# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1445062'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H8 Cl2 Co N4 O2, C8 H20 N'
_chemical_formula_sum            'C24 H28 Cl2 Co N5 O2'
_chemical_formula_weight         548.34

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.4118(9)
_cell_length_b                   13.9055(16)
_cell_length_c                   13.9670(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2410.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4184
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      24.99

_exptl_crystal_description       cube
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9844
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.265
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4184
_reflns_number_gt                3884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

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

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  SHELXTL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+17.2177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4184
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3971(10) 0.7604(8) 0.8411(8) 0.023(3) Uani 1 1 d . . . . .
H1 H 0.4358 0.7988 0.8835 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4203(9) 0.7485(9) 0.7464(10) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.4765 0.7774 0.7131 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3431(9) 0.6843(8) 0.7080(9) 0.025(3) Uani 1 1 d . . . . .
H3 H 0.3388 0.6626 0.6451 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2759(9) 0.6604(9) 0.7820(7) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.1830(9) 0.5954(9) 0.7909(8) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.0751(8) 0.5334(8) 0.9277(9) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.0077(8) 0.4679(8) 0.8798(9) 0.019(2) Uani 1 1 d . . . . .
H7 H 0.0119 0.4601 0.8137 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0657(9) 0.4147(8) 0.9341(10) 0.024(3) Uani 1 1 d . . . . .
C9 C -0.0710(8) 0.4245(8) 1.0305(9) 0.020(2) Uani 1 1 d . . . . .
C10 C -0.0046(8) 0.4896(8) 1.0810(8) 0.019(2) Uani 1 1 d . . . . .
H10 H -0.0100 0.4974 1.1470 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0698(8) 0.5421(7) 1.0263(9) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.1689(9) 0.6248(9) 1.1575(9) 0.024(3) Uani 1 1 d . . . . .
C13 C 0.2588(9) 0.6946(9) 1.1625(8) 0.024(3) Uani 1 1 d . . . . .
C14 C 0.3169(9) 0.7340(9) 1.2347(8) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.3089 0.7220 1.2998 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3928(10) 0.7977(10) 1.1912(10) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.4438 0.8352 1.2227 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3763(10) 0.7933(9) 1.0956(9) 0.030(3) Uani 1 1 d . . . . .
H16 H 0.4146 0.8288 1.0506 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5982(12) 0.6020(11) 1.1139(11) 0.041(3) Uani 1 1 d . . . . .
H17A H 0.5771 0.6584 1.1489 0.062 Uiso 1 1 calc R U . . .
H17B H 0.6203 0.5528 1.1580 0.062 Uiso 1 1 calc R U . . .
H17C H 0.6570 0.6176 1.0721 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5033(10) 0.5659(9) 1.0550(10) 0.032(3) Uani 1 1 d . . . . .
H18A H 0.4437 0.5522 1.0978 0.038 Uiso 1 1 calc R U . . .
H18B H 0.4804 0.6168 1.0120 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6241(9) 0.4921(11) 0.9313(9) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.6876 0.4989 0.9711 0.041 Uiso 1 1 calc R U . . .
H19B H 0.6337 0.4349 0.8925 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6181(13) 0.5777(12) 0.8655(11) 0.047(4) Uani 1 1 d . . . . .
H20A H 0.6826 0.5811 0.8278 0.070 Uiso 1 1 calc R U . . .
H20B H 0.5569 0.5711 0.8240 0.070 Uiso 1 1 calc R U . . .
H20C H 0.6109 0.6353 0.9028 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3307(9) 0.4186(9) 0.9837(11) 0.034(3) Uani 1 1 d . . . . .
H21A H 0.2742 0.4078 0.9380 0.050 Uiso 1 1 calc R U . . .
H21B H 0.3477 0.3592 1.0154 0.050 Uiso 1 1 calc R U . . .
H21C H 0.3073 0.4650 1.0301 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4287(9) 0.4555(10) 0.9332(8) 0.029(3) Uani 1 1 d . . . . .
H22A H 0.4092 0.5142 0.8998 0.035 Uiso 1 1 calc R U . . .
