# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_MSU0047
_database_code_depnum_ccdc_archive 'CCDC 1440681'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H32 Cl2 Co N5'
_chemical_formula_sum            'C22 H32 Cl2 Co N5'
_chemical_formula_weight         496.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0081(2)
_cell_length_b                   13.2257(2)
_cell_length_c                   15.1254(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0720(10)
_cell_angle_gamma                90
_cell_volume                     2396.08(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7934
_cell_measurement_theta_min      4.490
_cell_measurement_theta_max      55.766
_exptl_crystal_description       Plates
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, (Sheldick, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_monochromator     graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            17925
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5607
_reflns_number_gt                4540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-II v2013-10.0'
_computing_cell_refinement       'Bruker SAINT v8.32B'
_computing_data_reduction        'Bruker SAINT v8.32B'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_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)+(0.1142P)²+10.0533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5607
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26871(5) 0.35802(5) 0.60172(4) 0.0263(2) Uani 1 1 d . . . . .
Cl1 Cl 0.12381(7) 0.36043(6) 0.70418(6) 0.0162(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14811(9) 0.27212(8) 0.49708(7) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.3052(3) 0.5838(2) 0.6397(2) 0.0127(6) Uani 1 1 d . . . . .
N2 N 0.1863(3) 0.5865(2) 0.5272(2) 0.0146(6) Uani 1 1 d . . . . .
N3 N 0.4311(2) 0.2723(2) 0.7469(2) 0.0126(6) Uani 1 1 d . . . . .
N4 N 0.3622(2) 0.1396(2) 0.6835(2) 0.0121(6) Uani 1 1 d . . . . .
N5 N 0.3958(4) 0.3440(4) 0.5107(3) 0.0368(10) Uani 1 1 d . . . . .
H5A H 0.3805 0.2736 0.4939 0.044 Uiso 1 1 calc R U . . .
C1 C 0.3755(3) 0.4323(3) 0.6974(2) 0.0126(7) Uani 1 1 d . . . . .
C2 C 0.4410(3) 0.3784(3) 0.7603(2) 0.0126(7) Uani 1 1 d . . . . .
C3 C 0.5055(3) 0.4240(3) 0.8292(3) 0.0169(7) Uani 1 1 d . . . . .
H3 H 0.5475 0.3857 0.8710 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5048(3) 0.5298(3) 0.8333(3) 0.0179(8) Uani 1 1 d . . . . .
H4 H 0.5477 0.5621 0.8784 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4414(3) 0.5880(3) 0.7715(3) 0.0153(7) Uani 1 1 d . . . . .
H5 H 0.4417 0.6583 0.7742 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3778(3) 0.5363(3) 0.7056(2) 0.0125(7) Uani 1 1 d . . . . .
C7 C 0.2498(3) 0.5217(3) 0.5784(2) 0.0135(7) Uani 1 1 d . . . . .
C8 C 0.2753(3) 0.6845(3) 0.6278(3) 0.0159(7) Uani 1 1 d . . . . .
H8 H 0.3014 0.7394 0.6615 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2002(3) 0.6858(3) 0.5568(3) 0.0174(8) Uani 1 1 d . . . . .
H9 H 0.1644 0.7427 0.5322 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3564(3) 0.2414(3) 0.6805(2) 0.0126(7) Uani 1 1 d . . . . .
C11 C 0.4828(3) 0.1912(3) 0.7900(2) 0.0152(7) Uani 1 1 d . . . . .
H11 H 0.5368 0.1937 0.8371 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4395(3) 0.1077(3) 0.7501(2) 0.0144(7) Uani 1 1 d . . . . .
H12 H 0.4579 0.0412 0.7645 0.017 Uiso 1 1 calc R U . . .
C13 C 0.2946(3) 0.0711(3) 0.6251(3) 0.0152(7) Uani 1 1 d . . . . .
H13A H 0.2253 0.1046 0.6057 0.018 Uiso 1 1 calc R U . . .
