# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1935700'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Co2 N6 O6, Cl O4, O'
_chemical_formula_sum            'C40 H34 Cl Co2 N6 O11'
_chemical_formula_weight         928.02

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.741(5)
_cell_length_b                   14.392(5)
_cell_length_c                   13.389(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 118.230(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2163.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6193
_cell_measurement_theta_min      1.726
_cell_measurement_theta_max      25.133

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             949
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10003
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         25.133
_diffrn_reflns_theta_full        25.133
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.804
_reflns_number_total             6193
_reflns_number_gt                3377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.562
_reflns_Friedel_fraction_max     0.605
_reflns_Friedel_fraction_full    0.605

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

_computing_data_collection       'BRUKER APEX  II'
_computing_cell_refinement       'BRUKER APEX  II'
_computing_data_reduction        'BRUKER APEX  II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'PLATON 97'
_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)+(0.0613P)²+0.1480P] 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       .
_chemical_absolute_configuration UNK
_refine_ls_number_reflns         6193
_refine_ls_number_parameters     529
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.004
_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 0.35157(13) 0.59272(11) 0.71521(12) 0.0481(5) Uani 1 1 d . . . A 1
Co2 Co 0.39117(13) 0.23141(12) 0.85809(12) 0.0494(5) Uani 1 1 d . . . A 1
O3 O 0.4319(6) 0.6487(6) 0.8637(6) 0.049(2) Uani 1 1 d . . . A 1
O5 O 0.3835(7) 0.4721(6) 0.7820(6) 0.055(2) Uani 1 1 d . . . A 1
N2 N 0.5009(8) 0.5973(8) 0.7208(8) 0.048(2) Uani 1 1 d . . . A 1
O1 O 0.3189(8) 0.7112(6) 0.6486(7) 0.066(3) Uani 1 1 d . . . A 1
N5 N 0.4815(9) 0.1031(9) 0.8779(8) 0.060(3) Uani 1 1 d . . . A 1
O4 O 0.6070(6) 0.7102(6) 0.9883(6) 0.053(2) Uani 1 1 d . . . A 1
O2 O 0.2723(8) 0.5374(6) 0.5718(7) 0.064(3) Uani 1 1 d . . . A 1
N4 N 0.2095(10) 0.1811(7) 0.7753(9) 0.059(3) Uani 1 1 d . . . A 1
N1 N 0.2131(7) 0.5880(8) 0.7305(7) 0.049(2) Uani 1 1 d . . . A 1
N6 N 0.5714(9) 0.2717(8) 0.9191(9) 0.059(3) Uani 1 1 d . . . A 1
O6 O 0.3066(7) 0.3588(6) 0.8415(7) 0.062(2) Uani 1 1 d . . . A 1
N3 N 0.3445(9) 0.2351(9) 0.6815(8) 0.061(3) Uani 1 1 d . . . A 1
C26 C 0.1556(12) 0.1864(8) 0.6626(12) 0.058(4) Uani 1 1 d . . . A 1
C40 C 0.6157(13) 0.3612(12) 0.9393(12) 0.077(5) Uani 1 1 d . . . A 1
H40 H 0.5641 0.4100 0.9302 0.092 Uiso 1 1 calc R U . A 1
C10 C 0.3004(12) 0.4369(9) 0.7986(9) 0.050(3) Uani 1 1 d . . . A 1
C7 C 0.1511(11) 0.6567(12) 0.7322(11) 0.066(5) Uani 1 1 d . . . A 1
H7 H 0.0932 0.6463 0.7547 0.079 Uiso 1 1 calc R U . A 1
C34 C 0.6677(14) 0.0290(14) 0.9397(13) 0.078(5) Uani 1 1 d . . . A 1
H34 H 0.7487 0.0340 0.9623 0.093 Uiso 1 1 calc R U . A 1
C18 C 0.5944(11) 0.6448(10) 0.8205(10) 0.057(4) Uani 1 1 d . . . A 1
H18 H 0.6604 0.6013 0.8608 0.069 Uiso 1 1 calc R U . A 1
C8 C 0.1887(10) 0.4957(10) 0.7595(11) 0.060(4) Uani 1 1 d . . . A 1
H8 H 0.1692 0.5012 0.8218 0.072 Uiso 1 1 calc R U . A 1
C6 C 0.1660(13) 0.7499(10) 0.7011(12) 0.067(4) Uani 1 1 d . . . A 1
C16 C 0.4444(14) 0.5216(9) 0.5412(11) 0.063(4) Uani 1 1 d . . . A 1
C20 C 0.5409(11) 0.6686(8) 0.8964(10) 0.047(3) Uani 1 1 d . . . A 1
C30 C 0.1443(11) 0.1638(10) 0.8240(14) 0.075(5) Uani 1 1 d . . . A 1
H30 H 0.1825 0.1581 0.9025 0.090 Uiso 1 1 calc R U . A 1
C25 C 0.2323(14) 0.2087(9) 0.6113(11) 0.068(4) Uani 1 1 d . . . A 1
C17 C 0.5259(12) 0.5620(10) 0.6459(12) 0.068(4) Uani 1 1 d . . . A 1
H17 H 0.6055 0.5632 0.6624 0.082 Uiso 1 1 calc R U . A 1
C27 C 0.0339(15) 0.1759(10) 0.5966(13) 0.081(5) Uani 1 1 d . . . A 1
H27 H -0.0016 0.1800 0.5180 0.097 Uiso 1 1 calc R U . A 1
C28 C -0.0341(15) 0.1591(11) 0.6512(15) 0.085(5) Uani 1 1 d . . . A 1
H28 H -0.1162 0.1520 0.6092 0.102 Uiso 1 1 calc R U . A 1
C31 C 0.4305(14) 0.0207(11) 0.8581(12) 0.077(4) Uani 1 1 d . . . A 1
H31 H 0.3480 0.0171 0.8266 0.092 Uiso 1 1 calc R U . A 1
C36 C 0.6496(11) 0.2030(11) 0.9366(11) 0.062(4) Uani 1 1 d . . . A 1
C35 C 0.5971(13) 0.1092(11) 0.9174(10) 0.061(4) Uani 1 1 d . . . A 1
C5 C 0.0956(14) 0.8183(12) 0.7075(14) 0.091(5) Uani 1 1 d . . . A 1
H5 H 0.0434 0.8040 0.7357 0.109 Uiso 1 1 calc R U . A 1
C37 C 0.7680(12) 0.2189(15) 0.9725(14) 0.100(5) Uani 1 1 d . . . A 1
H37 H 0.8207 0.1698 0.9865 0.120 Uiso 1 1 calc R U . A 1
C11 C 0.3209(14) 0.5143(9) 0.5092(11) 0.062(4) Uani 1 1 d . . . A 1
C9 C 0.0847(11) 0.4485(10) 0.6585(12) 0.078(5) Uani 1 1 d . . . A 1
H9A H 0.0960 0.4537 0.5927 0.116 Uiso 1 1 calc R U . A 1
H9B H 0.0114 0.4782 0.6441 0.116 Uiso 1 1 calc R U . A 1
H9C H 0.0817 0.3841 0.6755 0.116 Uiso 1 1 calc R U . A 1
C1 C 0.2462(13) 0.7720(11) 0.6588(12) 0.070(5) Uani 1 1 d . . . A 1
C29 C 0.0201(14) 0.1533(11) 0.7658(16) 0.088(5) Uani 1 1 d . . . A 1
