# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1954523'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cl2 Co N4 O4'
_chemical_formula_weight         464.20

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'
O O 0.0106 0.0060 '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                   9.5079(7)
_cell_length_b                   32.3832(14)
_cell_length_c                   13.8528(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.045(10)
_cell_angle_gamma                90
_cell_volume                     4006.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4656
_cell_measurement_theta_min      3.240
_cell_measurement_theta_max      23.249

_exptl_crystal_description       cube
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    1.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8280
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.591
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.591
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.591
_reflns_number_total             4656
_reflns_number_gt                3885
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0474P)²+5.4415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4656
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_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
Co Co 0.19735(7) 0.64595(2) 0.71093(5) 0.0334(2) Uani 1 1 d . . . . .
Co2 Co 0.69649(8) 0.60466(2) 0.22616(5) 0.0360(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55763(16) 0.66325(4) 0.17518(12) 0.0563(5) Uani 1 1 d . . . . .
Cl3 Cl 0.47285(19) 0.73380(4) 0.51921(14) 0.0583(5) Uani 1 1 d . . . . .
Cl4 Cl 1.27868(18) 0.50180(4) 0.20582(13) 0.0585(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16140(19) 0.58538(4) 0.62190(12) 0.0637(5) Uani 1 1 d . . . . .
N3 N 0.2376(5) 0.70401(11) 0.7998(3) 0.0371(12) Uani 1 1 d . . . . .
N2 N 0.4251(5) 0.65410(12) 0.7503(3) 0.0379(12) Uani 1 1 d . . . . .
N4 N 0.0304(5) 0.68257(12) 0.6058(3) 0.0436(13) Uani 1 1 d . . . . .
N7 N 0.8325(5) 0.54835(11) 0.2773(3) 0.0427(13) Uani 1 1 d . . . . .
N1 N 0.1432(4) 0.62992(11) 0.8385(3) 0.0351(11) Uani 1 1 d . . . . .
N6 N 0.6532(5) 0.58854(12) 0.3577(3) 0.0426(13) Uani 1 1 d . . . . .
N5 N 0.9103(5) 0.62664(11) 0.2552(3) 0.0400(12) Uani 1 1 d . . . . .
N8 N 0.6302(5) 0.57238(12) 0.0849(4) 0.0434(13) Uani 1 1 d . . . . .
C5 C 0.1832(5) 0.65588(14) 0.9191(4) 0.0360(14) Uani 1 1 d . . . . .
C24 C 0.6941(6) 0.55064(16) 0.3972(5) 0.0502(18) Uani 1 1 d . . . . .
C2 C 0.0566(6) 0.58249(17) 0.9362(5) 0.0541(18) Uani 1 1 d . . . . .
H2 H 0.0135 0.5571 0.9407 0.065 Uiso 1 1 calc R U . . .
C1 C 0.0769(6) 0.59396(15) 0.8479(5) 0.0430(16) Uani 1 1 d . . . . .
H1 H 0.0439 0.5764 0.7915 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1619(6) 0.64630(17) 1.0091(5) 0.0489(17) Uani 1 1 d . . . . .
H4 H 0.1888 0.6650 1.0633 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2655(6) 0.69416(15) 0.9080(4) 0.0430(15) Uani 1 1 d . . . . .
H6A H 0.2339 0.7172 0.9405 0.052 Uiso 1 1 calc R U . . .
H6B H 0.3721 0.6902 0.9429 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7610(8) 0.52370(16) 0.3379(5) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.8352 0.5058 0.3848 0.071 Uiso 1 1 calc R U . . .
H23B H 0.6836 0.5064 0.2919 0.071 Uiso 1 1 calc R U . . .
C8 C 0.4834(6) 0.69063(16) 0.7917(4) 0.0462(16) Uani 1 1 d . . . . .
C21 C 1.0246(6) 0.60183(15) 0.3052(4) 0.0445(16) Uani 1 1 d . . . . .
C28 C 0.5862(6) 0.61407(18) 0.4053(5) 0.0511(17) Uani 1 1 d . . . . .
H28 H 0.5602 0.6405 0.3791 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3701(7) 0.72289(15) 0.7871(5) 0.0481(16) Uani 1 1 d . . . . .
H7A H 0.4126 0.7431 0.8410 0.058 Uiso 1 1 calc R U . . .
H7B H 0.3419 0.7370 0.7215 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0997(7) 0.72875(14) 0.7555(5) 0.0494(17) Uani 1 1 d . . . . .
H13A H 0.1197 0.7573 0.7768 0.059 Uiso 1 1 calc R U . . .
H13B H 0.0226 0.7185 0.7805 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5197(6) 0.62388(18) 0.7454(5) 0.0506(17) Uani 1 1 d . . . . .
H12 H 0.4800 0.5987 0.7166 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1002(7) 0.60881(19) 1.0193(5) 0.0601(19) Uani 1 1 d . . . . .
H3 H 0.0883 0.6014 1.0809 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0460(7) 0.72613(14) 0.6402(5) 0.0546(19) Uani 1 1 d . . . . .
H14A H -0.0500 0.7400 0.6119 0.066 Uiso 1 1 calc R U . . .
H14B H 0.1166 0.7401 0.6149 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9413(6) 0.66363(16) 0.2227(5) 0.0493(17) Uani 1 1 d . . . . .
H17 H 0.8622 0.6805 0.1852 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8349(7) 0.52680(16) 0.1845(5) 0.0538(18) Uani 1 1 d . . . . .
H29A H 0.8631 0.4982 0.2006 0.065 Uiso 1 1 calc R U . . .
H29B H 0.9081 0.5395 0.1595 0.065 Uiso 1 1 calc R U . . .
C18 C 1.0840(7) 0.67730(18) 0.2428(5) 0.0574(19) Uani 1 1 d . . . . .
H18 H 1.1020 0.7035 0.2220 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6824(7) 0.52906(15) 0.1034(5) 0.0547(19) Uani 1 1 d . . . . .
H30A H 0.6860 0.5172 0.0400 0.066 Uiso 1 1 calc R U . . .
H30B H 0.6121 0.5131 0.1250 0.066 Uiso 1 1 calc R U . . .
C15 C 0.0325(10) 0.67960(19) 0.5020(5) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.0219 0.6512 0.4807 0.109 Uiso 1 1 calc R U . . .
H15B H 0.1258 0.6902 0.4999 0.109 Uiso 1 1 calc R U . . .
H15C H -0.0487 0.6954 0.4566 0.109 Uiso 1 1 calc R U . . .
O7 O 1.4003(7) 0.47798(18) 0.2069(6) 0.128(3) Uani 1 1 d . . . . .
C31 C 0.4674(7) 0.57325(18) 0.0314(5) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.4184 0.5596 0.0727 0.110 Uiso 1 1 calc R U . . .
H31B H 0.4435 0.5593 -0.0334 0.110 Uiso 1 1 calc R U . . .
H31C H 0.4339 0.6014 0.0201 0.110 Uiso 1 1 calc R U . . .
C27 C 0.5549(7) 0.6025(2) 0.4908(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.5058 0.6206 0.5207 0.080 Uiso 1 1 calc R U . . .
O4 O 0.6190(8) 0.7434(2) 0.5833(7) 0.153(3) Uani 1 1 d . . . . .
C22 C 0.9828(6) 0.56191(15) 0.3430(5) 0.0525(18) Uani 1 1 d . . . . .
H22A H 1.0556 0.5409 0.3433 0.063 Uiso 1 1 calc R U . . .
H22B H 0.9846 0.5654 0.4130 0.063 Uiso 1 1 calc R U . . .
C20 C 1.1707(7) 0.6136(2) 0.3245(5) 0.064(2) Uani 1 1 d . . . . .
H20 H 1.2487 0.5957 0.3580 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7016(9) 0.59309(19) 0.0201(5) 0.069(2) Uani 1 1 d . . . . .
H32A H 0.8083 0.5927 0.0536 0.104 Uiso 1 1 calc R U . . .
H32B H 0.6674 0.6212 0.0087 0.104 Uiso 1 1 calc R U . . .
H32C H 0.6760 0.5790 -0.0446 0.104 Uiso 1 1 calc R U . . .
O8 O 1.1939(8) 0.4791(3) 0.2548(6) 0.163(4) Uani 1 1 d . . . . .
C9 C 0.6350(7) 0.6968(2) 0.8303(5) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.6740 0.7220 0.8598 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6707(7) 0.6288(2) 0.7809(6) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.7331 0.6075 0.7752 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6663(8) 0.5380(2) 0.4842(5) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.6951 0.5117 0.5106 0.077 Uiso 1 1 calc R U . . .
C16 C -0.1145(6) 0.66540(19) 0.6080(6) 0.070(2) Uani 1 1 d . . . . .
H16A H -0.1169 0.6671 0.6766 0.105 Uiso 1 1 calc R U . . .
H16B H -0.1234 0.6371 0.5865 0.105 Uiso 1 1 calc R U . . .
H16C H -0.1961 0.6810 0.5623 0.105 Uiso 1 1 calc R U . . .
C19 C 1.2002(7) 0.6519(2) 0.2940(6) 0.072(2) Uani 1 1 d . . . . .
H19 H 1.2985 0.6606 0.3080 0.086 Uiso 1 1 calc R U . . .
O5 O 1.1832(8) 0.5075(2) 0.1054(5) 0.143(3) Uani 1 1 d . . . . .
C26 C 0.5966(9) 0.5639(2) 0.5321(6) 0.077(2) Uani 1 1 d . . . . .
H26 H 0.5780 0.5555 0.5909 0.092 Uiso 1 1 calc R U . . .
C10 C 0.7287(7) 0.6652(3) 0.8247(6) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.8319 0.6688 0.8510 0.093 Uiso 1 1 calc R U . . .
O1 O 0.3780(10) 0.7584(3) 0.5457(7) 0.204(5) Uani 1 1 d . . . . .
O3 O 0.4400(12) 0.7368(3) 0.4170(6) 0.203(5) Uani 1 1 d . . . . .