H13B H 0.2761 0.0115 0.6585 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3534(3) 0.0385(3) 0.5443(3) 0.0209(8) Uani 1 1 d . . . . .
H14A H 0.4160 -0.0049 0.5626 0.025 Uiso 1 1 calc R U . . .
H14B H 0.3822 0.0975 0.5155 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2737(4) -0.0180(4) 0.4793(3) 0.0255(9) Uani 1 1 d . . . . .
H15A H 0.2097 0.0248 0.4638 0.031 Uiso 1 1 calc R U . . .
H15B H 0.2469 -0.0778 0.5083 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3252(4) -0.0500(4) 0.3948(3) 0.0349(11) Uani 1 1 d . . . . .
H16A H 0.2681 -0.0767 0.3536 0.052 Uiso 1 1 calc R U . . .
H16B H 0.3806 -0.1011 0.4084 0.052 Uiso 1 1 calc R U . . .
H16C H 0.3594 0.0074 0.3689 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1152(3) 0.5583(3) 0.4480(3) 0.0180(8) Uani 1 1 d . . . . .
H17A H 0.0448 0.5942 0.4486 0.022 Uiso 1 1 calc R U . . .
H17B H 0.0993 0.4865 0.4503 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1677(3) 0.5817(3) 0.3619(3) 0.0227(8) Uani 1 1 d . . . . .
H18A H 0.1210 0.5528 0.3134 0.027 Uiso 1 1 calc R U . . .
H18B H 0.2396 0.5482 0.3631 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1845(4) 0.6940(4) 0.3428(3) 0.0289(10) Uani 1 1 d . . . . .
H19A H 0.1149 0.7298 0.3487 0.035 Uiso 1 1 calc R U . . .
H19B H 0.2399 0.7215 0.3859 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2222(6) 0.7106(5) 0.2503(4) 0.0547(18) Uani 1 1 d . . . . .
H20A H 0.1658 0.6864 0.2074 0.082 Uiso 1 1 calc R U . . .
H20B H 0.2905 0.6744 0.2440 0.082 Uiso 1 1 calc R U . . .
H20C H 0.2342 0.7814 0.2411 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5141(4) 0.3295(5) 0.5432(4) 0.0429(14) Uani 1 1 d . . . . .
H21A H 0.5439 0.3922 0.5665 0.064 Uiso 1 1 calc R U . . .
H21B H 0.5563 0.3078 0.4951 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5186 0.2792 0.5890 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3829(6) 0.3847(7) 0.4259(4) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.3049 0.3888 0.4074 0.100 Uiso 1 1 calc R U . . .
H22B H 0.4199 0.3423 0.3856 0.100 Uiso 1 1 calc R U . . .
H22C H 0.4150 0.4512 0.4261 0.100 Uiso 1 1 calc R U . . .


_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 C1 2.107(4) . ?
Co1 N5 2.134(4) . ?
Co1 C10 2.174(4) . ?
Co1 C7 2.203(4) . ?
Co1 Cl2 2.3596(11) . ?
Co1 Cl1 2.4111(11) . ?
N1 C7 1.374(5) . ?
N1 C8 1.388(5) . ?
N1 C6 1.423(5) . ?
N2 C7 1.354(5) . ?
N2 C9 1.394(5) . ?
N2 C17 1.469(5) . ?
N3 C10 1.361(5) . ?
N3 C11 1.380(5) . ?
N3 C2 1.423(5) . ?
N4 C10 1.349(5) . ?
N4 C12 1.386(5) . ?
N4 C13 1.469(5) . ?
N5 C22 1.390(7) . ?
N5 C21 1.482(6) . ?
N5 H5A 0.9800 . ?
C1 C6 1.381(5) . ?
C1 C2 1.388(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.401(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C8 C9 1.352(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.345(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.518(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.519(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.530(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 N5 93.18(16) . . ?
C1 Co1 C10 72.95(14) . . ?
N5 Co1 C10 87.22(15) . . ?
C1 Co1 C7 72.70(14) . . ?