H29 H -0.0233 0.1428 0.8043 0.106 Uiso 1 1 calc R U . A 1
C2 C 0.2456(13) 0.8619(12) 0.6163(13) 0.085(5) Uani 1 1 d . . . A 1
H2 H 0.2939 0.8755 0.5835 0.103 Uiso 1 1 calc R U . A 1
C19 C 0.6413(14) 0.7287(14) 0.7892(13) 0.110(6) Uani 1 1 d . . . A 1
H19A H 0.5766 0.7699 0.7448 0.166 Uiso 1 1 calc R U . A 1
H19B H 0.6799 0.7102 0.7458 0.166 Uiso 1 1 calc R U . A 1
H19C H 0.6975 0.7599 0.8568 0.166 Uiso 1 1 calc R U . A 1
C4 C 0.0990(16) 0.9075(14) 0.674(2) 0.122(8) Uani 1 1 d . . . A 1
H4 H 0.0535 0.9538 0.6830 0.147 Uiso 1 1 calc R U . A 1
C13 C 0.288(2) 0.4508(15) 0.3287(15) 0.126(8) Uani 1 1 d . . . A 1
H13 H 0.2349 0.4272 0.2578 0.151 Uiso 1 1 calc R U . A 1
C21 C 0.4165(15) 0.2597(12) 0.6396(14) 0.086(5) Uani 1 1 d . . . A 1
H21 H 0.4915 0.2833 0.6887 0.103 Uiso 1 1 calc R U . A 1
C32 C 0.4974(18) -0.0621(11) 0.8835(12) 0.089(6) Uani 1 1 d . . . A 1
H32 H 0.4601 -0.1198 0.8699 0.106 Uiso 1 1 calc R U . A 1
C39 C 0.7313(14) 0.3807(15) 0.9718(17) 0.118(7) Uani 1 1 d . U . A 1
H39 H 0.7577 0.4420 0.9830 0.142 Uiso 1 1 calc R U . A 1
C15 C 0.4829(16) 0.4972(13) 0.4633(15) 0.099(6) Uani 1 1 d . . . A 1
H15 H 0.5624 0.5070 0.4828 0.118 Uiso 1 1 calc R U . A 1
C24 C 0.1924(16) 0.2025(13) 0.4965(13) 0.098(6) Uani 1 1 d . . . A 1
H24 H 0.1159 0.1813 0.4479 0.117 Uiso 1 1 calc R U . A 1
C12 C 0.2460(16) 0.4758(12) 0.3999(13) 0.098(6) Uani 1 1 d . . . A 1
H12 H 0.1654 0.4677 0.3772 0.117 Uiso 1 1 calc R U . A 1
C3 C 0.1737(19) 0.9283(12) 0.6236(18) 0.123(9) Uani 1 1 d . . . A 1
H3 H 0.1730 0.9877 0.5959 0.147 Uiso 1 1 calc R U . A 1
C14 C 0.409(3) 0.4593(16) 0.3585(15) 0.139(9) Uani 1 1 d . . . A 1
H14 H 0.4376 0.4402 0.3098 0.166 Uiso 1 1 calc R U . A 1
C23 C 0.271(2) 0.229(2) 0.4548(16) 0.129(8) Uani 1 1 d . . . A 1
H23 H 0.2443 0.2311 0.3771 0.155 Uiso 1 1 calc R U . A 1
C22 C 0.384(2) 0.2517(19) 0.5268(17) 0.131(9) Uani 1 1 d . . . A 1
H22 H 0.4395 0.2615 0.5008 0.157 Uiso 1 1 calc R U . A 1
C38 C 0.8076(17) 0.3109(16) 0.9877(18) 0.129(8) Uani 1 1 d . U . A 1
H38 H 0.8869 0.3239 1.0087 0.155 Uiso 1 1 calc R U . A 1
C33 C 0.6164(17) -0.0558(14) 0.9278(13) 0.086(5) Uani 1 1 d . . . A 1
H33 H 0.6633 -0.1091 0.9501 0.104 Uiso 1 1 calc R U . A 1
Cl1A Cl 0.9222(9) 0.5877(12) 0.8664(9) 0.082(4) Uiso 0.46(2) 1 d . . P B 1
O8A O 0.881(3) 0.566(3) 0.951(3) 0.137(13) Uiso 0.46(2) 1 d . . P B 1
O7A O 1.038(2) 0.529(2) 0.911(2) 0.100(9) Uiso 0.46(2) 1 d . . P B 1
O10A O 0.933(3) 0.668(2) 0.832(3) 0.131(12) Uiso 0.46(2) 1 d . . P B 1
O9A O 0.841(4) 0.552(3) 0.751(4) 0.183(16) Uiso 0.46(2) 1 d . . P B 1
Cl1B Cl 0.9306(11) 0.5507(14) 0.8809(12) 0.143(6) Uiso 0.54(2) 1 d G . P B 2
O7B O 1.012(2) 0.474(2) 0.931(3) 0.36(4) Uiso 0.54(2) 1 d G . P B 2
O8B O 0.935(2) 0.6104(19) 0.9694(18) 0.176(15) Uiso 0.54(2) 1 d G . P B 2
O10B O 0.964(3) 0.603(3) 0.808(3) 0.30(3) Uiso 0.54(2) 1 d G . P B 2
O9B O 0.8113(15) 0.5152(19) 0.815(2) 0.164(13) Uiso 0.54(2) 1 d G . P B 2
O15B O 0.732(5) 0.294(4) 0.663(5) 0.30(3) Uiso 0.54(2) 1 d . . P B 2
O15A O 0.645(3) 0.258(3) 0.540(3) 0.192(18) Uiso 0.46(2) 1 d . . P B 1


_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 N2 1.870(9) . ?
Co1 N1 1.871(9) . ?
Co1 O2 1.872(9) . ?
Co1 O1 1.878(9) . ?
Co1 O5 1.906(8) . ?
Co1 O3 1.930(7) . ?
Co2 O4 2.069(8) 2_647 ?
Co2 O6 2.084(9) . ?
Co2 N6 2.121(11) . ?
Co2 N5 2.125(12) . ?
Co2 N3 2.148(10) . ?
Co2 N4 2.164(12) . ?
O3 C20 1.276(13) . ?
O5 C10 1.284(14) . ?
N2 C17 1.292(15) . ?
N2 C18 1.471(14) . ?
O1 C1 1.327(16) . ?
N5 C35 1.311(15) . ?
N5 C31 1.318(18) . ?
O4 C20 1.265(12) . ?
O4 Co2 2.069(8) 2_657 ?
O2 C11 1.299(16) . ?
N4 C30 1.301(17) . ?
N4 C26 1.332(15) . ?
N1 C7 1.273(16) . ?
N1 C8 1.459(16) . ?
N6 C36 1.343(15) . ?
N6 C40 1.382(18) . ?
O6 C10 1.248(14) . ?
N3 C21 1.330(16) . ?
N3 C25 1.342(16) . ?
C26 C27 1.383(19) . ?
C26 C25 1.472(19) . ?
C40 C39 1.353(19) . ?
C40 H40 0.9300 . ?
C10 C8 1.520(17) . ?
C7 C6 1.44(2) . ?
C7 H7 0.9300 . ?
C34 C33 1.36(2) . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C18 C19 1.49(2) . ?
C18 C20 1.506(16) . ?
C18 H18 0.9800 . ?
C8 C9 1.533(17) . ?
C8 H8 0.9800 . ?
C6 C5 1.36(2) . ?
C6 C1 1.42(2) . ?
C16 C15 1.39(2) . ?
C16 C17 1.415(18) . ?
C16 C11 1.426(19) . ?
C30 C29 1.403(18) . ?
C30 H30 0.9300 . ?
C25 C24 1.374(19) . ?
C17 H17 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(2) . ?
C28 H28 0.9300 . ?
C31 C32 1.41(2) . ?
C31 H31 0.9300 . ?
C36 C37 1.369(17) . ?
C36 C35 1.47(2) . ?
C5 C4 1.37(2) . ?
C5 H5 0.9300 . ?
C37 C38 1.40(3) . ?
C37 H37 0.9300 . ?
C11 C12 1.428(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 C2 1.41(2) . ?
C29 H29 0.9300 . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 C3 1.43(3) . ?
C4 H4 0.9300 . ?
C13 C12 1.34(2) . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C39 C38 1.34(3) . ?
C39 H39 0.9300 . ?
C15 C14 1.38(2) . ?
C15 H15 0.9300 . ?
C24 C23 1.41(2) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C23 C22 1.34(3) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
Cl1A O10A 1.28(3) . ?
Cl1A O8A 1.48(3) . ?
Cl1A O9A 1.48(4) . ?
Cl1A O7A 1.55(3) . ?
Cl1B O9B 1.4420 . ?
Cl1B O8B 1.4424 . ?
Cl1B O7B 1.4425 . ?
Cl1B O10B 1.4427 . ?

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 Co1 N1 172.4(4) . . ?
N2 Co1 O2 95.8(4) . . ?
N1 Co1 O2 91.0(4) . . ?
N2 Co1 O1 88.9(4) . . ?
