# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536062'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 Br2 Co N4'
_chemical_formula_weight         629.30

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

loop_
_symmetry_equiv_pos_as_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                   13.1235(15)
_cell_length_b                   14.7508(8)
_cell_length_c                   14.4264(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.150(9)
_cell_angle_gamma                90.00
_cell_volume                     2668.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4091
_cell_measurement_theta_min      3.5270
_cell_measurement_theta_max      27.8940

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4064
_exptl_absorpt_correction_T_max  0.7110
_exptl_absorpt_process_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.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16564
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5251
_reflns_number_gt                3929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.0595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5251
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73724(3) 0.13669(2) 0.43297(2) 0.02856(11) Uani 1 1 d . . .
Br2 Br 0.68870(3) 0.05336(2) 0.15699(2) 0.03460(12) Uani 1 1 d . . .
Co3 Co 0.67575(4) 0.17359(3) 0.26342(3) 0.02191(13) Uani 1 1 d . . .
N1 N 0.4993(2) 0.16417(16) 0.24792(17) 0.0205(6) Uani 1 1 d . . .
N2 N 0.6134(2) 0.29188(16) 0.20115(16) 0.0205(6) Uani 1 1 d . . .
N3 N 0.8181(2) 0.25235(16) 0.25110(17) 0.0229(7) Uani 1 1 d . . .
C1 C 0.4456(3) 0.2355(2) 0.2116(2) 0.0222(8) Uani 1 1 d . . .
C2 C 0.6777(3) 0.3528(2) 0.1789(2) 0.0227(8) Uani 1 1 d . . .
C3 C 0.4346(3) 0.0913(2) 0.3719(2) 0.0268(8) Uani 1 1 d . . .
C4 C 0.4436(3) 0.0906(2) 0.2783(2) 0.0243(8) Uani 1 1 d . . .
C5 C 0.7918(3) 0.3262(2) 0.2030(2) 0.0226(8) Uani 1 1 d . . .
C6 C 0.6383(3) 0.4362(2) 0.1391(2) 0.0289(9) Uani 1 1 d . . .
H6A H 0.6838 0.4790 0.1219 0.035 Uiso 1 1 calc R . .
C7 C 0.4012(3) 0.0203(2) 0.2135(2) 0.0276(8) Uani 1 1 d . . .
C8 C 0.5093(3) 0.3094(2) 0.1853(2) 0.0222(8) Uani 1 1 d . . .
C9 C 0.4660(3) 0.3926(2) 0.1477(2) 0.0280(9) Uani 1 1 d . . .
H9A H 0.3927 0.4056 0.1380 0.034 Uiso 1 1 calc R . .
C10 C 0.3301(3) 0.2496(2) 0.1952(3) 0.0339(9) Uani 1 1 d . . .
H10A H 0.2993 0.1956 0.2160 0.051 Uiso 1 1 calc R . .
H10B H 0.2954 0.2604 0.1260 0.051 Uiso 1 1 calc R . .
H10C H 0.3192 0.3022 0.2327 0.051 Uiso 1 1 calc R . .
C11 C 0.3898(3) 0.0165(2) 0.4022(2) 0.0341(9) Uani 1 1 d . . .
H11A H 0.3849 0.0148 0.4665 0.041 Uiso 1 1 calc R . .
C12 C 0.9869(3) 0.2492(2) 0.3785(3) 0.0343(9) Uani 1 1 d . . .
C13 C 0.9415(3) 0.3092(2) 0.4403(2) 0.0385(10) Uani 1 1 d . . .
H13A H 0.8678 0.3250 0.4048 0.058 Uiso 1 1 calc R . .
H13B H 0.9842 0.3647 0.4564 0.058 Uiso 1 1 calc R . .
H13C H 0.9429 0.2772 0.5002 0.058 Uiso 1 1 calc R . .
C14 C 0.4664(3) 0.1724(2) 0.4363(2) 0.0324(9) Uani 1 1 d . . .
H14A H 0.4538 0.1602 0.4988 0.049 Uiso 1 1 calc R . .
H14B H 0.4240 0.2249 0.4056 0.049 Uiso 1 1 calc R . .
H14C H 0.5423 0.1851 0.4468 0.049 Uiso 1 1 calc R . .
C15 C 0.5324(4) 0.4555(2) 0.1250(2) 0.0324(9) Uani 1 1 d . . .
H15A H 0.5047 0.5127 0.0994 0.039 Uiso 1 1 calc R . .
C16 C 0.3559(3) -0.0526(2) 0.2475(3) 0.0352(9) Uani 1 1 d . . .
H16A H 0.3267 -0.1016 0.2052 0.042 Uiso 1 1 calc R . .
