) . ?
C20 C21 1.436(6) . ?
C20 C25 1.494(6) . ?
C21 C22 1.425(6) . ?
C21 C26 1.492(6) . ?
C22 C23 1.412(6) . ?
C22 C27 1.514(6) . ?
C23 C28 1.500(6) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.427(6) . ?
C29 C33 1.435(6) . ?
C29 C34 1.491(6) . ?
C30 C31 1.414(6) . ?
C30 C35 1.500(6) . ?
C31 C32 1.437(6) . ?
C31 C36 1.495(6) . ?
C32 C33 1.432(6) . ?
C32 C37 1.494(6) . ?
C33 C38 1.490(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Cl1 Co1 Cl2 110.21(4) . . ?
N1 Co1 Cl1 115.67(10) . . ?
N1 Co1 Cl2 118.67(10) . . ?
N1 Co1 N3 81.17(12) . . ?
N3 Co1 Cl1 115.04(10) . . ?
N3 Co1 Cl2 113.46(10) . . ?
Cl3 Co2 Cl4 116.53(5) . . ?
N2 Co2 Cl3 120.48(10) . . ?
N2 Co2 Cl4 112.75(10) . . ?
N2 Co2 N4 80.91(13) . . ?
N4 Co2 Cl3 108.52(10) . . ?
N4 Co2 Cl4 111.69(10) . . ?
C6 N1 Co1 126.0(2) . . ?
C7 N1 Co1 113.9(2) . . ?
C7 N1 C6 117.5(3) . . ?
C1 N2 Co2 126.1(2) . . ?
C8 N2 Co2 116.1(2) . . ?
C8 N2 C1 117.7(3) . . ?
C9 N3 Co1 112.4(2) . . ?
C13 N3 Co1 127.2(3) . . ?
C13 N3 C9 119.3(3) . . ?
C14 N4 Co2 114.2(2) . . ?
C18 N4 Co2 124.5(3) . . ?
C18 N4 C14 119.7(3) . . ?
N2 C1 C2 119.5(3) . . ?
N2 C1 C6 120.4(3) . . ?
C2 C1 C6 120.0(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C1 121.1(3) . . ?
N1 C6 C5 119.5(3) . . ?
C1 C6 C5 119.4(3) . . ?
N1 C7 C8 121.3(3) . . ?
N1 C7 C9 111.8(3) . . ?
C8 C7 C9 126.9(3) . . ?
N2 C8 C7 121.1(3) . . ?
N2 C8 C14 112.6(3) . . ?
C7 C8 C14 126.1(3) . . ?
N3 C9 C7 114.6(3) . . ?
N3 C9 C10 120.7(3) . . ?
C10 C9 C7 124.4(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
N3 C13 C12 122.6(4) . . ?
N3 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N4 C14 C8 113.8(3) . . ?
N4 C14 C15 120.7(3) . . ?
C15 C14 C8 125.1(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.2(4) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C19 Co3 C32 170.81(17) . . ?
C19 Co3 C33 131.54(16) . . ?
C20 Co3 C19 41.10(16) . . ?
C20 Co3 C30 108.39(17) . . ?
C20 Co3 C32 147.12(17) . . ?
C20 Co3 C33 170.98(16) . . ?
C21 Co3 C19 68.95(16) . . ?
C21 Co3 C20 41.11(16) . . ?
C21 Co3 C30 131.38(17) . . ?
C21 Co3 C32 115.11(16) . . ?
C21 Co3 C33 147.04(16) . . ?
C22 Co3 C19 68.92(17) . . ?
C22 Co3 C20 69.09(17) . . ?
C22 Co3 C21 40.79(16) . . ?
C22 Co3 C30 170.32(18) . . ?
C22 Co3 C32 108.31(17) . . ?
C22 Co3 C33 115.14(16) . . ?
C23 Co3 C19 41.40(18) . . ?
C23 Co3 C20 69.32(16) . . ?
C23 Co3 C21 68.60(16) . . ?
C23 Co3 C22 40.45(18) . . ?
C23 Co3 C30 148.42(18) . . ?
C23 Co3 C32 130.99(17) . . ?
C23 Co3 C33 108.29(16) . . ?
C29 Co3 C19 108.53(17) . . ?
C29 Co3 C20 131.35(17) . . ?
C29 Co3 C21 170.81(17) . . ?
C29 Co3 C22 147.54(18) . . ?
C29 Co3 C23 115.80(17) . . ?
C29 Co3 C30 40.92(18) . . ?
C29 Co3 C31 69.01(17) . . ?
C29 Co3 C32 68.79(16) . . ?
C29 Co3 C33 41.07(16) . . ?
C30 Co3 C19 115.78(18) . . ?
C30 Co3 C32 68.40(16) . . ?
C30 Co3 C33 68.79(16) . . ?
C31 Co3 C19 147.14(18) . . ?
C31 Co3 C20 114.64(17) . . ?
C31 Co3 C21 108.00(17) . . ?
C31 Co3 C22 131.15(18) . . ?
C31 Co3 C23 170.18(18) . . ?
C31 Co3 C30 40.53(17) . . ?
C31 Co3 C32 41.12(17) . . ?
C31 Co3 C33 69.21(17) . . ?
C32 Co3 C33 40.83(16) . . ?
C20 C19 Co3 69.4(2) . . ?
C20 C19 C23 107.5(4) . . ?
C20 C19 C24 126.5(4) . . ?
C23 C19 Co3 69.0(2) . . ?
C23 C19 C24 126.1(4) . . ?
C24 C19 Co3 128.0(3) . . ?
C19 C20 Co3 69.5(2) . . ?
C19 C20 C25 126.6(4) . . ?
C21 C20 Co3 69.4(2) . . ?
C21 C20 C19 107.5(4) . . ?
C21 C20 C25 125.9(4) . . ?
C25 C20 Co3 127.4(3) . . ?
C20 C21 Co3 69.5(2) . . ?
C20 C21 C26 125.3(4) . . ?
C22 C21 Co3 69.6(2) . . ?
C22 C21 C20 108.3(4) . . ?
C22 C21 C26 126.3(4) . . ?
C26 C21 Co3 129.2(3) . . ?
C21 C22 Co3 69.6(2) . . ?
C21 C22 C27 125.8(4) . . ?
C23 C22 Co3 69.6(2) . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 C27 125.7(4) . . ?
C27 C22 Co3 128.0(3) . . ?
C19 C23 Co3 69.6(2) . . ?
C19 C23 C28 126.5(4) . . ?
C22 C23 Co3 70.0(2) . . ?
C22 C23 C19 108.3(4) . . ?
C22 C23 C28 125.1(4) . . ?
C28 C23 Co3 129.0(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Co3 69.8(2) . . ?
C30 C29 C33 108.0(3) . . ?
C30 C29 C34 125.6(4) . . ?
C33 C29 Co3 70.1(2) . . ?
C33 C29 C34 126.4(4) . . ?
C34 C29 Co3 127.6(3) . . ?
C29 C30 Co3 69.2(2) . . ?
C29 C30 C35 126.7(4) . . ?
C31 C30 Co3 69.5(2) . . ?
C31 C30 C29 108.7(4) . . ?
C31 C30 C35 124.6(4) . . ?
C35 C30 Co3 128.9(3) . . ?
C30 C31 Co3 70.0(2) . . ?
C30 C31 C32 107.7(4) . . ?
C30 C31 C36 126.8(4) . . ?
C32 C31 Co3 69.9(2) . . ?
C32 C31 C36 125.4(4) . . ?
C36 C31 Co3 126.9(3) . . ?
C31 C32 Co3 68.9(2) . . ?
C31 C32 C37 125.0(4) . . ?
C33 C32 Co3 69.7(2) . . ?
C33 C32 C31 108.2(3) . . ?
C33 C32 C37 126.7(4) . . ?
C37 C32 Co3 128.7(3) . . ?
C29 C33 Co3 68.8(2) . . ?
C29 C33 C38 125.7(4) . . ?
C32 C33 Co3 69.5(2) . . ?
C32 C33 C29 107.3(4) . . ?
C32 C33 C38 127.0(4) . . ?
C38 C33 Co3 128.0(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C6 C1 -159.4(3) . . . . ?
Co1 N1 C6 C5 21.9(5) . . . . ?
Co1 N1 C7 C8 154.7(3) . . . . ?
Co1 N1 C7 C9 -27.5(4) . . . . ?
Co1 N3 C9 C7 -8.7(4) . . . . ?
Co1 N3 C9 C10 165.0(3) . . . . ?
Co1 N3 C13 C12 -165.9(3) . . . . ?
Co2 N2 C1 C2 8.2(5) . . . . ?
Co2 N2 C1 C6 -174.6(3) . . . . ?
Co2 N2 C8 C7 168.1(3) . . . . ?
Co2 N2 C8 C14 -16.9(4) . . . . ?
Co2 N4 C14 C8 -8.0(4) . . . . ?