O6 O 1.3308(10) 0.5373(3) 0.2496(9) 0.251(7) Uani 1 1 d . . . . .
O2 O 0.4520(12) 0.6938(2) 0.5380(7) 0.200(5) 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
Co N2 2.061(4) . ?
Co N1 2.069(5) . ?
Co N4 2.112(4) . ?
Co N3 2.208(4) . ?
Co Cl1 2.2796(14) . ?
Co2 N5 2.059(4) . ?
Co2 N6 2.068(5) . ?
Co2 N8 2.115(4) . ?
Co2 N7 2.207(4) . ?
Co2 Cl2 2.2808(13) . ?
Cl3 O3 1.345(9) . ?
Cl3 O1 1.346(9) . ?
Cl3 O2 1.350(7) . ?
Cl3 O4 1.403(7) . ?
Cl4 O6 1.315(6) . ?
Cl4 O7 1.385(6) . ?
Cl4 O5 1.389(6) . ?
Cl4 O8 1.422(7) . ?
N3 C6 1.464(7) . ?
N3 C7 1.465(8) . ?
N3 C13 1.479(7) . ?
N2 C12 1.346(7) . ?
N2 C8 1.348(6) . ?
N4 C15 1.448(9) . ?
N4 C14 1.480(6) . ?
N4 C16 1.495(8) . ?
N7 C29 1.469(8) . ?
N7 C22 1.474(6) . ?
N7 C23 1.482(9) . ?
N1 C5 1.345(6) . ?
N1 C1 1.352(6) . ?
N6 C28 1.346(8) . ?
N6 C24 1.346(6) . ?
N5 C21 1.338(6) . ?
N5 C17 1.347(7) . ?
N8 C32 1.461(9) . ?
N8 C31 1.470(7) . ?
N8 C30 1.481(6) . ?
C5 C4 1.366(8) . ?
C5 C6 1.502(7) . ?
C24 C25 1.381(10) . ?
C24 C23 1.483(10) . ?
C2 C1 1.354(9) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 C3 1.376(8) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C8 C9 1.369(8) . ?
C8 C7 1.486(8) . ?
C21 C20 1.375(9) . ?
C21 C22 1.499(8) . ?
C28 C27 1.369(10) . ?
C28 H28 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 C14 1.503(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.359(9) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C18 1.363(9) . ?
C17 H17 0.9300 . ?
C29 C30 1.501(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 C19 1.364(8) . ?
C18 H18 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 C26 1.377(9) . ?
C27 H27 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C20 C19 1.371(9) . ?
C20 H20 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9300 . ?
C11 C10 1.353(9) . ?
C11 H11 0.9300 . ?
C25 C26 1.372(11) . ?
C25 H25 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C10 H10 0.9300 . ?

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 Co N1 110.65(17) . . ?
N2 Co N4 125.73(18) . . ?
N1 Co N4 112.41(19) . . ?
N2 Co N3 77.17(17) . . ?
N1 Co N3 77.50(16) . . ?
N4 Co N3 81.50(15) . . ?
N2 Co Cl1 101.69(13) . . ?
N1 Co Cl1 102.18(11) . . ?
N4 Co Cl1 99.91(12) . . ?
N3 Co Cl1 178.56(11) . . ?
N5 Co2 N6 113.35(17) . . ?
N5 Co2 N8 108.2(2) . . ?
N6 Co2 N8 127.19(17) . . ?
N5 Co2 N7 78.01(16) . . ?
N6 Co2 N7 77.32(18) . . ?
N8 Co2 N7 81.04(16) . . ?
N5 Co2 Cl2 101.59(11) . . ?
N6 Co2 Cl2 102.35(14) . . ?
N8 Co2 Cl2 99.64(11) . . ?
N7 Co2 Cl2 179.29(12) . . ?
O3 Cl3 O1 108.0(6) . . ?
O3 Cl3 O2 106.0(6) . . ?
O1 Cl3 O2 111.1(8) . . ?
O3 Cl3 O4 118.2(7) . . ?
O1 Cl3 O4 107.9(5) . . ?
O2 Cl3 O4 105.6(5) . . ?
O6 Cl4 O7 107.5(5) . . ?
O6 Cl4 O5 111.0(6) . . ?
O7 Cl4 O5 110.0(5) . . ?
O6 Cl4 O8 114.6(7) . . ?
O7 Cl4 O8 108.4(5) . . ?
O5 Cl4 O8 105.3(4) . . ?
C6 N3 C7 110.6(4) . . ?
C6 N3 C13 111.5(5) . . ?
C7 N3 C13 113.6(4) . . ?
C6 N3 Co 108.8(3) . . ?
C7 N3 Co 106.2(4) . . ?
C13 N3 Co 105.7(3) . . ?
C12 N2 C8 118.4(5) . . ?
C12 N2 Co 123.6(4) . . ?
C8 N2 Co 117.8(4) . . ?
C15 N4 C14 110.4(5) . . ?
C15 N4 C16 108.8(5) . . ?
C14 N4 C16 109.8(5) . . ?
C15 N4 Co 112.6(4) . . ?
C14 N4 Co 110.1(3) . . ?
C16 N4 Co 104.9(3) . . ?
C29 N7 C22 112.3(5) . . ?
C29 N7 C23 112.8(5) . . ?
C22 N7 C23 110.2(4) . . ?
C29 N7 Co2 107.2(3) . . ?
C22 N7 Co2 106.8(3) . . ?
C23 N7 Co2 107.1(4) . . ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Co 118.0(3) . . ?
C1 N1 Co 124.0(4) . . ?
C28 N6 C24 118.7(6) . . ?
C28 N6 Co2 123.2(4) . . ?
C24 N6 Co2 118.1(4) . . ?
C21 N5 C17 118.3(5) . . ?
C21 N5 Co2 117.8(3) . . ?
C17 N5 Co2 123.8(3) . . ?
C32 N8 C31 108.2(5) . . ?
C32 N8 C30 110.0(5) . . ?
C31 N8 C30 109.7(4) . . ?
C32 N8 Co2 106.7(3) . . ?
C31 N8 Co2 112.6(4) . . ?
C30 N8 Co2 109.4(3) . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 116.1(5) . . ?
C4 C5 C6 121.8(5) . . ?
N6 C24 C25 120.7(6) . . ?
N6 C24 C23 115.5(6) . . ?
C25 C24 C23 123.8(6) . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N3 C6 C5 111.5(4) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N7 C23 C24 111.4(5) . . ?
N7 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N7 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N2 C8 C9 121.3(6) . . ?
N2 C8 C7 114.4(5) . . ?
C9 C8 C7 124.3(5) . . ?
N5 C21 C20 121.4(5) . . ?
N5 C21 C22 115.7(5) . . ?
C20 C21 C22 122.9(5) . . ?
N6 C28 C27 122.4(6) . . ?
N6 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
N3 C7 C8 110.0(4) . . ?
N3 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C13 C14 109.9(5) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C12 C11 122.5(6) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
N4 C14 C13 110.9(4) . . ?
N4 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N5 C17 C18 122.5(5) . . ?
N5 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
N7 C29 C30 109.3(5) . . ?
N7 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
N7 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N8 C30 C29 110.8(4) . . ?
N8 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N7 C22 C21 111.0(4) . . ?
N7 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N7 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C11 C12 118.8(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 C20 119.4(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C25 C26 C27 118.1(8) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?

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
C1 N1 C5 C4 1.6(7) . . . . ?
Co N1 C5 C4 -175.0(4) . . . . ?
C1 N1 C5 C6 176.1(4) . . . . ?
Co N1 C5 C6 -0.5(6) . . . . ?
C28 N6 C24 C25 0.7(7) . . . . ?
Co2 N6 C24 C25 -179.2(4) . . . . ?
C28 N6 C24 C23 177.3(5) . . . . ?
Co2 N6 C24 C23 -2.5(6) . . . . ?
C5 N1 C1 C2 -3.3(8) . . . . ?
Co N1 C1 C2 173.1(4) . . . . ?
C3 C2 C1 N1 2.2(9) . . . . ?
N1 C5 C4 C3 1.2(8) . . . . ?
C6 C5 C4 C3 -173.0(5) . . . . ?
C7 N3 C6 C5 -146.7(5) . . . . ?
C13 N3 C6 C5 85.8(5) . . . . ?
Co N3 C6 C5 -30.4(5) . . . . ?
N1 C5 C6 N3 21.9(7) . . . . ?
C4 C5 C6 N3 -163.6(5) . . . . ?
C29 N7 C23 C24 -152.4(4) . . . . ?
C22 N7 C23 C24 81.1(5) . . . . ?
Co2 N7 C23 C24 -34.8(5) . . . . ?
N6 C24 C23 N7 26.3(7) . . . . ?
C25 C24 C23 N7 -157.2(5) . . . . ?
C12 N2 C8 C9 -1.6(9) . . . . ?
Co N2 C8 C9 172.7(5) . . . . ?
C12 N2 C8 C7 175.9(6) . . . . ?
Co N2 C8 C7 -9.8(7) . . . . ?
C17 N5 C21 C20 0.7(9) . . . . ?
Co2 N5 C21 C20 177.7(5) . . . . ?
C17 N5 C21 C22 177.6(5) . . . . ?
Co2 N5 C21 C22 -5.4(7) . . . . ?
C24 N6 C28 C27 -1.6(8) . . . . ?
Co2 N6 C28 C27 178.2(4) . . . . ?
C6 N3 C7 C8 77.4(6) . . . . ?
C13 N3 C7 C8 -156.3(5) . . . . ?
Co N3 C7 C8 -40.5(5) . . . . ?
N2 C8 C7 N3 35.0(7) . . . . ?
C9 C8 C7 N3 -147.6(6) . . . . ?
C6 N3 C13 C14 -160.9(4) . . . . ?
C7 N3 C13 C14 73.3(6) . . . . ?
Co N3 C13 C14 -42.8(5) . . . . ?
C8 N2 C12 C11 0.4(10) . . . . ?
Co N2 C12 C11 -173.6(5) . . . . ?
C5 C4 C3 C2 -2.4(9) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C15 N4 C14 C13 -159.3(6) . . . . ?