C17 C 0.8668(3) 0.3862(2) 0.1715(3) 0.0342(9) Uani 1 1 d . . .
H17A H 0.9386 0.3600 0.1925 0.051 Uiso 1 1 calc R . .
H17B H 0.8678 0.4463 0.2007 0.051 Uiso 1 1 calc R . .
H17C H 0.8433 0.3917 0.1007 0.051 Uiso 1 1 calc R . .
C18 C 0.9284(3) 0.2254(2) 0.2845(2) 0.0273(8) Uani 1 1 d . . .
C19 C 0.4017(4) 0.0236(2) 0.1096(2) 0.0390(10) Uani 1 1 d . . .
H19A H 0.3684 -0.0315 0.0761 0.059 Uiso 1 1 calc R . .
H19B H 0.4754 0.0276 0.1071 0.059 Uiso 1 1 calc R . .
H19C H 0.3617 0.0768 0.0778 0.059 Uiso 1 1 calc R . .
C20 C 0.3528(3) -0.0545(2) 0.3421(3) 0.0379(10) Uani 1 1 d . . .
H20A H 0.3245 -0.1060 0.3655 0.045 Uiso 1 1 calc R . .
C21 C 0.9748(4) 0.1753(2) 0.2245(3) 0.0372(10) Uani 1 1 d . . .
C22 C 0.9168(4) 0.1587(3) 0.1198(3) 0.0496(12) Uani 1 1 d . . .
H22A H 0.8450 0.1847 0.1043 0.074 Uiso 1 1 calc R . .
H22B H 0.9116 0.0933 0.1073 0.074 Uiso 1 1 calc R . .
H22C H 0.9559 0.1872 0.0792 0.074 Uiso 1 1 calc R . .
C24 C 1.0914(4) 0.2187(3) 0.4143(3) 0.0516(12) Uani 1 1 d . . .
H24A H 1.1324 0.2350 0.4781 0.062 Uiso 1 1 calc R . .
C26 C 1.0792(4) 0.1450(3) 0.2652(4) 0.0536(13) Uani 1 1 d . . .
H26A H 1.1115 0.1092 0.2268 0.064 Uiso 1 1 calc R . .
C27 C 1.1365(4) 0.1652(3) 0.3585(4) 0.0592(13) Uani 1 1 d . . .
H27A H 1.2069 0.1426 0.3847 0.071 Uiso 1 1 calc R . .
N4 N 0.4315(4) 0.4226(3) 0.3778(3) 0.0652(13) Uani 1 1 d . . .
C28 C 0.5198(5) 0.4146(3) 0.4120(3) 0.0469(12) Uani 1 1 d . . .
C29 C 0.6342(4) 0.4053(3) 0.4575(4) 0.0686(15) Uani 1 1 d . . .
H29A H 0.6529 0.4295 0.5237 0.103 Uiso 1 1 calc R . .
H29B H 0.6727 0.4391 0.4198 0.103 Uiso 1 1 calc R . .
H29C H 0.6541 0.3411 0.4597 0.103 Uiso 1 1 calc R . .


_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
Br1 Co3 2.4013(5) . ?
Br2 Co3 2.3844(5) . ?
Co3 N2 2.022(2) . ?
Co3 N3 2.251(3) . ?
Co3 N1 2.264(3) . ?
N1 C1 1.289(4) . ?
N1 C4 1.447(4) . ?
N2 C2 1.336(4) . ?
N2 C8 1.341(4) . ?
N3 C5 1.283(4) . ?
N3 C18 1.440(5) . ?
C1 C10 1.478(5) . ?
C1 C8 1.489(4) . ?
C2 C6 1.391(4) . ?
C2 C5 1.486(5) . ?
C3 C11 1.380(5) . ?
C3 C4 1.390(4) . ?
C3 C14 1.497(5) . ?
C4 C7 1.396(4) . ?
C5 C17 1.491(5) . ?
C6 C15 1.374(5) . ?
C7 C16 1.387(5) . ?
C7 C19 1.502(4) . ?
C8 C9 1.394(4) . ?
C9 C15 1.377(5) . ?
C11 C20 1.355(5) . ?
C12 C24 1.390(6) . ?
C12 C18 1.392(5) . ?
C12 C13 1.499(5) . ?
C16 C20 1.378(5) . ?
C18 C21 1.405(5) . ?
C21 C26 1.396(6) . ?
C21 C22 1.498(6) . ?
C24 C27 1.379(6) . ?
C26 C27 1.367(6) . ?
N4 C28 1.124(6) . ?
C28 C29 1.457(7) . ?

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
N2 Co3 N3 75.90(11) . . ?