Co2 N4 C14 C15 164.9(3) . . . . ?
Co2 N4 C18 C17 -165.6(3) . . . . ?
N1 C7 C8 N2 12.2(5) . . . . ?
N1 C7 C8 C14 -162.1(3) . . . . ?
N1 C7 C9 N3 23.7(4) . . . . ?
N1 C7 C9 C10 -149.7(4) . . . . ?
N2 C1 C2 C3 178.6(4) . . . . ?
N2 C1 C6 N1 1.9(5) . . . . ?
N2 C1 C6 C5 -179.3(3) . . . . ?
N2 C8 C14 N4 16.1(4) . . . . ?
N2 C8 C14 C15 -156.4(3) . . . . ?
N3 C9 C10 C11 3.3(6) . . . . ?
N4 C14 C15 C16 2.9(5) . . . . ?
C1 N2 C8 C7 -8.4(5) . . . . ?
C1 N2 C8 C14 166.6(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C1 C6 N1 179.1(4) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 N1 179.8(4) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C6 N1 C7 C8 -8.3(5) . . . . ?
C6 N1 C7 C9 169.4(3) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 N1 C6 C1 1.5(5) . . . . ?
C7 N1 C6 C5 -177.3(3) . . . . ?
C7 C8 C14 N4 -169.2(3) . . . . ?
C7 C8 C14 C15 18.3(6) . . . . ?
C7 C9 C10 C11 176.3(4) . . . . ?
C8 N2 C1 C2 -175.7(3) . . . . ?
C8 N2 C1 C6 1.5(5) . . . . ?
C8 C7 C9 N3 -158.7(4) . . . . ?
C8 C7 C9 C10 27.9(6) . . . . ?
C8 C14 C15 C16 174.9(3) . . . . ?
C9 N3 C13 C12 0.7(6) . . . . ?
C9 C7 C8 N2 -165.2(3) . . . . ?
C9 C7 C8 C14 20.6(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 -2.4(6) . . . . ?
C11 C12 C13 N3 2.2(6) . . . . ?
C13 N3 C9 C7 -177.2(3) . . . . ?
C13 N3 C9 C10 -3.5(5) . . . . ?
C14 N4 C18 C17 -0.8(6) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 N4 1.5(6) . . . . ?
C18 N4 C14 C8 -174.3(3) . . . . ?
C18 N4 C14 C15 -1.5(5) . . . . ?
Co3 C19 C20 C21 59.3(3) . . . . ?
Co3 C19 C20 C25 -122.0(4) . . . . ?
Co3 C19 C23 C22 -59.4(3) . . . . ?
Co3 C19 C23 C28 124.0(4) . . . . ?
Co3 C20 C21 C22 58.9(3) . . . . ?
Co3 C20 C21 C26 -124.2(4) . . . . ?
Co3 C21 C22 C23 58.9(3) . . . . ?
Co3 C21 C22 C27 -122.8(4) . . . . ?
Co3 C22 C23 C19 59.2(3) . . . . ?
Co3 C22 C23 C28 -124.2(4) . . . . ?
Co3 C29 C30 C31 -58.4(3) . . . . ?
Co3 C29 C30 C35 123.7(4) . . . . ?
Co3 C29 C33 C32 59.1(3) . . . . ?
Co3 C29 C33 C38 -122.3(4) . . . . ?
Co3 C30 C31 C32 -60.0(3) . . . . ?
Co3 C30 C31 C36 121.7(4) . . . . ?
Co3 C31 C32 C33 -58.8(3) . . . . ?
Co3 C31 C32 C37 123.2(4) . . . . ?
Co3 C32 C33 C29 -58.6(3) . . . . ?
Co3 C32 C33 C38 122.8(4) . . . . ?
C19 C20 C21 Co3 -59.4(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C19 C20 C21 C26 176.5(4) . . . . ?
C20 C19 C23 Co3 58.9(3) . . . . ?
C20 C19 C23 C22 -0.5(4) . . . . ?
C20 C19 C23 C28 -177.1(4) . . . . ?
C20 C21 C22 Co3 -58.8(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C27 178.4(4) . . . . ?
C21 C22 C23 Co3 -58.9(3) . . . . ?
C21 C22 C23 C19 0.3(4) . . . . ?
C21 C22 C23 C28 176.9(4) . . . . ?
C23 C19 C20 Co3 -58.7(3) . . . . ?
C23 C19 C20 C21 0.6(4) . . . . ?
C23 C19 C20 C25 179.2(4) . . . . ?
C24 C19 C20 Co3 122.7(4) . . . . ?
C24 C19 C20 C21 -178.0(4) . . . . ?
C24 C19 C20 C25 0.6(7) . . . . ?
C24 C19 C23 Co3 -122.5(4) . . . . ?
C24 C19 C23 C22 178.1(4) . . . . ?
C24 C19 C23 C28 1.6(7) . . . . ?
C25 C20 C21 Co3 122.0(4) . . . . ?
C25 C20 C21 C22 -179.1(4) . . . . ?
C25 C20 C21 C26 -2.2(7) . . . . ?
C26 C21 C22 Co3 124.3(4) . . . . ?
C26 C21 C22 C23 -176.8(4) . . . . ?
C26 C21 C22 C27 1.5(7) . . . . ?
C27 C22 C23 Co3 122.8(4) . . . . ?
C27 C22 C23 C19 -178.0(4) . . . . ?
C27 C22 C23 C28 -1.4(7) . . . . ?
C29 C30 C31 Co3 58.3(3) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C36 179.9(4) . . . . ?
C30 C29 C33 Co3 -59.8(3) . . . . ?
C30 C29 C33 C32 -0.7(4) . . . . ?
C30 C29 C33 C38 177.9(4) . . . . ?
C30 C31 C32 Co3 60.0(3) . . . . ?
C30 C31 C32 C33 1.3(4) . . . . ?
C30 C31 C32 C37 -176.8(4) . . . . ?
C31 C32 C33 Co3 58.3(3) . . . . ?
C31 C32 C33 C29 -0.3(4) . . . . ?
C31 C32 C33 C38 -178.9(4) . . . . ?
C33 C29 C30 Co3 60.0(3) . . . . ?
C33 C29 C30 C31 1.5(4) . . . . ?
C33 C29 C30 C35 -176.3(4) . . . . ?
C34 C29 C30 Co3 -122.4(4) . . . . ?
C34 C29 C30 C31 179.1(4) . . . . ?
C34 C29 C30 C35 1.3(7) . . . . ?
C34 C29 C33 Co3 122.6(4) . . . . ?
C34 C29 C33 C32 -178.3(4) . . . . ?
C34 C29 C33 C38 0.3(7) . . . . ?
C35 C30 C31 Co3 -123.8(4) . . . . ?
C35 C30 C31 C32 176.2(4) . . . . ?
C35 C30 C31 C36 -2.1(7) . . . . ?
C36 C31 C32 Co3 -121.6(4) . . . . ?
C36 C31 C32 C33 179.6(4) . . . . ?
C36 C31 C32 C37 1.6(7) . . . . ?
C37 C32 C33 Co3 -123.7(4) . . . . ?
C37 C32 C33 C29 177.7(4) . . . . ?
C37 C32 C33 C38 -1.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_da834_0m_a-copy
_database_code_depnum_ccdc_archive 'CCDC 2005077'
loop_
_audit_author_name
_audit_author_address
'Dimitrios Alexandropoulos'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cl4 N4 Zn2, C20 H30 Co'
_chemical_formula_sum            'C38 H42 Cl4 Co N4 Zn2'
_chemical_formula_weight         886.22
_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'
Zn Zn 0.2839 1.4301 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.302(6)
_cell_length_b                   15.821(7)
_cell_length_c                   18.600(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.662(6)
_cell_angle_gamma                90
_cell_volume                     3819(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.2054
_cell_measurement_theta_min      2.2445
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1383 before and 0.1098 after correction.
The Ratio of minimum to maximum transmission is 0.5268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53412
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ 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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             7083
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.1-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008-2013)'
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.065
_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)+(0.0985P)²+3.7014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1676
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58864(4) 0.23768(3) 0.32661(3) 0.02810(18) Uani 1 1 d . . . . .
Zn2 Zn 0.73084(4) 0.61209(3) 0.49109(3) 0.03115(18) Uani 1 1 d . . . . .
Cl1 Cl 0.66227(12) 0.16725(8) 0.25034(7) 0.0462(4) Uani 1 1 d . . . . .
Cl2 Cl 0.54544(10) 0.15604(7) 0.41229(7) 0.0364(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80640(10) 0.70735(8) 0.43302(8) 0.0427(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77798(12) 0.60713(9) 0.61320(8) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.6568(3) 0.3486(2) 0.3631(2) 0.0263(9) Uani 1 1 d . . . . .
N2 N 0.7066(3) 0.4965(2) 0.4445(2) 0.0263(9) Uani 1 1 d . . . . .