N1 Co1 O1 94.3(5) . . ?
O2 Co1 O1 90.5(4) . . ?
N2 Co1 O5 91.5(4) . . ?
N1 Co1 O5 85.3(5) . . ?
O2 Co1 O5 89.2(4) . . ?
O1 Co1 O5 179.5(4) . . ?
N2 Co1 O3 84.8(4) . . ?
N1 Co1 O3 88.3(4) . . ?
O2 Co1 O3 179.2(4) . . ?
O1 Co1 O3 90.0(4) . . ?
O5 Co1 O3 90.3(4) . . ?
O4 Co2 O6 89.9(3) 2_647 . ?
O4 Co2 N6 99.0(4) 2_647 . ?
O6 Co2 N6 102.2(4) . . ?
O4 Co2 N5 89.8(4) 2_647 . ?
O6 Co2 N5 178.6(4) . . ?
N6 Co2 N5 76.4(4) . . ?
O4 Co2 N3 164.8(4) 2_647 . ?
O6 Co2 N3 90.0(4) . . ?
N6 Co2 N3 95.9(4) . . ?
N5 Co2 N3 90.6(4) . . ?
O4 Co2 N4 88.1(4) 2_647 . ?
O6 Co2 N4 82.3(4) . . ?
N6 Co2 N4 171.5(5) . . ?
N5 Co2 N4 99.1(4) . . ?
N3 Co2 N4 76.8(4) . . ?
C20 O3 Co1 114.1(7) . . ?
C10 O5 Co1 115.5(8) . . ?
C17 N2 C18 119.7(10) . . ?
C17 N2 Co1 125.1(9) . . ?
C18 N2 Co1 115.2(8) . . ?
C1 O1 Co1 124.0(10) . . ?
C35 N5 C31 119.6(13) . . ?
C35 N5 Co2 115.6(10) . . ?
C31 N5 Co2 124.7(10) . . ?
C20 O4 Co2 136.6(8) . 2_657 ?
C11 O2 Co1 125.4(9) . . ?
C30 N4 C26 118.0(13) . . ?
C30 N4 Co2 126.1(9) . . ?
C26 N4 Co2 114.6(10) . . ?
C7 N1 C8 119.3(12) . . ?
C7 N1 Co1 126.9(11) . . ?
C8 N1 Co1 113.1(8) . . ?
C36 N6 C40 116.8(12) . . ?
C36 N6 Co2 116.4(9) . . ?
C40 N6 Co2 126.7(10) . . ?
C10 O6 Co2 139.3(9) . . ?
C21 N3 C25 119.9(12) . . ?
C21 N3 Co2 125.7(10) . . ?
C25 N3 Co2 114.4(9) . . ?
N4 C26 C27 122.7(15) . . ?
N4 C26 C25 116.1(12) . . ?
C27 C26 C25 121.1(14) . . ?
C39 C40 N6 122.6(16) . . ?
C39 C40 H40 118.7 . . ?
N6 C40 H40 118.7 . . ?
O6 C10 O5 123.9(12) . . ?
O6 C10 C8 120.3(13) . . ?
O5 C10 C8 115.8(12) . . ?
N1 C7 C6 123.3(14) . . ?
N1 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C33 C34 C35 119.2(16) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N2 C18 C19 112.4(10) . . ?
N2 C18 C20 106.7(10) . . ?
C19 C18 C20 112.0(12) . . ?
N2 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C20 C18 H18 108.6 . . ?
N1 C8 C10 108.4(11) . . ?
N1 C8 C9 111.9(11) . . ?
C10 C8 C9 109.6(11) . . ?
N1 C8 H8 109.0 . . ?
C10 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C5 C6 C1 118.9(16) . . ?
C5 C6 C7 118.2(17) . . ?
C1 C6 C7 122.8(13) . . ?
C15 C16 C17 119.5(15) . . ?
C15 C16 C11 119.1(14) . . ?
C17 C16 C11 121.1(13) . . ?
O4 C20 O3 123.7(11) . . ?
O4 C20 C18 117.3(11) . . ?
O3 C20 C18 119.0(10) . . ?
N4 C30 C29 124.2(15) . . ?
N4 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
N3 C25 C24 120.7(16) . . ?
N3 C25 C26 117.2(11) . . ?
C24 C25 C26 122.1(16) . . ?
N2 C17 C16 126.6(13) . . ?
N2 C17 H17 116.7 . . ?
C16 C17 H17 116.7 . . ?
C26 C27 C28 118.1(14) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 119.7(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N5 C31 C32 121.8(16) . . ?
N5 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
N6 C36 C37 122.9(15) . . ?
N6 C36 C35 113.9(12) . . ?
C37 C36 C35 123.2(15) . . ?
N5 C35 C34 121.0(16) . . ?
N5 C35 C36 117.5(13) . . ?
C34 C35 C36 121.5(15) . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C36 C37 C38 118.1(17) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
O2 C11 C16 125.6(12) . . ?
O2 C11 C12 118.0(15) . . ?
C16 C11 C12 116.3(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C1 C2 115.7(17) . . ?
O1 C1 C6 124.2(14) . . ?
C2 C1 C6 119.9(15) . . ?
C28 C29 C30 117.3(16) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C3 C2 C1 119.4(19) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
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 . . ?
C5 C4 C3 118.9(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C12 C13 C14 121.7(17) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
N3 C21 C22 122.4(17) . . ?
N3 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C33 C32 C31 118.4(17) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C38 C39 C40 119(2) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C14 C15 C16 123.2(19) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C25 C24 C23 117.9(18) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C13 C12 C11 122.4(18) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C2 C3 C4 120.4(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C22 C23 C24 120.4(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 118.1(19) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C39 C38 C37 120.1(17) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C32 C33 C34 119.5(16) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
O10A Cl1A O8A 127(2) . . ?
O10A Cl1A O9A 94(2) . . ?
O8A Cl1A O9A 113(2) . . ?
O10A Cl1A O7A 112.7(19) . . ?
O8A Cl1A O7A 102.0(17) . . ?
O9A Cl1A O7A 106.3(19) . . ?
O9B Cl1B O8B 109.4 . . ?
O9B Cl1B O7B 109.5 . . ?
O8B Cl1B O7B 109.5 . . ?
O9B Cl1B O10B 109.5 . . ?
O8B Cl1B O10B 109.5 . . ?
O7B Cl1B O10B 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1935702'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 Co2 N4 O8, Cl O4, O'
_chemical_formula_sum            'C44 H40 Cl Co2 N4 O13'
_chemical_formula_weight         986.09
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

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

_cell_length_a                   11.051(5)
_cell_length_b                   15.773(5)
_cell_length_c                   26.463(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4613(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.203
_cell_measurement_theta_min      1.503
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32391
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         25.209
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX  II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5964
_reflns_number_total             8269
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX  II'
_computing_data_collection       'BRUKER APEX  II'
_computing_data_reduction        'BRUKER APEX  II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1337P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C8)
3. Others
 Sof(Cl1B)=Sof(O10B)=Sof(O9B)=Sof(O12B)=Sof(O11B)=Sof(O13B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O10A)=Sof(O12A)=Sof(O9A)=Sof(O11A)=Sof(O13A)=FVAR(1)
4.a Free rotating group:
 Cl1A(O10A,O12A,O9A,O11A), Cl1B(O10B,O9B,O12B,O11B)
4.b Ternary CH refined with riding coordinates:
 C8(H8), C18(H18)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C9(H9A,H9B)
4.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C7(H7), C12(H12), C15(H15), C17(H17), C14(H14), C23(H23), C13(H13),
 C2(H2), C3(H3), C29(H29), C22(H22), C21(H21), C5(H5), C27(H27), C24(H24),
 C40(H40), C28(H28), C4(H4), C30(H30), C44(H44), C34(H34), C43(H43), C38(H38),
 C42(H42), C41(H41), C37(H37), C35(H35)
4.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C36 C -0.044(2) 0.841(2) 0.2757(10) 0.144(11) Uani 1 1 d . . . . .
H36 H -0.0720 0.8292 0.3081 0.173 Uiso 1 1 calc R . . . .
O8 O -0.1700(6) 0.4930(4) -0.1367(2) 0.0473(16) Uani 1 1 d . . . . .