C16 N4 C14 C13 80.7(6) . . . . ?
Co N4 C14 C13 -34.3(7) . . . . ?
N3 C13 C14 N4 53.1(7) . . . . ?
C21 N5 C17 C18 -2.9(9) . . . . ?
Co2 N5 C17 C18 -179.7(5) . . . . ?
C22 N7 C29 C30 -157.3(5) . . . . ?
C23 N7 C29 C30 77.3(5) . . . . ?
Co2 N7 C29 C30 -40.3(6) . . . . ?
N5 C17 C18 C19 2.8(11) . . . . ?
C32 N8 C30 C29 78.7(6) . . . . ?
C31 N8 C30 C29 -162.3(6) . . . . ?
Co2 N8 C30 C29 -38.3(6) . . . . ?
N7 C29 C30 N8 53.8(7) . . . . ?
N6 C28 C27 C26 1.9(9) . . . . ?
C29 N7 C22 C21 82.2(6) . . . . ?
C23 N7 C22 C21 -151.1(5) . . . . ?
Co2 N7 C22 C21 -35.0(6) . . . . ?
N5 C21 C22 N7 28.5(7) . . . . ?
C20 C21 C22 N7 -154.7(6) . . . . ?
N5 C21 C20 C19 1.5(10) . . . . ?
C22 C21 C20 C19 -175.2(6) . . . . ?
N2 C8 C9 C10 1.2(11) . . . . ?
C7 C8 C9 C10 -176.1(7) . . . . ?
N2 C12 C11 C10 1.3(11) . . . . ?
N6 C24 C25 C26 -0.1(9) . . . . ?
C23 C24 C25 C26 -176.4(6) . . . . ?
C17 C18 C19 C20 -0.5(11) . . . . ?
C21 C20 C19 C18 -1.6(11) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C28 C27 C26 C25 -1.1(10) . . . . ?
C12 C11 C10 C9 -1.6(12) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1954537'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 Cl2 Co N4 O4'
_chemical_formula_weight         476.21

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'
O O 0.0106 0.0060 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.2832(8)
_cell_length_b                   7.3066(5)
_cell_length_c                   22.5865(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.779(6)
_cell_angle_gamma                90
_cell_volume                     2016.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7540
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.326
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4104
_reflns_number_gt                3333
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0539P)²+1.9203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4104
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.28411(3) 0.08469(6) 0.37140(2) 0.03413(15) Uani 1 1 d . . . . .
Cl1 Cl 0.42895(8) -0.10445(12) 0.38770(4) 0.0545(3) Uani 1 1 d . . . . .
C12 C 0.4313(3) 0.3942(5) 0.39183(15) 0.0461(8) Uani 1 1 d . . . . .
H12A H 0.4993 0.3267 0.3995 0.055 Uiso 1 1 calc R U . . .
H12B H 0.4442 0.5191 0.4052 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0146(4) -0.3652(6) 0.3065(2) 0.0740(13) Uani 1 1 d . . . . .
H3 H -0.0368 -0.4570 0.2973 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3936(3) 0.2514(6) 0.48460(15) 0.0549(10) Uani 1 1 d . . . . .
H9A H 0.4299 0.3543 0.5053 0.066 Uiso 1 1 calc R U . . .
H9B H 0.4480 0.1570 0.4807 0.066 Uiso 1 1 calc R U . . .
N3 N 0.3473(2) 0.3107(4) 0.42472(11) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.1020(4) -0.3458(6) 0.27383(19) 0.0642(11) Uani 1 1 d . . . . .
H2 H 0.1103 -0.4227 0.2418 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0036(3) -0.2492(6) 0.3525(2) 0.0691(12) Uani 1 1 d . . . . .
H4 H -0.0557 -0.2605 0.3748 0.083 Uiso 1 1 calc R U . . .
N2 N 0.1689(2) 0.1256(4) 0.43306(13) 0.0497(7) Uani 1 1 d . . . . .
C15 C 0.4032(4) 0.5008(6) 0.22747(19) 0.0665(12) Uani 1 1 d . . . . .
H15 H 0.4303 0.5814 0.2007 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4365(3) 0.5142(5) 0.28704(18) 0.0564(10) Uani 1 1 d . . . . .
H14 H 0.4864 0.6038 0.3010 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3302(4) 0.3687(6) 0.20779(16) 0.0616(11) Uani 1 1 d . . . . .
H16 H 0.3072 0.3571 0.1675 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0805(3) -0.1150(5) 0.36602(17) 0.0490(9) Uani 1 1 d . . . . .
N1 N 0.1668(2) -0.0965(4) 0.33460(12) 0.0415(6) Uani 1 1 d . . . . .
C11 C 0.1488(3) 0.3236(6) 0.43500(18) 0.0612(11) Uani 1 1 d . . . . .
H11A H 0.1213 0.3546 0.4725 0.073 Uiso 1 1 calc R U . . .
H11B H 0.0932 0.3565 0.4032 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3953(3) 0.3931(4) 0.32627(15) 0.0385(7) Uani 1 1 d . . . . .
N4 N 0.3232(2) 0.2648(4) 0.30710(11) 0.0359(6) Uani 1 1 d . . . . .
C7 C 0.2221(4) 0.0548(7) 0.49009(19) 0.0699(13) Uani 1 1 d . . . . .
H7A H 0.2561 -0.0618 0.4828 0.084 Uiso 1 1 calc R U . . .
H7B H 0.1662 0.0325 0.5166 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0692(4) 0.0202(8) 0.4144(2) 0.0842(16) Uani 1 1 d . . . . .
H6A H 0.0111 0.1052 0.4012 0.101 Uiso 1 1 calc R U . . .
H6B H 0.0471 -0.0445 0.4487 0.101 Uiso 1 1 calc R U . . .
C1 C 0.1766(3) -0.2109(5) 0.28936(16) 0.0500(9) Uani 1 1 d . . . . .
H1 H 0.2366 -0.1984 0.2676 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2913(3) 0.2530(5) 0.24861(14) 0.0470(8) Uani 1 1 d . . . . .
H17 H 0.2411 0.1631 0.2353 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2524(3) 0.4328(5) 0.42839(16) 0.0499(9) Uani 1 1 d . . . . .
H10A H 0.2419 0.5072 0.3927 0.060 Uiso 1 1 calc R U . . .
H10B H 0.2669 0.5142 0.4622 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3064(4) 0.1787(7) 0.52050(17) 0.0710(13) Uani 1 1 d . . . . .
H8A H 0.3424 0.1136 0.5544 0.085 Uiso 1 1 calc R U . . .
H8B H 0.2689 0.2825 0.5359 0.085 Uiso 1 1 calc R U . . .
Cl2 Cl 0.21087(8) -0.33780(14) 0.60615(4) 0.0544(3) Uani 1 1 d . . . . .
O2 O 0.1328(4) -0.3839(8) 0.5585(2) 0.147(2) Uani 1 1 d . . . . .
O4 O 0.3009(3) -0.2930(9) 0.5788(3) 0.169(3) Uani 1 1 d . . . . .
O1 O 0.1722(5) -0.1849(9) 0.6321(2) 0.180(3) Uani 1 1 d . . . . .
O3 O 0.2304(7) -0.4743(10) 0.6433(3) 0.227(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.053(3) . ?
Co1 N1 2.069(3) . ?
Co1 N2 2.104(3) . ?
Co1 N3 2.143(3) . ?
Co1 Cl1 2.2536(10) . ?
C12 N3 1.464(4) . ?
C12 C13 1.502(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 C4 1.358(6) . ?
C3 C2 1.370(6) . ?
C3 H3 0.9300 . ?
C9 N3 1.478(4) . ?
C9 C8 1.504(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C10 1.476(4) . ?
C2 C1 1.368(5) . ?
C2 H2 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
N2 C11 1.469(5) . ?
N2 C6 1.472(5) . ?
N2 C7 1.478(5) . ?
C15 C16 1.361(6) . ?
C15 C14 1.370(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.384(5) . ?
C14 H14 0.9300 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C5 N1 1.341(4) . ?
C5 C6 1.489(6) . ?
N1 C1 1.335(4) . ?
C11 C10 1.523(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 N4 1.331(4) . ?
N4 C17 1.342(4) . ?
C7 C8 1.491(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
Cl2 O3 1.311(5) . ?
Cl2 O4 1.360(4) . ?
Cl2 O1 1.369(5) . ?
Cl2 O2 1.409(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
N4 Co1 N1 109.22(11) . . ?
N4 Co1 N2 126.73(12) . . ?
N1 Co1 N2 82.48(11) . . ?
N4 Co1 N3 78.82(10) . . ?
N1 Co1 N3 156.53(11) . . ?
N2 Co1 N3 75.42(11) . . ?
N4 Co1 Cl1 105.77(8) . . ?
N1 Co1 Cl1 100.36(8) . . ?
N2 Co1 Cl1 123.46(10) . . ?
N3 Co1 Cl1 98.36(8) . . ?
N3 C12 C13 110.2(3) . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N3 C9 C8 111.5(3) . . ?
N3 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C12 N3 C10 112.2(3) . . ?
C12 N3 C9 111.1(3) . . ?
C10 N3 C9 111.0(3) . . ?
C12 N3 Co1 105.65(19) . . ?
C10 N3 Co1 104.7(2) . . ?
C9 N3 Co1 111.9(2) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C11 N2 C6 112.7(4) . . ?
C11 N2 C7 112.3(3) . . ?
C6 N2 C7 110.4(4) . . ?
C11 N2 Co1 106.6(2) . . ?
C6 N2 Co1 109.4(2) . . ?
C7 N2 Co1 105.1(2) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 117.3(3) . . ?
C4 C5 C6 121.6(4) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Co1 126.5(2) . . ?
C5 N1 Co1 114.1(2) . . ?
N2 C11 C10 111.6(3) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N4 C13 C14 121.1(3) . . ?
N4 C13 C12 116.4(3) . . ?
C14 C13 C12 122.5(3) . . ?
C13 N4 C17 118.9(3) . . ?