H22B H 0.4495 0.4087 0.8852 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5494(9) 0.3927(9) 1.0627(9) 0.024(3) Uani 1 1 d . . . . .
H23A H 0.6117 0.4082 1.1016 0.029 Uiso 1 1 calc R U . . .
H23B H 0.4884 0.3853 1.1055 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5696(9) 0.2974(8) 1.0134(10) 0.028(3) Uani 1 1 d . . . . .
H24A H 0.5828 0.2487 1.0607 0.043 Uiso 1 1 calc R U . . .
H24B H 0.5076 0.2801 0.9761 0.043 Uiso 1 1 calc R U . . .
H24C H 0.6312 0.3030 0.9722 0.043 Uiso 1 1 calc R U . . .
N1 N 0.3084(7) 0.7072(7) 0.8639(7) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.1535(7) 0.5929(7) 0.8863(7) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.1444(7) 0.6099(6) 1.0621(7) 0.0181(19) Uani 1 1 d . . . . .
N4 N 0.2951(7) 0.7290(7) 1.0736(7) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.5272(7) 0.4766(8) 0.9963(6) 0.024(2) Uani 1 1 d . . . . .
O1 O 0.1387(6) 0.5525(6) 0.7258(6) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.1240(7) 0.5900(6) 1.2264(6) 0.0292(19) Uani 1 1 d . . . . .
Cl1 Cl -0.1485(2) 0.3337(2) 0.8733(2) 0.0282(6) Uani 1 1 d . . . . .
Cl2 Cl -0.1607(2) 0.3568(2) 1.0997(2) 0.0294(7) Uani 1 1 d . . . . .
Co1 Co 0.22879(11) 0.66778(11) 0.97152(11) 0.0205(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.365(14) . ?
C1 C2 1.364(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.416(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(16) . ?
C3 H3 0.9300 . ?
C4 N1 1.376(14) . ?
C4 C5 1.471(16) . ?
C5 O1 1.218(14) . ?
C5 N2 1.383(14) . ?
C6 C11 1.384(16) . ?
C6 N2 1.402(14) . ?
C6 C7 1.406(16) . ?
C7 C8 1.397(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(17) . ?
C8 Cl1 1.745(12) . ?
C9 C10 1.413(16) . ?
C9 Cl2 1.749(11) . ?
C10 C11 1.403(15) . ?
C10 H10 0.9300 . ?
C11 N3 1.413(14) . ?
C12 O2 1.213(14) . ?
C12 N3 1.382(15) . ?
C12 C13 1.480(16) . ?
C13 C14 1.356(16) . ?
C13 N4 1.405(15) . ?
C14 C15 1.429(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(18) . ?
C15 H15 0.9300 . ?
C16 N4 1.383(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.522(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N5 1.518(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.50(2) . ?
C19 N5 1.522(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.496(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N5 1.535(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(17) . ?
C23 N5 1.516(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 Co1 1.881(9) . ?
N2 Co1 1.837(10) . ?
N3 Co1 1.828(9) . ?
N4 Co1 1.853(10) . ?

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 C1 C2 109.3(11) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 107.6(10) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 106.2(11) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C3 C4 N1 109.6(10) . . ?
C3 C4 C5 133.6(10) . . ?
N1 C4 C5 116.8(9) . . ?
O1 C5 N2 126.0(11) . . ?
O1 C5 C4 126.3(10) . . ?
N2 C5 C4 107.7(9) . . ?
C11 C6 N2 113.1(10) . . ?
C11 C6 C7 120.1(11) . . ?
N2 C6 C7 126.8(11) . . ?
C8 C7 C6 118.2(11) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 121.2(11) . . ?
C9 C8 Cl1 121.3(9) . . ?
C7 C8 Cl1 117.5(10) . . ?
C8 C9 C10 122.2(11) . . ?
C8 C9 Cl2 121.7(9) . . ?
C10 C9 Cl2 116.1(9) . . ?
C11 C10 C9 116.4(10) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
C6 C11 C10 121.9(11) . . ?
C6 C11 N3 112.3(10) . . ?
C10 C11 N3 125.9(11) . . ?
O2 C12 N3 127.2(11) . . ?