N2 N 0.0448(7) 0.5250(5) -0.0849(2) 0.0356(17) Uani 1 1 d . . . . .
Co1 Co 0.42282(11) 0.91253(7) 0.11815(4) 0.0345(3) Uani 1 1 d . . . . .
Co2 Co 0.17941(12) 0.85594(8) -0.05523(5) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.5140(6) 0.9209(4) 0.1775(2) 0.0475(16) Uani 1 1 d . . . . .
O3 O 0.1713(6) 0.8388(4) 0.0235(2) 0.0515(18) Uani 1 1 d . . . . .
O2 O 0.3338(5) 0.9008(4) 0.0561(2) 0.0397(14) Uani 1 1 d . . . . .
O5 O 0.0167(6) 0.6852(4) -0.0979(2) 0.0419(15) Uani 1 1 d . . . . .
O4 O 0.1892(6) 0.7228(4) -0.0622(3) 0.0506(17) Uani 1 1 d . . . . .
N1 N 0.3025(7) 0.8423(5) 0.1449(3) 0.0385(17) Uani 1 1 d . . . . .
C8 C 0.1943(14) 0.8307(10) 0.1125(6) 0.091(3) Uani 1 1 d . . . . .
H8 H 0.1696 0.7711 0.1121 0.109 Uiso 1 1 calc R . . . .
N4 N 0.1769(8) 0.8861(5) -0.1342(3) 0.047(2) Uani 1 1 d . . . . .
O7 O 0.3695(7) 0.8599(5) -0.0562(3) 0.067(2) Uani 1 1 d . . . . .
O6 O -0.0104(7) 0.8484(6) -0.0580(3) 0.074(2) Uani 1 1 d . . . . .
N3 N 0.1783(8) 0.9899(5) -0.0547(3) 0.0456(19) Uani 1 1 d . . . . .
C25 C 0.1846(10) 1.0266(6) -0.1012(4) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.4994(10) 0.8707(7) 0.2167(3) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.3081(9) 0.8027(6) 0.1875(3) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.2461 0.7650 0.1954 0.051 Uiso 1 1 calc R . . . .
C16 C -0.0651(9) 0.3946(6) -0.0829(3) 0.042(2) Uani 1 1 d . . . . .
C12 C -0.2482(10) 0.3581(7) -0.1269(4) 0.053(3) Uani 1 1 d . . . . .
H12 H -0.3105 0.3731 -0.1488 0.063 Uiso 1 1 calc R . . . .
C11 C -0.1586(8) 0.4186(6) -0.1156(3) 0.0389(19) Uani 1 1 d . . . . .
C15 C -0.0653(11) 0.3104(6) -0.0628(4) 0.055(3) Uani 1 1 d . . . . .
H15 H -0.0031 0.2942 -0.0412 0.066 Uiso 1 1 calc R . . . .
C17 C 0.0337(9) 0.4480(6) -0.0704(3) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.0947 0.4255 -0.0503 0.052 Uiso 1 1 calc R . . . .
C18 C 0.1503(8) 0.5755(6) -0.0724(3) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.1759 0.5630 -0.0378 0.052 Uiso 1 1 calc R . . . .
C20 C 0.1173(9) 0.6679(6) -0.0768(3) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.4043(10) 0.8133(7) 0.2236(3) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.2586(10) 0.5595(7) -0.1098(5) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.2314 0.5723 -0.1438 0.069 Uiso 1 1 calc R . . . .
H19B H 0.3228 0.5992 -0.1016 0.069 Uiso 1 1 calc R . . . .
C39 C 0.3107(10) 0.4714(7) -0.1095(4) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.2379(9) 0.8583(6) 0.0595(3) 0.042(2) Uani 1 1 d . . . . .
C14 C -0.1526(11) 0.2535(6) -0.0741(4) 0.060(3) Uani 1 1 d . . . . .
H14 H -0.1506 0.1992 -0.0604 0.072 Uiso 1 1 calc R . . . .
C9 C 0.0911(9) 0.8856(9) 0.1272(4) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.0260 0.8768 0.1031 0.073 Uiso 1 1 calc R . . . .
H9B H 0.1164 0.9443 0.1244 0.073 Uiso 1 1 calc R . . . .
C23 C 0.1946(14) 1.1629(7) -0.0626(6) 0.078(4) Uani 1 1 d . . . . .
H23 H 0.2000 1.2215 -0.0654 0.094 Uiso 1 1 calc R . . . .
C13 C -0.2469(11) 0.2777(8) -0.1070(4) 0.064(3) Uani 1 1 d . . . . .
H13 H -0.3080 0.2395 -0.1151 0.077 Uiso 1 1 calc R . . . .
C2 C 0.5867(12) 0.8802(8) 0.2561(4) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.6488 0.9196 0.2529 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5784(13) 0.8304(9) 0.2993(4) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.6369 0.8359 0.3243 0.084 Uiso 1 1 calc R . . . .
C29 C 0.1591(14) 0.8587(9) -0.2220(4) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.1487 0.8197 -0.2481 0.096 Uiso 1 1 calc R . . . .
C33 C 0.0425(10) 0.8711(10) 0.1794(4) 0.073(4) Uani 1 1 d . . . . .
C22 C 0.1873(12) 1.1254(7) -0.0161(5) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.1887 1.1573 0.0135 0.085 Uiso 1 1 calc R . . . .
C26 C 0.1767(10) 0.9688(6) -0.1452(4) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.1777(13) 1.0372(7) -0.0150(5) 0.070(3) Uani 1 1 d . . . . .
H21 H 0.1705 1.0109 0.0163 0.084 Uiso 1 1 calc R . . . .
C5 C 0.3981(11) 0.7637(8) 0.2674(4) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.3362 0.7244 0.2716 0.076 Uiso 1 1 calc R . . . .
C27 C 0.1659(13) 0.9953(7) -0.1941(4) 0.070(4) Uani 1 1 d . . . . .
H27 H 0.1589 1.0530 -0.2010 0.084 Uiso 1 1 calc R . . . .
C24 C 0.1937(14) 1.1136(7) -0.1050(5) 0.073(4) Uani 1 1 d . . . . .
H24 H 0.1994 1.1388 -0.1366 0.088 Uiso 1 1 calc R . . . .
C40 C 0.3111(15) 0.4282(9) -0.1532(6) 0.094(5) Uani 1 1 d . . . . .
H40 H 0.2783 0.4504 -0.1827 0.113 Uiso 1 1 calc R . . . .
C28 C 0.1653(15) 0.9394(9) -0.2328(5) 0.080(4) Uani 1 1 d . . . . .
H28 H 0.1693 0.9579 -0.2662 0.096 Uiso 1 1 calc R . . . .
C4 C 0.4885(13) 0.7746(9) 0.3058(4) 0.073(4) Uani 1 1 d . . . . .
H4 H 0.4846 0.7428 0.3353 0.088 Uiso 1 1 calc R . . . .
C30 C 0.1678(14) 0.8291(8) -0.1719(4) 0.074(4) Uani 1 1 d . . . . .
H30 H 0.1672 0.7713 -0.1649 0.089 Uiso 1 1 calc R . . . .
C44 C 0.3608(13) 0.4383(8) -0.0677(6) 0.080(4) Uani 1 1 d . . . . .
H44 H 0.3593 0.4702 -0.0381 0.097 Uiso 1 1 calc R . . . .
C34 C 0.0694(17) 0.9297(14) 0.2180(5) 0.115(6) Uani 1 1 d . . . . .
H34 H 0.1139 0.9788 0.2121 0.138 Uiso 1 1 calc R . . . .
C43 C 0.4157(15) 0.3574(10) -0.0663(8) 0.105(5) Uani 1 1 d . . . . .
H43 H 0.4541 0.3382 -0.0372 0.126 Uiso 1 1 calc R . . . .
C38 C -0.0233(14) 0.8019(13) 0.1912(6) 0.113(7) Uani 1 1 d . . . . .
H38 H -0.0381 0.7608 0.1668 0.136 Uiso 1 1 calc R . . . .
C42 C 0.4113(15) 0.3093(12) -0.1076(10) 0.114(6) Uani 1 1 d . . . . .
H42 H 0.4381 0.2534 -0.1067 0.137 Uiso 1 1 calc R . . . .