C13 N4 Co1 114.6(2) . . ?
C17 N4 Co1 126.1(2) . . ?
N2 C7 C8 114.5(4) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C6 C5 114.9(3) . . ?
N2 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N4 C17 C16 122.3(4) . . ?
N4 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N3 C10 C11 111.2(3) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 H8A 107.9 . . ?
C9 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C9 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
O3 Cl2 O4 111.7(4) . . ?
O3 Cl2 O1 113.3(5) . . ?
O4 Cl2 O1 109.4(5) . . ?
O3 Cl2 O2 112.0(5) . . ?
O4 Cl2 O2 103.4(4) . . ?
O1 Cl2 O2 106.5(3) . . ?

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
C13 C12 N3 C10 -74.8(3) . . . . ?
C13 C12 N3 C9 160.2(3) . . . . ?
C13 C12 N3 Co1 38.7(3) . . . . ?
C8 C9 N3 C12 175.6(3) . . . . ?
C8 C9 N3 C10 50.1(4) . . . . ?
C8 C9 N3 Co1 -66.5(4) . . . . ?
C4 C3 C2 C1 1.0(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C16 C15 C14 C13 0.0(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C3 C4 C5 C6 177.4(5) . . . . ?
C4 C5 N1 C1 0.4(6) . . . . ?
C6 C5 N1 C1 -177.3(4) . . . . ?
C4 C5 N1 Co1 -170.3(3) . . . . ?
C6 C5 N1 Co1 12.1(5) . . . . ?
C6 N2 C11 C10 -156.1(3) . . . . ?
C7 N2 C11 C10 78.5(4) . . . . ?
Co1 N2 C11 C10 -36.0(4) . . . . ?
C15 C14 C13 N4 -0.5(6) . . . . ?
C15 C14 C13 C12 177.5(4) . . . . ?
N3 C12 C13 N4 -25.0(4) . . . . ?
N3 C12 C13 C14 156.9(3) . . . . ?
C14 C13 N4 C17 0.6(5) . . . . ?
C12 C13 N4 C17 -177.5(3) . . . . ?
C14 C13 N4 Co1 174.4(3) . . . . ?
C12 C13 N4 Co1 -3.7(4) . . . . ?
C11 N2 C7 C8 -38.6(5) . . . . ?
C6 N2 C7 C8 -165.3(4) . . . . ?
Co1 N2 C7 C8 76.9(4) . . . . ?
C11 N2 C6 C5 130.2(4) . . . . ?
C7 N2 C6 C5 -103.3(5) . . . . ?
Co1 N2 C6 C5 11.8(5) . . . . ?
N1 C5 C6 N2 -16.4(6) . . . . ?
C4 C5 C6 N2 166.0(4) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
Co1 N1 C1 C2 169.5(3) . . . . ?
C3 C2 C1 N1 -0.8(6) . . . . ?
C13 N4 C17 C16 -0.2(5) . . . . ?
Co1 N4 C17 C16 -173.1(3) . . . . ?
C15 C16 C17 N4 -0.4(6) . . . . ?
C12 N3 C10 C11 153.2(3) . . . . ?
C9 N3 C10 C11 -81.8(4) . . . . ?
Co1 N3 C10 C11 39.1(3) . . . . ?
N2 C11 C10 N3 -2.8(4) . . . . ?
N2 C7 C8 C9 -50.6(6) . . . . ?
N3 C9 C8 C7 43.1(5) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1954539'
loop_
_audit_author_name
_audit_author_address
'marappan velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H44 B Cl Co N4'
_chemical_formula_weight         697.99

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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.8205(9)
_cell_length_b                   14.0434(11)
_cell_length_c                   26.706(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3683.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7559
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.648
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_point_group_measured_fraction_full 0.746
_reflns_number_total             5588
_reflns_number_gt                4759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_max     0.508
_reflns_Friedel_fraction_full    0.517

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1694P)²+0.1413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.061(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5588
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2458
_refine_ls_wR_factor_gt          0.2308
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.36445(10) 0.30077(7) 0.56591(3) 0.0578(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4660(4) 0.2273(2) 0.49947(11) 0.1140(11) Uani 1 1 d . . . . .
C24 C 0.3205(6) 0.8594(4) 0.3075(2) 0.0472(13) Uani 1 1 d . . . . .
N1 N 0.2769(7) 0.4105(5) 0.5279(2) 0.0647(15) Uani 1 1 d . . . . .
C36 C 0.5501(6) 0.7750(4) 0.3310(2) 0.0459(13) Uani 1 1 d . . . . .
C18 C 0.3159(7) 0.6713(5) 0.3295(3) 0.0526(15) Uani 1 1 d . . . . .
N3 N 0.2582(9) 0.1845(5) 0.5915(2) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.3296(9) 1.0240(5) 0.2788(3) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.3784(9) 0.5991(5) 0.3025(3) 0.0633(18) Uani 1 1 d . . . . .
C35 C 0.4038(9) 0.7315(6) 0.4393(3) 0.0678(19) Uani 1 1 d . . . . .
C25 C 0.2142(8) 0.8460(5) 0.2732(3) 0.0628(17) Uani 1 1 d . . . . .
C30 C 0.3555(7) 0.7930(5) 0.4028(2) 0.0547(14) Uani 1 1 d . . . . .
C41 C 0.5913(9) 0.7724(5) 0.2805(3) 0.0659(18) Uani 1 1 d . . . . .
C26 C 0.1710(10) 0.9198(7) 0.2423(4) 0.083(3) Uani 1 1 d . . . . .
C29 C 0.3745(8) 0.9500(5) 0.3093(3) 0.0632(18) Uani 1 1 d . . . . .
C37 C 0.6527(7) 0.7818(6) 0.3661(3) 0.0663(19) Uani 1 1 d . . . . .
C23 C 0.1788(8) 0.6518(6) 0.3437(3) 0.069(2) Uani 1 1 d . . . . .
C27 C 0.2264(9) 1.0099(6) 0.2461(3) 0.072(2) Uani 1 1 d . . . . .
C20 C 0.3169(11) 0.5142(7) 0.2901(4) 0.089(3) Uani 1 1 d . . . . .
C39 C 0.8283(8) 0.7796(7) 0.3035(6) 0.097(4) Uani 1 1 d . . . . .
C40 C 0.7291(10) 0.7737(6) 0.2668(4) 0.079(3) Uani 1 1 d . . . . .
C22 C 0.1140(10) 0.5690(7) 0.3312(4) 0.086(3) Uani 1 1 d . . . . .
C21 C 0.1791(12) 0.4985(7) 0.3053(5) 0.093(3) Uani 1 1 d . . . . .
C31 C 0.2706(11) 0.8657(7) 0.4201(3) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.3112(11) 0.4312(7) 0.4790(3) 0.083(2) Uani 1 1 d . . . . .
C32 C 0.2415(17) 0.8773(9) 0.4720(4) 0.116(5) Uani 1 1 d . . . . .
C38 C 0.7916(8) 0.7831(9) 0.3538(5) 0.101(4) Uani 1 1 d . . . . .
C34 C 0.3764(13) 0.7425(8) 0.4894(3) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.1544(15) 0.1957(12) 0.6214(7) 0.125(5) Uani 1 1 d . . . . .
B1 B 0.3850(7) 0.7745(5) 0.3432(3) 0.0475(15) Uani 1 1 d . . . . .
C5 C 0.1780(14) 0.4607(7) 0.5484(5) 0.103(3) Uani 1 1 d . . . . .
C4 C 0.1090(16) 0.5363(9) 0.5213(6) 0.115(4) Uani 1 1 d . . . . .
C33 C 0.2932(14) 0.8150(9) 0.5053(3) 0.103(4) Uani 1 1 d . . . . .
C9 C 0.069(2) 0.1331(17) 0.6403(6) 0.154(7) Uani 1 1 d . . . . .
C10 C 0.099(4) 0.043(2) 0.6252(6) 0.232(18) Uani 1 1 d . . . . .
C3 C 0.1451(17) 0.5559(8) 0.4769(6) 0.106(4) Uani 1 1 d . . . . .
C2 C 0.2480(18) 0.5072(9) 0.4530(5) 0.119(4) Uani 1 1 d . . . . .
C11 C 0.219(4) 0.0183(11) 0.5958(7) 0.238(18) Uani 1 1 d . . . . .
C12 C 0.290(3) 0.0982(10) 0.5783(5) 0.185(11) Uani 1 1 d . . . . .
N4 N 0.5376(8) 0.3334(8) 0.6127(4) 0.109(3) Uani 1 1 d . . . . .
C16 C 0.629(2) 0.243(2) 0.6102(11) 0.197(10) Uani 1 1 d . . . . .
C15 C 0.508(4) 0.324(4) 0.6696(14) 0.36(3) Uani 1 1 d . . . . .
C17 C 0.595(3) 0.410(2) 0.5990(18) 0.40(3) Uani 1 1 d . . . . .
N2 N 0.2230(8) 0.3656(7) 0.6230(3) 0.084(2) Uani 1 1 d . . . . .
C7 C 0.1060(16) 0.289(4) 0.6163(6) 0.27(2) Uani 1 1 d . . . . .
C14 C 0.4078(19) 0.410(2) 0.6806(6) 0.169(9) Uani 1 1 d . . . . .
C6 C 0.151(3) 0.437(2) 0.6002(7) 0.243(17) Uani 1 1 d . . . . .
C13A C 0.270(4) 0.450(3) 0.6541(14) 0.250(14) Uiso 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 N1 2.036(6) . ?
Co1 N3 2.054(7) . ?
Co1 N4 2.159(10) . ?
Co1 N2 2.253(7) . ?
Co1 Cl1 2.282(3) . ?
C24 C29 1.379(10) . ?
C24 C25 1.402(10) . ?
C24 B1 1.652(9) . ?
N1 C5 1.319(13) . ?
N1 C1 1.379(11) . ?
C36 C37 1.380(10) . ?
C36 C41 1.409(10) . ?
C36 B1 1.653(9) . ?
C18 C19 1.388(10) . ?