N5 Co1 C7 92.99(17) . . ?
C10 Co1 C7 145.61(14) . . ?
C1 Co1 Cl2 178.66(11) . . ?
N5 Co1 Cl2 87.63(13) . . ?
C10 Co1 Cl2 106.04(10) . . ?
C7 Co1 Cl2 108.33(10) . . ?
C1 Co1 Cl1 89.07(10) . . ?
N5 Co1 Cl1 175.78(15) . . ?
C10 Co1 Cl1 90.02(10) . . ?
C7 Co1 Cl1 91.09(10) . . ?
Cl2 Co1 Cl1 90.06(4) . . ?
C7 N1 C8 112.1(3) . . ?
C7 N1 C6 116.9(3) . . ?
C8 N1 C6 130.9(3) . . ?
C7 N2 C9 111.3(3) . . ?
C7 N2 C17 125.3(3) . . ?
C9 N2 C17 123.4(3) . . ?
C10 N3 C11 111.5(3) . . ?
C10 N3 C2 116.4(3) . . ?
C11 N3 C2 132.0(3) . . ?
C10 N4 C12 111.0(3) . . ?
C10 N4 C13 124.8(3) . . ?
C12 N4 C13 124.2(3) . . ?
C22 N5 C21 113.4(5) . . ?
C22 N5 Co1 121.6(4) . . ?
C21 N5 Co1 120.7(3) . . ?
C22 N5 H5A 96.9 . . ?
C21 N5 H5A 96.9 . . ?
Co1 N5 H5A 96.9 . . ?
C6 C1 C2 116.3(3) . . ?
C6 C1 Co1 122.2(3) . . ?
C2 C1 Co1 121.3(3) . . ?
C1 C2 C3 123.4(3) . . ?
C1 C2 N3 111.8(3) . . ?
C3 C2 N3 124.8(3) . . ?
C2 C3 C4 117.4(4) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C1 C6 C5 124.1(3) . . ?
C1 C6 N1 111.7(3) . . ?
C5 C6 N1 124.2(3) . . ?
N2 C7 N1 103.6(3) . . ?
N2 C7 Co1 139.6(3) . . ?
N1 C7 Co1 116.1(2) . . ?
C9 C8 N1 105.6(3) . . ?
C9 C8 H8 127.2 . . ?
N1 C8 H8 127.2 . . ?
C8 C9 N2 107.5(3) . . ?
C8 C9 H9 126.3 . . ?
N2 C9 H9 126.3 . . ?
N4 C10 N3 104.2(3) . . ?
N4 C10 Co1 138.4(3) . . ?
N3 C10 Co1 117.4(3) . . ?
C12 C11 N3 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N3 C11 H11 126.9 . . ?
C11 C12 N4 107.1(3) . . ?
C11 C12 H12 126.4 . . ?
N4 C12 H12 126.4 . . ?
N4 C13 C14 113.0(3) . . ?
N4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 110.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 113.9(4) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 113.3(3) . . ?
N2 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 115.4(4) . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 111.6(4) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
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 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C6 C1 C2 C3 0.7(5) . . . . ?
Co1 C1 C2 C3 -174.4(3) . . . . ?
C6 C1 C2 N3 178.9(3) . . . . ?
Co1 C1 C2 N3 3.8(4) . . . . ?
C10 N3 C2 C1 -3.9(5) . . . . ?
C11 N3 C2 C1 177.1(4) . . . . ?
C10 N3 C2 C3 174.3(3) . . . . ?
C11 N3 C2 C3 -4.7(6) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
N3 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
Co1 C1 C6 C5 175.6(3) . . . . ?
C2 C1 C6 N1 -178.2(3) . . . . ?
Co1 C1 C6 N1 -3.1(4) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C5 C6 N1 177.4(3) . . . . ?
C7 N1 C6 C1 -2.5(4) . . . . ?
C8 N1 C6 C1 174.2(3) . . . . ?
C7 N1 C6 C5 178.8(3) . . . . ?
C8 N1 C6 C5 -4.5(6) . . . . ?
