# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1950658'
loop_
_audit_author_name
_audit_author_address
'Habib Nasri'
;University ofMonastyir
Tunisia
;

_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;


# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H28 Cl4 Co N6'
_chemical_formula_weight         913.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.081(2)
_cell_length_b                   13.386(3)
_cell_length_c                   15.426(3)
_cell_angle_alpha                83.38(3)
_cell_angle_beta                 83.88(3)
_cell_angle_gamma                88.67(3)
_cell_volume                     2259.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    33066
_cell_measurement_theta_min      2.165
_cell_measurement_theta_max      27.500
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.2880 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.3047.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_type              'Microfocus sealed tube'
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_reflns_number            30240
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8766
_reflns_number_gt                6899
_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       Collect
_computing_cell_refinement       EvalCCD
_computing_data_reduction        EvalCCD
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1311P)²+0.5666P] 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         8766
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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 0.07740(3) 0.44258(3) 0.66896(2) 0.02717(16) Uani 1 1 d . . . . .
N1 N 0.1864(2) 0.39158(16) 0.57421(14) 0.0271(5) Uani 1 1 d . . . . .
N3 N -0.0428(2) 0.49092(18) 0.75996(16) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.0677(2) 0.57352(17) 0.59627(16) 0.0291(5) Uani 1 1 d . . . . .
N5 N 0.2259(2) 0.48739(18) 0.73931(16) 0.0329(5) Uani 1 1 d . . . . .
N4 N 0.0630(2) 0.30459(18) 0.73072(16) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.2248(3) 0.2934(2) 0.56757(18) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.3072(3) 0.2885(2) 0.49037(19) 0.0323(6) Uani 1 1 d . . . . .
H2 H 0.343808 0.230806 0.470847 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3216(3) 0.3831(2) 0.45136(19) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.371887 0.403261 0.400451 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2452(3) 0.4472(2) 0.50265(18) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.2260(3) 0.5486(2) 0.47587(18) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.1344(3) 0.6050(2) 0.5177(2) 0.0320(6) Uani 1 1 d . . . . .
C7 C 0.0981(3) 0.7047(2) 0.4846(2) 0.0362(7) Uani 1 1 d . . . . .
H7 H 0.129862 0.741722 0.432827 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0098(3) 0.7341(2) 0.5427(2) 0.0354(7) Uani 1 1 d . . . . .
H8 H -0.032759 0.794873 0.537950 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0075(3) 0.6546(2) 0.6139(2) 0.0318(6) Uani 1 1 d . . . . .
C10 C -0.0805(3) 0.6625(2) 0.6917(2) 0.0339(7) Uani 1 1 d . . . . .
C11 C -0.0943(3) 0.5855(2) 0.7602(2) 0.0344(6) Uani 1 1 d . . . . .
C12 C -0.1648(3) 0.5939(3) 0.8427(2) 0.0458(8) Uani 1 1 d . . . . .
H12 H -0.207638 0.650490 0.859175 0.055 Uiso 1 1 calc R U . . .
C13 C -0.1572(3) 0.5039(3) 0.8921(2) 0.0454(8) Uani 1 1 d . . . . .
H13 H -0.193386 0.486956 0.949001 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0827(3) 0.4401(2) 0.83996(19) 0.0341(6) Uani 1 1 d . . . . .
C15 C -0.0611(3) 0.3389(2) 0.86712(19) 0.0332(6) Uani 1 1 d . . . . .
C16 C 0.0039(3) 0.2753(2) 0.81271(19) 0.0342(6) Uani 1 1 d . . . . .
C17 C 0.0182(4) 0.1692(2) 0.8357(2) 0.0463(8) Uani 1 1 d . . . . .
H17 H -0.013709 0.132113 0.887394 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0856(3) 0.1337(2) 0.7690(2) 0.0440(8) Uani 1 1 d . . . . .
H18 H 0.109719 0.067083 0.765654 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1142(3) 0.2171(2) 0.7032(2) 0.0330(6) Uani 1 1 d . . . . .