N2 Co3 N1 74.97(11) . . ?
N3 Co3 N1 150.73(9) . . ?
N2 Co3 Br2 116.88(7) . . ?
N3 Co3 Br2 96.58(6) . . ?
N1 Co3 Br2 98.96(6) . . ?
N2 Co3 Br1 128.21(7) . . ?
N3 Co3 Br1 99.20(7) . . ?
N1 Co3 Br1 96.52(6) . . ?
Br2 Co3 Br1 114.90(2) . . ?
C1 N1 C4 118.1(3) . . ?
C1 N1 Co3 114.3(2) . . ?
C4 N1 Co3 127.6(2) . . ?
C2 N2 C8 120.9(3) . . ?
C2 N2 Co3 119.0(2) . . ?
C8 N2 Co3 120.0(2) . . ?
C5 N3 C18 120.0(3) . . ?
C5 N3 Co3 112.5(3) . . ?
C18 N3 Co3 127.32(19) . . ?
N1 C1 C10 126.3(3) . . ?
N1 C1 C8 114.8(3) . . ?
C10 C1 C8 118.8(3) . . ?
N2 C2 C6 120.7(4) . . ?
N2 C2 C5 115.5(3) . . ?
C6 C2 C5 123.8(3) . . ?
C11 C3 C4 117.9(3) . . ?
C11 C3 C14 120.6(3) . . ?
C4 C3 C14 121.4(3) . . ?
C3 C4 C7 121.7(3) . . ?
C3 C4 N1 118.9(3) . . ?
C7 C4 N1 119.4(3) . . ?
N3 C5 C2 116.3(3) . . ?
N3 C5 C17 124.9(4) . . ?
C2 C5 C17 118.8(3) . . ?
C15 C6 C2 118.7(3) . . ?
C16 C7 C4 117.8(3) . . ?
C16 C7 C19 120.4(3) . . ?
C4 C7 C19 121.7(3) . . ?
N2 C8 C9 120.9(3) . . ?
N2 C8 C1 115.8(3) . . ?
C9 C8 C1 123.2(3) . . ?
C15 C9 C8 118.1(4) . . ?
C20 C11 C3 121.4(3) . . ?
C24 C12 C18 118.7(4) . . ?
C24 C12 C13 119.4(4) . . ?
C18 C12 C13 121.8(4) . . ?
C6 C15 C9 120.6(3) . . ?
C20 C16 C7 120.5(3) . . ?
C12 C18 C21 121.2(4) . . ?
C12 C18 N3 117.9(3) . . ?
C21 C18 N3 120.9(3) . . ?
C11 C20 C16 120.5(3) . . ?
C26 C21 C18 117.4(4) . . ?
C26 C21 C22 121.0(4) . . ?
C18 C21 C22 121.6(4) . . ?
C27 C24 C12 120.9(4) . . ?
C27 C26 C21 122.0(4) . . ?
C26 C27 C24 119.6(5) . . ?
N4 C28 C29 179.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.085
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536063'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H31 Cl2 Co I2 N3'
_chemical_formula_weight         781.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   12.5631(6)
_cell_length_b                   18.9466(6)
_cell_length_c                   13.4530(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.094(5)
_cell_angle_gamma                90.00
_cell_volume                     3026.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5540
_cell_measurement_theta_min      3.2530
_cell_measurement_theta_max      28.5860

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_size_max          0.2191
_exptl_crystal_size_mid          0.1553
_exptl_crystal_size_min          0.1427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19374
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5958
_reflns_number_gt                4596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5958
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.22301(5) 0.35417(3) 0.91533(4) 0.02040(14) Uani 1 1 d . . .
I1 I 0.22019(3) 0.291422(16) 0.74391(2) 0.03362(10) Uani 1 1 d . . .
I2 I 0.19773(3) 0.493343(15) 0.87785(2) 0.03202(10) Uani 1 1 d . . .
Cl4 Cl 0.60856(14) 0.50136(7) 0.43821(12) 0.0574(4) Uani 1 1 d . . .
Cl1 Cl 0.8792(2) 0.46000(14) 0.53816(15) 0.1148(9) Uani 1 1 d . . .
N2 N 0.2372(3) 0.37276(17) 1.0694(2) 0.0208(8) Uani 1 1 d . . .
N1 N 0.4020(3) 0.34644(17) 1.0048(2) 0.0214(8) Uani 1 1 d . . .
N3 N 0.0611(3) 0.32601(17) 0.9292(2) 0.0221(8) Uani 1 1 d . . .
C1 C 0.4868(4) 0.3157(2) 0.9662(3) 0.0242(10) Uani 1 1 d . . .