C9 N2 C7 N1 -1.0(4) . . . . ?
C17 N2 C7 N1 176.3(3) . . . . ?
C9 N2 C7 Co1 167.5(3) . . . . ?
C17 N2 C7 Co1 -15.1(6) . . . . ?
C8 N1 C7 N2 1.0(4) . . . . ?
C6 N1 C7 N2 178.3(3) . . . . ?
C8 N1 C7 Co1 -170.7(2) . . . . ?
C6 N1 C7 Co1 6.6(4) . . . . ?
C7 N1 C8 C9 -0.6(4) . . . . ?
C6 N1 C8 C9 -177.4(4) . . . . ?
N1 C8 C9 N2 0.0(4) . . . . ?
C7 N2 C9 C8 0.7(4) . . . . ?
C17 N2 C9 C8 -176.7(3) . . . . ?
C12 N4 C10 N3 -0.3(4) . . . . ?
C13 N4 C10 N3 178.7(3) . . . . ?
C12 N4 C10 Co1 177.9(3) . . . . ?
C13 N4 C10 Co1 -3.0(6) . . . . ?
C11 N3 C10 N4 0.3(4) . . . . ?
C2 N3 C10 N4 -178.8(3) . . . . ?
C11 N3 C10 Co1 -178.4(2) . . . . ?
C2 N3 C10 Co1 2.5(4) . . . . ?
C10 N3 C11 C12 -0.2(4) . . . . ?
C2 N3 C11 C12 178.8(4) . . . . ?
N3 C11 C12 N4 0.0(4) . . . . ?
C10 N4 C12 C11 0.2(4) . . . . ?
C13 N4 C12 C11 -178.9(3) . . . . ?
C10 N4 C13 C14 94.6(4) . . . . ?
C12 N4 C13 C14 -86.5(4) . . . . ?
N4 C13 C14 C15 -170.9(3) . . . . ?
C13 C14 C15 C16 177.9(4) . . . . ?
C7 N2 C17 C18 -100.7(4) . . . . ?
C9 N2 C17 C18 76.3(5) . . . . ?
N2 C17 C18 C19 -66.0(5) . . . . ?
C17 C18 C19 C20 -172.2(4) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.147

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_SWR278
_database_code_depnum_ccdc_archive 'CCDC 1440682'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 Cl3 Co I N4 O2'

_chemical_formula_sum            'C26 H33 Cl3 Co I N4 O2'
_chemical_formula_weight         725.74

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4464(3)
_cell_length_b                   10.4389(4)
_cell_length_c                   18.6009(7)
_cell_angle_alpha                94.144(2)
_cell_angle_beta                 99.879(2)
_cell_angle_gamma                110.932(2)
_cell_volume                     1493.13(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3705
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      25.939


_exptl_crystal_description       Tablet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.907
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7253
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_process_details   'SADABS, (Sheldick, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_monochromator     graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            8785
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             5318
_reflns_number_gt                4578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-II v2014-5.0'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_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)+(0.0376P)²+4.4324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5318
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.21787(7) 0.67590(6) 0.83772(3) 0.01524(14) Uani 1 1 d . . . . .
Cl1 Cl -0.3209(2) 0.11226(17) 0.44437(9) 0.0481(4) Uani 1 1 d . . . . .
Cl2 Cl 0.03891(19) 0.20982(17) 0.43630(9) 0.0517(4) Uani 1 1 d . . . . .
Cl3 Cl -0.1920(2) -0.06629(15) 0.36796(9) 0.0508(4) Uani 1 1 d . . . . .
I1 I 1.17610(4) 0.90212(3) 0.81356(2) 0.01873(10) Uani 1 1 d . . . . .
O1 O 1.2237(4) 0.6427(3) 0.73104(17) 0.0208(7) Uani 1 1 d . . . . .
O2 O 1.2439(4) 0.5034(3) 0.85687(18) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.9141(5) 0.5965(4) 0.8956(2) 0.0199(8) Uani 1 1 d . . . . .