N3 N 0.4751(3) 0.3198(2) 0.2774(2) 0.0294(9) Uani 1 1 d . . . . .
N4 N 0.5758(3) 0.6166(2) 0.4534(2) 0.0292(9) Uani 1 1 d . . . . .
C1 C 0.7786(4) 0.4331(3) 0.4488(3) 0.0278(10) Uani 1 1 d . . . . .
C2 C 0.8748(4) 0.4408(3) 0.4948(3) 0.0316(11) Uani 1 1 d . . . . .
H2 H 0.8921 0.4910 0.5228 0.038 Uiso 1 1 calc R . . . .
C3 C 0.9460(4) 0.3765(3) 0.5005(3) 0.0334(11) Uani 1 1 d . . . . .
H3 H 1.0122 0.3825 0.5321 0.040 Uiso 1 1 calc R . . . .
C4 C 0.9208(4) 0.3024(3) 0.4596(3) 0.0323(11) Uani 1 1 d . . . . .
H4 H 0.9703 0.2584 0.4629 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8257(4) 0.2929(3) 0.4149(3) 0.0301(11) Uani 1 1 d . . . . .
H5 H 0.8091 0.2421 0.3878 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7517(4) 0.3576(3) 0.4085(2) 0.0253(10) Uani 1 1 d . . . . .
C7 C 0.5880(3) 0.4128(3) 0.3572(2) 0.0234(10) Uani 1 1 d . . . . .
C8 C 0.6099(4) 0.4840(3) 0.4029(2) 0.0254(10) Uani 1 1 d . . . . .
C9 C 0.4970(4) 0.4013(3) 0.2972(2) 0.0262(10) Uani 1 1 d . . . . .
C10 C 0.4423(4) 0.4661(3) 0.2568(2) 0.0283(10) Uani 1 1 d . . . . .
H10 H 0.4611 0.5231 0.2688 0.034 Uiso 1 1 calc R . . . .
C11 C 0.3614(4) 0.4486(3) 0.1994(3) 0.0346(12) Uani 1 1 d . . . . .
H11 H 0.3230 0.4932 0.1722 0.042 Uiso 1 1 calc R . . . .
C12 C 0.3361(4) 0.3654(3) 0.1814(3) 0.0389(12) Uani 1 1 d . . . . .
H12 H 0.2790 0.3516 0.1427 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3959(4) 0.3031(3) 0.2212(3) 0.0330(11) Uani 1 1 d . . . . .
H13 H 0.3803 0.2457 0.2081 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5342(4) 0.5460(3) 0.4175(2) 0.0277(10) Uani 1 1 d . . . . .
C15 C 0.4297(4) 0.5320(3) 0.4057(2) 0.0289(10) Uani 1 1 d . . . . .
H15 H 0.4012 0.4811 0.3830 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3670(4) 0.5913(3) 0.4266(2) 0.0322(11) Uani 1 1 d . . . . .
H16 H 0.2945 0.5830 0.4164 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4104(4) 0.6640(3) 0.4629(3) 0.0371(12) Uani 1 1 d . . . . .
H17 H 0.3686 0.7060 0.4782 0.044 Uiso 1 1 calc R . . . .
C18 C 0.5146(4) 0.6729(3) 0.4759(3) 0.0366(12) Uani 1 1 d . . . . .
H18 H 0.5451 0.7214 0.5021 0.044 Uiso 1 1 calc R . . . .
Co1 Co 0.84848(5) 0.48318(4) 0.15365(3) 0.02760(19) Uani 1 1 d . . . . .
C19 C 0.9698(5) 0.5533(4) 0.1381(3) 0.0457(15) Uani 1 1 d . . . . .
C20 C 0.9609(4) 0.4774(3) 0.0946(3) 0.0332(11) Uani 1 1 d . . . . .
C21 C 0.8617(4) 0.4801(3) 0.0464(3) 0.0361(12) Uani 1 1 d . . . . .
C22 C 0.8093(5) 0.5544(3) 0.0602(3) 0.0436(14) Uani 1 1 d . . . . .
C23 C 0.8765(5) 0.5996(3) 0.1162(3) 0.0478(16) Uani 1 1 d . . . . .
C24 C 1.0617(6) 0.5793(5) 0.1936(4) 0.074(2) Uani 1 1 d . . . . .
H24A H 1.0407 0.6155 0.2305 0.111 Uiso 1 1 calc GR . . . .
H24B H 1.1085 0.6107 0.1694 0.111 Uiso 1 1 calc GR . . . .
H24C H 1.0969 0.5291 0.2178 0.111 Uiso 1 1 calc GR . . . .
C25 C 1.0385(5) 0.4103(4) 0.0971(3) 0.0518(15) Uani 1 1 d . . . . .
H25A H 1.0879 0.4122 0.1446 0.078 Uiso 1 1 calc GR . . . .
H25B H 1.0748 0.4190 0.0572 0.078 Uiso 1 1 calc GR . . . .
H25C H 1.0042 0.3551 0.0911 0.078 Uiso 1 1 calc GR . . . .
C26 C 0.8203(5) 0.4160(4) -0.0113(3) 0.0526(16) Uani 1 1 d . . . . .
H26A H 0.8546 0.3617 0.0023 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.8331 0.4347 -0.0587 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.7460 0.4096 -0.0153 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.7048(6) 0.5828(5) 0.0204(4) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.6676 0.5350 -0.0067 0.116 Uiso 1 1 calc GR . . . .
H27B H 0.7117 0.6280 -0.0142 0.116 Uiso 1 1 calc GR . . . .
H27C H 0.6665 0.6039 0.0561 0.116 Uiso 1 1 calc GR . . . .
C28 C 0.8516(7) 0.6849(4) 0.1447(4) 0.079(2) Uani 1 1 d . . . . .
H28A H 0.7771 0.6892 0.1409 0.118 Uiso 1 1 calc GR . . . .
H28B H 0.8738 0.7297 0.1152 0.118 Uiso 1 1 calc GR . . . .
H28C H 0.8877 0.6910 0.1963 0.118 Uiso 1 1 calc GR . . . .
C29 C 0.8545(4) 0.4745(4) 0.2635(3) 0.0421(13) Uani 1 1 d . . . . .
C30 C 0.8801(4) 0.3957(4) 0.2353(3) 0.0425(13) Uani 1 1 d . . . . .
C31 C 0.7976(5) 0.3693(3) 0.1800(3) 0.0449(14) Uani 1 1 d . . . . .
C32 C 0.7178(4) 0.4294(3) 0.1730(3) 0.0367(12) Uani 1 1 d . . . . .
C33 C 0.7524(4) 0.4954(3) 0.2244(3) 0.0323(11) Uani 1 1 d . . . . .
C34 C 0.9193(5) 0.5236(5) 0.3240(3) 0.066(2) Uani 1 1 d . . . . .
H34A H 0.9919 0.5177 0.3218 0.099 Uiso 1 1 calc GR . . . .
H34B H 0.9094 0.5023 0.3714 0.099 Uiso 1 1 calc GR . . . .
H34C H 0.8995 0.5833 0.3189 0.099 Uiso 1 1 calc GR . . . .
C35 C 0.9773(6) 0.3461(5) 0.2620(4) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.9998 0.3216 0.2198 0.112 Uiso 1 1 calc GR . . . .
H35B H 0.9645 0.3008 0.2947 0.112 Uiso 1 1 calc GR . . . .
H35C H 1.0312 0.3837 0.2890 0.112 Uiso 1 1 calc GR . . . .
C36 C 0.7928(6) 0.2897(4) 0.1352(4) 0.073(2) Uani 1 1 d . . . . .
H36A H 0.7502 0.2995 0.0858 0.110 Uiso 1 1 calc GR . . . .
H36B H 0.7624 0.2442 0.1593 0.110 Uiso 1 1 calc GR . . . .
H36C H 0.8625 0.2736 0.1313 0.110 Uiso 1 1 calc GR . . . .
C37 C 0.6137(5) 0.4230(5) 0.1233(3) 0.069(2) Uani 1 1 d . . . . .
H37A H 0.5821 0.4792 0.1163 0.104 Uiso 1 1 calc GR . . . .
H37B H 0.5704 0.3853 0.1453 0.104 Uiso 1 1 calc GR . . . .
H37C H 0.6202 0.4003 0.0755 0.104 Uiso 1 1 calc GR . . . .
C38 C 0.6930(5) 0.5714(4) 0.2386(3) 0.0508(15) Uani 1 1 d . . . . .
H38A H 0.7408 0.6179 0.2560 0.076 Uiso 1 1 calc GR . . . .
H38B H 0.6541 0.5580 0.2762 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.6452 0.5882 0.1929 0.076 Uiso 1 1 calc GR . . . .


_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
Zn1 Cl1 2.1958(15) . ?
Zn1 Cl2 2.2224(14) . ?
