# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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. 
# 
#######################################################################

data_bo4050
_audit_block_doi                 10.5517/cc1jgz65
_database_code_depnum_ccdc_archive 'CCDC 1414567'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20.24 Cl2 Co N4 O0.12'
_chemical_formula_weight         436.42

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

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

_cell_length_a                   9.0440(16)
_cell_length_b                   9.0440(16)
_cell_length_c                   40.737(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2885.7(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6633
_cell_measurement_theta_min      2.601
_cell_measurement_theta_max      29.134

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1345
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13031
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         29.11
_reflns_number_total             4738
_reflns_number_gt                3710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.0385P)²+0.0860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.15709(7) 0.76667(7) 0.083807(11) 0.02979(14) Uani 1 1 d . . .
Cl1 Cl 0.40046(14) 0.97394(15) 0.11278(2) 0.0395(3) Uani 1 1 d . . .
Cl2 Cl 0.28760(16) 0.60012(16) 0.06621(2) 0.0416(3) Uani 1 1 d . . .
N1 N -0.0965(5) 0.5743(5) 0.06562(7) 0.0303(8) Uani 1 1 d . . .
N2 N 0.0326(4) 0.6119(4) 0.12756(7) 0.0292(7) Uani 1 1 d . . .
N3 N 0.0074(5) 0.8837(5) 0.09694(7) 0.0299(8) Uani 1 1 d . . .
N4 N 0.1527(4) 0.8471(5) 0.03221(7) 0.0331(8) Uani 1 1 d . . .
C1 C -0.1473(6) 0.4172(5) 0.08550(8) 0.0339(10) Uani 1 1 d . . .
H1A H -0.0818 0.3642 0.0787 0.041 Uiso 1 1 calc R . .
H1B H -0.2675 0.3358 0.0822 0.041 Uiso 1 1 calc R . .
C2 C -0.1138(5) 0.4672(5) 0.12136(8) 0.0312(9) Uani 1 1 d . . .
C3 C -0.2279(6) 0.3671(5) 0.14573(9) 0.0341(9) Uani 1 1 d . . .
H3 H -0.3285 0.2675 0.1405 0.041 Uiso 1 1 calc R . .
C4 C -0.1870(6) 0.4204(6) 0.17795(9) 0.0353(10) Uani 1 1 d . . .
H4 H -0.2600 0.3567 0.1949 0.042 Uiso 1 1 calc R . .
C5 C -0.0357(6) 0.5704(6) 0.18469(9) 0.0370(10) Uani 1 1 d . . .
H5 H -0.0057 0.6080 0.2062 0.044 Uiso 1 1 calc R . .
C6 C 0.0701(5) 0.6631(5) 0.15880(8) 0.0321(9) Uani 1 1 d . . .
H6 H 0.1704 0.7644 0.1633 0.039 Uiso 1 1 calc R . .
C7 C -0.2196(5) 0.6359(5) 0.06939(9) 0.0345(10) Uani 1 1 d . . .
H7A H -0.3249 0.5438 0.0783 0.041 Uiso 1 1 calc R . .
H7B H -0.2452 0.6623 0.0478 0.041 Uiso 1 1 calc R . .
C8 C -0.1617(6) 0.7899(6) 0.09084(8) 0.0295(9) Uani 1 1 d . . .
C9 C -0.2754(6) 0.8378(6) 0.10229(8) 0.0335(10) Uani 1 1 d . . .
H9 H -0.3912 0.7716 0.0976 0.040 Uiso 1 1 calc R . .
C10 C -0.2150(6) 0.9862(6) 0.12095(9) 0.0442(12) Uani 1 1 d . . .
H10 H -0.2900 1.0197 0.1290 0.053 Uiso 1 1 calc R . .
C11 C -0.0430(6) 1.0822(6) 0.12725(9) 0.0412(11) Uani 1 1 d . . .
H11 H 0.0006 1.1820 0.1395 0.049 Uiso 1 1 calc R . .