N2 N 0.8163(5) 0.5248(4) 0.7796(2) 0.0218(9) Uani 1 1 d . . . . .
N3 N 1.5036(4) 0.8159(4) 0.9557(2) 0.0175(8) Uani 1 1 d . . . . .
N4 N 1.6227(4) 0.8200(4) 0.8627(2) 0.0191(8) Uani 1 1 d . . . . .
C1 C 1.2085(6) 0.7126(4) 0.9367(2) 0.0170(9) Uani 1 1 d . . . . .
C2 C 1.0512(6) 0.6640(4) 0.9582(3) 0.0199(10) Uani 1 1 d . . . . .
C3 C 1.0400(6) 0.6804(5) 1.0312(3) 0.0249(11) Uani 1 1 d . . . . .
H3A H 0.9316 0.6451 1.0455 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1934(6) 0.7504(5) 1.0830(3) 0.0241(10) Uani 1 1 d . . . . .
H4A H 1.1880 0.7641 1.1335 0.029 Uiso 1 1 calc R U . . .
C5 C 1.3549(6) 0.8014(5) 1.0637(3) 0.0226(10) Uani 1 1 d . . . . .
H5A H 1.4584 0.8491 1.0999 0.027 Uiso 1 1 calc R U . . .
C6 C 1.3576(5) 0.7797(4) 0.9902(3) 0.0181(9) Uani 1 1 d . . . . .
C7 C 1.4662(6) 0.7781(4) 0.8810(3) 0.0186(10) Uani 1 1 d . . . . .
C8 C 1.6815(6) 0.8811(5) 0.9837(3) 0.0226(10) Uani 1 1 d . . . . .
H8A H 1.7387 0.9167 1.0337 0.027 Uiso 1 1 calc R U . . .
C9 C 1.7549(6) 0.8829(5) 0.9249(3) 0.0253(11) Uani 1 1 d . . . . .
H9A H 1.8756 0.9205 0.9256 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9664(6) 0.5895(4) 0.8305(3) 0.0182(9) Uani 1 1 d . . . . .
C11 C 0.7372(6) 0.5395(5) 0.8857(3) 0.0262(11) Uani 1 1 d . . . . .
H11A H 0.6713 0.5336 0.9228 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6752(6) 0.4938(5) 0.8136(3) 0.0265(11) Uani 1 1 d . . . . .
H12A H 0.5565 0.4484 0.7899 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8123(6) 0.4956(6) 0.7009(3) 0.0313(12) Uani 1 1 d . . . . .
H13A H 0.8809 0.4374 0.6951 0.038 Uiso 1 1 calc R U . . .
H13B H 0.8704 0.5843 0.6833 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6365(6) 0.4245(5) 0.6527(3) 0.0306(12) Uani 1 1 d . . . . .
H14A H 0.5686 0.4842 0.6556 0.037 Uiso 1 1 calc R U . . .
H14B H 0.5754 0.3369 0.6706 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6463(7) 0.3932(6) 0.5733(3) 0.0339(12) Uani 1 1 d . . . . .
H15A H 0.7087 0.4812 0.5560 0.041 Uiso 1 1 calc R U . . .
H15B H 0.7149 0.3340 0.5710 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4723(7) 0.3217(6) 0.5221(3) 0.0403(14) Uani 1 1 d . . . . .
H16A H 0.4884 0.3047 0.4719 0.060 Uiso 1 1 calc R U . . .
H16B H 0.4107 0.2333 0.5380 0.060 Uiso 1 1 calc R U . . .
H16C H 0.4045 0.3806 0.5231 0.060 Uiso 1 1 calc R U . . .
C17 C 1.6517(6) 0.8119(5) 0.7880(3) 0.0235(10) Uani 1 1 d . . . . .
H17A H 1.5474 0.7416 0.7549 0.028 Uiso 1 1 calc R U . . .
H17B H 1.7503 0.7822 0.7870 0.028 Uiso 1 1 calc R U . . .