Zn1 N1 2.023(4) . ?
Zn1 N3 2.049(4) . ?
Zn2 Cl3 2.2192(15) . ?
Zn2 Cl4 2.2211(18) . ?
Zn2 N2 2.020(4) . ?
Zn2 N4 2.029(4) . ?
N1 C6 1.363(6) . ?
N1 C7 1.356(6) . ?
N2 C1 1.377(6) . ?
N2 C8 1.362(6) . ?
N3 C9 1.357(6) . ?
N3 C13 1.338(6) . ?
N4 C14 1.354(6) . ?
N4 C18 1.335(6) . ?
C1 C2 1.379(7) . ?
C1 C6 1.415(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(6) . ?
C7 C8 1.401(6) . ?
C7 C9 1.467(6) . ?
C8 C14 1.474(6) . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(7) . ?
C18 H18 0.9500 . ?
Co1 C19 2.030(5) . ?
Co1 C20 2.042(5) . ?
Co1 C21 2.041(5) . ?
Co1 C22 2.041(5) . ?
Co1 C23 2.032(5) . ?
Co1 C29 2.032(5) . ?
Co1 C30 2.029(5) . ?
Co1 C31 2.022(5) . ?
Co1 C32 2.038(5) . ?
Co1 C33 2.035(5) . ?
C19 C20 1.437(7) . ?
C19 C23 1.422(9) . ?
C19 C24 1.475(9) . ?
C20 C21 1.425(8) . ?
C20 C25 1.474(8) . ?
C21 C22 1.417(7) . ?
C21 C26 1.491(7) . ?
C22 C23 1.411(9) . ?
C22 C27 1.493(9) . ?
C23 C28 1.512(8) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.422(8) . ?
C29 C33 1.432(8) . ?
C29 C34 1.478(8) . ?
C30 C31 1.394(8) . ?
C30 C35 1.501(8) . ?
C31 C32 1.410(8) . ?
C31 C36 1.503(8) . ?
C32 C33 1.421(7) . ?
C32 C37 1.490(8) . ?
C33 C38 1.494(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Cl1 Zn1 Cl2 112.98(6) . . ?
N1 Zn1 Cl1 115.21(12) . . ?
N1 Zn1 Cl2 115.55(12) . . ?
N1 Zn1 N3 80.34(15) . . ?
N3 Zn1 Cl1 114.97(12) . . ?
N3 Zn1 Cl2 114.07(12) . . ?
Cl3 Zn2 Cl4 117.73(6) . . ?
N2 Zn2 Cl3 116.94(12) . . ?
N2 Zn2 Cl4 112.93(12) . . ?
N2 Zn2 N4 80.12(15) . . ?
N4 Zn2 Cl3 110.05(12) . . ?
N4 Zn2 Cl4 113.09(12) . . ?
C6 N1 Zn1 125.7(3) . . ?
C7 N1 Zn1 112.2(3) . . ?
C7 N1 C6 119.3(4) . . ?
C1 N2 Zn2 126.2(3) . . ?
C8 N2 Zn2 114.7(3) . . ?
C8 N2 C1 119.1(4) . . ?
C9 N3 Zn1 112.8(3) . . ?
C13 N3 Zn1 127.0(3) . . ?
C13 N3 C9 119.1(4) . . ?
C14 N4 Zn2 114.6(3) . . ?
C18 N4 Zn2 124.0(3) . . ?
C18 N4 C14 119.6(4) . . ?
N2 C1 C2 120.7(4) . . ?
N2 C1 C6 119.4(4) . . ?
C2 C1 C6 119.7(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C1 120.6(4) . . ?
N1 C6 C5 120.9(4) . . ?
C5 C6 C1 118.5(4) . . ?
N1 C7 C8 120.4(4) . . ?
N1 C7 C9 113.5(4) . . ?
C8 C7 C9 126.0(4) . . ?
N2 C8 C7 120.4(4) . . ?
N2 C8 C14 113.3(4) . . ?
C7 C8 C14 126.0(4) . . ?
N3 C9 C7 114.6(4) . . ?
N3 C9 C10 120.1(4) . . ?
C10 C9 C7 124.8(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.1(5) . . ?
C13 C12 H12 120.9 . . ?
N3 C13 C12 122.8(4) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N4 C14 C8 114.7(4) . . ?
N4 C14 C15 120.0(4) . . ?
C15 C14 C8 124.8(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(5) . . ?
C18 C17 H17 121.0 . . ?
N4 C18 C17 122.9(5) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C19 Co1 C20 41.3(2) . . ?
C19 Co1 C21 68.5(2) . . ?
C19 Co1 C22 68.9(2) . . ?
C19 Co1 C23 41.0(3) . . ?
C19 Co1 C29 108.8(2) . . ?
C19 Co1 C32 171.5(2) . . ?
C19 Co1 C33 132.2(2) . . ?
C21 Co1 C20 40.8(2) . . ?
C21 Co1 C22 40.6(2) . . ?
C22 Co1 C20 69.3(2) . . ?
C23 Co1 C20 69.2(2) . . ?
C23 Co1 C21 68.0(2) . . ?
C23 Co1 C22 40.5(2) . . ?
C23 Co1 C32 131.8(3) . . ?
C23 Co1 C33 108.9(2) . . ?
C29 Co1 C20 131.7(2) . . ?
C29 Co1 C21 171.2(2) . . ?
C29 Co1 C22 147.2(2) . . ?
C29 Co1 C23 115.8(2) . . ?
C29 Co1 C32 69.0(2) . . ?
C29 Co1 C33 41.2(2) . . ?
C30 Co1 C19 116.0(3) . . ?
C30 Co1 C20 108.4(2) . . ?
C30 Co1 C21 131.8(2) . . ?
C30 Co1 C22 170.4(2) . . ?
C30 Co1 C23 148.3(3) . . ?
C30 Co1 C29 41.0(2) . . ?
C30 Co1 C32 68.2(2) . . ?
C30 Co1 C33 68.7(2) . . ?
C31 Co1 C19 147.1(3) . . ?
C31 Co1 C20 114.5(2) . . ?
C31 Co1 C21 108.7(2) . . ?
C31 Co1 C22 131.4(2) . . ?
C31 Co1 C23 170.7(3) . . ?
C31 Co1 C29 68.8(2) . . ?
C31 Co1 C30 40.3(2) . . ?
C31 Co1 C32 40.6(2) . . ?
C31 Co1 C33 68.7(2) . . ?
C32 Co1 C20 146.1(2) . . ?
C32 Co1 C21 115.0(2) . . ?
C32 Co1 C22 108.2(2) . . ?
C33 Co1 C20 171.8(2) . . ?
C33 Co1 C21 146.6(2) . . ?
C33 Co1 C22 114.8(2) . . ?
C33 Co1 C32 40.9(2) . . ?
C20 C19 Co1 69.8(3) . . ?
C20 C19 C24 125.5(6) . . ?
C23 C19 Co1 69.6(3) . . ?
C23 C19 C20 108.1(5) . . ?
C23 C19 C24 126.4(6) . . ?
C24 C19 Co1 128.0(4) . . ?
C19 C20 Co1 68.9(3) . . ?
C19 C20 C25 127.8(5) . . ?
C21 C20 Co1 69.5(3) . . ?
C21 C20 C19 106.3(5) . . ?
C21 C20 C25 125.9(5) . . ?
C25 C20 Co1 127.2(4) . . ?
C20 C21 Co1 69.6(3) . . ?
C20 C21 C26 125.3(5) . . ?
C22 C21 Co1 69.7(3) . . ?
C22 C21 C20 109.6(5) . . ?
C22 C21 C26 125.1(5) . . ?
C26 C21 Co1 128.5(4) . . ?
C21 C22 Co1 69.7(3) . . ?
C21 C22 C27 126.9(6) . . ?
C23 C22 Co1 69.4(3) . . ?
C23 C22 C21 107.3(5) . . ?
C23 C22 C27 125.7(6) . . ?
C27 C22 Co1 128.6(4) . . ?
C19 C23 Co1 69.4(3) . . ?
C19 C23 C28 127.2(6) . . ?
C22 C23 Co1 70.0(3) . . ?
C22 C23 C19 108.8(5) . . ?
C22 C23 C28 124.0(7) . . ?
C28 C23 Co1 128.2(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Co1 69.4(3) . . ?
C30 C29 C33 107.0(5) . . ?
C30 C29 C34 126.5(6) . . ?
C33 C29 Co1 69.5(3) . . ?
C33 C29 C34 126.5(6) . . ?
C34 C29 Co1 128.1(4) . . ?
C29 C30 Co1 69.6(3) . . ?
C29 C30 C35 126.5(6) . . ?
C31 C30 Co1 69.6(3) . . ?
C31 C30 C29 108.7(5) . . ?
C31 C30 C35 124.7(6) . . ?
C35 C30 Co1 128.8(4) . . ?