C4 C 0.1443(4) 0.3760(2) 1.0955(3) 0.0205(9) Uani 1 1 d . . .
C5 C 0.0450(4) 0.3448(2) 1.0148(3) 0.0229(10) Uani 1 1 d . . .
C2 C 0.4319(4) 0.3723(2) 1.0981(3) 0.0233(10) Uani 1 1 d . . .
C3 C 0.3378(4) 0.3901(2) 1.1375(3) 0.0238(10) Uani 1 1 d . . .
C6 C -0.0297(4) 0.2916(2) 0.8493(3) 0.0255(10) Uani 1 1 d . . .
C7 C 0.2497(4) 0.4227(2) 1.2636(3) 0.0316(11) Uani 1 1 d . . .
H7 H 0.2536 0.4413 1.3287 0.038 Uiso 1 1 calc R . .
C8 C 0.1471(4) 0.4023(2) 1.1931(3) 0.0288(11) Uani 1 1 d . . .
H8 H 0.0814 0.4060 1.2104 0.035 Uiso 1 1 calc R . .
C9 C 0.3467(4) 0.4153(2) 1.2369(3) 0.0294(11) Uani 1 1 d . . .
H9 H 0.4166 0.4270 1.2847 0.035 Uiso 1 1 calc R . .
C10 C -0.1132(4) 0.3327(3) 0.7799(3) 0.0327(11) Uani 1 1 d . . .
C11 C 0.5509(4) 0.3810(3) 1.1692(3) 0.0324(11) Uani 1 1 d . . .
H11A H 0.5751 0.3385 1.2092 0.049 Uiso 1 1 calc R . .
H11B H 0.5551 0.4198 1.2162 0.049 Uiso 1 1 calc R . .
H11C H 0.5988 0.3901 1.1278 0.049 Uiso 1 1 calc R . .
C12 C 0.5078(4) 0.2447(2) 0.9835(3) 0.0306(11) Uani 1 1 d . . .
C13 C 0.5863(4) 0.2135(3) 0.9443(3) 0.0375(12) Uani 1 1 d . . .
H13 H 0.6016 0.1656 0.9551 0.045 Uiso 1 1 calc R . .
C14 C -0.0293(4) 0.2180(2) 0.8452(3) 0.0292(11) Uani 1 1 d . . .
C15 C -0.0588(4) 0.3327(3) 1.0418(3) 0.0351(12) Uani 1 1 d . . .
H15A H -0.1129 0.3080 0.9853 0.053 Uiso 1 1 calc R . .
H15B H -0.0897 0.3773 1.0526 0.053 Uiso 1 1 calc R . .
H15C H -0.0411 0.3051 1.1049 0.053 Uiso 1 1 calc R . .
C16 C -0.1168(5) 0.1862(3) 0.7669(4) 0.0364(12) Uani 1 1 d . . .
H16 H -0.1197 0.1372 0.7629 0.044 Uiso 1 1 calc R . .
C17 C 0.5394(4) 0.3567(2) 0.9099(3) 0.0273(10) Uani 1 1 d . . .
C18 C -0.1978(4) 0.2974(3) 0.7016(3) 0.0376(12) Uani 1 1 d . . .
H18 H -0.2541 0.3234 0.6531 0.045 Uiso 1 1 calc R . .
C19 C -0.1994(4) 0.2250(3) 0.6949(4) 0.0386(13) Uani 1 1 d . . .
H19 H -0.2560 0.2023 0.6421 0.046 Uiso 1 1 calc R . .
C20 C 0.6186(4) 0.3235(3) 0.8734(3) 0.0356(12) Uani 1 1 d . . .
H20 H 0.6567 0.3496 0.8372 0.043 Uiso 1 1 calc R . .
C21 C 0.5147(4) 0.4334(2) 0.8883(4) 0.0367(12) Uani 1 1 d . . .
H21A H 0.5574 0.4605 0.9484 0.055 Uiso 1 1 calc R . .
H21B H 0.4358 0.4418 0.8744 0.055 Uiso 1 1 calc R . .
H21C H 0.5350 0.4473 0.8282 0.055 Uiso 1 1 calc R . .
C22 C 0.0615(5) 0.1760(2) 0.9221(4) 0.0398(13) Uani 1 1 d . . .
H22A H 0.0587 0.1837 0.9918 0.060 Uiso 1 1 calc R . .
H22B H 0.1335 0.1907 0.9191 0.060 Uiso 1 1 calc R . .
H22C H 0.0505 0.1268 0.9050 0.060 Uiso 1 1 calc R . .
C23 C 0.6411(4) 0.2523(3) 0.8903(4) 0.0420(13) Uani 1 1 d . . .