C18 C 1.6904(7) 0.9512(5) 0.7600(3) 0.0298(12) Uani 1 1 d . . . . .
H18A H 1.5881 0.9773 0.7577 0.036 Uiso 1 1 calc R U . . .
H18B H 1.7889 1.0228 0.7953 0.036 Uiso 1 1 calc R U . . .
C19 C 1.7342(7) 0.9488(6) 0.6847(3) 0.0378(13) Uani 1 1 d . . . . .
H19A H 1.6364 0.8764 0.6493 0.045 Uiso 1 1 calc R U . . .
H19B H 1.8376 0.9241 0.6870 0.045 Uiso 1 1 calc R U . . .
C20 C 1.7703(8) 1.0890(7) 0.6567(4) 0.0509(17) Uani 1 1 d . . . . .
H20A H 1.7981 1.0832 0.6078 0.076 Uiso 1 1 calc R U . . .
H20B H 1.6674 1.1129 0.6534 0.076 Uiso 1 1 calc R U . . .
H20C H 1.8685 1.1606 0.6910 0.076 Uiso 1 1 calc R U . . .
C21 C 1.2130(6) 0.5291(5) 0.6984(3) 0.0218(10) Uani 1 1 d . . . . .
C22 C 1.2321(5) 0.4100(5) 0.8085(3) 0.0210(10) Uani 1 1 d . . . . .
C23 C 1.2135(6) 0.4137(5) 0.7324(3) 0.0227(10) Uani 1 1 d . . . . .
H23A H 1.2003 0.3322 0.7017 0.027 Uiso 1 1 calc R U . . .
C24 C 1.1981(7) 0.5197(5) 0.6156(3) 0.0301(11) Uani 1 1 d . . . . .
H24A H 1.1905 0.4277 0.5957 0.045 Uiso 1 1 calc R U . . .
H24B H 1.0937 0.5346 0.5929 0.045 Uiso 1 1 calc R U . . .
H24C H 1.3005 0.5907 0.6049 0.045 Uiso 1 1 calc R U . . .
C25 C 1.2414(7) 0.2789(5) 0.8361(3) 0.0315(12) Uani 1 1 d . . . . .
H25A H 1.2310 0.2117 0.7942 0.047 Uiso 1 1 calc R U . . .
H25B H 1.3527 0.3014 0.8704 0.047 Uiso 1 1 calc R U . . .
H25C H 1.1465 0.2390 0.8616 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1721(7) 0.1068(5) 0.3897(3) 0.0330(12) Uani 1 1 d . . . . .
H26A H -0.1994 0.1435 0.3429 0.040 Uiso 1 1 calc R U . . .


_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 C1 1.874(5) . ?
Co1 O2 1.941(3) . ?
Co1 C10 1.965(4) . ?
Co1 C7 1.971(4) . ?
Co1 O1 2.002(3) . ?
Co1 I1 2.5685(6) . ?
Cl1 C26 1.760(6) . ?
Cl2 C26 1.746(6) . ?
Cl3 C26 1.764(5) . ?
O1 C21 1.258(6) . ?
O2 C22 1.243(6) . ?
N1 C10 1.364(6) . ?
N1 C11 1.370(6) . ?
N1 C2 1.424(6) . ?
N2 C10 1.359(6) . ?
N2 C12 1.392(6) . ?
N2 C13 1.465(6) . ?
N3 C7 1.368(6) . ?
N3 C8 1.393(6) . ?
N3 C6 1.430(6) . ?
N4 C7 1.348(6) . ?
N4 C9 1.393(6) . ?
N4 C17 1.453(6) . ?
C1 C6 1.380(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.380(7) . ?
C3 C4 1.391(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5A 0.9500 . ?
C8 C9 1.345(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.337(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.490(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.509(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.402(6) . ?
C21 C24 1.516(7) . ?
C22 C23 1.401(7) . ?
C22 C25 1.520(6) . ?
C23 H23A 0.9500 . ?
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 1.0000 . ?