C18 C23 1.425(11) . ?
C18 B1 1.641(9) . ?
N3 C8 1.304(18) . ?
N3 C12 1.301(18) . ?
C28 C27 1.353(13) . ?
C28 C29 1.392(11) . ?
C19 C20 1.378(12) . ?
C35 C34 1.374(12) . ?
C35 C30 1.387(10) . ?
C25 C26 1.392(11) . ?
C30 C31 1.396(11) . ?
C30 B1 1.638(10) . ?
C41 C40 1.402(12) . ?
C26 C27 1.381(14) . ?
C37 C38 1.403(12) . ?
C23 C22 1.367(12) . ?
C20 C21 1.430(16) . ?
C39 C40 1.385(17) . ?
C39 C38 1.390(18) . ?
C22 C21 1.365(17) . ?
C31 C32 1.426(13) . ?
C1 C2 1.415(16) . ?
C32 C33 1.345(17) . ?
C34 C33 1.373(17) . ?
C8 C9 1.32(2) . ?
C8 C7 1.40(5) . ?
C5 C6 1.447(19) . ?
C5 C4 1.453(16) . ?
C4 C3 1.27(2) . ?
C9 C10 1.37(4) . ?
C10 C11 1.46(5) . ?
C3 C2 1.38(2) . ?
C11 C12 1.40(2) . ?
N4 C17 1.27(2) . ?
N4 C15 1.55(4) . ?
N4 C16 1.55(3) . ?
C15 C14 1.59(6) . ?
N2 C6 1.369(19) . ?
N2 C13A 1.52(4) . ?
N2 C7 1.58(4) . ?
C14 C13A 1.63(4) . ?
C6 C13A 1.86(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 123.6(3) . . ?
N1 Co1 N4 117.4(4) . . ?
N3 Co1 N4 112.1(4) . . ?
N1 Co1 N2 76.8(3) . . ?
N3 Co1 N2 77.5(3) . . ?
N4 Co1 N2 90.5(4) . . ?
N1 Co1 Cl1 98.0(2) . . ?
N3 Co1 Cl1 97.0(2) . . ?
N4 Co1 Cl1 101.6(3) . . ?
N2 Co1 Cl1 167.9(2) . . ?
C29 C24 C25 115.6(6) . . ?
C29 C24 B1 119.9(6) . . ?
C25 C24 B1 124.5(6) . . ?
C5 N1 C1 117.4(8) . . ?
C5 N1 Co1 120.5(7) . . ?
C1 N1 Co1 121.9(6) . . ?
C37 C36 C41 116.3(7) . . ?
C37 C36 B1 125.6(6) . . ?
C41 C36 B1 118.0(6) . . ?
C19 C18 C23 114.5(7) . . ?
C19 C18 B1 125.3(6) . . ?
C23 C18 B1 120.2(7) . . ?
C8 N3 C12 117.7(12) . . ?
C8 N3 Co1 120.4(9) . . ?
C12 N3 Co1 121.9(10) . . ?
C27 C28 C29 120.4(7) . . ?
C20 C19 C18 124.4(8) . . ?
C34 C35 C30 123.3(9) . . ?
C26 C25 C24 121.0(7) . . ?
C35 C30 C31 115.2(7) . . ?
C35 C30 B1 121.6(6) . . ?
C31 C30 B1 122.9(6) . . ?
C40 C41 C36 121.7(8) . . ?
C27 C26 C25 121.2(8) . . ?
C24 C29 C28 123.2(7) . . ?
C36 C37 C38 123.5(9) . . ?
C22 C23 C18 122.6(9) . . ?
C28 C27 C26 118.5(7) . . ?
C19 C20 C21 118.6(10) . . ?
C40 C39 C38 120.2(8) . . ?
C39 C40 C41 119.7(9) . . ?
C23 C22 C21 121.5(9) . . ?
C22 C21 C20 118.4(9) . . ?
C30 C31 C32 121.7(9) . . ?
N1 C1 C2 121.0(11) . . ?
C33 C32 C31 119.5(10) . . ?
C39 C38 C37 118.6(10) . . ?
C33 C34 C35 120.0(10) . . ?
N3 C8 C9 130.8(19) . . ?
N3 C8 C7 108.5(14) . . ?
C9 C8 C7 116(2) . . ?
C30 B1 C18 106.4(5) . . ?
C30 B1 C36 111.4(5) . . ?
C18 B1 C36 111.4(5) . . ?
C30 B1 C24 112.2(5) . . ?
C18 B1 C24 110.5(5) . . ?
C36 B1 C24 105.1(5) . . ?
N1 C5 C6 114.1(11) . . ?
N1 C5 C4 121.8(11) . . ?
C6 C5 C4 124.0(12) . . ?
C3 C4 C5 119.6(13) . . ?
C32 C33 C34 120.2(9) . . ?
C8 C9 C10 112(2) . . ?
C9 C10 C11 123.3(16) . . ?
C4 C3 C2 122.0(12) . . ?
C3 C2 C1 118.0(12) . . ?
C12 C11 C10 113(2) . . ?
N3 C12 C11 123(2) . . ?
C17 N4 C15 116(3) . . ?
C17 N4 C16 115(2) . . ?
C15 N4 C16 95(2) . . ?
C17 N4 Co1 111.3(12) . . ?
C15 N4 Co1 113.7(9) . . ?
C16 N4 Co1 105.0(12) . . ?
N4 C15 C14 103.7(18) . . ?
C6 N2 C13A 80(2) . . ?
C6 N2 C7 94(2) . . ?
C13A N2 C7 144.1(18) . . ?
C6 N2 Co1 108.3(8) . . ?
C13A N2 Co1 120.0(16) . . ?
C7 N2 Co1 95.6(10) . . ?
C8 C7 N2 112.2(14) . . ?
C15 C14 C13A 133.9(19) . . ?
N2 C6 C5 119.9(14) . . ?
N2 C6 C13A 53.4(15) . . ?
C5 C6 C13A 127(3) . . ?
N2 C13A C14 103(2) . . ?
N2 C13A C6 46.5(13) . . ?
C14 C13A C6 146(2) . . ?

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
C23 C18 C19 C20 -0.6(12) . . . . ?
B1 C18 C19 C20 -177.8(8) . . . . ?
C29 C24 C25 C26 1.8(12) . . . . ?
B1 C24 C25 C26 -176.1(8) . . . . ?
C34 C35 C30 C31 -2.8(13) . . . . ?
C34 C35 C30 B1 -177.2(9) . . . . ?
C37 C36 C41 C40 1.9(10) . . . . ?
B1 C36 C41 C40 179.2(7) . . . . ?
C24 C25 C26 C27 -3.2(15) . . . . ?
C25 C24 C29 C28 -0.9(12) . . . . ?
B1 C24 C29 C28 177.1(7) . . . . ?
C27 C28 C29 C24 1.4(13) . . . . ?
C41 C36 C37 C38 -2.1(12) . . . . ?
B1 C36 C37 C38 -179.1(9) . . . . ?
C19 C18 C23 C22 -0.7(11) . . . . ?
B1 C18 C23 C22 176.7(7) . . . . ?
C29 C28 C27 C26 -2.6(13) . . . . ?
C25 C26 C27 C28 3.5(15) . . . . ?
C18 C19 C20 C21 0.6(15) . . . . ?
C38 C39 C40 C41 0.7(15) . . . . ?
C36 C41 C40 C39 -1.3(12) . . . . ?
C18 C23 C22 C21 1.9(14) . . . . ?
C23 C22 C21 C20 -1.8(16) . . . . ?
C19 C20 C21 C22 0.6(16) . . . . ?
C35 C30 C31 C32 2.6(16) . . . . ?
B1 C30 C31 C32 176.9(11) . . . . ?
C5 N1 C1 C2 3.6(16) . . . . ?
Co1 N1 C1 C2 179.3(9) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C40 C39 C38 C37 -0.8(17) . . . . ?
C36 C37 C38 C39 1.6(17) . . . . ?
C30 C35 C34 C33 2.6(16) . . . . ?
C12 N3 C8 C9 -3(3) . . . . ?
Co1 N3 C8 C9 176.5(17) . . . . ?
C12 N3 C8 C7 -158.2(18) . . . . ?
Co1 N3 C8 C7 21(2) . . . . ?
C35 C30 B1 C18 60.7(8) . . . . ?
C31 C30 B1 C18 -113.3(8) . . . . ?
C35 C30 B1 C36 -60.9(8) . . . . ?
C31 C30 B1 C36 125.1(8) . . . . ?
C35 C30 B1 C24 -178.4(7) . . . . ?
C31 C30 B1 C24 7.7(10) . . . . ?
C19 C18 B1 C30 -133.2(7) . . . . ?
C23 C18 B1 C30 49.7(8) . . . . ?
C19 C18 B1 C36 -11.7(9) . . . . ?
C23 C18 B1 C36 171.3(6) . . . . ?
C19 C18 B1 C24 104.8(7) . . . . ?
C23 C18 B1 C24 -72.3(8) . . . . ?
C37 C36 B1 C30 5.1(9) . . . . ?
C41 C36 B1 C30 -171.9(6) . . . . ?
C37 C36 B1 C18 -113.5(7) . . . . ?
C41 C36 B1 C18 69.5(7) . . . . ?
C37 C36 B1 C24 126.8(7) . . . . ?
C41 C36 B1 C24 -50.2(7) . . . . ?
C29 C24 B1 C30 68.1(8) . . . . ?
C25 C24 B1 C30 -114.1(7) . . . . ?
C29 C24 B1 C18 -173.3(7) . . . . ?
C25 C24 B1 C18 4.5(9) . . . . ?
C29 C24 B1 C36 -53.0(8) . . . . ?
C25 C24 B1 C36 124.8(7) . . . . ?
C1 N1 C5 C6 -178(2) . . . . ?
Co1 N1 C5 C6 6(2) . . . . ?
C1 N1 C5 C4 -1.2(16) . . . . ?
Co1 N1 C5 C4 -177.0(10) . . . . ?
N1 C5 C4 C3 -1(2) . . . . ?