C20 C 0.1887(3) 0.2108(2) 0.62647(19) 0.0309(6) Uani 1 1 d . . . . .
C21 C 0.3063(3) 0.5979(2) 0.39994(19) 0.0314(6) Uani 1 1 d . . . . .
C22 C 0.4276(3) 0.6104(2) 0.4075(2) 0.0356(7) Uani 1 1 d . . . . .
H22 H 0.458852 0.585980 0.459544 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5044(3) 0.6586(2) 0.3391(2) 0.0418(7) Uani 1 1 d . . . . .
H23 H 0.586391 0.665754 0.344739 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4570(3) 0.6953(2) 0.2632(2) 0.0436(8) Uani 1 1 d . . . . .
C25 C 0.3369(4) 0.6835(3) 0.2530(2) 0.0533(9) Uani 1 1 d . . . . .
H25 H 0.306432 0.708426 0.200763 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2615(3) 0.6344(3) 0.3208(2) 0.0456(8) Uani 1 1 d . . . . .
H26 H 0.180313 0.625469 0.313776 0.055 Uiso 1 1 calc R U . . .
C27 C -0.1463(3) 0.7610(2) 0.7021(2) 0.0372(7) Uani 1 1 d . . . . .
C28 C -0.0821(4) 0.8493(3) 0.6976(2) 0.0478(8) Uani 1 1 d . . . . .
H28 H 0.002284 0.847394 0.690039 0.057 Uiso 1 1 calc R U . . .
C29 C -0.1424(4) 0.9409(3) 0.7044(3) 0.0580(10) Uani 1 1 d . . . . .
H29 H -0.098681 0.999926 0.701326 0.070 Uiso 1 1 calc R U . . .
C30 C -0.2656(4) 0.9435(3) 0.7155(3) 0.0613(11) Uani 1 1 d . . . . .
C31 C -0.3319(4) 0.8577(3) 0.7224(3) 0.0572(10) Uani 1 1 d . . . . .
H31 H -0.416190 0.860283 0.731528 0.069 Uiso 1 1 calc R U . . .
C32 C -0.2716(3) 0.7666(3) 0.7156(2) 0.0443(8) Uani 1 1 d . . . . .
H32 H -0.316369 0.707960 0.720273 0.053 Uiso 1 1 calc R U . . .
C33 C -0.1117(3) 0.2959(2) 0.95710(19) 0.0376(7) Uani 1 1 d . . . . .
C36 C -0.1972(4) 0.2124(3) 1.1243(2) 0.0506(9) Uani 1 1 d . . . . .
C34 C -0.0650(6) 0.3260(6) 1.0300(4) 0.0448(16) Uani 0.631(12) 1 d . . P A 1
H34 H -0.004157 0.373929 1.022460 0.054 Uiso 0.631(12) 1 calc R U P A 1
C35 C -0.1088(7) 0.2849(6) 1.1140(4) 0.0534(19) Uani 0.631(12) 1 d . . P A 1
H35 H -0.078770 0.306104 1.162819 0.064 Uiso 0.631(12) 1 calc R U P A 1
C37 C -0.2448(8) 0.1843(8) 1.0559(5) 0.062(2) Uani 0.631(12) 1 d . . P A 1
H37 H -0.308241 0.138701 1.064510 0.074 Uiso 0.631(12) 1 calc R U P A 1
C38 C -0.2001(7) 0.2228(7) 0.9707(4) 0.0536(19) Uani 0.631(12) 1 d . . P A 1
H38 H -0.229896 0.199123 0.922860 0.064 Uiso 0.631(12) 1 calc R U P A 1
C34A C -0.0333(12) 0.2677(14) 1.0189(8) 0.059(4) Uani 0.369(12) 1 d . . P A 2
H34A H 0.049387 0.279134 1.005084 0.070 Uiso 0.369(12) 1 calc R U P A 2
C35A C -0.0761(12) 0.2218(14) 1.1025(7) 0.063(4) Uani 0.369(12) 1 d . . P A 2
H35A H -0.021967 0.198151 1.142429 0.075 Uiso 0.369(12) 1 calc R U P A 2
C37A C -0.2806(10) 0.2401(10) 1.0628(6) 0.046(3) Uani 0.369(12) 1 d . . P A 2
H37A H -0.363503 0.230328 1.077227 0.055 Uiso 0.369(12) 1 calc R U P A 2
C38A C -0.2345(9) 0.2827(10) 0.9797(5) 0.039(3) Uani 0.369(12) 1 d . . P A 2
H38A H -0.287928 0.302753 0.938322 0.047 Uiso 0.369(12) 1 calc R U P A 2
C39 C 0.2379(3) 0.1096(2) 0.60598(18) 0.0319(6) Uani 1 1 d . . . . .