H23 H 0.6936 0.2307 0.8650 0.050 Uiso 1 1 calc R . .
C24 C 0.4460(5) 0.2013(3) 1.0414(4) 0.0474(14) Uani 1 1 d . . .
H24A H 0.4602 0.2204 1.1107 0.071 Uiso 1 1 calc R . .
H24B H 0.4719 0.1534 1.0467 0.071 Uiso 1 1 calc R . .
H24C H 0.3666 0.2027 1.0037 0.071 Uiso 1 1 calc R . .
C25 C -0.1169(5) 0.4112(3) 0.7896(4) 0.0463(14) Uani 1 1 d . . .
H25A H -0.1302 0.4232 0.8538 0.069 Uiso 1 1 calc R . .
H25B H -0.1766 0.4299 0.7310 0.069 Uiso 1 1 calc R . .
H25C H -0.0464 0.4310 0.7900 0.069 Uiso 1 1 calc R . .
C26 C 0.7202(6) 0.5390(4) 0.4029(5) 0.070(2) Uani 1 1 d . . .
H26A H 0.6906 0.5556 0.3308 0.084 Uiso 1 1 calc R . .
H26B H 0.7487 0.5797 0.4473 0.084 Uiso 1 1 calc R . .
C27 C 0.8126(7) 0.4913(5) 0.4119(5) 0.088(3) Uani 1 1 d . . .
H27A H 0.8678 0.5154 0.3878 0.106 Uiso 1 1 calc R . .
H27B H 0.7845 0.4514 0.3656 0.106 Uiso 1 1 calc R . .


_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
Co3 N2 2.051(3) . ?
Co3 N3 2.169(4) . ?
Co3 N1 2.180(4) . ?
Co3 I1 2.5843(6) . ?
Co3 I2 2.6840(6) . ?
Cl4 C26 1.771(6) . ?
Cl1 C27 1.734(7) . ?
N2 C4 1.325(5) . ?
N2 C3 1.337(5) . ?
N1 C2 1.284(5) . ?
N1 C1 1.451(5) . ?
N3 C5 1.282(5) . ?
N3 C6 1.442(5) . ?
C1 C12 1.377(6) . ?
C1 C17 1.393(6) . ?
C4 C8 1.395(5) . ?
C4 C5 1.483(6) . ?
C5 C15 1.482(6) . ?
C2 C3 1.484(6) . ?
C2 C11 1.497(6) . ?
C3 C9 1.389(5) . ?
C6 C10 1.392(6) . ?
C6 C14 1.395(6) . ?
C7 C8 1.382(6) . ?
C7 C9 1.386(6) . ?
C10 C18 1.399(6) . ?
C10 C25 1.496(6) . ?
C12 C13 1.392(6) . ?
C12 C24 1.509(7) . ?
C13 C23 1.368(7) . ?
C14 C16 1.386(7) . ?
C14 C22 1.494(7) . ?
C16 C19 1.378(7) . ?
C17 C20 1.394(6) . ?
C17 C21 1.496(6) . ?
C18 C19 1.375(7) . ?
C20 C23 1.381(7) . ?
C26 C27 1.445(9) . ?

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
N2 Co3 N3 74.29(13) . . ?
N2 Co3 N1 73.79(13) . . ?
N3 Co3 N1 139.69(12) . . ?
N2 Co3 I1 162.11(10) . . ?
N3 Co3 I1 102.96(9) . . ?
N1 Co3 I1 99.91(8) . . ?
N2 Co3 I2 89.25(9) . . ?
N3 Co3 I2 101.61(9) . . ?
N1 Co3 I2 101.94(9) . . ?
I1 Co3 I2 108.55(2) . . ?
C4 N2 C3 121.6(3) . . ?
C4 N2 Co3 118.8(3) . . ?
C3 N2 Co3 119.0(3) . . ?
C2 N1 C1 119.2(4) . . ?
C2 N1 Co3 115.7(3) . . ?
C1 N1 Co3 125.1(2) . . ?
C5 N3 C6 118.4(4) . . ?
C5 N3 Co3 115.9(3) . . ?
C6 N3 Co3 125.6(2) . . ?
C12 C1 C17 122.5(4) . . ?
C12 C1 N1 117.0(4) . . ?
C17 C1 N1 120.4(4) . . ?
N2 C4 C8 120.9(4) . . ?
N2 C4 C5 113.0(3) . . ?
C8 C4 C5 126.0(4) . . ?
N3 C5 C15 126.0(4) . . ?
N3 C5 C4 115.2(4) . . ?
C15 C5 C4 118.6(3) . . ?
N1 C2 C3 115.0(4) . . ?
N1 C2 C11 125.4(4) . . ?