C6 C5 C4 C3 176(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C35 C34 C33 C32 -2(2) . . . . ?
N3 C8 C9 C10 0(3) . . . . ?
C7 C8 C9 C10 154(2) . . . . ?
C8 C9 C10 C11 6(3) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C9 C10 C11 C12 -9(4) . . . . ?
C8 N3 C12 C11 -2(3) . . . . ?
Co1 N3 C12 C11 179(2) . . . . ?
C10 C11 C12 N3 7(4) . . . . ?
C17 N4 C15 C14 61(2) . . . . ?
C16 N4 C15 C14 -178.0(16) . . . . ?
Co1 N4 C15 C14 -69.4(19) . . . . ?
N3 C8 C7 N2 -52(2) . . . . ?
C9 C8 C7 N2 148.2(15) . . . . ?
C6 N2 C7 C8 161.6(15) . . . . ?
C13A N2 C7 C8 -119(3) . . . . ?
Co1 N2 C7 C8 52.8(15) . . . . ?
N4 C15 C14 C13A 49(3) . . . . ?
C13A N2 C6 C5 116(3) . . . . ?
C7 N2 C6 C5 -100(3) . . . . ?
Co1 N2 C6 C5 -2(4) . . . . ?
C7 N2 C6 C13A 144.2(17) . . . . ?
Co1 N2 C6 C13A -118.5(16) . . . . ?
N1 C5 C6 N2 -2(4) . . . . ?
C4 C5 C6 N2 -179(2) . . . . ?
N1 C5 C6 C13A 63(3) . . . . ?
C4 C5 C6 C13A -114(2) . . . . ?
C6 N2 C13A C14 -162(2) . . . . ?
C7 N2 C13A C14 115(4) . . . . ?
Co1 N2 C13A C14 -56(2) . . . . ?
C7 N2 C13A C6 -83(3) . . . . ?
Co1 N2 C13A C6 105.5(14) . . . . ?
C15 C14 C13A N2 18(4) . . . . ?
C15 C14 C13A C6 -6(7) . . . . ?
C5 C6 C13A N2 -103(2) . . . . ?
N2 C6 C13A C14 33(4) . . . . ?
C5 C6 C13A C14 -69(5) . . . . ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6

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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1954536'
loop_
_audit_author_name
_audit_author_address
'Marappan Velusamy'
;North Eastern Hill University
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H46 B Cl Co N4'
_chemical_formula_weight         724.03

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'
B B 0.0013 0.0007 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.0327(9)
_cell_length_b                   10.7162(6)
_cell_length_c                   22.6792(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.025(6)
_cell_angle_gamma                90
_cell_volume                     3725.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7590
_cell_measurement_theta_min      3.178
_cell_measurement_theta_max      26.372

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  EOS,GEMINI
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13959
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7590
_reflns_number_gt                5382
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0447P)²+0.5046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7590
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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_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 0.33437(2) 0.76110(3) 0.94345(2) 0.03714(11) Uani 1 1 d . . . . .
Cl1 Cl 0.43115(5) 0.73696(7) 1.03813(3) 0.0616(2) Uani 1 1 d . . . . .
N1 N 0.27048(11) 0.61666(17) 0.88656(8) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.22715(13) 0.8037(2) 0.97565(9) 0.0451(5) Uani 1 1 d . . . . .
N3 N 0.32485(13) 0.9231(2) 0.88982(9) 0.0496(5) Uani 1 1 d . . . . .
N2 N 0.43436(13) 0.7369(2) 0.89314(9) 0.0471(5) Uani 1 1 d . . . . .
C32 C 0.21453(14) -0.0066(2) 0.66098(9) 0.0376(5) Uani 1 1 d . . . . .
C26 C 0.18707(15) 0.1511(2) 0.57084(10) 0.0372(5) Uani 1 1 d . . . . .
C38 C 0.29267(15) 0.2241(2) 0.68206(10) 0.0388(5) Uani 1 1 d . . . . .
C33 C 0.14916(16) -0.0809(2) 0.67276(10) 0.0418(6) Uani 1 1 d . . . . .
H38 H 0.0979 -0.0428 0.6747 0.050 Uiso 1 1 calc R U . . .
C5 C 0.31674(15) 0.5221(2) 0.87220(10) 0.0419(6) Uani 1 1 d . . . . .
C1 C 0.18738(14) 0.6312(2) 0.85186(10) 0.0396(5) Uani 1 1 d . . . . .
H25 H 0.1542 0.6937 0.8625 0.047 Uiso 1 1 calc R U . . .
C20 C 0.12611(14) 0.2075(2) 0.66891(10) 0.0365(5) Uani 1 1 d . . . . .
C37 C 0.28769(16) -0.0734(2) 0.65638(10) 0.0479(6) Uani 1 1 d . . . . .
H34 H 0.3325 -0.0297 0.6473 0.058 Uiso 1 1 calc R U . . .
C39 C 0.30154(17) 0.3491(2) 0.66631(11) 0.0479(6) Uani 1 1 d . . . . .
H31 H 0.2580 0.3842 0.6341 0.057 Uiso 1 1 calc R U . . .
C4 C 0.28071(17) 0.4455(2) 0.82220(11) 0.0505(7) Uani 1 1 d . . . . .
H22 H 0.3131 0.3800 0.8133 0.061 Uiso 1 1 calc R U . . .
C25 C 0.11482(16) 0.1789(2) 0.72644(10) 0.0461(6) Uani 1 1 d . . . . .
H50 H 0.1502 0.1180 0.7505 0.055 Uiso 1 1 calc R U . . .
C31 C 0.25486(17) 0.1648(2) 0.54453(11) 0.0453(6) Uani 1 1 d . . . . .
H40 H 0.3107 0.1793 0.5705 0.054 Uiso 1 1 calc R U . . .
C23 C 0.00088(17) 0.3292(3) 0.71560(14) 0.0621(8) Uani 1 1 d . . . . .
H48 H -0.0403 0.3688 0.7307 0.075 Uiso 1 1 calc R U . . .
C27 C 0.10578(17) 0.1293(3) 0.52900(11) 0.0527(7) Uani 1 1 d . . . . .
H44 H 0.0580 0.1183 0.5438 0.063 Uiso 1 1 calc R U . . .
C2 C 0.14924(16) 0.5585(2) 0.80151(11) 0.0483(6) Uani 1 1 d . . . . .
H24 H 0.0916 0.5717 0.7784 0.058 Uiso 1 1 calc R U . . .
C21 C 0.07137(16) 0.3012(3) 0.63696(11) 0.0481(6) Uani 1 1 d . . . . .
H46 H 0.0758 0.3248 0.5985 0.058 Uiso 1 1 calc R U . . .
C15 C 0.19616(17) 0.9183(3) 0.97818(11) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.19269(17) 0.7085(3) 0.99954(11) 0.0510(7) Uani 1 1 d . . . . .
H17 H 0.2142 0.6285 0.9977 0.061 Uiso 1 1 calc R U . . .
C34 C 0.15769(18) -0.2091(2) 0.68160(11) 0.0502(6) Uani 1 1 d . . . . .
H37 H 0.1130 -0.2544 0.6899 0.060 Uiso 1 1 calc R U . . .
C43 C 0.36127(16) 0.1799(3) 0.73079(11) 0.0511(6) Uani 1 1 d . . . . .
H27 H 0.3595 0.0976 0.7434 0.061 Uiso 1 1 calc R U . . .
C40 C 0.37221(18) 0.4224(3) 0.69663(13) 0.0570(7) Uani 1 1 d . . . . .
H30 H 0.3750 0.5048 0.6846 0.068 Uiso 1 1 calc R U . . .
C24 C 0.05347(19) 0.2372(3) 0.74908(13) 0.0574(8) Uani 1 1 d . . . . .
H49 H 0.0478 0.2138 0.7872 0.069 Uiso 1 1 calc R U . . .
C22 C 0.01033(17) 0.3614(3) 0.65967(13) 0.0603(8) Uani 1 1 d . . . . .
H47 H -0.0243 0.4241 0.6366 0.072 Uiso 1 1 calc R U . . .
C3 C 0.19763(18) 0.4661(2) 0.78584(11) 0.0521(7) Uani 1 1 d . . . . .
H23 H 0.1742 0.4179 0.7508 0.062 Uiso 1 1 calc R U . . .
C41 C 0.43813(18) 0.3743(3) 0.74429(13) 0.0597(8) Uani 1 1 d . . . . .
H29 H 0.4858 0.4232 0.7645 0.072 Uiso 1 1 calc R U . . .
C36 C 0.29633(18) -0.2014(3) 0.66469(11) 0.0551(7) Uani 1 1 d . . . . .
H35 H 0.3461 -0.2413 0.6611 0.066 Uiso 1 1 calc R U . . .
C35 C 0.23181(19) -0.2696(3) 0.67813(11) 0.0552(7) Uani 1 1 d . . . . .
H36 H 0.2381 -0.3551 0.6848 0.066 Uiso 1 1 calc R U . . .
C11 C 0.32070(19) 0.8774(3) 0.82683(11) 0.0627(8) Uani 1 1 d . . . . .
H9A H 0.3334 0.9461 0.8029 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2620 0.8486 0.8063 0.075 Uiso 1 1 calc R U . . .
C28 C 0.0932(2) 0.1234(3) 0.46572(12) 0.0639(8) Uani 1 1 d . . . . .
H43 H 0.0377 0.1091 0.4392 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2434(2) 0.1580(2) 0.48166(12) 0.0566(7) Uani 1 1 d . . . . .
H41 H 0.2909 0.1667 0.4663 0.068 Uiso 1 1 calc R U . . .
C42 C 0.43240(18) 0.2536(3) 0.76139(13) 0.0613(8) Uani 1 1 d . . . . .
H28 H 0.4764 0.2199 0.7938 0.074 Uiso 1 1 calc R U . . .
C6 C 0.40938(16) 0.5113(3) 0.91144(12) 0.0543(7) Uani 1 1 d . . . . .