C30 C31 Co1 70.1(3) . . ?
C30 C31 C32 108.7(5) . . ?
C30 C31 C36 126.2(6) . . ?
C32 C31 Co1 70.3(3) . . ?
C32 C31 C36 125.1(6) . . ?
C36 C31 Co1 126.0(4) . . ?
C31 C32 Co1 69.1(3) . . ?
C31 C32 C33 107.9(5) . . ?
C31 C32 C37 126.1(5) . . ?
C33 C32 Co1 69.5(3) . . ?
C33 C32 C37 125.9(6) . . ?
C37 C32 Co1 129.1(4) . . ?
C29 C33 Co1 69.3(3) . . ?
C29 C33 C38 125.1(5) . . ?
C32 C33 Co1 69.7(3) . . ?
C32 C33 C29 107.7(5) . . ?
C32 C33 C38 127.2(5) . . ?
C38 C33 Co1 128.4(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Zn1 N1 C6 C1 -159.9(3) . . . . ?
Zn1 N1 C6 C5 21.7(6) . . . . ?
Zn1 N1 C7 C8 155.6(3) . . . . ?
Zn1 N1 C7 C9 -28.4(5) . . . . ?
Zn1 N3 C9 C7 -8.7(5) . . . . ?
Zn1 N3 C9 C10 164.4(4) . . . . ?
Zn1 N3 C13 C12 -165.8(4) . . . . ?
Zn2 N2 C1 C2 7.9(6) . . . . ?
Zn2 N2 C1 C6 -175.3(3) . . . . ?
Zn2 N2 C8 C7 168.7(3) . . . . ?
Zn2 N2 C8 C14 -17.3(5) . . . . ?
Zn2 N4 C14 C8 -8.5(5) . . . . ?
Zn2 N4 C14 C15 163.7(3) . . . . ?
Zn2 N4 C18 C17 -165.0(4) . . . . ?
N1 C7 C8 N2 11.2(7) . . . . ?
N1 C7 C8 C14 -162.0(4) . . . . ?
N1 C7 C9 N3 24.9(6) . . . . ?
N1 C7 C9 C10 -147.9(5) . . . . ?
N2 C1 C2 C3 178.4(5) . . . . ?
N2 C1 C6 N1 2.9(7) . . . . ?
N2 C1 C6 C5 -178.6(4) . . . . ?
N2 C8 C14 N4 16.9(6) . . . . ?
N2 C8 C14 C15 -154.8(4) . . . . ?
N3 C9 C10 C11 4.4(7) . . . . ?
N4 C14 C15 C16 3.5(7) . . . . ?
C1 N2 C8 C7 -8.6(7) . . . . ?
C1 N2 C8 C14 165.4(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C1 C6 N1 179.7(4) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 N1 179.2(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C6 N1 C7 C8 -6.5(7) . . . . ?
C6 N1 C7 C9 169.6(4) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
C7 N1 C6 C1 -0.4(7) . . . . ?
C7 N1 C6 C5 -178.9(4) . . . . ?
C7 C8 C14 N4 -169.5(4) . . . . ?
C7 C8 C14 C15 18.8(7) . . . . ?
C7 C9 C10 C11 176.8(5) . . . . ?
C8 N2 C1 C2 -175.0(4) . . . . ?
C8 N2 C1 C6 1.8(7) . . . . ?
C8 C7 C9 N3 -159.3(4) . . . . ?
C8 C7 C9 C10 27.9(7) . . . . ?
C8 C14 C15 C16 174.8(4) . . . . ?
C9 N3 C13 C12 1.1(8) . . . . ?
C9 C7 C8 N2 -164.3(4) . . . . ?
C9 C7 C8 C14 22.5(7) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C11 C12 C13 -1.8(8) . . . . ?
C11 C12 C13 N3 1.9(8) . . . . ?
C13 N3 C9 C7 -177.4(4) . . . . ?
C13 N3 C9 C10 -4.3(7) . . . . ?
C14 N4 C18 C17 -1.6(7) . . . . ?
C14 C15 C16 C17 -3.0(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 N4 2.1(8) . . . . ?
C18 N4 C14 C8 -173.4(4) . . . . ?
C18 N4 C14 C15 -1.2(7) . . . . ?
Co1 C19 C20 C21 59.8(3) . . . . ?
Co1 C19 C20 C25 -121.4(5) . . . . ?
Co1 C19 C23 C22 -59.2(4) . . . . ?
Co1 C19 C23 C28 122.9(6) . . . . ?
Co1 C20 C21 C22 58.3(4) . . . . ?
Co1 C20 C21 C26 -123.4(5) . . . . ?
Co1 C21 C22 C23 59.5(4) . . . . ?
Co1 C21 C22 C27 -123.6(6) . . . . ?
Co1 C22 C23 C19 58.8(4) . . . . ?
Co1 C22 C23 C28 -123.2(5) . . . . ?
Co1 C29 C30 C31 -58.7(4) . . . . ?
Co1 C29 C30 C35 123.8(6) . . . . ?
Co1 C29 C33 C32 59.3(3) . . . . ?
Co1 C29 C33 C38 -123.1(5) . . . . ?
Co1 C30 C31 C32 -59.9(4) . . . . ?
Co1 C30 C31 C36 120.7(6) . . . . ?
Co1 C31 C32 C33 -58.8(3) . . . . ?
Co1 C31 C32 C37 123.8(6) . . . . ?
Co1 C32 C33 C29 -59.1(3) . . . . ?
Co1 C32 C33 C38 123.5(5) . . . . ?
C19 C20 C21 Co1 -59.4(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C20 C21 C26 177.2(5) . . . . ?
C20 C19 C23 Co1 59.4(4) . . . . ?
C20 C19 C23 C22 0.2(6) . . . . ?
C20 C19 C23 C28 -177.7(5) . . . . ?
C20 C21 C22 Co1 -58.3(4) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C20 C21 C22 C27 178.1(5) . . . . ?
C21 C22 C23 Co1 -59.6(4) . . . . ?
C21 C22 C23 C19 -0.9(6) . . . . ?
C21 C22 C23 C28 177.1(5) . . . . ?
C23 C19 C20 Co1 -59.3(4) . . . . ?
C23 C19 C20 C21 0.5(6) . . . . ?
C23 C19 C20 C25 179.3(5) . . . . ?
C24 C19 C20 Co1 122.9(6) . . . . ?
C24 C19 C20 C21 -177.3(5) . . . . ?
C24 C19 C20 C25 1.5(9) . . . . ?
C24 C19 C23 Co1 -122.8(6) . . . . ?
C24 C19 C23 C22 178.0(6) . . . . ?
C24 C19 C23 C28 0.1(9) . . . . ?
C25 C20 C21 Co1 121.8(5) . . . . ?
C25 C20 C21 C22 -179.9(5) . . . . ?
C25 C20 C21 C26 -1.6(8) . . . . ?
C26 C21 C22 Co1 123.4(5) . . . . ?
C26 C21 C22 C23 -177.1(5) . . . . ?
C26 C21 C22 C27 -0.2(9) . . . . ?
C27 C22 C23 Co1 123.4(6) . . . . ?
C27 C22 C23 C19 -177.8(5) . . . . ?
C27 C22 C23 C28 0.2(9) . . . . ?
C29 C30 C31 Co1 58.7(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C29 C30 C31 C36 179.4(5) . . . . ?
C30 C29 C33 Co1 -59.5(4) . . . . ?
C30 C29 C33 C32 -0.2(6) . . . . ?
C30 C29 C33 C38 177.3(5) . . . . ?
C30 C31 C32 Co1 59.8(4) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C30 C31 C32 C37 -176.3(5) . . . . ?
C31 C32 C33 Co1 58.6(4) . . . . ?
C31 C32 C33 C29 -0.5(6) . . . . ?
C31 C32 C33 C38 -178.0(5) . . . . ?
C33 C29 C30 Co1 59.6(3) . . . . ?
C33 C29 C30 C31 0.8(6) . . . . ?
C33 C29 C30 C35 -176.6(5) . . . . ?
C34 C29 C30 Co1 -122.9(6) . . . . ?
C34 C29 C30 C31 178.4(5) . . . . ?
C34 C29 C30 C35 1.0(9) . . . . ?
C34 C29 C33 Co1 122.9(6) . . . . ?
C34 C29 C33 C32 -177.8(5) . . . . ?
C34 C29 C33 C38 -0.2(8) . . . . ?
C35 C30 C31 Co1 -123.8(6) . . . . ?
C35 C30 C31 C32 176.3(5) . . . . ?
C35 C30 C31 C36 -3.1(9) . . . . ?
C36 C31 C32 Co1 -120.8(6) . . . . ?
C36 C31 C32 C33 -179.5(5) . . . . ?
C36 C31 C32 C37 3.1(9) . . . . ?
C37 C32 C33 Co1 -124.1(6) . . . . ?