C41 C 0.3667(19) 0.3434(12) -0.1514(9) 0.127(7) Uani 1 1 d . . . . .
H41 H 0.3718 0.3119 -0.1811 0.153 Uiso 1 1 calc R . . . .
C32 C 0.4554(18) 0.8038(11) -0.0423(7) 0.117(6) Uani 1 1 d . . . . .
H32A H 0.4816 0.7723 -0.0714 0.176 Uiso 1 1 calc GR . . . .
H32B H 0.4227 0.7656 -0.0176 0.176 Uiso 1 1 calc GR . . . .
H32C H 0.5230 0.8337 -0.0281 0.176 Uiso 1 1 calc GR . . . .
C37 C -0.0681(17) 0.7923(17) 0.2388(8) 0.130(8) Uani 1 1 d . . . . .
H37 H -0.1203 0.7470 0.2447 0.156 Uiso 1 1 calc R . . . .
C35 C 0.024(2) 0.908(2) 0.2663(6) 0.177(13) Uani 1 1 d . . . . .
H35 H 0.0421 0.9440 0.2932 0.212 Uiso 1 1 calc R . . . .
C31 C -0.1039(13) 0.8830(11) -0.0374(6) 0.091(3) Uani 1 1 d . . . . .
H31A H -0.1536 0.9082 -0.0631 0.136 Uiso 1 1 calc GR . . . .
H31B H -0.0782 0.9259 -0.0141 0.136 Uiso 1 1 calc GR . . . .
H31C H -0.1497 0.8406 -0.0197 0.136 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.0777(9) 0.4609(6) 0.0801(4) 0.072(3) Uiso 0.404(18) 1 d . . P A 1
O10A O 0.1730(17) 0.4332(14) 0.1134(8) 0.111(10) Uiso 0.404(18) 1 d G . P A 1
O12A O 0.014(2) 0.3881(12) 0.0605(9) 0.146(13) Uiso 0.404(18) 1 d G . P A 1
O9A O -0.0055(18) 0.5143(15) 0.1075(9) 0.167(16) Uiso 0.404(18) 1 d G . P A 1
O11A O 0.130(2) 0.5081(14) 0.0386(7) 0.151(15) Uiso 0.404(18) 1 d G . P A 1
Cl1B Cl 0.0814(7) 0.4425(6) 0.0673(3) 0.089(3) Uiso 0.596(18) 1 d . . P A 2
O10B O -0.0114(18) 0.4890(13) 0.0409(8) 0.170(12) Uiso 0.596(18) 1 d G . P A 2
O9B O 0.046(3) 0.4308(16) 0.1193(5) 0.26(2) Uiso 0.596(18) 1 d G . P A 2
O12B O 0.098(2) 0.3609(8) 0.0437(9) 0.194(13) Uiso 0.596(18) 1 d G . P A 2
O11B O 0.1935(13) 0.4893(15) 0.0655(11) 0.31(3) Uiso 0.596(18) 1 d G . P A 2
O13A O 0.201(5) 0.617(3) 0.1641(18) 0.177(18) Uiso 0.404(18) 1 d . . P A 1
O13B O 0.325(5) 0.583(3) 0.1653(16) 0.253(18) Uiso 0.596(18) 1 d . . P A 2


_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
C36 H36 0.9300 . ?
C36 C37 1.27(3) . ?
C36 C35 1.32(4) . ?
O8 Co1 1.875(7) 3_465 ?
O8 C11 1.306(11) . ?
N2 Co1 1.887(7) 3_465 ?
N2 C17 1.279(12) . ?
N2 C18 1.450(12) . ?
Co1 O8 1.875(7) 3_565 ?
Co1 N2 1.887(7) 3_565 ?
Co1 O1 1.871(6) . ?
Co1 O2 1.924(6) . ?
Co1 O5 1.933(6) 3_565 ?
Co1 N1 1.870(8) . ?
Co2 O3 2.103(7) . ?
Co2 O4 2.111(6) . ?
Co2 N4 2.144(8) . ?
Co2 O7 2.102(8) . ?
Co2 O6 2.103(8) . ?
Co2 N3 2.113(8) . ?
O1 C1 1.314(11) . ?
O3 C10 1.241(11) . ?
O2 C10 1.257(11) . ?
O5 Co1 1.933(6) 3_465 ?
O5 C20 1.274(11) . ?
O4 C20 1.236(11) . ?
N1 C8 1.483(17) . ?
N1 C7 1.290(11) . ?
C8 H8 0.9800 . ?
C8 C10 1.546(18) . ?
C8 C9 1.483(18) . ?
N4 C26 1.337(12) . ?
N4 C30 1.345(14) . ?
O7 C32 1.349(18) . ?
O6 C31 1.289(16) . ?
N3 C25 1.362(12) . ?
N3 C21 1.289(14) . ?
C25 C26 1.480(14) . ?
C25 C24 1.379(15) . ?
C1 C6 1.399(15) . ?
C1 C2 1.429(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.439(14) . ?
C16 C11 1.400(13) . ?
C16 C15 1.430(13) . ?
C16 C17 1.418(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.408(13) . ?
C12 C13 1.374(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.350(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C20 1.507(13) . ?
C18 C19 1.573(14) . ?
C6 C5 1.401(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C39 1.505(15) . ?
C39 C40 1.342(17) . ?
C39 C44 1.343(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.410(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C33 1.502(15) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(19) . ?
C23 C24 1.364(17) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.391(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.338(19) . ?
C29 H29 0.9300 . ?
C29 C28 1.307(17) . ?
C29 C30 1.410(17) . ?
C33 C34 1.41(2) . ?
C33 C38 1.35(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.395(15) . ?
C26 C27 1.367(15) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.434(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.352(17) . ?
C24 H24 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.47(2) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.413(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.42(3) . ?
C43 H43 0.9300 . ?
C43 C42 1.33(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.36(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.37(3) . ?
C41 H41 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37 0.9300 . ?
C35 H35 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Cl1A O10A 1.4417 . ?
Cl1A O12A 1.4423 . ?
Cl1A O9A 1.4426 . ?
Cl1A O11A 1.4436 . ?
Cl1B O10B 1.4423 . ?
Cl1B O9B 1.4437 . ?
Cl1B O12B 1.4417 . ?
Cl1B O11B 1.4424 . ?

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
C37 C36 H36 121.3 . . ?
C37 C36 C35 117(2) . . ?
C35 C36 H36 121.3 . . ?
C11 O8 Co1 123.3(6) . 3_465 ?
C17 N2 Co1 124.5(7) . 3_465 ?
C17 N2 C18 122.0(8) . . ?
C18 N2 Co1 113.2(6) . 3_465 ?
O8 Co1 N2 95.6(3) 3_565 3_565 ?
O8 Co1 O2 91.2(3) 3_565 . ?
O8 Co1 O5 178.9(3) 3_565 3_565 ?
N2 Co1 O2 91.0(3) 3_565 . ?
N2 Co1 O5 84.5(3) 3_565 3_565 ?
O1 Co1 O8 91.1(3) . 3_565 ?
O1 Co1 N2 88.2(3) . 3_565 ?
O1 Co1 O2 177.7(3) . . ?
O1 Co1 O5 90.0(3) . 3_565 ?
O2 Co1 O5 87.7(3) . 3_565 ?
N1 Co1 O8 89.0(3) . 3_565 ?
N1 Co1 N2 173.6(3) . 3_565 ?
N1 Co1 O1 96.1(3) . . ?
N1 Co1 O2 84.4(3) . . ?
N1 Co1 O5 90.8(3) . 3_565 ?
O3 Co2 O4 87.8(3) . . ?
O3 Co2 N4 173.7(3) . . ?
O3 Co2 N3 97.0(3) . . ?
O4 Co2 N4 97.8(3) . . ?
O4 Co2 N3 174.7(3) . . ?
O7 Co2 O3 93.4(3) . . ?
O7 Co2 O4 88.7(3) . . ?
O7 Co2 N4 89.6(3) . . ?
O7 Co2 O6 176.8(4) . . ?
O7 Co2 N3 88.6(3) . . ?
O6 Co2 O3 89.1(3) . . ?
O6 Co2 O4 89.5(3) . . ?
O6 Co2 N4 88.0(4) . . ?
O6 Co2 N3 93.0(4) . . ?