C40 C 0.3561(3) 0.0805(2) 0.6186(2) 0.0386(7) Uani 1 1 d . . . . .
H40 H 0.404997 0.123502 0.642324 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4032(3) -0.0107(2) 0.5967(2) 0.0408(7) Uani 1 1 d . . . . .
H41 H 0.483066 -0.028772 0.604766 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2116(3) -0.0482(2) 0.5491(2) 0.0450(8) Uani 1 1 d . . . . .
H43 H 0.163207 -0.091494 0.525277 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3292(3) -0.0746(2) 0.5626(2) 0.0375(7) Uani 1 1 d . . . . .
C44 C 0.1658(3) 0.0441(2) 0.5716(2) 0.0395(7) Uani 1 1 d . . . . .
H44 H 0.085887 0.061990 0.563411 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2948(3) 0.5671(3) 0.7084(2) 0.0424(7) Uani 1 1 d . . . . .
H45 H 0.283557 0.600160 0.653332 0.051 Uiso 1 1 calc R U . . .
C46 C 0.3819(3) 0.6025(3) 0.7548(2) 0.0474(8) Uani 1 1 d . . . . .
H46 H 0.428445 0.657911 0.731219 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3985(3) 0.5540(3) 0.8366(2) 0.0419(8) Uani 1 1 d . . . . .
C48 C 0.3285(3) 0.4702(3) 0.8690(2) 0.0446(8) Uani 1 1 d . . . . .
H48 H 0.338127 0.435282 0.923569 0.054 Uiso 1 1 calc R U . . .
C49 C 0.2442(3) 0.4407(2) 0.8175(2) 0.0393(7) Uani 1 1 d . . . . .
H49 H 0.197417 0.384621 0.838885 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4840(4) 0.5900(3) 0.8900(3) 0.0581(10) Uani 1 1 d . . . . .
N6 N 0.5512(4) 0.6177(4) 0.9333(3) 0.0784(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55016(11) 0.76253(8) 0.17936(7) 0.0689(3) Uani 1 1 d . . . . .
Cl2 Cl -0.34019(16) 1.05872(10) 0.72267(13) 0.1086(6) Uani 1 1 d . . . . .
Cl3 Cl -0.24927(12) 0.15609(9) 1.22894(7) 0.0750(4) Uani 1 1 d . . . . .
Cl4 Cl 0.38658(9) -0.19076(6) 0.53601(7) 0.0586(3) 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 N1 1.969(2) . ?
Co N2 1.976(2) . ?
Co N4 1.980(2) . ?
Co N3 1.983(2) . ?
Co N5 2.196(3) . ?
N1 C4 1.371(4) . ?
N1 C1 1.383(3) . ?
N3 C14 1.374(4) . ?
N3 C11 1.376(4) . ?
N2 C6 1.378(4) . ?
N2 C9 1.387(4) . ?
N5 C49 1.326(4) . ?
N5 C45 1.338(4) . ?
N4 C16 1.379(4) . ?
N4 C19 1.380(4) . ?
C1 C20 1.386(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.343(4) . ?
C3 C4 1.435(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.398(4) . ?
C5 C21 1.492(4) . ?
C6 C7 1.437(4) . ?
C7 C8 1.339(5) . ?