C37 C32 C33 C29 176.9(5) . . . . ?
C37 C32 C33 C38 -0.6(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_da824_new_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005076'
loop_
_audit_author_name
_audit_author_address
'Dimitrios Alexandropoulos'
;Texas A and M
United States of America
;
_audit_update_record             
;
2020-05-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Cl4 Fe2 N4, C20 H30 Co'
_chemical_formula_sum            'C38 H42 Cl4 Co Fe2 N4'
_chemical_formula_weight         867.18
_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'
Fe Fe 0.3463 0.8444 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.440(3)
_cell_length_b                   15.842(3)
_cell_length_c                   18.607(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.501(10)
_cell_angle_gamma                90
_cell_volume                     3868.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9169
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            141519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.860
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ 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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6721
_reflns_number_total             7441
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.1-1 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+3.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0692
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59207(2) 0.23412(2) 0.32890(2) 0.02007(7) Uani 1 1 d . . . . .
Fe2 Fe 0.73566(2) 0.61338(2) 0.49364(2) 0.02342(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67163(5) 0.16428(3) 0.25319(3) 0.03594(13) Uani 1 1 d . . . . .
Cl2 Cl 0.54410(4) 0.15183(3) 0.41429(3) 0.02949(11) Uani 1 1 d . . . . .
Cl3 Cl 0.81033(4) 0.70953(3) 0.43373(3) 0.03660(13) Uani 1 1 d . . . . .
Cl4 Cl 0.77823(5) 0.60438(4) 0.61782(3) 0.04331(15) Uani 1 1 d . . . . .
N1 N 0.65701(12) 0.34784(10) 0.36322(8) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.70660(12) 0.49701(10) 0.44661(8) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.47846(12) 0.31952(10) 0.27922(9) 0.0231(3) Uani 1 1 d . . . . .
N4 N 0.57873(13) 0.61706(10) 0.45356(9) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.77726(14) 0.43310(12) 0.44984(10) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.87404(15) 0.44067(13) 0.49678(11) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.8909 0.4903 0.5255 0.029 Uiso 1 1 calc R . . . .
C3 C 0.94452(15) 0.37690(13) 0.50144(11) 0.0257(4) Uani 1 1 d . . . . .
H3 H 1.0097 0.3827 0.5333 0.031 Uiso 1 1 calc R . . . .
C4 C 0.92059(15) 0.30374(13) 0.45951(11) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.9700 0.2603 0.4623 0.030 Uiso 1 1 calc R . . . .
C5 C 0.82542(15) 0.29420(12) 0.41404(11) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.8096 0.2441 0.3858 0.028 Uiso 1 1 calc R . . . .
C6 C 0.75219(14) 0.35789(12) 0.40928(10) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.59037(14) 0.41357(11) 0.35805(10) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.61150(14) 0.48412(11) 0.40383(10) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.49919(14) 0.40123(12) 0.29766(10) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.44437(15) 0.46624(12) 0.25712(10) 0.0215(4) Uani 1 1 d . . . . .
H10 H 0.4623 0.5234 0.2688 0.026 Uiso 1 1 calc R . . . .
C11 C 0.36348(16) 0.44702(13) 0.19966(11) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.3248 0.4908 0.1719 0.032 Uiso 1 1 calc R . . . .
C12 C 0.33951(17) 0.36338(14) 0.18304(11) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.2830 0.3487 0.1449 0.037 Uiso 1 1 calc R . . . .
C13 C 0.39957(16) 0.30183(13) 0.22317(11) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.3846 0.2444 0.2107 0.035 Uiso 1 1 calc R . . . .
C14 C 0.53622(14) 0.54661(12) 0.41815(10) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.43190(14) 0.53318(13) 0.40586(10) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.4030 0.4826 0.3830 0.026 Uiso 1 1 calc R . . . .
C16 C 0.37052(16) 0.59394(14) 0.42713(10) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.2987 0.5863 0.4175 0.031 Uiso 1 1 calc R . . . .
C17 C 0.41411(17) 0.66604(14) 0.46257(11) 0.0300(5) Uani 1 1 d . . . . .
H17 H 0.3732 0.7084 0.4780 0.036 Uiso 1 1 calc R . . . .
C18 C 0.51809(17) 0.67470(13) 0.47488(11) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.5484 0.7238 0.4996 0.035 Uiso 1 1 calc R . . . .
Co1 Co 0.84824(2) 0.48220(2) 0.15345(2) 0.01954(7) Uani 1 1 d . . . . .
C19 C 0.96867(18) 0.55325(15) 0.13833(12) 0.0342(5) Uani 1 1 d . . . . .
C20 C 0.95967(16) 0.47770(13) 0.09449(11) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.86148(17) 0.47943(13) 0.04581(11) 0.0270(4) Uani 1 1 d . . . . .
C22 C 0.80997(18) 0.55405(14) 0.06003(11) 0.0321(5) Uani 1 1 d . . . . .
C23 C 0.8763(2) 0.59932(13) 0.11687(13) 0.0349(5) Uani 1 1 d . . . . .
C24 C 1.0604(2) 0.5797(2) 0.19501(16) 0.0560(8) Uani 1 1 d . . . . .
H24A H 1.0387 0.6127 0.2335 0.084 Uiso 1 1 calc GR . . . .
H24B H 1.1050 0.6142 0.1717 0.084 Uiso 1 1 calc GR . . . .
H24C H 1.0974 0.5295 0.2170 0.084 Uiso 1 1 calc GR . . . .
C25 C 1.03835(19) 0.41099(17) 0.09643(15) 0.0425(6) Uani 1 1 d . . . . .
H25A H 1.0869 0.4127 0.1440 0.064 Uiso 1 1 calc GR . . . .
H25B H 1.0745 0.4209 0.0568 0.064 Uiso 1 1 calc GR . . . .
H25C H 1.0053 0.3555 0.0898 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.8218(2) 0.41567(17) -0.01232(13) 0.0429(6) Uani 1 1 d . . . . .
H26A H 0.8512 0.3603 0.0032 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.8405 0.4322 -0.0584 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.7474 0.4126 -0.0200 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.7054(2) 0.58171(19) 0.02012(14) 0.0517(7) Uani 1 1 d . . . . .
H27A H 0.6693 0.5338 -0.0070 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.7116 0.6271 -0.0144 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.6671 0.6023 0.0558 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.8518(3) 0.68365(15) 0.14570(17) 0.0538(8) Uani 1 1 d . . . . .
H28A H 0.7781 0.6881 0.1418 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.8743 0.7287 0.1167 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.8871 0.6892 0.1974 0.081 Uiso 1 1 calc GR . . . .
C29 C 0.85429(17) 0.47192(15) 0.26364(11) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.87986(18) 0.39340(15) 0.23478(12) 0.0342(5) Uani 1 1 d . . . . .
C31 C 0.79683(18) 0.36757(14) 0.17855(12) 0.0323(5) Uani 1 1 d . . . . .
C32 C 0.71828(16) 0.42861(14) 0.17315(11) 0.0277(4) Uani 1 1 d . . . . .
C33 C 0.75315(16) 0.49413(13) 0.22532(10) 0.0251(4) Uani 1 1 d . . . . .
C34 C 0.9201(2) 0.5198(2) 0.32483(13) 0.0499(7) Uani 1 1 d . . . . .
H34A H 0.9919 0.5107 0.3238 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.9075 0.5002 0.3720 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.9043 0.5802 0.3190 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.9753(2) 0.3434(2) 0.26121(16) 0.0563(8) Uani 1 1 d . . . . .
H35A H 0.9916 0.3118 0.2199 0.084 Uiso 1 1 calc GR . . . .
H35B H 0.9652 0.3039 0.2995 0.084 Uiso 1 1 calc GR . . . .
H35C H 1.0316 0.3818 0.2815 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.7906(3) 0.28873(16) 0.13300(17) 0.0545(8) Uani 1 1 d . . . . .
H36A H 0.7469 0.2989 0.0844 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.7619 0.2429 0.1575 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.8591 0.2729 0.1275 0.082 Uiso 1 1 calc GR . . . .
C37 C 0.61450(18) 0.4233(2) 0.12286(13) 0.0491(7) Uani 1 1 d . . . . .
H37A H 0.5832 0.4794 0.1173 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.5716 0.3846 0.1439 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.6211 0.4023 0.0746 0.074 Uiso 1 1 calc GR . . . .
C38 C 0.6953(2) 0.56988(16) 0.23976(13) 0.0396(6) Uani 1 1 d . . . . .
H38A H 0.7425 0.6172 0.2540 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.6604 0.5577 0.2797 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.6449 0.5847 0.1951 0.059 Uiso 1 1 calc GR . . . .


_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
Fe1 Cl1 2.2372(6) . ?
Fe1 Cl2 2.2545(6) . ?
Fe1 N1 2.0431(16) . ?
Fe1 N3 2.0989(17) . ?