C12 C 0.0647(6) 1.0269(5) 0.11487(8) 0.0335(9) Uani 1 1 d . . .
H12 H 0.1811 1.0917 0.1192 0.040 Uiso 1 1 calc R . .
C13 C -0.0714(5) 0.5476(5) 0.03074(8) 0.0327(9) Uani 1 1 d . . .
H13A H -0.1813 0.4808 0.0201 0.039 Uiso 1 1 calc R . .
H13B H -0.0099 0.4856 0.0291 0.039 Uiso 1 1 calc R . .
C14 C 0.0278(6) 0.7176(6) 0.01422(8) 0.0353(10) Uani 1 1 d . . .
C15 C -0.0014(6) 0.7392(7) -0.01869(8) 0.0401(12) Uani 1 1 d . . .
H15 H -0.0876 0.6496 -0.0305 0.048 Uiso 1 1 calc R . .
C16 C 0.1000(6) 0.8961(7) -0.03333(10) 0.0461(13) Uani 1 1 d . . .
H16 H 0.0841 0.9130 -0.0553 0.055 Uiso 1 1 calc R . .
C17 C 0.2257(6) 1.0279(7) -0.01494(10) 0.0451(12) Uani 1 1 d . . .
H17 H 0.2943 1.1343 -0.0245 0.054 Uiso 1 1 calc R . .
C18 C 0.2490(6) 1.0010(6) 0.01757(9) 0.0384(11) Uani 1 1 d . . .
C19 C 0.3847(7) 1.1428(6) 0.03828(11) 0.0567(15) Uani 1 1 d . . .
H19A H 0.3326 1.1897 0.0521 0.068 Uiso 1 1 calc R . .
H19B H 0.4669 1.2306 0.0242 0.068 Uiso 1 1 calc R . .
H19C H 0.4407 1.0979 0.0516 0.068 Uiso 1 1 calc R . .
O1 O -0.440(3) 0.560(3) 0.0000 0.132(18) Uani 0.244(13) 2 d SP . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.161(3) . ?
Co1 N2 2.197(3) . ?
Co1 N1 2.201(4) . ?
Co1 N4 2.231(3) . ?
Co1 Cl1 2.3719(12) . ?
Co1 Cl2 2.4401(13) . ?
N1 C13 1.478(4) . ?
N1 C7 1.482(5) . ?
N1 C1 1.494(5) . ?
N2 C6 1.338(4) . ?
N2 C2 1.340(5) . ?
N3 C12 1.345(5) . ?
N3 C8 1.351(5) . ?
N4 C18 1.357(5) . ?
N4 C14 1.364(5) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.391(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.499(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.381(5) . ?
C9 C10 1.394(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.497(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.399(5) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.513(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N3 Co1 N2 82.20(12) . . ?
N3 Co1 N1 79.07(13) . . ?
N2 Co1 N1 76.71(12) . . ?
N3 Co1 N4 87.48(12) . . ?
N2 Co1 N4 152.25(13) . . ?
N1 Co1 N4 76.07(12) . . ?
N3 Co1 Cl1 92.90(10) . . ?
N2 Co1 Cl1 94.42(9) . . ?
N1 Co1 Cl1 168.68(8) . . ?
N4 Co1 Cl1 111.84(10) . . ?
N3 Co1 Cl2 171.78(10) . . ?
N2 Co1 Cl2 95.57(9) . . ?
N1 Co1 Cl2 92.72(9) . . ?
N4 Co1 Cl2 90.99(9) . . ?
Cl1 Co1 Cl2 95.16(4) . . ?
C13 N1 C7 111.5(3) . . ?
C13 N1 C1 111.4(3) . . ?
C7 N1 C1 111.7(3) . . ?
C13 N1 Co1 105.6(2) . . ?
C7 N1 Co1 110.5(2) . . ?
C1 N1 Co1 105.8(2) . . ?
C6 N2 C2 118.2(3) . . ?
C6 N2 Co1 126.2(3) . . ?
C2 N2 Co1 114.2(2) . . ?