N3 Co2 N4 77.6(3) . . ?
C1 O1 Co1 123.6(6) . . ?
C10 O3 Co2 134.6(7) . . ?
C10 O2 Co1 114.9(5) . . ?
C20 O5 Co1 114.8(6) . 3_465 ?
C20 O4 Co2 133.7(7) . . ?
C8 N1 Co1 115.2(8) . . ?
C7 N1 Co1 125.7(7) . . ?
C7 N1 C8 119.0(10) . . ?
N1 C8 H8 110.4 . . ?
N1 C8 C10 103.9(10) . . ?
C10 C8 H8 110.4 . . ?
C9 C8 N1 113.4(11) . . ?
C9 C8 H8 110.4 . . ?
C9 C8 C10 108.3(12) . . ?
C26 N4 Co2 115.3(6) . . ?
C26 N4 C30 119.4(9) . . ?
C30 N4 Co2 125.1(7) . . ?
C32 O7 Co2 132.9(10) . . ?
C31 O6 Co2 139.5(9) . . ?
C25 N3 Co2 114.8(6) . . ?
C21 N3 Co2 125.8(7) . . ?
C21 N3 C25 119.4(9) . . ?
N3 C25 C26 116.4(8) . . ?
N3 C25 C24 119.5(10) . . ?
C24 C25 C26 124.1(10) . . ?
O1 C1 C6 125.8(9) . . ?
O1 C1 C2 115.4(10) . . ?
C6 C1 C2 118.7(9) . . ?
N1 C7 H7 118.0 . . ?
N1 C7 C6 123.9(9) . . ?
C6 C7 H7 118.0 . . ?
C11 C16 C15 118.7(9) . . ?
C11 C16 C17 123.4(8) . . ?
C17 C16 C15 117.8(9) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C13 C12 C11 122.4(11) . . ?
O8 C11 C16 125.5(8) . . ?
O8 C11 C12 116.7(9) . . ?
C16 C11 C12 117.8(9) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.4(11) . . ?
C14 C15 H15 118.8 . . ?
N2 C17 C16 124.6(9) . . ?
N2 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
N2 C18 H18 109.6 . . ?
N2 C18 C20 108.7(8) . . ?
N2 C18 C19 112.4(8) . . ?
C20 C18 H18 109.6 . . ?
C20 C18 C19 106.9(8) . . ?
C19 C18 H18 109.6 . . ?
O5 C20 C18 116.8(8) . . ?
O4 C20 O5 123.2(9) . . ?
O4 C20 C18 119.9(9) . . ?
C1 C6 C7 123.0(9) . . ?
C1 C6 C5 120.4(10) . . ?
C5 C6 C7 116.6(10) . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C39 C19 C18 115.8(9) . . ?
C39 C19 H19A 108.3 . . ?
C39 C19 H19B 108.3 . . ?
C40 C39 C19 117.8(12) . . ?
C40 C39 C44 120.7(12) . . ?
C44 C39 C19 121.4(11) . . ?
O3 C10 O2 125.2(8) . . ?
O3 C10 C8 116.2(10) . . ?
O2 C10 C8 118.5(9) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(10) . . ?
C13 C14 H14 120.5 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C8 C9 C33 115.4(11) . . ?
H9A C9 H9B 107.5 . . ?
C33 C9 H9A 108.4 . . ?
C33 C9 H9B 108.4 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.5(11) . . ?
C12 C13 C14 119.7(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(12) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(12) . . ?
C4 C3 H3 119.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(13) . . ?
C30 C29 H29 119.2 . . ?
C34 C33 C9 119.5(14) . . ?
C38 C33 C9 121.9(14) . . ?
C38 C33 C34 118.6(14) . . ?
C23 C22 H22 121.5 . . ?
C23 C22 C21 117.0(12) . . ?
C21 C22 H22 121.5 . . ?
N4 C26 C25 115.5(9) . . ?
N4 C26 C27 120.3(10) . . ?
C27 C26 C25 124.2(10) . . ?
N3 C21 C22 124.0(12) . . ?
N3 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(12) . . ?
C4 C5 H5 120.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(11) . . ?
C28 C27 H27 119.4 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(12) . . ?
C23 C24 H24 119.7 . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.7(15) . . ?
C41 C40 H40 122.1 . . ?
C29 C28 C27 118.0(12) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C3 C4 C5 120.4(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N4 C30 C29 118.8(12) . . ?
N4 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C39 C44 H44 118.3 . . ?
C39 C44 C43 123.3(15) . . ?
C43 C44 H44 118.3 . . ?
C33 C34 H34 122.5 . . ?
C33 C34 C35 115(2) . . ?
C35 C34 H34 122.5 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.5(17) . . ?
C42 C43 H43 120.7 . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120(2) . . ?
C37 C38 H38 120.0 . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 118.9(18) . . ?
C41 C42 H42 120.5 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.3(18) . . ?
C42 C41 H41 118.9 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 C38 125(2) . . ?
C36 C37 H37 117.7 . . ?
C38 C37 H37 117.7 . . ?
C36 C35 C34 124(3) . . ?
C36 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10A Cl1A O12A 109.5 . . ?
O10A Cl1A O9A 109.5 . . ?
O10A Cl1A O11A 109.4 . . ?
O12A Cl1A O9A 109.5 . . ?
O12A Cl1A O11A 109.4 . . ?
O9A Cl1A O11A 109.5 . . ?
O10B Cl1B O9B 109.4 . . ?
O10B Cl1B O11B 109.5 . . ?
O12B Cl1B O10B 109.5 . . ?
O12B Cl1B O9B 109.5 . . ?
O12B Cl1B O11B 109.4 . . ?
O11B Cl1B O9B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1935701'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H34 Co2 N6 O6, Cl O4, O'
_chemical_formula_sum            'C44 H34 Cl Co2 N6 O11'
_chemical_formula_weight         976.06

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.812(2)
_cell_length_b                   14.057(3)
_cell_length_c                   13.575(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.454(5)
_cell_angle_gamma                90
_cell_volume                     2225.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7698
_cell_measurement_theta_min      2.194
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19711
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7698
_reflns_number_gt                6415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.964

_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_cell_refinement       'BRUKER APEX  II'
_computing_data_reduction        'BRUKER APEX  II'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'PLATON 97'
_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)+(0.0538P)²+2.5887P] 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       .
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7698
_refine_ls_number_parameters     579
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_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 0.65211(10) 0.65363(9) 0.27084(9) 0.0279(3) Uani 1 1 d . . . . .
Co2 Co 0.60986(10) 0.29662(10) 0.12000(9) 0.0302(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1111(3) 0.6185(6) 0.1617(4) 0.143(3) Uani 1 1 d . . . . .
O5 O 0.6234(5) 0.5316(5) 0.2029(5) 0.0330(15) Uani 1 1 d . . . . .
O3 O 0.5642(5) 0.7115(5) 0.1329(5) 0.0324(15) Uani 1 1 d . . . . .
O4 O 0.3908(5) 0.7680(5) 0.0306(5) 0.0387(18) Uani 1 1 d . . . . .
O6 O 0.6939(6) 0.4260(5) 0.1258(5) 0.0366(16) Uani 1 1 d . . . . .
O2 O 0.7414(6) 0.5962(5) 0.4036(5) 0.0365(16) Uani 1 1 d . . . . .
N3 N 0.6488(6) 0.2997(6) 0.2899(6) 0.0297(16) Uani 1 1 d . . . . .
O1 O 0.6799(6) 0.7741(5) 0.3365(6) 0.0411(17) Uani 1 1 d . . . . .
N6 N 0.4384(7) 0.3449(6) 0.0725(6) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.7822(6) 0.6544(6) 0.2392(5) 0.0274(16) Uani 1 1 d . . . . .
N5 N 0.5225(6) 0.1669(6) 0.1138(6) 0.0334(19) Uani 1 1 d . . . . .
N4 N 0.7844(7) 0.2481(6) 0.1916(6) 0.0351(19) Uani 1 1 d . . . . .
N2 N 0.5133(6) 0.6491(6) 0.2855(5) 0.0297(17) Uani 1 1 d . . . . .
C26 C 0.8329(8) 0.2514(7) 0.3016(7) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.7589(8) 0.2727(6) 0.3546(7) 0.029(2) Uani 1 1 d . . . . .