Fe2 Cl3 2.2483(7) . ?
Fe2 Cl4 2.2615(8) . ?
Fe2 N2 2.0418(16) . ?
Fe2 N4 2.0801(17) . ?
N1 C6 1.386(2) . ?
N1 C7 1.363(2) . ?
N2 C1 1.381(2) . ?
N2 C8 1.367(2) . ?
N3 C9 1.353(2) . ?
N3 C13 1.346(2) . ?
N4 C14 1.358(2) . ?
N4 C18 1.340(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C7 C8 1.397(3) . ?
C7 C9 1.485(2) . ?
C8 C14 1.480(3) . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9500 . ?
Co1 C19 2.040(2) . ?
Co1 C20 2.040(2) . ?
Co1 C21 2.049(2) . ?
Co1 C22 2.048(2) . ?
Co1 C23 2.039(2) . ?
Co1 C29 2.041(2) . ?
Co1 C30 2.042(2) . ?
Co1 C31 2.033(2) . ?
Co1 C32 2.045(2) . ?
Co1 C33 2.049(2) . ?
C19 C20 1.439(3) . ?
C19 C23 1.421(4) . ?
C19 C24 1.498(3) . ?
C20 C21 1.430(3) . ?
C20 C25 1.490(3) . ?
C21 C22 1.423(3) . ?
C21 C26 1.492(3) . ?
C22 C23 1.421(3) . ?
C22 C27 1.506(3) . ?
C23 C28 1.502(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.426(3) . ?
C29 C33 1.435(3) . ?
C29 C34 1.490(3) . ?
C30 C31 1.415(3) . ?
C30 C35 1.497(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.502(3) . ?
C32 C33 1.429(3) . ?
C32 C37 1.504(3) . ?
C33 C38 1.485(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Cl1 Fe1 Cl2 113.98(3) . . ?
N1 Fe1 Cl1 113.76(5) . . ?
N1 Fe1 Cl2 117.24(5) . . ?
N1 Fe1 N3 77.88(6) . . ?
N3 Fe1 Cl1 116.28(5) . . ?
N3 Fe1 Cl2 113.04(5) . . ?
Cl3 Fe2 Cl4 120.52(3) . . ?
N2 Fe2 Cl3 117.64(5) . . ?
N2 Fe2 Cl4 111.32(5) . . ?
N2 Fe2 N4 77.68(6) . . ?
N4 Fe2 Cl3 109.27(5) . . ?
N4 Fe2 Cl4 112.37(5) . . ?
C6 N1 Fe1 124.69(12) . . ?
C7 N1 Fe1 114.95(12) . . ?
C7 N1 C6 117.40(15) . . ?
C1 N2 Fe2 125.28(12) . . ?
C8 N2 Fe2 116.90(12) . . ?
C8 N2 C1 117.61(16) . . ?
C9 N3 Fe1 114.51(12) . . ?
C13 N3 Fe1 125.66(14) . . ?
C13 N3 C9 118.70(17) . . ?
C14 N4 Fe2 116.00(12) . . ?
C18 N4 Fe2 123.20(14) . . ?
C18 N4 C14 119.01(18) . . ?
N2 C1 C2 119.98(17) . . ?
N2 C1 C6 120.89(16) . . ?
C2 C1 C6 119.06(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.58(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.19(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.29(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.37(18) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C1 120.60(17) . . ?
N1 C6 C5 119.91(17) . . ?
C5 C6 C1 119.46(17) . . ?
N1 C7 C8 121.63(16) . . ?
N1 C7 C9 112.01(16) . . ?
C8 C7 C9 126.31(17) . . ?
N2 C8 C7 121.05(17) . . ?
N2 C8 C14 112.62(16) . . ?
C7 C8 C14 126.04(17) . . ?
N3 C9 C7 114.13(16) . . ?
N3 C9 C10 121.03(17) . . ?
C10 C9 C7 124.52(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.46(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.32(19) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.44(19) . . ?
C13 C12 H12 120.8 . . ?
N3 C13 C12 122.90(19) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N4 C14 C8 113.88(16) . . ?
N4 C14 C15 120.67(17) . . ?
C15 C14 C8 125.00(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.42(19) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.64(19) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.20(19) . . ?
C18 C17 H17 120.9 . . ?
N4 C18 C17 123.0(2) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C19 Co1 C21 68.76(9) . . ?
C19 Co1 C22 68.74(10) . . ?
C19 Co1 C29 108.80(9) . . ?
C19 Co1 C30 115.98(10) . . ?
C19 Co1 C32 170.91(9) . . ?
C19 Co1 C33 131.66(9) . . ?
C20 Co1 C19 41.29(9) . . ?
C20 Co1 C21 40.93(9) . . ?
C20 Co1 C22 69.01(9) . . ?
C20 Co1 C29 131.54(9) . . ?
C20 Co1 C30 108.37(9) . . ?
C20 Co1 C32 146.78(9) . . ?
C20 Co1 C33 171.27(8) . . ?
C22 Co1 C21 40.65(8) . . ?
C22 Co1 C33 115.16(9) . . ?
C23 Co1 C19 40.77(10) . . ?
C23 Co1 C20 69.03(9) . . ?
C23 Co1 C21 68.40(9) . . ?
C23 Co1 C22 40.69(10) . . ?
C23 Co1 C29 115.97(9) . . ?
C23 Co1 C30 148.23(10) . . ?
C23 Co1 C32 131.62(10) . . ?
C23 Co1 C33 108.69(9) . . ?
C29 Co1 C21 170.83(9) . . ?
C29 Co1 C22 147.69(10) . . ?
C29 Co1 C30 40.89(10) . . ?
C29 Co1 C32 68.70(8) . . ?
C29 Co1 C33 41.10(9) . . ?
C30 Co1 C21 131.39(9) . . ?
C30 Co1 C22 170.20(10) . . ?
C30 Co1 C32 68.29(9) . . ?
C30 Co1 C33 68.84(9) . . ?
C31 Co1 C19 147.53(10) . . ?
C31 Co1 C20 114.70(9) . . ?
C31 Co1 C21 108.13(9) . . ?
C31 Co1 C22 131.00(10) . . ?
C31 Co1 C23 170.38(10) . . ?
C31 Co1 C29 68.87(9) . . ?
C31 Co1 C30 40.63(9) . . ?
C31 Co1 C32 40.73(9) . . ?
C31 Co1 C33 68.99(9) . . ?
C32 Co1 C21 115.12(8) . . ?
C32 Co1 C22 108.39(9) . . ?
C32 Co1 C33 40.86(8) . . ?
C33 Co1 C21 146.97(9) . . ?
C20 C19 Co1 69.36(11) . . ?
C20 C19 C24 126.0(2) . . ?
C23 C19 Co1 69.58(12) . . ?
C23 C19 C20 107.9(2) . . ?
C23 C19 C24 126.2(2) . . ?
C24 C19 Co1 127.84(17) . . ?
C19 C20 Co1 69.36(11) . . ?
C19 C20 C25 127.2(2) . . ?
C21 C20 Co1 69.87(11) . . ?
C21 C20 C19 107.22(19) . . ?
C21 C20 C25 125.6(2) . . ?
C25 C20 Co1 127.69(15) . . ?
C20 C21 Co1 69.20(11) . . ?
C20 C21 C26 125.6(2) . . ?
C22 C21 Co1 69.63(11) . . ?
C22 C21 C20 108.51(19) . . ?
C22 C21 C26 125.8(2) . . ?
C26 C21 Co1 129.04(16) . . ?
C21 C22 Co1 69.72(12) . . ?
C21 C22 C27 126.1(2) . . ?
C23 C22 Co1 69.33(12) . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 C27 126.0(2) . . ?
C27 C22 Co1 128.05(16) . . ?
C19 C23 Co1 69.66(12) . . ?
C19 C23 C28 127.0(2) . . ?
C22 C23 Co1 69.99(12) . . ?
C22 C23 C19 108.61(19) . . ?
C22 C23 C28 124.3(2) . . ?
C28 C23 Co1 128.26(16) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Co1 69.62(12) . . ?
C30 C29 C33 107.84(19) . . ?
C30 C29 C34 125.5(2) . . ?
C33 C29 Co1 69.76(11) . . ?
C33 C29 C34 126.6(2) . . ?
C34 C29 Co1 127.95(16) . . ?
C29 C30 Co1 69.49(12) . . ?
C29 C30 C35 126.7(2) . . ?
C31 C30 Co1 69.33(12) . . ?
C31 C30 C29 108.4(2) . . ?
C31 C30 C35 124.9(2) . . ?
C35 C30 Co1 129.33(17) . . ?
C30 C31 Co1 70.04(12) . . ?
C30 C31 C32 108.1(2) . . ?
C30 C31 C36 126.6(2) . . ?
C32 C31 Co1 70.10(12) . . ?
C32 C31 C36 125.3(2) . . ?