C12 N3 C8 118.3(4) . . ?
C12 N3 Co1 124.9(3) . . ?
C8 N3 Co1 115.9(3) . . ?
C18 N4 C14 118.4(3) . . ?
C18 N4 Co1 129.9(3) . . ?
C14 N4 Co1 111.6(3) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C3 123.4(3) . . ?
N2 C2 C1 115.2(3) . . ?
C3 C2 C1 121.4(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 122.3(4) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N1 C7 C8 115.5(3) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N3 C8 C9 121.9(4) . . ?
N3 C8 C7 116.8(3) . . ?
C9 C8 C7 121.3(4) . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.7(4) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N1 C13 C14 109.1(3) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 121.9(4) . . ?
N4 C14 C13 117.0(3) . . ?
C15 C14 C13 121.1(4) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 C17 121.7(4) . . ?
N4 C18 C19 117.2(4) . . ?
C17 C18 C19 121.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N3 Co1 N1 C13 125.8(3) . . . . ?
N2 Co1 N1 C13 -149.7(3) . . . . ?
N4 Co1 N1 C13 35.7(2) . . . . ?
Cl1 Co1 N1 C13 171.2(4) . . . . ?
Cl2 Co1 N1 C13 -54.6(2) . . . . ?
N3 Co1 N1 C7 5.2(2) . . . . ?
N2 Co1 N1 C7 89.6(2) . . . . ?
N4 Co1 N1 C7 -84.9(2) . . . . ?
Cl1 Co1 N1 C7 50.6(6) . . . . ?
Cl2 Co1 N1 C7 -175.3(2) . . . . ?
N3 Co1 N1 C1 -115.9(2) . . . . ?
N2 Co1 N1 C1 -31.4(2) . . . . ?
N4 Co1 N1 C1 154.0(2) . . . . ?
Cl1 Co1 N1 C1 -70.5(6) . . . . ?
Cl2 Co1 N1 C1 63.6(2) . . . . ?
N3 Co1 N2 C6 -74.6(3) . . . . ?
N1 Co1 N2 C6 -155.1(3) . . . . ?
N4 Co1 N2 C6 -143.7(3) . . . . ?
Cl1 Co1 N2 C6 17.7(3) . . . . ?
Cl2 Co1 N2 C6 113.4(3) . . . . ?
N3 Co1 N2 C2 91.6(3) . . . . ?
N1 Co1 N2 C2 11.1(3) . . . . ?
N4 Co1 N2 C2 22.5(5) . . . . ?
Cl1 Co1 N2 C2 -176.0(3) . . . . ?
Cl2 Co1 N2 C2 -80.4(3) . . . . ?
N2 Co1 N3 C12 95.6(3) . . . . ?
N1 Co1 N3 C12 173.4(3) . . . . ?
N4 Co1 N3 C12 -110.3(3) . . . . ?
Cl1 Co1 N3 C12 1.5(3) . . . . ?
Cl2 Co1 N3 C12 170.3(4) . . . . ?
N2 Co1 N3 C8 -73.7(3) . . . . ?
N1 Co1 N3 C8 4.2(2) . . . . ?
N4 Co1 N3 C8 80.5(3) . . . . ?
Cl1 Co1 N3 C8 -167.8(2) . . . . ?
Cl2 Co1 N3 C8 1.0(8) . . . . ?
N3 Co1 N4 C18 80.4(4) . . . . ?
N2 Co1 N4 C18 148.4(3) . . . . ?
N1 Co1 N4 C18 159.8(4) . . . . ?
Cl1 Co1 N4 C18 -11.7(4) . . . . ?
Cl2 Co1 N4 C18 -107.7(4) . . . . ?
N3 Co1 N4 C14 -97.2(3) . . . . ?
N2 Co1 N4 C14 -29.3(5) . . . . ?
N1 Co1 N4 C14 -17.9(3) . . . . ?
Cl1 Co1 N4 C14 170.6(3) . . . . ?
Cl2 Co1 N4 C14 74.7(3) . . . . ?