C27 C 0.9505(7) 0.2338(7) 0.3650(8) 0.031(2) Uani 1 1 d . . . . .
C36 C 0.3652(8) 0.2740(8) 0.0685(8) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.5805(8) 0.3194(7) 0.3373(8) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.5048 0.3402 0.2934 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8078(8) 0.5610(7) 0.2080(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.8287 0.5679 0.1451 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7012(9) 0.5667(7) 0.4718(8) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.7468(9) 0.8386(7) 0.3228(8) 0.036(2) Uani 1 1 d . . . . .
C35 C 0.4084(9) 0.1784(8) 0.0893(7) 0.036(2) Uani 1 1 d . . . . .
C34 C 0.3348(10) 0.1047(9) 0.0840(9) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.8011(8) 0.2687(7) 0.4659(7) 0.032(2) Uani 1 1 d . . . . .
C44 C 0.9184(9) 0.2450(8) 0.5283(8) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.9458 0.2387 0.6046 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3826(11) 0.0128(9) 0.1026(9) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.3351 -0.0408 0.0963 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8344(8) 0.7296(7) 0.2315(7) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.8875 0.7238 0.1995 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5866(10) 0.5731(8) 0.4599(9) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.9917(9) 0.2313(8) 0.4802(8) 0.042(3) Uani 1 1 d . . . . .
H43 H 1.0708 0.2200 0.5235 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8184(8) 0.8221(7) 0.2676(8) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.4606(8) 0.7272(7) 0.1138(8) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.7013(8) 0.5014(7) 0.1753(7) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.8863(9) 0.8972(8) 0.2582(9) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.9345 0.8863 0.2217 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7488(10) 0.9287(8) 0.3691(9) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.7039 0.9401 0.4087 0.060 Uiso 1 1 calc R U . . .
C40 C 0.3982(8) 0.4339(9) 0.0537(8) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.4491 0.4840 0.0567 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4971(12) 0.0000(9) 0.1296(10) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.5298 -0.0619 0.1447 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9070(8) 0.5123(8) 0.3026(9) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.9742 0.5542 0.3289 0.063 Uiso 1 1 calc R U . . .
H9B H 0.9265 0.4522 0.2775 0.063 Uiso 1 1 calc R U . . .
H9C H 0.8834 0.4995 0.3614 0.063 Uiso 1 1 calc R U . . .
C28 C 1.0189(9) 0.2189(8) 0.3098(9) 0.046(3) Uani 1 1 d . . . . .
H28 H 1.0988 0.2082 0.3488 0.055 Uiso 1 1 calc R U . . .
C39 C 0.2831(10) 0.4557(10) 0.0297(11) 0.059(3) Uani 1 1 d . . . . .
H39 H 0.2564 0.5195 0.0160 0.071 Uiso 1 1 calc R U . . .
C42 C 0.2189(11) 0.1231(10) 0.0611(9) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.1698 0.0720 0.0595 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7821(11) 0.5266(8) 0.5707(9) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.8596 0.5199 0.5805 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5649(10) 0.0786(8) 0.1346(9) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.6443 0.0693 0.1536 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2476(8) 0.2905(10) 0.0445(8) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.4171(9) 0.6952(8) 0.1969(8) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.3535 0.6483 0.1631 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4974(9) 0.6131(8) 0.3646(8) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.4214 0.6128 0.3603 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7248(8) 0.2870(8) 0.5138(7) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.7498 0.2826 0.5901 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6127(9) 0.3114(9) 0.4484(8) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.5588 0.3225 0.4786 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8850(10) 0.9859(9) 0.3002(12) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.9296 1.0363 0.2912 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8524(9) 0.2330(10) 0.1426(9) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.8194 0.2309 0.0658 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8161(12) 1.0002(9) 0.3569(11) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.8158 1.0609 0.3875 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2109(10) 0.3840(11) 0.0264(10) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.1333 0.3983 0.0114 0.069 Uiso 1 1 calc R U . . .
C29 C 0.9707(9) 0.2197(11) 0.1975(10) 0.062(4) Uani 1 1 d . . . . .
H29 H 1.0171 0.2114 0.1588 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3732(12) 0.7809(10) 0.2391(10) 0.066(4) Uani 1 1 d . . . . .
H19A H 0.3471 0.7594 0.2938 0.099 Uiso 1 1 calc R U . . .
H19B H 0.3092 0.8107 0.1789 0.099 Uiso 1 1 calc R U . . .
H19C H 0.4353 0.8272 0.2714 0.099 Uiso 1 1 calc R U . . .
C41 C 0.1773(10) 0.2114(11) 0.0415(9) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.0985 0.2217 0.0251 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5582(13) 0.5415(9) 0.5443(10) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.4809 0.5451 0.5359 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7523(13) 0.4978(8) 0.6514(9) 0.058(4) Uani 1 1 d . . . . .
H13 H 0.8086 0.4724 0.7165 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6398(13) 0.5058(10) 0.6378(9) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.6191 0.4863 0.6943 0.074 Uiso 1 1 calc R U . . .
O15 O 0.6762(15) 0.7867(14) 0.5422(13) 0.154(6) Uani 1 1 d . . . . .
O8 O 0.1256(8) 0.6505(12) 0.0702(8) 0.111(5) Uani 1 1 d . . . . .
O9 O 0.2172(8) 0.5810(14) 0.2378(11) 0.159(8) Uani 1 1 d . . . . .
O10 O 0.0763(11) 0.6952(19) 0.2079(11) 0.187(11) Uani 1 1 d . . . . .
O7 O 0.0273(10) 0.5422(17) 0.1320(12) 0.166(9) 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 N2 1.871(7) . ?
Co1 O2 1.871(6) . ?
Co1 O1 1.878(7) . ?
Co1 N1 1.885(7) . ?
Co1 O5 1.909(7) . ?
Co1 O3 1.922(6) . ?
Co2 O4 2.080(6) 2_645 ?
Co2 O6 2.099(7) . ?
Co2 N5 2.123(9) . ?
Co2 N6 2.128(8) . ?
Co2 N4 2.147(8) . ?
Co2 N3 2.148(7) . ?
Cl1 O8 1.403(9) . ?
Cl1 O10 1.41(2) . ?
Cl1 O9 1.425(10) . ?
Cl1 O7 1.45(2) . ?
O5 C10 1.274(11) . ?
O3 C20 1.262(11) . ?
O4 C20 1.251(11) . ?
O4 Co2 2.080(6) 2_655 ?
O6 C10 1.239(11) . ?
O2 C11 1.300(12) . ?
N3 C21 1.312(11) . ?
N3 C25 1.371(11) . ?
O1 C1 1.312(13) . ?
N6 C40 1.336(14) . ?
N6 C36 1.354(13) . ?
N1 C7 1.279(13) . ?
N1 C8 1.458(13) . ?
N5 C31 1.337(14) . ?
N5 C35 1.367(12) . ?
N4 C30 1.314(13) . ?
N4 C26 1.360(12) . ?
N2 C17 1.278(12) . ?
N2 C18 1.469(11) . ?
C26 C27 1.414(12) . ?
C26 C25 1.439(13) . ?
C25 C24 1.380(13) . ?
C27 C28 1.384(14) . ?
C27 C43 1.429(13) . ?
C36 C37 1.423(14) . ?
C36 C35 1.436(15) . ?
C21 C22 1.394(14) . ?
C21 H21 0.9500 . ?
C8 C10 1.503(13) . ?
C8 C9 1.544(14) . ?
C8 H8 1.0000 . ?
C11 C16 1.412(15) . ?
C11 C12 1.428(14) . ?
C1 C2 1.410(15) . ?
C1 C6 1.423(15) . ?
C35 C34 1.384(15) . ?
C34 C33 1.407(17) . ?
C34 C42 1.410(16) . ?
C24 C23 1.404(13) . ?
C24 C44 1.426(14) . ?
C44 C43 1.362(15) . ?
C44 H44 0.9500 . ?
C33 C32 1.368(18) . ?
C33 H33 0.9500 . ?
C7 C6 1.434(14) . ?
C7 H7 0.9500 . ?
C16 C15 1.411(15) . ?
C16 C17 1.440(15) . ?
C43 H43 0.9500 . ?
C6 C5 1.407(15) . ?