H19A H 0.4308 0.4287 0.9060 0.065 Uiso 1 1 calc R U . . .
H19B H 0.4111 0.5194 0.9544 0.065 Uiso 1 1 calc R U . . .
C12 C 0.38574(18) 0.7703(3) 0.82868(11) 0.0564(7) Uani 1 1 d . . . . .
H8A H 0.3543 0.6977 0.8080 0.068 Uiso 1 1 calc R U . . .
H8B H 0.4267 0.7955 0.8068 0.068 Uiso 1 1 calc R U . . .
C29 C 0.1617(2) 0.1383(3) 0.44221(12) 0.0604(8) Uani 1 1 d . . . . .
H42 H 0.1531 0.1352 0.3999 0.072 Uiso 1 1 calc R U . . .
B1 B 0.20457(17) 0.1443(3) 0.64616(11) 0.0366(6) Uani 1 1 d . . . . .
C16 C 0.1306(2) 0.9392(3) 1.00599(13) 0.0720(9) Uani 1 1 d . . . . .
H14 H 0.1101 1.0196 1.0085 0.086 Uiso 1 1 calc R U . . .
C7 C 0.46966(16) 0.6076(3) 0.89711(13) 0.0590(7) Uani 1 1 d . . . . .
H18A H 0.5253 0.6048 0.9289 0.071 Uiso 1 1 calc R U . . .
H18B H 0.4799 0.5865 0.8582 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2336(2) 1.0229(3) 0.95027(15) 0.0740(9) Uani 1 1 d . . . . .
H11A H 0.2901 1.0447 0.9782 0.089 Uiso 1 1 calc R U . . .
H11B H 0.1960 1.0952 0.9466 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2446(2) 0.9950(3) 0.88736(14) 0.0700(9) Uani 1 1 d . . . . .
H10A H 0.1943 0.9483 0.8634 0.084 Uiso 1 1 calc R U . . .
H10B H 0.2460 1.0733 0.8661 0.084 Uiso 1 1 calc R U . . .
C18 C 0.12784(19) 0.7244(3) 1.02623(12) 0.0684(9) Uani 1 1 d . . . . .
H16 H 0.1052 0.6564 1.0420 0.082 Uiso 1 1 calc R U . . .
C10 C 0.40339(19) 1.0040(3) 0.91514(13) 0.0662(8) Uani 1 1 d . . . . .
H4A H 0.4164 1.0078 0.9596 0.079 Uiso 1 1 calc R U . . .
H4B H 0.3899 1.0879 0.8993 0.079 Uiso 1 1 calc R U . . .
C8 C 0.50819(18) 0.8261(3) 0.91552(13) 0.0637(8) Uani 1 1 d . . . . .
H6A H 0.5545 0.8030 0.8980 0.076 Uiso 1 1 calc R U . . .
H6B H 0.5310 0.8189 0.9600 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4832(2) 0.9587(3) 0.89929(14) 0.0731(9) Uani 1 1 d . . . . .
H5A H 0.4734 0.9692 0.8553 0.088 Uiso 1 1 calc R U . . .
H5B H 0.5320 1.0115 0.9202 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0968(2) 0.8407(4) 1.02953(13) 0.0812(11) Uani 1 1 d . . . . .
H15 H 0.0525 0.8536 1.0478 0.097 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 N1 2.0823(18) . ?
Co1 N3 2.099(2) . ?
Co1 N4 2.105(2) . ?
Co1 N2 2.238(2) . ?
Co1 Cl1 2.2659(7) . ?
N1 C1 1.343(3) . ?
N1 C5 1.351(3) . ?
N4 C15 1.333(3) . ?
N4 C19 1.347(3) . ?
N3 C13 1.487(4) . ?
N3 C11 1.493(3) . ?
N3 C10 1.498(3) . ?
N2 C12 1.485(3) . ?
N2 C7 1.489(3) . ?
N2 C8 1.490(3) . ?
C32 C33 1.403(3) . ?
C32 C37 1.404(3) . ?
C32 B1 1.650(4) . ?
C26 C27 1.389(3) . ?
C26 C31 1.392(3) . ?
C26 B1 1.650(3) . ?
C38 C43 1.394(3) . ?
C38 C39 1.404(3) . ?
C38 B1 1.648(3) . ?
C33 C34 1.390(3) . ?
C33 H38 0.9300 . ?
C5 C4 1.382(3) . ?
C5 C6 1.496(3) . ?
C1 C2 1.370(3) . ?
C1 H25 0.9300 . ?
C20 C21 1.390(3) . ?
C20 C25 1.403(3) . ?
C20 B1 1.639(3) . ?
C37 C36 1.386(4) . ?
C37 H34 0.9300 . ?
C39 C40 1.384(4) . ?
C39 H31 0.9300 . ?
C4 C3 1.364(3) . ?
C4 H22 0.9300 . ?
C25 C24 1.385(3) . ?
C25 H50 0.9300 . ?
C31 C30 1.385(3) . ?
C31 H40 0.9300 . ?
C23 C22 1.365(4) . ?
C23 C24 1.373(4) . ?
C23 H48 0.9300 . ?
C27 C28 1.391(3) . ?
C27 H44 0.9300 . ?
C2 C3 1.367(3) . ?
C2 H24 0.9300 . ?
C21 C22 1.391(3) . ?
C21 H46 0.9300 . ?
C15 C16 1.393(4) . ?
C15 C14 1.496(4) . ?
C19 C18 1.358(4) . ?
C19 H17 0.9300 . ?
C34 C35 1.376(4) . ?
C34 H37 0.9300 . ?
C43 C42 1.394(4) . ?
C43 H27 0.9300 . ?
C40 C41 1.372(4) . ?
C40 H30 0.9300 . ?
C24 H49 0.9300 . ?
C22 H47 0.9300 . ?
C3 H23 0.9300 . ?
C41 C42 1.361(4) . ?
C41 H29 0.9300 . ?
C36 C35 1.371(4) . ?
C36 H35 0.9300 . ?
C35 H36 0.9300 . ?
C11 C12 1.543(4) . ?
C11 H9A 0.9700 . ?
C11 H9B 0.9700 . ?
C28 C29 1.363(4) . ?
C28 H43 0.9300 . ?
C30 C29 1.368(4) . ?
C30 H41 0.9300 . ?
C42 H28 0.9300 . ?
C6 C7 1.513(4) . ?
C6 H19A 0.9700 . ?
C6 H19B 0.9700 . ?
C12 H8A 0.9700 . ?
C12 H8B 0.9700 . ?
C29 H42 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H14 0.9300 . ?
C7 H18A 0.9700 . ?
C7 H18B 0.9700 . ?
C14 C13 1.518(4) . ?
C14 H11A 0.9700 . ?
C14 H11B 0.9700 . ?
C13 H10A 0.9700 . ?
C13 H10B 0.9700 . ?
C18 C17 1.353(4) . ?
C18 H16 0.9300 . ?
C10 C9 1.507(4) . ?
C10 H4A 0.9700 . ?
C10 H4B 0.9700 . ?
C8 C9 1.493(4) . ?
C8 H6A 0.9700 . ?
C8 H6B 0.9700 . ?
C9 H5A 0.9700 . ?
C9 H5B 0.9700 . ?
C17 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 108.45(7) . . ?
N1 Co1 N4 94.17(7) . . ?
N3 Co1 N4 95.36(8) . . ?
N1 Co1 N2 83.90(7) . . ?
N3 Co1 N2 75.04(8) . . ?
N4 Co1 N2 168.93(8) . . ?
N1 Co1 Cl1 125.34(5) . . ?
N3 Co1 Cl1 123.84(6) . . ?
N4 Co1 Cl1 95.63(6) . . ?
N2 Co1 Cl1 94.35(5) . . ?
C1 N1 C5 117.80(19) . . ?
C1 N1 Co1 120.01(15) . . ?
C5 N1 Co1 120.13(15) . . ?
C15 N4 C19 118.6(2) . . ?
C15 N4 Co1 124.58(19) . . ?
C19 N4 Co1 116.62(17) . . ?
C13 N3 C11 109.8(2) . . ?
C13 N3 C10 109.6(2) . . ?
C11 N3 C10 110.7(2) . . ?
C13 N3 Co1 111.46(16) . . ?
C11 N3 Co1 105.01(15) . . ?
C10 N3 Co1 110.25(16) . . ?
C12 N2 C7 111.4(2) . . ?
C12 N2 C8 108.4(2) . . ?
C7 N2 C8 109.0(2) . . ?
C12 N2 Co1 103.06(15) . . ?
C7 N2 Co1 113.15(15) . . ?
C8 N2 Co1 111.60(16) . . ?
C33 C32 C37 114.3(2) . . ?
C33 C32 B1 124.2(2) . . ?
C37 C32 B1 121.2(2) . . ?
C27 C26 C31 114.8(2) . . ?
C27 C26 B1 122.7(2) . . ?
C31 C26 B1 122.1(2) . . ?
C43 C38 C39 114.2(2) . . ?
C43 C38 B1 125.4(2) . . ?
C39 C38 B1 120.3(2) . . ?
C34 C33 C32 122.8(2) . . ?
C34 C33 H38 118.6 . . ?
C32 C33 H38 118.6 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 123.1(2) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H25 118.4 . . ?
C2 C1 H25 118.4 . . ?
C21 C20 C25 114.1(2) . . ?
C21 C20 B1 124.05(19) . . ?
C25 C20 B1 121.5(2) . . ?
C36 C37 C32 123.2(2) . . ?
C36 C37 H34 118.4 . . ?
C32 C37 H34 118.4 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H31 118.5 . . ?
C38 C39 H31 118.5 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H22 120.0 . . ?
C5 C4 H22 120.0 . . ?
C24 C25 C20 123.1(3) . . ?
C24 C25 H50 118.5 . . ?
C20 C25 H50 118.5 . . ?
C30 C31 C26 123.4(2) . . ?
C30 C31 H40 118.3 . . ?
C26 C31 H40 118.3 . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H48 120.7 . . ?
C24 C23 H48 120.7 . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H44 118.8 . . ?