O2 C12 C13 124.8(11) . . ?
N3 C12 C13 108.0(9) . . ?
C14 C13 N4 110.5(10) . . ?
C14 C13 C12 134.5(11) . . ?
N4 C13 C12 115.0(10) . . ?
C13 C14 C15 106.6(11) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
C16 C15 C14 107.0(11) . . ?
C16 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
C15 C16 N4 111.1(11) . . ?
C15 C16 H16 124.5 . . ?
N4 C16 H16 124.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 114.2(10) . . ?
N5 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N5 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 N5 115.9(12) . . ?
C20 C19 H19A 108.3 . . ?
N5 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
N5 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 N5 116.2(10) . . ?
C21 C22 H22A 108.2 . . ?
N5 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
N5 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 N5 115.2(10) . . ?
C24 C23 H23A 108.5 . . ?
N5 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
N5 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 N1 C4 107.4(10) . . ?
C1 N1 Co1 140.2(9) . . ?
C4 N1 Co1 111.9(7) . . ?
C5 N2 C6 126.6(10) . . ?
C5 N2 Co1 118.4(8) . . ?
C6 N2 Co1 114.8(8) . . ?
C12 N3 C11 125.8(10) . . ?
C12 N3 Co1 118.4(7) . . ?
C11 N3 Co1 115.1(8) . . ?
C16 N4 C13 104.9(10) . . ?
C16 N4 Co1 142.4(9) . . ?
C13 N4 Co1 112.4(7) . . ?
C23 N5 C18 109.6(9) . . ?
C23 N5 C19 109.3(9) . . ?
C18 N5 C19 111.1(10) . . ?
C23 N5 C22 110.4(9) . . ?
C18 N5 C22 108.1(9) . . ?
C19 N5 C22 108.3(8) . . ?
N3 Co1 N2 84.7(4) . . ?
N3 Co1 N4 85.6(4) . . ?
N2 Co1 N4 170.0(4) . . ?
N3 Co1 N1 169.1(4) . . ?
N2 Co1 N1 85.1(4) . . ?
N4 Co1 N1 104.4(4) . . ?

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
N1 C1 C2 C3 -0.5(14) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C2 C3 C4 N1 0.1(13) . . . . ?
C2 C3 C4 C5 -177.6(12) . . . . ?
C3 C4 C5 O1 -7(2) . . . . ?
N1 C4 C5 O1 175.2(11) . . . . ?
C3 C4 C5 N2 173.9(12) . . . . ?
N1 C4 C5 N2 -3.7(13) . . . . ?
C11 C6 C7 C8 1.7(16) . . . . ?
N2 C6 C7 C8 -180.0(10) . . . . ?
C6 C7 C8 C9 -1.1(16) . . . . ?
C6 C7 C8 Cl1 -179.9(8) . . . . ?
C7 C8 C9 C10 1.2(17) . . . . ?
Cl1 C8 C9 C10 -180.0(8) . . . . ?
C7 C8 C9 Cl2 -178.8(8) . . . . ?
Cl1 C8 C9 Cl2 0.0(14) . . . . ?
C8 C9 C10 C11 -1.9(16) . . . . ?
Cl2 C9 C10 C11 178.2(8) . . . . ?
N2 C6 C11 C10 179.0(9) . . . . ?
C7 C6 C11 C10 -2.5(16) . . . . ?
N2 C6 C11 N3 0.5(13) . . . . ?
C7 C6 C11 N3 179.0(9) . . . . ?
C9 C10 C11 C6 2.5(15) . . . . ?
C9 C10 C11 N3 -179.2(10) . . . . ?
O2 C12 C13 C14 3(2) . . . . ?
N3 C12 C13 C14 -178.4(13) . . . . ?
O2 C12 C13 N4 -177.1(11) . . . . ?
N3 C12 C13 N4 1.1(13) . . . . ?
N4 C13 C14 C15 0.9(14) . . . . ?
C12 C13 C14 C15 -179.5(13) . . . . ?
C13 C14 C15 C16 0.1(15) . . . . ?
C14 C15 C16 N4 -1.0(16) . . . . ?
C2 C1 N1 C4 0.6(13) . . . . ?