C20 C18 1.520(13) . ?
C5 C4 1.374(17) . ?
C5 H5 0.9500 . ?
C2 C3 1.379(18) . ?
C2 H2 0.9500 . ?
C40 C39 1.406(15) . ?
C40 H40 0.9500 . ?
C32 C31 1.390(17) . ?
C32 H32 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 C29 1.388(16) . ?
C28 H28 0.9500 . ?
C39 C38 1.357(18) . ?
C39 H39 0.9500 . ?
C42 C41 1.334(18) . ?
C42 H42 0.9500 . ?
C12 C13 1.362(18) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C37 C38 1.383(19) . ?
C37 C41 1.420(17) . ?
C18 C19 1.537(17) . ?
C18 H18 1.0000 . ?
C17 H17 0.9500 . ?
C23 C22 1.383(14) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C4 C3 1.405(19) . ?
C4 H4 0.9500 . ?
C30 C29 1.397(15) . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C29 H29 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 H41 0.9500 . ?
C15 C14 1.363(18) . ?
C15 H15 0.9500 . ?
C13 C14 1.380(19) . ?
C13 H13 0.9500 . ?
C14 H14 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
N2 Co1 O2 96.4(3) . . ?
N2 Co1 O1 89.0(3) . . ?
O2 Co1 O1 90.7(3) . . ?
N2 Co1 N1 173.4(3) . . ?
O2 Co1 N1 88.6(3) . . ?
O1 Co1 N1 95.2(3) . . ?
N2 Co1 O5 91.1(3) . . ?
O2 Co1 O5 89.8(3) . . ?
O1 Co1 O5 179.5(3) . . ?
N1 Co1 O5 84.6(3) . . ?
N2 Co1 O3 85.3(3) . . ?
O2 Co1 O3 178.1(3) . . ?
O1 Co1 O3 90.0(3) . . ?
N1 Co1 O3 89.6(3) . . ?
O5 Co1 O3 89.5(3) . . ?
O4 Co2 O6 89.9(3) 2_645 . ?
O4 Co2 N5 90.4(3) 2_645 . ?
O6 Co2 N5 179.1(3) . . ?
O4 Co2 N6 100.4(3) 2_645 . ?
O6 Co2 N6 100.6(3) . . ?
N5 Co2 N6 78.5(3) . . ?
O4 Co2 N4 87.9(3) 2_645 . ?
O6 Co2 N4 80.6(3) . . ?
N5 Co2 N4 100.3(3) . . ?
N6 Co2 N4 171.6(3) . . ?
O4 Co2 N3 164.5(3) 2_645 . ?
O6 Co2 N3 93.1(3) . . ?
N5 Co2 N3 86.8(3) . . ?
N6 Co2 N3 94.1(3) . . ?
N4 Co2 N3 77.6(3) . . ?
O8 Cl1 O10 109.3(11) . . ?
O8 Cl1 O9 108.9(6) . . ?
O10 Cl1 O9 110.1(11) . . ?
O8 Cl1 O7 110.1(10) . . ?
O10 Cl1 O7 110.8(10) . . ?
O9 Cl1 O7 107.6(10) . . ?
C10 O5 Co1 115.0(6) . . ?
C20 O3 Co1 114.6(6) . . ?
C20 O4 Co2 133.3(6) . 2_655 ?
C10 O6 Co2 133.2(6) . . ?
C11 O2 Co1 124.0(6) . . ?
C21 N3 C25 117.5(8) . . ?
C21 N3 Co2 128.7(6) . . ?
C25 N3 Co2 113.7(6) . . ?
C1 O1 Co1 124.2(6) . . ?
C40 N6 C36 118.4(9) . . ?
C40 N6 Co2 128.6(7) . . ?
C36 N6 Co2 112.8(7) . . ?
C7 N1 C8 122.1(8) . . ?
C7 N1 Co1 124.4(7) . . ?
C8 N1 Co1 112.8(6) . . ?
C31 N5 C35 117.5(9) . . ?
C31 N5 Co2 128.8(7) . . ?
C35 N5 Co2 113.6(7) . . ?
C30 N4 C26 117.6(8) . . ?
C30 N4 Co2 127.4(7) . . ?
C26 N4 Co2 113.8(6) . . ?
C17 N2 C18 119.4(8) . . ?
C17 N2 Co1 126.3(7) . . ?
C18 N2 Co1 114.2(6) . . ?
N4 C26 C27 123.4(9) . . ?
N4 C26 C25 117.4(8) . . ?
C27 C26 C25 119.3(8) . . ?
N3 C25 C24 123.1(8) . . ?
N3 C25 C26 117.0(8) . . ?
C24 C25 C26 119.9(8) . . ?
C28 C27 C26 116.8(9) . . ?
C28 C27 C43 123.9(9) . . ?
C26 C27 C43 119.3(9) . . ?
N6 C36 C37 122.7(11) . . ?
N6 C36 C35 118.5(9) . . ?
C37 C36 C35 118.9(10) . . ?
N3 C21 C22 123.7(9) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
N1 C8 C10 107.5(7) . . ?
N1 C8 C9 111.4(8) . . ?
C10 C8 C9 109.4(8) . . ?
N1 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
O2 C11 C16 126.7(9) . . ?
O2 C11 C12 116.6(10) . . ?
C16 C11 C12 116.6(10) . . ?
O1 C1 C2 116.8(10) . . ?
O1 C1 C6 124.3(9) . . ?
C2 C1 C6 118.9(10) . . ?
N5 C35 C34 124.1(10) . . ?
N5 C35 C36 116.4(9) . . ?
C34 C35 C36 119.5(9) . . ?
C35 C34 C33 116.2(10) . . ?
C35 C34 C42 120.4(11) . . ?
C33 C34 C42 123.3(11) . . ?
C25 C24 C23 117.9(9) . . ?
C25 C24 C44 120.0(9) . . ?
C23 C24 C44 122.1(9) . . ?
C43 C44 C24 121.0(9) . . ?
C43 C44 H44 119.5 . . ?
C24 C44 H44 119.5 . . ?
C32 C33 C34 120.5(11) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N1 C7 C6 124.6(9) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C15 C16 C11 119.5(10) . . ?
C15 C16 C17 118.5(11) . . ?
C11 C16 C17 122.0(9) . . ?
C44 C43 C27 120.4(9) . . ?
C44 C43 H43 119.8 . . ?
C27 C43 H43 119.8 . . ?
C5 C6 C1 118.9(9) . . ?
C5 C6 C7 117.9(10) . . ?
C1 C6 C7 122.8(9) . . ?
O4 C20 O3 124.3(9) . . ?
O4 C20 C18 117.5(8) . . ?
O3 C20 C18 118.3(8) . . ?
O6 C10 O5 123.5(9) . . ?
O6 C10 C8 119.5(8) . . ?
O5 C10 C8 117.0(8) . . ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C3 C2 C1 120.0(12) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N6 C40 C39 122.2(11) . . ?
N6 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C33 C32 C31 119.2(12) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C28 C29 120.0(9) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C38 C39 C40 118.7(12) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C42 C34 120.9(11) . . ?
C41 C42 H42 119.6 . . ?
C34 C42 H42 119.6 . . ?
C13 C12 C11 122.5(13) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N5 C31 C32 122.5(11) . . ?
N5 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C38 C37 C41 125.0(10) . . ?
C38 C37 C36 116.4(11) . . ?
C41 C37 C36 118.6(12) . . ?
N2 C18 C20 107.3(7) . . ?
N2 C18 C19 110.7(9) . . ?
C20 C18 C19 110.3(9) . . ?
N2 C18 H18 109.5 . . ?
C20 C18 H18 109.5 . . ?
C19 C18 H18 109.5 . . ?
N2 C17 C16 124.5(10) . . ?
N2 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C22 C23 C24 119.0(9) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C22 C21 118.6(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C5 C4 C3 118.4(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N4 C30 C29 123.5(10) . . ?
N4 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C2 C3 C4 121.8(11) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C39 C38 C37 121.6(11) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C28 C29 C30 118.5(10) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
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 . . ?
C42 C41 C37 121.7(11) . . ?
C42 C41 H41 119.1 . . ?
C37 C41 H41 119.1 . . ?
C14 C15 C16 121.1(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C12 C13 C14 119.6(11) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.102