C3 C2 C11 119.5(4) . . ?
N2 C3 C9 120.3(4) . . ?
N2 C3 C2 112.6(3) . . ?
C9 C3 C2 126.8(4) . . ?
C10 C6 C14 123.0(4) . . ?
C10 C6 N3 119.0(4) . . ?
C14 C6 N3 118.0(4) . . ?
C8 C7 C9 119.7(4) . . ?
C7 C8 C4 118.4(4) . . ?
C7 C9 C3 118.9(4) . . ?
C6 C10 C18 117.3(4) . . ?
C6 C10 C25 122.5(4) . . ?
C18 C10 C25 120.2(5) . . ?
C1 C12 C13 118.1(4) . . ?
C1 C12 C24 121.1(4) . . ?
C13 C12 C24 120.8(4) . . ?
C23 C13 C12 121.0(5) . . ?
C16 C14 C6 116.9(4) . . ?
C16 C14 C22 122.1(4) . . ?
C6 C14 C22 121.0(4) . . ?
C19 C16 C14 122.0(5) . . ?
C1 C17 C20 117.4(4) . . ?
C1 C17 C21 122.8(4) . . ?
C20 C17 C21 119.8(4) . . ?
C19 C18 C10 121.2(5) . . ?
C18 C19 C16 119.6(4) . . ?
C23 C20 C17 120.9(4) . . ?
C13 C23 C20 120.0(5) . . ?
C27 C26 Cl4 114.2(5) . . ?
C26 C27 Cl1 114.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536064'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H31 Cl4 Co N3'
_chemical_formula_weight         598.28

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/c

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

_cell_length_a                   11.7147(4)
_cell_length_b                   15.0025(5)
_cell_length_c                   16.4202(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.118(3)
_cell_angle_gamma                90.00
_cell_volume                     2849.38(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7454
_cell_measurement_theta_min      3.2720
_cell_measurement_theta_max      29.2960

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_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.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         17201
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15711
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5628
_reflns_number_gt                4660
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0291P)²+2.0620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5628
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45098(2) 0.495675(19) 0.198796(16) 0.02075(9) Uani 1 1 d . . .
Cl2 Cl 0.35647(5) 0.53137(4) 0.30401(3) 0.02858(13) Uani 1 1 d . . .
Cl3 Cl 0.56864(5) 0.60209(4) 0.15975(4) 0.03405(15) Uani 1 1 d . . .
Cl7 Cl 0.15104(8) 0.34628(5) 0.36414(5) 0.0612(2) Uani 1 1 d . . .
Cl4 Cl 0.05989(8) 0.26240(8) 0.17307(6) 0.0873(3) Uani 1 1 d . . .
N25 N 0.29729(14) 0.51343(12) 0.09567(10) 0.0213(4) Uani 1 1 d . . .
N14 N 0.58510(14) 0.40957(12) 0.27094(10) 0.0203(4) Uani 1 1 d . . .
C12 C 0.8600(2) 0.50359(16) 0.37986(15) 0.0324(5) Uani 1 1 d . . .
H12 H 0.9316 0.5252 0.3676 0.039 Uiso 1 1 calc R . .
C26 C 0.26698(18) 0.44157(15) 0.05668(12) 0.0239(5) Uani 1 1 d . . .
N30 N 0.41949(14) 0.37272(12) 0.14869(10) 0.0200(4) Uani 1 1 d . . .
C11 C 0.8380(2) 0.50787(17) 0.45965(14) 0.0341(6) Uani 1 1 d . . .
H11 H 0.8930 0.5341 0.5016 0.041 Uiso 1 1 calc R . .
C19 C 0.23432(18) 0.59414(15) 0.07202(12) 0.0235(5) Uani 1 1 d . . .
C9 C 0.65211(19) 0.43761(15) 0.41792(12) 0.0244(5) Uani 1 1 d . . .
C35 C 0.33245(17) 0.35948(15) 0.08573(12) 0.0226(4) Uani 1 1 d . . .
C28 C 0.0938(2) 0.55210(19) 0.16830(16) 0.0410(6) Uani 1 1 d . . .
H28A H 0.0609 0.4991 0.1385 0.061 Uiso 1 1 calc R . .
H28B H 0.0340 0.5821 0.1937 0.061 Uiso 1 1 calc R . .
H28C H 0.1576 0.5343 0.2113 0.061 Uiso 1 1 calc R . .
C18 C 0.5459(2) 0.39464(17) 0.44083(13) 0.0327(5) Uani 1 1 d . . .
H18A H 0.4772 0.4186 0.4060 0.049 Uiso 1 1 calc R . .
H18B H 0.5417 0.4072 0.4988 0.049 Uiso 1 1 calc R . .