C2 C1 N1 Co1 171.2(10) . . . . ?
C3 C4 N1 C1 -0.4(13) . . . . ?
C5 C4 N1 C1 177.7(10) . . . . ?
C3 C4 N1 Co1 -174.0(8) . . . . ?
C5 C4 N1 Co1 4.2(12) . . . . ?
O1 C5 N2 C6 7.3(18) . . . . ?
C4 C5 N2 C6 -173.8(10) . . . . ?
O1 C5 N2 Co1 -177.4(9) . . . . ?
C4 C5 N2 Co1 1.5(12) . . . . ?
C11 C6 N2 C5 175.1(10) . . . . ?
C7 C6 N2 C5 -3.3(18) . . . . ?
C11 C6 N2 Co1 -0.3(12) . . . . ?
C7 C6 N2 Co1 -178.7(9) . . . . ?
O2 C12 N3 C11 -7.8(18) . . . . ?
C13 C12 N3 C11 174.0(10) . . . . ?
O2 C12 N3 Co1 -177.5(10) . . . . ?
C13 C12 N3 Co1 4.3(12) . . . . ?
C6 C11 N3 C12 -170.4(10) . . . . ?
C10 C11 N3 C12 11.1(16) . . . . ?
C6 C11 N3 Co1 -0.4(11) . . . . ?
C10 C11 N3 Co1 -178.9(8) . . . . ?
C15 C16 N4 C13 1.5(14) . . . . ?
C15 C16 N4 Co1 -171.3(11) . . . . ?
C14 C13 N4 C16 -1.5(13) . . . . ?
C12 C13 N4 C16 178.9(10) . . . . ?
C14 C13 N4 Co1 173.8(8) . . . . ?
C12 C13 N4 Co1 -5.8(12) . . . . ?
C24 C23 N5 C18 177.3(9) . . . . ?
C24 C23 N5 C19 -60.6(12) . . . . ?
C24 C23 N5 C22 58.4(12) . . . . ?
C17 C18 N5 C23 65.6(13) . . . . ?
C17 C18 N5 C19 -55.4(14) . . . . ?
C17 C18 N5 C22 -174.1(11) . . . . ?
C20 C19 N5 C23 -175.8(11) . . . . ?
C20 C19 N5 C18 -54.7(15) . . . . ?
C20 C19 N5 C22 63.9(15) . . . . ?
C21 C22 N5 C23 48.3(14) . . . . ?
C21 C22 N5 C18 -71.5(13) . . . . ?
C21 C22 N5 C19 168.0(11) . . . . ?
C12 N3 Co1 N2 171.0(9) . . . . ?
C11 N3 Co1 N2 0.2(7) . . . . ?
C12 N3 Co1 N4 -6.3(8) . . . . ?
C11 N3 Co1 N4 -177.1(8) . . . . ?
C12 N3 Co1 N1 151(2) . . . . ?
C11 N3 Co1 N1 -20(3) . . . . ?
C5 N2 Co1 N3 -175.7(9) . . . . ?
C6 N2 Co1 N3 0.0(8) . . . . ?
C5 N2 Co1 N4 -160(2) . . . . ?
C6 N2 Co1 N4 15(3) . . . . ?
C5 N2 Co1 N1 0.5(8) . . . . ?
C6 N2 Co1 N1 176.3(8) . . . . ?
C16 N4 Co1 N3 179.0(15) . . . . ?
C13 N4 Co1 N3 6.5(8) . . . . ?
C16 N4 Co1 N2 164(2) . . . . ?
C13 N4 Co1 N2 -9(3) . . . . ?
C16 N4 Co1 N1 3.3(15) . . . . ?
C13 N4 Co1 N1 -169.2(8) . . . . ?
C1 N1 Co1 N3 -153(2) . . . . ?
C4 N1 Co1 N3 17(3) . . . . ?
C1 N1 Co1 N2 -172.9(13) . . . . ?
C4 N1 Co1 N2 -2.6(8) . . . . ?
C1 N1 Co1 N4 3.7(14) . . . . ?
C4 N1 Co1 N4 174.1(8) . . . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.133