C13 N1 C1 C2 161.3(3) . . . . ?
C7 N1 C1 C2 -73.2(4) . . . . ?
Co1 N1 C1 C2 47.0(4) . . . . ?
C6 N2 C2 C3 -0.5(7) . . . . ?
Co1 N2 C2 C3 -167.9(3) . . . . ?
C6 N2 C2 C1 -179.9(3) . . . . ?
Co1 N2 C2 C1 12.7(5) . . . . ?
N1 C1 C2 N2 -41.1(5) . . . . ?
N1 C1 C2 C3 139.5(4) . . . . ?
N2 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C2 N2 C6 C5 1.1(6) . . . . ?
Co1 N2 C6 C5 166.8(3) . . . . ?
C4 C5 C6 N2 -1.0(7) . . . . ?
C13 N1 C7 C8 -130.3(4) . . . . ?
C1 N1 C7 C8 104.3(4) . . . . ?
Co1 N1 C7 C8 -13.3(4) . . . . ?
C12 N3 C8 C9 0.4(6) . . . . ?
Co1 N3 C8 C9 170.4(3) . . . . ?
C12 N3 C8 C7 177.1(3) . . . . ?
Co1 N3 C8 C7 -12.9(4) . . . . ?
N1 C7 C8 N3 17.8(5) . . . . ?
N1 C7 C8 C9 -165.5(3) . . . . ?
N3 C8 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 C10 -177.1(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C8 N3 C12 C11 -0.2(6) . . . . ?
Co1 N3 C12 C11 -169.2(3) . . . . ?
C10 C11 C12 N3 0.1(6) . . . . ?
C7 N1 C13 C14 71.3(4) . . . . ?
C1 N1 C13 C14 -163.2(3) . . . . ?
Co1 N1 C13 C14 -48.7(4) . . . . ?
C18 N4 C14 C15 0.8(6) . . . . ?
Co1 N4 C14 C15 178.7(3) . . . . ?
C18 N4 C14 C13 177.6(4) . . . . ?
Co1 N4 C14 C13 -4.4(5) . . . . ?
N1 C13 C14 N4 36.6(5) . . . . ?
N1 C13 C14 C15 -146.5(4) . . . . ?
N4 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C16 -176.4(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C14 N4 C18 C17 -1.3(7) . . . . ?
Co1 N4 C18 C17 -178.8(3) . . . . ?
C14 N4 C18 C19 179.1(4) . . . . ?
Co1 N4 C18 C19 1.6(6) . . . . ?
C16 C17 C18 N4 0.7(7) . . . . ?
C16 C17 C18 C19 -179.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        29.11
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_bo4049
_audit_block_doi                 10.5517/ccdc.csd.cc1lp7yg
_database_code_depnum_ccdc_archive 'CCDC 1480186'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CoBr-TMPACl2
_chemical_name_common            'CoHO-TMPAClCl? CoTMPAClCl'
_chemical_melting_point          ?
_chemical_formula_moiety         CoBr-TMPACl2
_chemical_formula_sum            'C18 H17 Br Cl2 Co N4'
_chemical_formula_weight         499.10

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   14.188(7)
_cell_length_b                   6.883(3)
_cell_length_c                   21.321(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.131(9)
_cell_angle_gamma                90.00
_cell_volume                     1989.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6600
_cell_measurement_theta_min      2.833
_cell_measurement_theta_max      29.097

_exptl_crystal_description       Prism
_exptl_crystal_colour            Violet
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.3076
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16990
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         29.07
_reflns_number_total             5235
_reflns_number_gt                3200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.1380P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5235
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28906(6) 0.72318(10) 0.07117(4) 0.0326(2) Uani 1 1 d . . .
Br1 Br 0.70498(6) 0.34116(15) 0.30917(4) 0.0722(3) Uani 1 1 d . . .
Cl1 Cl 0.21232(11) 0.89393(19) 0.13601(7) 0.0399(4) Uani 1 1 d . . .