C8 C9 1.439(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.387(4) . ?
C10 C27 1.508(4) . ?
C11 C12 1.436(4) . ?
C12 C13 1.356(5) . ?
C13 C14 1.429(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.398(4) . ?
C15 C33 1.496(4) . ?
C16 C17 1.433(4) . ?
C17 C18 1.332(5) . ?
C18 C19 1.437(4) . ?
C19 C20 1.379(4) . ?
C20 C39 1.503(4) . ?
C21 C22 1.378(5) . ?
C21 C26 1.398(4) . ?
C22 C23 1.390(5) . ?
C23 C24 1.369(5) . ?
C24 C25 1.372(6) . ?
C24 Cl1 1.743(3) . ?
C25 C26 1.380(5) . ?
C27 C32 1.384(5) . ?
C27 C28 1.385(5) . ?
C28 C29 1.392(5) . ?
C29 C30 1.358(6) . ?
C30 C31 1.366(7) . ?
C30 Cl2 1.742(4) . ?
C31 C32 1.386(5) . ?
C33 C34A 1.373(13) . ?
C33 C38A 1.378(10) . ?
C33 C38 1.383(8) . ?
C33 C34 1.391(7) . ?
C36 C37 1.324(9) . ?
C36 C35A 1.354(14) . ?
C36 C35 1.380(8) . ?
C36 C37A 1.408(13) . ?
C36 Cl3 1.745(4) . ?
C34 C35 1.390(8) . ?
C37 C38 1.399(9) . ?
C34A C35A 1.402(16) . ?
C37A C38A 1.391(13) . ?
C39 C40 1.384(5) . ?
C39 C44 1.385(4) . ?
C40 C41 1.379(4) . ?
C41 C42 1.381(5) . ?
C43 C42 1.373(5) . ?
C43 C44 1.391(4) . ?
C42 Cl4 1.743(3) . ?
C45 C46 1.384(5) . ?
C46 C47 1.379(5) . ?
C47 C48 1.392(5) . ?
C47 C50 1.446(5) . ?
C48 C49 1.382(5) . ?
C50 N6 1.146(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 Co N2 89.57(10) . . ?
N1 Co N4 89.85(10) . . ?
N2 Co N4 169.84(10) . . ?
N1 Co N3 175.71(10) . . ?
N2 Co N3 90.15(10) . . ?
N4 Co N3 89.67(11) . . ?
N1 Co N5 94.24(9) . . ?
N2 Co N5 94.55(10) . . ?
N4 Co N5 95.62(10) . . ?
N3 Co N5 90.05(10) . . ?
C4 N1 C1 105.3(2) . . ?
C4 N1 Co 126.90(18) . . ?
C1 N1 Co 127.74(19) . . ?
C14 N3 C11 105.5(2) . . ?
C14 N3 Co 126.92(19) . . ?
C11 N3 Co 127.3(2) . . ?
C6 N2 C9 104.8(2) . . ?
C6 N2 Co 127.94(19) . . ?
C9 N2 Co 127.3(2) . . ?
C49 N5 C45 117.7(3) . . ?
C49 N5 Co 120.7(2) . . ?
C45 N5 Co 121.4(2) . . ?
C16 N4 C19 104.7(2) . . ?
C16 N4 Co 127.5(2) . . ?
C19 N4 Co 127.8(2) . . ?
N1 C1 C20 125.5(3) . . ?
N1 C1 C2 110.3(2) . . ?
C20 C1 C2 124.2(3) . . ?
C3 C2 C1 106.9(2) . . ?
C2 C3 C4 107.4(3) . . ?
N1 C4 C5 126.5(3) . . ?
N1 C4 C3 110.0(2) . . ?
C5 C4 C3 123.1(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 C21 118.4(2) . . ?
C6 C5 C21 119.4(3) . . ?
N2 C6 C5 124.9(3) . . ?
N2 C6 C7 110.8(3) . . ?
C5 C6 C7 124.3(3) . . ?
C8 C7 C6 106.8(3) . . ?