C36 C31 Co1 126.40(16) . . ?
C31 C32 Co1 69.17(12) . . ?
C31 C32 C33 108.50(19) . . ?
C31 C32 C37 125.5(2) . . ?
C33 C32 Co1 69.70(11) . . ?
C33 C32 C37 125.9(2) . . ?
C37 C32 Co1 128.66(16) . . ?
C29 C33 Co1 69.15(11) . . ?
C29 C33 C38 125.8(2) . . ?
C32 C33 Co1 69.44(11) . . ?
C32 C33 C29 107.18(19) . . ?
C32 C33 C38 127.0(2) . . ?
C38 C33 Co1 128.12(15) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Fe1 N1 C6 C1 -158.41(14) . . . . ?
Fe1 N1 C6 C5 23.6(2) . . . . ?
Fe1 N1 C7 C8 153.65(14) . . . . ?
Fe1 N1 C7 C9 -28.72(19) . . . . ?
Fe1 N3 C9 C7 -8.9(2) . . . . ?
Fe1 N3 C9 C10 164.81(14) . . . . ?
Fe1 N3 C13 C12 -166.40(17) . . . . ?
Fe2 N2 C1 C2 9.6(3) . . . . ?
Fe2 N2 C1 C6 -173.53(13) . . . . ?
Fe2 N2 C8 C7 167.30(13) . . . . ?
Fe2 N2 C8 C14 -18.6(2) . . . . ?
Fe2 N4 C14 C8 -9.2(2) . . . . ?
Fe2 N4 C14 C15 163.53(14) . . . . ?
Fe2 N4 C18 C17 -164.14(16) . . . . ?
N1 C7 C8 N2 11.5(3) . . . . ?
N1 C7 C8 C14 -161.71(17) . . . . ?
N1 C7 C9 N3 24.5(2) . . . . ?
N1 C7 C9 C10 -149.02(18) . . . . ?
N2 C1 C2 C3 178.91(18) . . . . ?
N2 C1 C6 N1 2.3(3) . . . . ?
N2 C1 C6 C5 -179.71(17) . . . . ?
N2 C8 C14 N4 17.9(2) . . . . ?
N2 C8 C14 C15 -154.51(18) . . . . ?
N3 C9 C10 C11 3.8(3) . . . . ?
N4 C14 C15 C16 2.8(3) . . . . ?
C1 N2 C8 C7 -7.7(3) . . . . ?
C1 N2 C8 C14 166.36(16) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C6 N1 179.16(17) . . . . ?
C2 C1 C6 C5 -2.9(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 N1 179.72(17) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C6 N1 C7 C8 -7.8(3) . . . . ?
C6 N1 C7 C9 169.81(15) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C7 N1 C6 C1 1.1(3) . . . . ?
C7 N1 C6 C5 -176.90(17) . . . . ?
C7 C8 C14 N4 -168.40(17) . . . . ?
C7 C8 C14 C15 19.2(3) . . . . ?
C7 C9 C10 C11 176.88(18) . . . . ?
C8 N2 C1 C2 -175.78(17) . . . . ?
C8 N2 C1 C6 1.0(3) . . . . ?
C8 C7 C9 N3 -158.03(18) . . . . ?
C8 C7 C9 C10 28.5(3) . . . . ?
C8 C14 C15 C16 174.69(17) . . . . ?
C9 N3 C13 C12 0.8(3) . . . . ?
C9 C7 C8 N2 -165.74(17) . . . . ?
C9 C7 C8 C14 21.0(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C11 C12 C13 N3 2.1(3) . . . . ?
C13 N3 C9 C7 -177.51(17) . . . . ?
C13 N3 C9 C10 -3.8(3) . . . . ?
C14 N4 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 -2.2(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 N4 0.6(3) . . . . ?
C18 N4 C14 C8 -174.44(17) . . . . ?
C18 N4 C14 C15 -1.7(3) . . . . ?
Co1 C19 C20 C21 59.88(14) . . . . ?
Co1 C19 C20 C25 -122.3(2) . . . . ?
Co1 C19 C23 C22 -59.34(14) . . . . ?
Co1 C19 C23 C28 123.2(2) . . . . ?
Co1 C20 C21 C22 58.67(14) . . . . ?
Co1 C20 C21 C26 -123.8(2) . . . . ?
Co1 C21 C22 C23 59.08(14) . . . . ?
Co1 C21 C22 C27 -122.9(2) . . . . ?
Co1 C22 C23 C19 59.13(15) . . . . ?
Co1 C22 C23 C28 -123.3(2) . . . . ?
Co1 C29 C30 C31 -58.59(14) . . . . ?
Co1 C29 C30 C35 124.4(2) . . . . ?
Co1 C29 C33 C32 59.26(13) . . . . ?
Co1 C29 C33 C38 -122.7(2) . . . . ?
Co1 C30 C31 C32 -60.02(14) . . . . ?
Co1 C30 C31 C36 121.1(2) . . . . ?
Co1 C31 C32 C33 -58.76(14) . . . . ?
Co1 C31 C32 C37 123.3(2) . . . . ?
Co1 C32 C33 C29 -59.08(13) . . . . ?
Co1 C32 C33 C38 122.9(2) . . . . ?
C19 C20 C21 Co1 -59.56(13) . . . . ?
C19 C20 C21 C22 -0.9(2) . . . . ?
C19 C20 C21 C26 176.6(2) . . . . ?
C20 C19 C23 Co1 58.98(14) . . . . ?
C20 C19 C23 C22 -0.4(2) . . . . ?
C20 C19 C23 C28 -177.8(2) . . . . ?
C20 C21 C22 Co1 -58.41(14) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C20 C21 C22 C27 178.6(2) . . . . ?
C21 C22 C23 Co1 -59.33(14) . . . . ?
C21 C22 C23 C19 -0.2(2) . . . . ?
C21 C22 C23 C28 177.3(2) . . . . ?
C23 C19 C20 Co1 -59.12(14) . . . . ?
C23 C19 C20 C21 0.8(2) . . . . ?
C23 C19 C20 C25 178.6(2) . . . . ?
C24 C19 C20 Co1 122.5(2) . . . . ?
C24 C19 C20 C21 -177.7(2) . . . . ?
C24 C19 C20 C25 0.2(4) . . . . ?
C24 C19 C23 Co1 -122.6(2) . . . . ?
C24 C19 C23 C22 178.1(2) . . . . ?
C24 C19 C23 C28 0.6(4) . . . . ?
C25 C20 C21 Co1 122.6(2) . . . . ?
C25 C20 C21 C22 -178.7(2) . . . . ?
C25 C20 C21 C26 -1.3(3) . . . . ?
C26 C21 C22 Co1 124.1(2) . . . . ?
C26 C21 C22 C23 -176.8(2) . . . . ?
C26 C21 C22 C27 1.2(3) . . . . ?
C27 C22 C23 Co1 122.7(2) . . . . ?
C27 C22 C23 C19 -178.2(2) . . . . ?
C27 C22 C23 C28 -0.6(3) . . . . ?
C29 C30 C31 Co1 58.69(14) . . . . ?
C29 C30 C31 C32 -1.3(2) . . . . ?
C29 C30 C31 C36 179.8(2) . . . . ?
C30 C29 C33 Co1 -59.43(14) . . . . ?
C30 C29 C33 C32 -0.2(2) . . . . ?
C30 C29 C33 C38 177.90(19) . . . . ?
C30 C31 C32 Co1 59.98(14) . . . . ?
C30 C31 C32 C33 1.2(2) . . . . ?
C30 C31 C32 C37 -176.7(2) . . . . ?
C31 C32 C33 Co1 58.43(14) . . . . ?
C31 C32 C33 C29 -0.6(2) . . . . ?
C31 C32 C33 C38 -178.7(2) . . . . ?
C33 C29 C30 Co1 59.52(14) . . . . ?
C33 C29 C30 C31 0.9(2) . . . . ?
C33 C29 C30 C35 -176.1(2) . . . . ?
C34 C29 C30 Co1 -122.7(2) . . . . ?
C34 C29 C30 C31 178.7(2) . . . . ?
C34 C29 C30 C35 1.7(4) . . . . ?
C34 C29 C33 Co1 122.9(2) . . . . ?
C34 C29 C33 C32 -177.9(2) . . . . ?
C34 C29 C33 C38 0.2(3) . . . . ?
C35 C30 C31 Co1 -124.2(2) . . . . ?
C35 C30 C31 C32 175.7(2) . . . . ?
C35 C30 C31 C36 -3.1(4) . . . . ?
C36 C31 C32 Co1 -121.1(2) . . . . ?
C36 C31 C32 C33 -179.9(2) . . . . ?
C36 C31 C32 C37 2.2(3) . . . . ?
C37 C32 C33 Co1 -123.7(2) . . . . ?
C37 C32 C33 C29 177.2(2) . . . . ?
C37 C32 C33 C38 -0.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