Cl2 Cl 0.29337(13) 0.9523(2) -0.00769(8) 0.0459(4) Uani 1 1 d . . .
N1 N 0.2982(3) 0.4675(6) 0.1419(2) 0.0316(9) Uani 1 1 d . . .
N2 N 0.4306(3) 0.6107(6) 0.0834(2) 0.0322(9) Uani 1 1 d . . .
N3 N 0.1824(3) 0.5333(6) 0.0164(2) 0.0337(10) Uani 1 1 d . . .
N4 N 0.5098(4) 0.4506(8) 0.2612(2) 0.0439(12) Uani 1 1 d . . .
C1 C 0.3628(4) 0.3230(7) 0.1216(3) 0.0333(11) Uani 1 1 d . . .
H1A H 0.3234 0.2502 0.0826 0.040 Uiso 1 1 calc R . .
H1B H 0.3893 0.2289 0.1576 0.040 Uiso 1 1 calc R . .
C2 C 0.4467(4) 0.4253(8) 0.1057(3) 0.0321(11) Uani 1 1 d . . .
C3 C 0.5359(4) 0.3315(9) 0.1111(3) 0.0389(12) Uani 1 1 d . . .
H3 H 0.5461 0.2015 0.1267 0.047 Uiso 1 1 calc R . .
C4 C 0.6102(4) 0.4307(10) 0.0933(3) 0.0456(14) Uani 1 1 d . . .
H4 H 0.6713 0.3687 0.0966 0.055 Uiso 1 1 calc R . .
C5 C 0.5936(4) 0.6219(10) 0.0707(3) 0.0447(15) Uani 1 1 d . . .
H5 H 0.6431 0.6929 0.0588 0.054 Uiso 1 1 calc R . .
C6 C 0.5039(4) 0.7040(9) 0.0662(3) 0.0408(13) Uani 1 1 d . . .
H6 H 0.4922 0.8333 0.0501 0.049 Uiso 1 1 calc R . .
C7 C 0.1950(4) 0.4002(8) 0.1238(3) 0.0331(11) Uani 1 1 d . . .
H7A H 0.1560 0.4884 0.1432 0.040 Uiso 1 1 calc R . .
H7B H 0.1925 0.2685 0.1419 0.040 Uiso 1 1 calc R . .
C8 C 0.1507(4) 0.3955(8) 0.0502(3) 0.0337(11) Uani 1 1 d . . .
C9 C 0.0781(4) 0.2600(8) 0.0182(3) 0.0422(14) Uani 1 1 d . . .
H9 H 0.0573 0.1620 0.0426 0.051 Uiso 1 1 calc R . .
C10 C 0.0380(5) 0.2707(9) -0.0478(4) 0.0478(16) Uani 1 1 d . . .
H10 H -0.0120 0.1819 -0.0700 0.057 Uiso 1 1 calc R . .
C11 C 0.0710(5) 0.4137(10) -0.0830(3) 0.0476(15) Uani 1 1 d . . .
H11 H 0.0444 0.4221 -0.1294 0.057 Uiso 1 1 calc R . .
C12 C 0.1428(4) 0.5424(9) -0.0495(3) 0.0405(13) Uani 1 1 d . . .
H12 H 0.1650 0.6400 -0.0734 0.049 Uiso 1 1 calc R . .
C13 C 0.3319(4) 0.4958(8) 0.2140(3) 0.0361(12) Uani 1 1 d . . .
H13A H 0.3301 0.3690 0.2355 0.043 Uiso 1 1 calc R . .
H13B H 0.2852 0.5837 0.2264 0.043 Uiso 1 1 calc R . .
C14 C 0.4348(5) 0.5794(9) 0.2397(3) 0.0400(13) Uani 1 1 d . . .
C15 C 0.4511(6) 0.7814(10) 0.2388(3) 0.0514(16) Uani 1 1 d . . .
H15 H 0.3974 0.8691 0.2239 0.062 Uiso 1 1 calc R . .
C16 C 0.5468(7) 0.8487(12) 0.2602(4) 0.065(2) Uani 1 1 d . . .