C7 C8 C9 107.6(3) . . ?
C10 C9 N2 125.5(3) . . ?
C10 C9 C8 124.4(3) . . ?
N2 C9 C8 109.9(3) . . ?
C11 C10 C9 123.4(3) . . ?
C11 C10 C27 118.9(3) . . ?
C9 C10 C27 117.7(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 110.0(3) . . ?
C10 C11 C12 124.2(3) . . ?
C13 C12 C11 107.1(3) . . ?
C12 C13 C14 106.7(3) . . ?
N3 C14 C15 126.2(3) . . ?
N3 C14 C13 110.7(3) . . ?
C15 C14 C13 123.1(3) . . ?
C14 C15 C16 122.5(3) . . ?
C14 C15 C33 118.9(3) . . ?
C16 C15 C33 118.6(3) . . ?
N4 C16 C15 125.6(3) . . ?
N4 C16 C17 110.6(3) . . ?
C15 C16 C17 123.8(3) . . ?
C18 C17 C16 107.2(3) . . ?
C17 C18 C19 107.4(3) . . ?
C20 C19 N4 125.4(3) . . ?
C20 C19 C18 124.3(3) . . ?
N4 C19 C18 110.2(3) . . ?
C19 C20 C1 123.6(3) . . ?
C19 C20 C39 119.0(3) . . ?
C1 C20 C39 117.3(3) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C5 119.9(3) . . ?
C26 C21 C5 121.9(3) . . ?
C21 C22 C23 121.5(3) . . ?
C24 C23 C22 118.7(3) . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 Cl1 119.2(3) . . ?
C25 C24 Cl1 119.3(3) . . ?
C24 C25 C26 119.5(3) . . ?
C25 C26 C21 120.6(3) . . ?
C32 C27 C28 117.9(3) . . ?
C32 C27 C10 121.6(3) . . ?
C28 C27 C10 120.5(3) . . ?
C27 C28 C29 120.8(4) . . ?
C30 C29 C28 119.5(4) . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 Cl2 119.1(3) . . ?
C31 C30 Cl2 119.5(3) . . ?
C30 C31 C32 119.0(4) . . ?
C27 C32 C31 121.5(4) . . ?
C34A C33 C38A 118.9(7) . . ?
C38 C33 C34 118.2(4) . . ?
C34A C33 C15 118.9(6) . . ?
C38A C33 C15 122.2(5) . . ?
C38 C33 C15 122.2(4) . . ?
C34 C33 C15 119.5(4) . . ?
C37 C36 C35 121.2(5) . . ?
C35A C36 C37A 121.5(7) . . ?
C37 C36 Cl3 118.6(4) . . ?
C35A C36 Cl3 118.7(6) . . ?
C35 C36 Cl3 120.2(4) . . ?
C37A C36 Cl3 119.7(5) . . ?
C35 C34 C33 120.3(6) . . ?
C36 C35 C34 119.4(6) . . ?
C36 C37 C38 120.3(6) . . ?
C33 C38 C37 120.4(6) . . ?
C33 C34A C35A 120.9(11) . . ?
C36 C35A C34A 119.2(11) . . ?
C38A C37A C36 117.5(9) . . ?
C33 C38A C37A 121.8(9) . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 C20 121.4(3) . . ?
C44 C39 C20 120.1(3) . . ?
C41 C40 C39 121.6(3) . . ?
C40 C41 C42 118.7(3) . . ?
C42 C43 C44 119.2(3) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 Cl4 119.4(3) . . ?
C41 C42 Cl4 119.3(2) . . ?
C39 C44 C43 120.7(3) . . ?
N5 C45 C46 122.8(3) . . ?
C47 C46 C45 118.8(3) . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 C50 121.5(3) . . ?
C48 C47 C50 119.6(3) . . ?
C49 C48 C47 117.8(3) . . ?
N5 C49 C48 124.0(3) . . ?