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
C1 Co1 O2 89.48(16) . . ?
C1 Co1 C10 80.09(19) . . ?
O2 Co1 C10 90.68(15) . . ?
C1 Co1 C7 79.84(19) . . ?
O2 Co1 C7 89.85(15) . . ?
C10 Co1 C7 159.9(2) . . ?
C1 Co1 O1 177.62(15) . . ?
O2 Co1 O1 92.81(13) . . ?
C10 Co1 O1 99.20(16) . . ?
C7 Co1 O1 100.83(16) . . ?
C1 Co1 I1 89.73(12) . . ?
O2 Co1 I1 178.52(9) . . ?
C10 Co1 I1 87.96(12) . . ?
C7 Co1 I1 91.23(12) . . ?
O1 Co1 I1 87.98(9) . . ?
C21 O1 Co1 124.1(3) . . ?
C22 O2 Co1 124.7(3) . . ?
C10 N1 C11 111.6(4) . . ?
C10 N1 C2 114.6(4) . . ?
C11 N1 C2 133.7(4) . . ?
C10 N2 C12 110.0(4) . . ?
C10 N2 C13 122.6(4) . . ?
C12 N2 C13 127.4(4) . . ?
C7 N3 C8 111.8(4) . . ?
C7 N3 C6 115.7(4) . . ?
C8 N3 C6 132.5(4) . . ?
C7 N4 C9 110.8(4) . . ?
C7 N4 C17 125.3(4) . . ?
C9 N4 C17 123.7(4) . . ?
C6 C1 C2 118.6(4) . . ?
C6 C1 Co1 121.2(3) . . ?
C2 C1 Co1 120.0(3) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 N1 128.0(4) . . ?
C1 C2 N1 110.2(4) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 H5A 121.4 . . ?
C4 C5 H5A 121.4 . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 N3 128.8(4) . . ?
C1 C6 N3 108.8(4) . . ?
N4 C7 N3 104.1(4) . . ?
N4 C7 Co1 141.4(4) . . ?
N3 C7 Co1 114.4(3) . . ?
C9 C8 N3 105.3(4) . . ?
C9 C8 H8A 127.4 . . ?
N3 C8 H8A 127.4 . . ?
C8 C9 N4 107.9(4) . . ?
C8 C9 H9A 126.0 . . ?
N4 C9 H9A 126.0 . . ?
N2 C10 N1 104.2(4) . . ?
N2 C10 Co1 140.7(4) . . ?
N1 C10 Co1 115.0(3) . . ?
C12 C11 N1 106.6(4) . . ?
C12 C11 H11A 126.7 . . ?
N1 C11 H11A 126.7 . . ?
C11 C12 N2 107.6(4) . . ?
C11 C12 H12A 126.2 . . ?
N2 C12 H12A 126.2 . . ?
N2 C13 C14 115.5(4) . . ?
N2 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 111.6(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 113.8(5) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 111.4(4) . . ?
N4 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 112.6(4) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 112.0(5) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
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 . . ?
O1 C21 C23 125.3(4) . . ?
O1 C21 C24 115.9(4) . . ?
C23 C21 C24 118.8(4) . . ?
O2 C22 C23 127.2(4) . . ?
O2 C22 C25 115.4(4) . . ?
C23 C22 C25 117.4(4) . . ?
C22 C23 C21 124.6(4) . . ?
C22 C23 H23A 117.7 . . ?
C21 C23 H23A 117.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl2 C26 Cl1 110.1(3) . . ?
Cl2 C26 Cl3 110.6(3) . . ?
Cl1 C26 Cl3 109.4(3) . . ?
Cl2 C26 H26A 108.9 . . ?
Cl1 C26 H26A 108.9 . . ?
Cl3 C26 H26A 108.9 . . ?

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
O2 Co1 C1 C6 87.3(3) . . . . ?
C10 Co1 C1 C6 178.1(4) . . . . ?
C7 Co1 C1 C6 -2.7(3) . . . . ?
I1 Co1 C1 C6 -94.0(3) . . . . ?