H18C H 0.5497 0.3301 0.4327 0.049 Uiso 1 1 calc R . .
C8 C 0.67422(18) 0.43867(14) 0.33644(12) 0.0218(4) Uani 1 1 d . . .
C10 C 0.7360(2) 0.47401(16) 0.47852(13) 0.0312(5) Uani 1 1 d . . .
H10 H 0.7225 0.4755 0.5341 0.037 Uiso 1 1 calc R . .
C13 C 0.77910(18) 0.46820(16) 0.31652(13) 0.0259(5) Uani 1 1 d . . .
C24 C 0.13854(18) 0.61490(16) 0.10897(14) 0.0293(5) Uani 1 1 d . . .
C32 C 0.46261(19) 0.21767(15) 0.15182(13) 0.0274(5) Uani 1 1 d . . .
H32 H 0.5084 0.1692 0.1755 0.033 Uiso 1 1 calc R . .
C17 C 0.8080(2) 0.45884(19) 0.23102(14) 0.0365(6) Uani 1 1 d . . .
H17A H 0.8837 0.4857 0.2289 0.055 Uiso 1 1 calc R . .
H17B H 0.7490 0.4892 0.1917 0.055 Uiso 1 1 calc R . .
H17C H 0.8101 0.3955 0.2167 0.055 Uiso 1 1 calc R . .
C31 C 0.48406(18) 0.30375(14) 0.18089(12) 0.0214(4) Uani 1 1 d . . .
C33 C 0.3724(2) 0.20402(16) 0.08714(14) 0.0311(5) Uani 1 1 d . . .
H33 H 0.3557 0.1456 0.0662 0.037 Uiso 1 1 calc R . .
C15 C 0.57970(18) 0.32761(15) 0.24889(12) 0.0221(4) Uani 1 1 d . . .
C34 C 0.30740(19) 0.27525(16) 0.05350(13) 0.0292(5) Uani 1 1 d . . .
H34 H 0.2462 0.2667 0.0088 0.035 Uiso 1 1 calc R . .
C20 C 0.2723(2) 0.64994(16) 0.01362(13) 0.0292(5) Uani 1 1 d . . .
C16 C 0.6595(2) 0.25590(16) 0.28484(15) 0.0356(6) Uani 1 1 d . . .
H16A H 0.7207 0.2816 0.3257 0.053 Uiso 1 1 calc R . .
H16B H 0.6940 0.2272 0.2410 0.053 Uiso 1 1 calc R . .
H16C H 0.6164 0.2116 0.3116 0.053 Uiso 1 1 calc R . .
C23 C 0.0830(2) 0.69523(17) 0.08794(16) 0.0392(6) Uani 1 1 d . . .
H23 H 0.0185 0.7113 0.1133 0.047 Uiso 1 1 calc R . .
C29 C 0.3734(2) 0.62580(19) -0.02747(14) 0.0411(6) Uani 1 1 d . . .
H29A H 0.4433 0.6221 0.0140 0.062 Uiso 1 1 calc R . .
H29B H 0.3840 0.6715 -0.0683 0.062 Uiso 1 1 calc R . .
H29C H 0.3592 0.5680 -0.0550 0.062 Uiso 1 1 calc R . .
C21 C 0.2123(2) 0.72902(17) -0.00579(15) 0.0398(6) Uani 1 1 d . . .
H21 H 0.2360 0.7680 -0.0455 0.048 Uiso 1 1 calc R . .
C6 C 0.2366(2) 0.2982(2) 0.29580(17) 0.0465(7) Uani 1 1 d . . .
H6A H 0.2573 0.3449 0.2581 0.056 Uiso 1 1 calc R . .
H6B H 0.3092 0.2752 0.3281 0.056 Uiso 1 1 calc R . .
C22 C 0.1187(2) 0.75199(18) 0.03157(17) 0.0444(7) Uani 1 1 d . . .
H22 H 0.0794 0.8067 0.0183 0.053 Uiso 1 1 calc R . .
C27 C 0.1712(2) 0.43265(18) -0.01543(15) 0.0391(6) Uani 1 1 d . . .
H27A H 0.1116 0.3926 -0.0008 0.059 Uiso 1 1 calc R . .
H27B H 0.2023 0.4082 -0.0627 0.059 Uiso 1 1 calc R . .
H27C H 0.1373 0.4914 -0.0298 0.059 Uiso 1 1 calc R . .
C5 C 0.1764(2) 0.2246(2) 0.24638(17) 0.0476(7) Uani 1 1 d . . .
H5A H 0.1472 0.1816 0.2839 0.057 Uiso 1 1 calc R . .