N6 C50 C47 179.1(5) . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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 1950659'
loop_
_audit_author_name
_audit_author_address
'Habib Nasri'
;University of Monastir
Tunisia
;

_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;




# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H41 Cl3 Co N6 O4'
_chemical_formula_weight         1015.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.676(4)
_cell_length_b                   13.4126(15)
_cell_length_c                   19.944(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.378(4)
_cell_angle_gamma                90
_cell_volume                     9544.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.5466
_cell_measurement_theta_max      27.5471

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             4184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_number            39202
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9176
_reflns_number_gt                7380
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0791P)²+50.8704P] 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         9176
_refine_ls_number_parameters     640
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_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 0.61039(2) 0.51095(3) 0.70824(2) 0.02439(15) Uani 1 1 d . . . . .
N5 N 0.65929(8) 0.5631(2) 0.78725(14) 0.0262(6) Uani 1 1 d . . . . .
C49 C 0.69418(11) 0.5366(3) 0.78473(19) 0.0350(8) Uani 1 1 d . . . . .
H49 H 0.697422 0.498573 0.746363 0.042 Uiso 1 1 calc R U . . .
C50 C 0.72543(11) 0.5613(3) 0.83434(19) 0.0356(8) Uani 1 1 d . . . . .
H50 H 0.749631 0.540596 0.830459 0.043 Uiso 1 1 calc R U . . .
C51 C 0.72091(10) 0.6172(3) 0.89034(18) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.68542(11) 0.6467(3) 0.89401(19) 0.0364(9) Uani 1 1 d . . . . .
H52 H 0.681503 0.685426 0.931585 0.044 Uiso 1 1 calc R U . . .
C53 C 0.65552(11) 0.6178(3) 0.84100(19) 0.0336(8) Uani 1 1 d . . . . .
H53 H 0.631031 0.638297 0.843225 0.040 Uiso 1 1 calc R U . . .
C54 C 0.75346(12) 0.6425(3) 0.9442(2) 0.0421(10) Uani 1 1 d . . . . .
N6 N 0.77944(12) 0.6623(3) 0.9857(2) 0.0611(11) Uani 1 1 d . . . . .
N1 N 0.61095(8) 0.6250(2) 0.64494(13) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.57516(8) 0.5838(2) 0.75199(13) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.60282(9) 0.3900(2) 0.76065(14) 0.0277(6) Uani 1 1 d . . . . .
N4 N 0.64191(9) 0.4332(2) 0.65809(13) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.63155(10) 0.6346(2) 0.59552(16) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.62494(10) 0.7309(3) 0.56274(17) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.636061 0.755678 0.527541 0.035 Uiso 1 1 calc R U . . .
C3 C 0.60022(10) 0.7788(3) 0.59114(17) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.590091 0.843333 0.579095 0.034 Uiso 1 1 calc R U . . .
C4 C 0.59187(10) 0.7143(2) 0.64338(16) 0.0260(7) Uani 1 1 d . . . . .
C5 C 0.56976(10) 0.7427(2) 0.68790(17) 0.0265(7) Uani 1 1 d . . . . .
C6 C 0.56375(10) 0.6822(2) 0.74101(17) 0.0262(7) Uani 1 1 d . . . . .
C7 C 0.54265(10) 0.7127(3) 0.79011(17) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.532507 0.777027 0.793946 0.035 Uiso 1 1 calc R U . . .
C8 C 0.53999(10) 0.6328(3) 0.82954(18) 0.0287(7) Uani 1 1 d . . . . .
H8 H 0.527714 0.629812 0.866541 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55946(10) 0.5525(3) 0.80456(16) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.56054(10) 0.4548(3) 0.82991(16) 0.0272(7) Uani 1 1 d . . . . .
C11 C 0.58097(11) 0.3796(3) 0.80791(17) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.58259(13) 0.2783(3) 0.8334(2) 0.0417(10) Uani 1 1 d . . . . .
H12 H 0.569581 0.252301 0.865585 0.050 Uiso 1 1 calc R U . . .
C13 C 0.60601(13) 0.2283(3) 0.8029(2) 0.0428(10) Uani 1 1 d . . . . .