C28 C27 H44 118.8 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H24 120.7 . . ?
C1 C2 H24 120.7 . . ?
C20 C21 C22 123.2(2) . . ?
C20 C21 H46 118.4 . . ?
C22 C21 H46 118.4 . . ?
N4 C15 C16 120.5(3) . . ?
N4 C15 C14 118.1(2) . . ?
C16 C15 C14 121.4(3) . . ?
N4 C19 C18 122.8(3) . . ?
N4 C19 H17 118.6 . . ?
C18 C19 H17 118.6 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H37 119.8 . . ?
C33 C34 H37 119.8 . . ?
C42 C43 C38 122.9(3) . . ?
C42 C43 H27 118.6 . . ?
C38 C43 H27 118.6 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H30 119.7 . . ?
C39 C40 H30 119.7 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H49 119.8 . . ?
C25 C24 H49 119.8 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H47 119.7 . . ?
C21 C22 H47 119.7 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H23 120.4 . . ?
C2 C3 H23 120.4 . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 H29 120.6 . . ?
C40 C41 H29 120.6 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H35 119.8 . . ?
C37 C36 H35 119.8 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H36 120.6 . . ?
C34 C35 H36 120.6 . . ?
N3 C11 C12 112.2(2) . . ?
N3 C11 H9A 109.2 . . ?
C12 C11 H9A 109.2 . . ?
N3 C11 H9B 109.2 . . ?
C12 C11 H9B 109.2 . . ?
H9A C11 H9B 107.9 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H43 119.7 . . ?
C27 C28 H43 119.7 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H41 120.2 . . ?
C31 C30 H41 120.2 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H28 119.7 . . ?
C43 C42 H28 119.7 . . ?
C5 C6 C7 113.9(2) . . ?
C5 C6 H19A 108.8 . . ?
C7 C6 H19A 108.8 . . ?
C5 C6 H19B 108.8 . . ?
C7 C6 H19B 108.8 . . ?
H19A C6 H19B 107.7 . . ?
N2 C12 C11 111.2(2) . . ?
N2 C12 H8A 109.4 . . ?
C11 C12 H8A 109.4 . . ?
N2 C12 H8B 109.4 . . ?
C11 C12 H8B 109.4 . . ?
H8A C12 H8B 108.0 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H42 120.4 . . ?
C30 C29 H42 120.4 . . ?
C20 B1 C38 104.85(18) . . ?
C20 B1 C26 113.22(18) . . ?
C38 B1 C26 110.49(18) . . ?
C20 B1 C32 112.20(18) . . ?
C38 B1 C32 112.95(19) . . ?
C26 B1 C32 103.36(18) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H14 120.3 . . ?
C15 C16 H14 120.3 . . ?
N2 C7 C6 113.1(2) . . ?
N2 C7 H18A 109.0 . . ?
C6 C7 H18A 109.0 . . ?
N2 C7 H18B 109.0 . . ?
C6 C7 H18B 109.0 . . ?
H18A C7 H18B 107.8 . . ?
C15 C14 C13 115.0(2) . . ?
C15 C14 H11A 108.5 . . ?
C13 C14 H11A 108.5 . . ?
C15 C14 H11B 108.5 . . ?
C13 C14 H11B 108.5 . . ?
H11A C14 H11B 107.5 . . ?
N3 C13 C14 113.9(2) . . ?
N3 C13 H10A 108.8 . . ?
C14 C13 H10A 108.8 . . ?
N3 C13 H10B 108.8 . . ?
C14 C13 H10B 108.8 . . ?
H10A C13 H10B 107.7 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H16 120.6 . . ?
C19 C18 H16 120.6 . . ?
N3 C10 C9 113.5(2) . . ?
N3 C10 H4A 108.9 . . ?
C9 C10 H4A 108.9 . . ?
N3 C10 H4B 108.9 . . ?
C9 C10 H4B 108.9 . . ?
H4A C10 H4B 107.7 . . ?
N2 C8 C9 113.4(2) . . ?
N2 C8 H6A 108.9 . . ?
C9 C8 H6A 108.9 . . ?
N2 C8 H6B 108.9 . . ?
C9 C8 H6B 108.9 . . ?
H6A C8 H6B 107.7 . . ?
C8 C9 C10 115.7(2) . . ?
C8 C9 H5A 108.4 . . ?
C10 C9 H5A 108.4 . . ?
C8 C9 H5B 108.4 . . ?
C10 C9 H5B 108.4 . . ?
H5A C9 H5B 107.4 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H15 120.1 . . ?
C16 C17 H15 120.1 . . ?

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
C37 C32 C33 C34 2.5(3) . . . . ?
B1 C32 C33 C34 176.2(2) . . . . ?
C1 N1 C5 C4 2.2(3) . . . . ?
Co1 N1 C5 C4 -161.49(17) . . . . ?
C1 N1 C5 C6 178.9(2) . . . . ?
Co1 N1 C5 C6 15.3(3) . . . . ?
C5 N1 C1 C2 -2.9(3) . . . . ?
Co1 N1 C1 C2 160.77(18) . . . . ?
C33 C32 C37 C36 -2.0(3) . . . . ?
B1 C32 C37 C36 -175.9(2) . . . . ?
C43 C38 C39 C40 -0.1(3) . . . . ?
B1 C38 C39 C40 177.1(2) . . . . ?
N1 C5 C4 C3 1.1(4) . . . . ?
C6 C5 C4 C3 -175.4(2) . . . . ?
C21 C20 C25 C24 1.1(3) . . . . ?
B1 C20 C25 C24 175.1(2) . . . . ?
C27 C26 C31 C30 0.2(3) . . . . ?
B1 C26 C31 C30 173.1(2) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
B1 C26 C27 C28 -173.7(2) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
C25 C20 C21 C22 -0.3(4) . . . . ?
B1 C20 C21 C22 -174.0(2) . . . . ?
C19 N4 C15 C16 1.1(3) . . . . ?
Co1 N4 C15 C16 -173.41(18) . . . . ?
C19 N4 C15 C14 -178.7(2) . . . . ?
Co1 N4 C15 C14 6.8(3) . . . . ?
C15 N4 C19 C18 -0.2(4) . . . . ?
Co1 N4 C19 C18 174.8(2) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C39 C38 C43 C42 0.2(3) . . . . ?
B1 C38 C43 C42 -176.9(2) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C20 C25 C24 C23 -1.1(4) . . . . ?
C24 C23 C22 C21 0.6(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C5 C4 C3 C2 -3.6(4) . . . . ?
C1 C2 C3 C4 2.9(4) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C32 C37 C36 C35 0.0(4) . . . . ?
C37 C36 C35 C34 1.7(4) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C13 N3 C11 C12 -162.2(2) . . . . ?
C10 N3 C11 C12 76.8(3) . . . . ?
Co1 N3 C11 C12 -42.2(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C26 C31 C30 C29 0.8(4) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C38 C43 C42 C41 -0.4(4) . . . . ?
N1 C5 C6 C7 -75.5(3) . . . . ?
C4 C5 C6 C7 101.1(3) . . . . ?
C7 N2 C12 C11 157.8(2) . . . . ?
C8 N2 C12 C11 -82.2(3) . . . . ?
Co1 N2 C12 C11 36.2(2) . . . . ?
N3 C11 C12 N2 1.7(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C31 C30 C29 C28 -1.3(4) . . . . ?
C21 C20 B1 C38 94.2(3) . . . . ?
C25 C20 B1 C38 -79.2(3) . . . . ?
C21 C20 B1 C26 -26.3(3) . . . . ?
C25 C20 B1 C26 160.3(2) . . . . ?
C21 C20 B1 C32 -142.9(2) . . . . ?
C25 C20 B1 C32 43.8(3) . . . . ?
C43 C38 B1 C20 107.9(2) . . . . ?
C39 C38 B1 C20 -69.0(2) . . . . ?
C43 C38 B1 C26 -129.8(2) . . . . ?
C39 C38 B1 C26 53.3(3) . . . . ?
C43 C38 B1 C32 -14.6(3) . . . . ?
C39 C38 B1 C32 168.54(19) . . . . ?
C27 C26 B1 C20 -41.1(3) . . . . ?
C31 C26 B1 C20 146.5(2) . . . . ?
C27 C26 B1 C38 -158.4(2) . . . . ?
C31 C26 B1 C38 29.2(3) . . . . ?
C27 C26 B1 C32 80.5(3) . . . . ?
C31 C26 B1 C32 -91.9(2) . . . . ?
C33 C32 B1 C20 19.2(3) . . . . ?
C37 C32 B1 C20 -167.46(19) . . . . ?
C33 C32 B1 C38 137.5(2) . . . . ?
C37 C32 B1 C38 -49.2(3) . . . . ?
C33 C32 B1 C26 -103.1(2) . . . . ?
C37 C32 B1 C26 70.2(2) . . . . ?
N4 C15 C16 C17 -1.5(4) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C12 N2 C7 C6 -93.3(3) . . . . ?
C8 N2 C7 C6 147.1(2) . . . . ?
Co1 N2 C7 C6 22.3(3) . . . . ?
C5 C6 C7 N2 48.2(3) . . . . ?
N4 C15 C14 C13 44.7(4) . . . . ?
C16 C15 C14 C13 -135.1(3) . . . . ?
C11 N3 C13 C14 168.2(2) . . . . ?
C10 N3 C13 C14 -70.1(3) . . . . ?
Co1 N3 C13 C14 52.2(3) . . . . ?
C15 C14 C13 N3 -81.3(3) . . . . ?
N4 C19 C18 C17 -0.5(4) . . . . ?
C13 N3 C10 C9 -159.7(2) . . . . ?
C11 N3 C10 C9 -38.5(3) . . . . ?
Co1 N3 C10 C9 77.3(3) . . . . ?
C12 N2 C8 C9 44.3(3) . . . . ?
C7 N2 C8 C9 165.7(2) . . . . ?
Co1 N2 C8 C9 -68.6(3) . . . . ?
N2 C8 C9 C10 50.2(3) . . . . ?
N3 C10 C9 C8 -53.3(3) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