H16 H 0.5594 0.9841 0.2595 0.078 Uiso 1 1 calc R . .
C17 C 0.6238(6) 0.7226(13) 0.2822(3) 0.063(2) Uani 1 1 d . . .
H17 H 0.6902 0.7660 0.2980 0.076 Uiso 1 1 calc R . .
C18 C 0.5990(5) 0.5249(11) 0.2803(3) 0.0480(15) 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
Co1 N3 2.078(5) . ?
Co1 N2 2.095(5) . ?
Co1 N1 2.296(4) . ?
Co1 Cl1 2.3163(16) . ?
Co1 Cl2 2.3191(17) . ?
Br1 C18 1.922(7) . ?
N1 C7 1.474(6) . ?
N1 C13 1.482(7) . ?
N1 C1 1.499(6) . ?
N2 C2 1.357(7) . ?
N2 C6 1.362(7) . ?
N3 C8 1.347(7) . ?
N3 C12 1.353(7) . ?
N4 C18 1.314(7) . ?
N4 C14 1.356(8) . ?
C1 C2 1.506(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(7) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.509(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.408(8) . ?
C9 C10 1.356(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.514(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.410(9) . ?
C15 C16 1.379(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(11) . ?
C17 H17 0.9500 . ?

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
N3 Co1 N2 110.52(17) . . ?
N3 Co1 N1 77.15(17) . . ?
N2 Co1 N1 76.60(17) . . ?
N3 Co1 Cl1 105.17(13) . . ?
N2 Co1 Cl1 135.61(13) . . ?
N1 Co1 Cl1 86.71(12) . . ?
N3 Co1 Cl2 100.99(14) . . ?
N2 Co1 Cl2 96.47(13) . . ?
N1 Co1 Cl2 171.42(12) . . ?
Cl1 Co1 Cl2 101.84(7) . . ?
C7 N1 C13 107.7(4) . . ?
C7 N1 C1 111.2(4) . . ?
C13 N1 C1 110.3(4) . . ?
C7 N1 Co1 102.1(3) . . ?
C13 N1 Co1 121.2(3) . . ?
C1 N1 Co1 103.9(3) . . ?
C2 N2 C6 118.3(5) . . ?
C2 N2 Co1 116.6(3) . . ?
C6 N2 Co1 124.9(4) . . ?
C8 N3 C12 119.1(5) . . ?
C8 N3 Co1 116.4(4) . . ?
C12 N3 Co1 124.4(4) . . ?
C18 N4 C14 116.0(6) . . ?
N1 C1 C2 110.3(4) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C3 121.3(5) . . ?
N2 C2 C1 117.1(5) . . ?
C3 C2 C1 121.6(5) . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
N2 C6 C5 123.6(6) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N1 C7 C8 110.8(4) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 121.3(5) . . ?
N3 C8 C7 116.0(5) . . ?
C9 C8 C7 122.6(5) . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N3 C12 C11 121.7(6) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N1 C13 C14 114.1(4) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C15 122.2(6) . . ?
N4 C14 C13 116.7(5) . . ?
C15 C14 C13 121.0(6) . . ?
C16 C15 C14 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 116.0(7) . . ?
C16 C17 H17 122.0 . . ?
C18 C17 H17 122.0 . . ?
N4 C18 C17 126.7(7) . . ?
N4 C18 Br1 115.8(5) . . ?
C17 C18 Br1 117.6(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
N3 Co1 N1 C7 -32.9(3) . . . . ?
N2 Co1 N1 C7 -148.0(3) . . . . ?
Cl1 Co1 N1 C7 73.4(3) . . . . ?
Cl2 Co1 N1 C7 -111.4(8) . . . . ?
N3 Co1 N1 C13 -152.6(4) . . . . ?
N2 Co1 N1 C13 92.4(4) . . . . ?
Cl1 Co1 N1 C13 -46.2(4) . . . . ?
Cl2 Co1 N1 C13 129.0(8) . . . . ?