H13 H 0.613080 0.160359 0.810269 0.051 Uiso 1 1 calc R U . . .
C14 C 0.61844(11) 0.2963(3) 0.75722(18) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.64272(12) 0.2701(3) 0.71642(18) 0.0338(8) Uani 1 1 d . . . . .
C16 C 0.65301(11) 0.3349(3) 0.66921(17) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.67649(13) 0.3066(3) 0.6243(2) 0.0410(10) Uani 1 1 d . . . . .
H17 H 0.687362 0.242868 0.621595 0.049 Uiso 1 1 calc R U . . .
C18 C 0.68021(13) 0.3873(3) 0.5869(2) 0.0410(10) Uani 1 1 d . . . . .
H18 H 0.694397 0.391449 0.552683 0.049 Uiso 1 1 calc R U . . .
C19 C 0.65877(11) 0.4667(3) 0.60784(17) 0.0302(8) Uani 1 1 d . . . . .
C20 C 0.65530(10) 0.5623(3) 0.57854(16) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.54991(11) 0.8414(3) 0.67618(19) 0.0322(8) Uani 1 1 d . . . . .
C22 C 0.56147(16) 0.9231(3) 0.7188(3) 0.0598(8) Uani 1 1 d . U . . .
H22 H 0.582510 0.916748 0.756638 0.072 Uiso 1 1 calc R U . . .
C23 C 0.54300(17) 1.0128(3) 0.7072(3) 0.0619(8) Uani 1 1 d . U . . .
H23 H 0.550831 1.067372 0.737439 0.074 Uiso 1 1 calc R U . . .
C24 C 0.51310(18) 1.0231(3) 0.6515(4) 0.084(2) Uani 1 1 d . . . . .
C25 C 0.49994(16) 0.9419(3) 0.6067(3) 0.0608(8) Uani 1 1 d . U . . .
H25 H 0.479167 0.948687 0.568434 0.073 Uiso 1 1 calc R U . . .
C26 C 0.51895(15) 0.8522(3) 0.6216(3) 0.0569(8) Uani 1 1 d . U . . .
H26 H 0.510406 0.795930 0.593401 0.068 Uiso 1 1 calc R U . . .
O1A O 0.4924(3) 1.1122(6) 0.6262(4) 0.0548(17) Uani 0.593(7) 1 d . . P A 1
C27A C 0.4658(3) 1.1266(6) 0.5627(5) 0.0618(19) Uani 0.593(7) 1 d . . P A 1
H27A H 0.456477 1.195315 0.560109 0.093 Uiso 0.593(7) 1 calc R U P A 1
H27B H 0.477713 1.114045 0.524333 0.093 Uiso 0.593(7) 1 calc R U P A 1
H27C H 0.444801 1.080330 0.559904 0.093 Uiso 0.593(7) 1 calc R U P A 1
O1B O 0.4988(5) 1.1185(10) 0.6579(6) 0.0548(17) Uani 0.407(7) 1 d . . P A 2
C27B C 0.5149(4) 1.1996(8) 0.6999(7) 0.0618(19) Uani 0.407(7) 1 d . . P A 2
H27D H 0.497537 1.256139 0.692186 0.093 Uiso 0.407(7) 1 calc R U P A 2
H27E H 0.520017 1.179753 0.748466 0.093 Uiso 0.407(7) 1 calc R U P A 2
H27F H 0.538437 1.219050 0.688080 0.093 Uiso 0.407(7) 1 calc R U P A 2
C28A C 0.53614(10) 0.4294(3) 0.87811(17) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
C29A C 0.5476(3) 0.3983(6) 0.9450(5) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H29A H 0.573749 0.394273 0.964301 0.036 Uiso 0.501(5) 1 calc R U P B 1
C30A C 0.5237(3) 0.3725(6) 0.9865(5) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H30A H 0.533688 0.353479 1.033023 0.036 Uiso 0.501(5) 1 calc R U P B 1
C31A C 0.48847(10) 0.3739(3) 0.96297(17) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