H5B H 0.2324 0.1929 0.2175 0.057 Uiso 1 1 calc R . .


_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 N30 2.0297(17) . ?
Co1 N14 2.2251(17) . ?
Co1 Cl2 2.2592(6) . ?
Co1 Cl3 2.2670(6) . ?
Co1 N25 2.2834(16) . ?
Cl7 C6 1.772(3) . ?
Cl4 C5 1.765(3) . ?
N25 C26 1.275(3) . ?
N25 C19 1.439(3) . ?
N14 C15 1.281(3) . ?
N14 C8 1.443(2) . ?
C12 C11 1.376(3) . ?
C12 C13 1.396(3) . ?
C26 C35 1.489(3) . ?
C26 C27 1.502(3) . ?
N30 C31 1.340(3) . ?
N30 C35 1.347(2) . ?
C11 C10 1.379(4) . ?
C19 C24 1.393(3) . ?
C19 C20 1.398(3) . ?
C9 C10 1.394(3) . ?
C9 C8 1.403(3) . ?
C9 C18 1.501(3) . ?
C35 C34 1.383(3) . ?
C28 C24 1.508(3) . ?
C8 C13 1.393(3) . ?
C13 C17 1.502(3) . ?
C24 C23 1.387(3) . ?
C32 C31 1.386(3) . ?
C32 C33 1.389(3) . ?
C31 C15 1.495(3) . ?
C33 C34 1.376(3) . ?
C15 C16 1.485(3) . ?
C20 C21 1.390(3) . ?
C20 C29 1.497(3) . ?
C23 C22 1.371(4) . ?
C21 C22 1.382(4) . ?
C6 C5 1.481(4) . ?

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
N30 Co1 N14 75.87(6) . . ?
N30 Co1 Cl2 116.47(5) . . ?
N14 Co1 Cl2 96.94(5) . . ?
N30 Co1 Cl3 127.23(5) . . ?
N14 Co1 Cl3 98.61(5) . . ?
Cl2 Co1 Cl3 116.29(2) . . ?
N30 Co1 N25 74.58(6) . . ?
N14 Co1 N25 150.44(6) . . ?
Cl2 Co1 N25 96.61(5) . . ?
Cl3 Co1 N25 98.71(5) . . ?
C26 N25 C19 119.08(17) . . ?
C26 N25 Co1 113.44(14) . . ?
C19 N25 Co1 127.48(13) . . ?
C15 N14 C8 119.93(18) . . ?
C15 N14 Co1 114.07(13) . . ?
C8 N14 Co1 126.00(13) . . ?
C11 C12 C13 121.3(2) . . ?
N25 C26 C35 116.76(17) . . ?
N25 C26 C27 125.8(2) . . ?
C35 C26 C27 117.46(19) . . ?
C31 N30 C35 120.03(18) . . ?
C31 N30 Co1 119.13(13) . . ?
C35 N30 Co1 120.81(14) . . ?
C12 C11 C10 119.8(2) . . ?
C24 C19 C20 122.1(2) . . ?
C24 C19 N25 118.99(19) . . ?
C20 C19 N25 118.9(2) . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C18 120.50(19) . . ?
C8 C9 C18 121.98(19) . . ?
N30 C35 C34 121.1(2) . . ?
N30 C35 C26 114.38(18) . . ?
C34 C35 C26 124.46(18) . . ?
C13 C8 C9 122.05(19) . . ?
C13 C8 N14 118.83(18) . . ?
C9 C8 N14 119.11(18) . . ?
C11 C10 C9 121.5(2) . . ?
C8 C13 C12 117.8(2) . . ?
C8 C13 C17 121.83(19) . . ?
C12 C13 C17 120.3(2) . . ?
C23 C24 C19 117.7(2) . . ?
C23 C24 C28 120.4(2) . . ?
C19 C24 C28 121.9(2) . . ?
C31 C32 C33 118.4(2) . . ?
N30 C31 C32 121.56(18) . . ?
N30 C31 C15 114.80(18) . . ?
C32 C31 C15 123.64(19) . . ?
C34 C33 C32 119.9(2) . . ?
N14 C15 C16 125.70(19) . . ?
N14 C15 C31 116.03(18) . . ?
C16 C15 C31 118.27(19) . . ?
C33 C34 C35 119.0(2) . . ?
C21 C20 C19 117.6(2) . . ?
C21 C20 C29 120.7(2) . . ?
C19 C20 C29 121.7(2) . . ?
C22 C23 C24 121.8(2) . . ?
C22 C21 C20 121.3(2) . . ?
C5 C6 Cl7 112.5(2) . . ?
C23 C22 C21 119.6(2) . . ?
C6 C5 Cl4 112.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.056