N3 Co1 N1 C1 82.8(3) . . . . ?
N2 Co1 N1 C1 -32.3(3) . . . . ?
Cl1 Co1 N1 C1 -170.9(3) . . . . ?
Cl2 Co1 N1 C1 4.3(10) . . . . ?
N3 Co1 N2 C2 -50.6(4) . . . . ?
N1 Co1 N2 C2 20.0(4) . . . . ?
Cl1 Co1 N2 C2 90.8(4) . . . . ?
Cl2 Co1 N2 C2 -154.9(4) . . . . ?
N3 Co1 N2 C6 124.2(4) . . . . ?
N1 Co1 N2 C6 -165.3(5) . . . . ?
Cl1 Co1 N2 C6 -94.4(5) . . . . ?
Cl2 Co1 N2 C6 19.9(5) . . . . ?
N2 Co1 N3 C8 88.4(4) . . . . ?
N1 Co1 N3 C8 18.2(4) . . . . ?
Cl1 Co1 N3 C8 -64.8(4) . . . . ?
Cl2 Co1 N3 C8 -170.4(3) . . . . ?
N2 Co1 N3 C12 -92.8(4) . . . . ?
N1 Co1 N3 C12 -163.0(5) . . . . ?
Cl1 Co1 N3 C12 114.1(4) . . . . ?
Cl2 Co1 N3 C12 8.4(4) . . . . ?
C7 N1 C1 C2 149.5(4) . . . . ?
C13 N1 C1 C2 -91.1(5) . . . . ?
Co1 N1 C1 C2 40.3(5) . . . . ?
C6 N2 C2 C3 0.2(8) . . . . ?
Co1 N2 C2 C3 175.3(4) . . . . ?
C6 N2 C2 C1 -177.4(5) . . . . ?
Co1 N2 C2 C1 -2.3(6) . . . . ?
N1 C1 C2 N2 -28.4(7) . . . . ?
N1 C1 C2 C3 154.0(5) . . . . ?
N2 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 177.6(5) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C2 N2 C6 C5 -0.8(8) . . . . ?
Co1 N2 C6 C5 -175.5(4) . . . . ?
C4 C5 C6 N2 1.0(9) . . . . ?
C13 N1 C7 C8 171.9(4) . . . . ?
C1 N1 C7 C8 -67.1(5) . . . . ?
Co1 N1 C7 C8 43.2(4) . . . . ?
C12 N3 C8 C9 0.7(8) . . . . ?
Co1 N3 C8 C9 179.5(4) . . . . ?
C12 N3 C8 C7 -177.4(5) . . . . ?
Co1 N3 C8 C7 1.5(6) . . . . ?
N1 C7 C8 N3 -33.5(6) . . . . ?
N1 C7 C8 C9 148.5(5) . . . . ?
N3 C8 C9 C10 -1.2(8) . . . . ?
C7 C8 C9 C10 176.7(5) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C8 N3 C12 C11 -0.2(8) . . . . ?
Co1 N3 C12 C11 -179.0(4) . . . . ?
C10 C11 C12 N3 0.3(9) . . . . ?
C7 N1 C13 C14 -175.7(5) . . . . ?
C1 N1 C13 C14 62.8(6) . . . . ?
Co1 N1 C13 C14 -58.9(6) . . . . ?
C18 N4 C14 C15 -1.0(8) . . . . ?
C18 N4 C14 C13 176.7(5) . . . . ?
N1 C13 C14 N4 -94.4(6) . . . . ?
N1 C13 C14 C15 83.4(7) . . . . ?
N4 C14 C15 C16 0.5(9) . . . . ?
C13 C14 C15 C16 -177.1(6) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C15 C16 C17 C18 1.3(11) . . . . ?
C14 N4 C18 C17 1.8(9) . . . . ?
C14 N4 C18 Br1 -178.9(4) . . . . ?
C16 C17 C18 N4 -2.0(10) . . . . ?
C16 C17 C18 Br1 178.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        29.07
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.174