O2 Co1 C1 C2 -88.3(3) . . . . ?
C10 Co1 C1 C2 2.5(3) . . . . ?
C7 Co1 C1 C2 -178.3(4) . . . . ?
I1 Co1 C1 C2 90.4(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
Co1 C1 C2 C3 175.4(3) . . . . ?
C6 C1 C2 N1 -179.1(4) . . . . ?
Co1 C1 C2 N1 -3.4(5) . . . . ?
C10 N1 C2 C3 -176.3(4) . . . . ?
C11 N1 C2 C3 6.2(8) . . . . ?
C10 N1 C2 C1 2.5(5) . . . . ?
C11 N1 C2 C1 -175.0(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
N1 C2 C3 C4 179.8(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C4 C5 C6 N3 -177.5(4) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
Co1 C1 C6 C5 -176.5(3) . . . . ?
C2 C1 C6 N3 177.9(4) . . . . ?
Co1 C1 C6 N3 2.3(5) . . . . ?
C7 N3 C6 C5 178.7(4) . . . . ?
C8 N3 C6 C5 0.2(8) . . . . ?
C7 N3 C6 C1 0.0(5) . . . . ?
C8 N3 C6 C1 -178.5(4) . . . . ?
C9 N4 C7 N3 -0.1(5) . . . . ?
C17 N4 C7 N3 -175.4(4) . . . . ?
C9 N4 C7 Co1 -175.1(4) . . . . ?
C17 N4 C7 Co1 9.7(7) . . . . ?
C8 N3 C7 N4 0.2(5) . . . . ?
C6 N3 C7 N4 -178.5(3) . . . . ?
C8 N3 C7 Co1 176.8(3) . . . . ?
C6 N3 C7 Co1 -2.0(5) . . . . ?
C7 N3 C8 C9 -0.2(5) . . . . ?
C6 N3 C8 C9 178.2(4) . . . . ?
N3 C8 C9 N4 0.1(5) . . . . ?
C7 N4 C9 C8 0.0(5) . . . . ?
C17 N4 C9 C8 175.3(4) . . . . ?
C12 N2 C10 N1 0.3(5) . . . . ?
C13 N2 C10 N1 180.0(4) . . . . ?
C12 N2 C10 Co1 -176.9(4) . . . . ?
C13 N2 C10 Co1 2.7(7) . . . . ?
C11 N1 C10 N2 -0.7(5) . . . . ?
C2 N1 C10 N2 -178.8(3) . . . . ?
C11 N1 C10 Co1 177.4(3) . . . . ?
C2 N1 C10 Co1 -0.7(5) . . . . ?
C10 N1 C11 C12 0.8(5) . . . . ?
C2 N1 C11 C12 178.4(4) . . . . ?
N1 C11 C12 N2 -0.6(5) . . . . ?
C10 N2 C12 C11 0.2(5) . . . . ?
C13 N2 C12 C11 -179.4(4) . . . . ?
C10 N2 C13 C14 -179.7(4) . . . . ?
C12 N2 C13 C14 -0.1(7) . . . . ?
N2 C13 C14 C15 -177.4(4) . . . . ?
C13 C14 C15 C16 -179.9(5) . . . . ?
C7 N4 C17 C18 99.7(5) . . . . ?
C9 N4 C17 C18 -74.9(5) . . . . ?
N4 C17 C18 C19 175.8(4) . . . . ?
C17 C18 C19 C20 179.2(5) . . . . ?
Co1 O1 C21 C23 -7.0(6) . . . . ?
Co1 O1 C21 C24 172.9(3) . . . . ?
Co1 O2 C22 C23 6.0(6) . . . . ?
Co1 O2 C22 C25 -174.8(3) . . . . ?
O2 C22 C23 C21 3.1(8) . . . . ?
C25 C22 C23 C21 -176.1(4) . . . . ?
O1 C21 C23 C22 -2.3(7) . . . . ?
C24 C21 C23 C22 177.8(4) . . . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3