C32A C 0.4708(2) 0.4199(6) 0.8987(3) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H32A H 0.444591 0.431504 0.885455 0.036 Uiso 0.501(5) 1 calc R U P B 1
C33A C 0.4953(2) 0.4463(6) 0.8569(4) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H33A H 0.485153 0.476149 0.813396 0.036 Uiso 0.501(5) 1 calc R U P B 1
O2A O 0.46740(8) 0.3454(2) 1.00805(13) 0.0421(7) Uani 0.501(5) 1 d . . P B 1
C34A C 0.4241(4) 0.3639(11) 0.9855(8) 0.054(3) Uani 0.501(5) 1 d . . P B 1
H34A H 0.412220 0.340492 1.021834 0.081 Uiso 0.501(5) 1 calc R U P B 1
H34B H 0.419348 0.435327 0.977873 0.081 Uiso 0.501(5) 1 calc R U P B 1
H34C H 0.413796 0.327382 0.942799 0.081 Uiso 0.501(5) 1 calc R U P B 1
C28B C 0.53614(10) 0.4294(3) 0.87811(17) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
C29B C 0.5513(3) 0.4257(6) 0.9495(5) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H29B H 0.576889 0.441998 0.968237 0.036 Uiso 0.499(5) 1 calc R U P B 2
C30B C 0.5283(3) 0.3981(6) 0.9915(5) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H30B H 0.538200 0.394497 1.039834 0.036 Uiso 0.499(5) 1 calc R U P B 2
C31B C 0.48847(10) 0.3739(3) 0.96297(17) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
C32B C 0.4776(2) 0.3665(6) 0.8915(4) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H32B H 0.453366 0.341784 0.870611 0.036 Uiso 0.499(5) 1 calc R U P B 2
C33B C 0.5018(2) 0.3950(6) 0.8499(4) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H33B H 0.493688 0.389899 0.801199 0.036 Uiso 0.499(5) 1 calc R U P B 2
O2B O 0.46740(8) 0.3454(2) 1.00805(13) 0.0421(7) Uani 0.499(5) 1 d . . P B 2
C34B C 0.4322(4) 0.3159(11) 0.9806(8) 0.054(3) Uani 0.499(5) 1 d . . P B 2
H34D H 0.419924 0.297366 1.017591 0.081 Uiso 0.499(5) 1 calc R U P B 2
H34E H 0.418266 0.370459 0.953533 0.081 Uiso 0.499(5) 1 calc R U P B 2
H34F H 0.432557 0.258154 0.950630 0.081 Uiso 0.499(5) 1 calc R U P B 2
C35 C 0.65873(12) 0.1662(3) 0.72324(18) 0.0343(8) Uani 1 1 d . . . . .
C36 C 0.69250(15) 0.1461(3) 0.7647(3) 0.0584(9) Uani 1 1 d . U . . .
H36 H 0.707028 0.199508 0.788300 0.070 Uiso 1 1 calc R U . . .
C37 C 0.70680(15) 0.0495(3) 0.7741(3) 0.0596(9) Uani 1 1 d . U . . .
H37 H 0.730531 0.037868 0.804379 0.072 Uiso 1 1 calc R U . . .
C38 C 0.68679(12) -0.0287(3) 0.7400(2) 0.0403(9) Uani 1 1 d . . . . .
C39 C 0.65271(16) -0.0107(4) 0.7003(3) 0.0636(9) Uani 1 1 d . U . . .
H39 H 0.637946 -0.064657 0.678012 0.076 Uiso 1 1 calc R U . . .
C40 C 0.63862(16) 0.0854(3) 0.6913(3) 0.0631(9) Uani 1 1 d . U . . .
H40 H 0.614460 0.096072 0.662300 0.076 Uiso 1 1 calc R U . . .
O3A O 0.69858(11) -0.1258(2) 0.7468(2) 0.0683(10) Uani 0.8 1 d D . P C 1
C41A C 0.73204(18) -0.1513(5) 0.7905(4) 0.073(2) Uani 0.8 1 d D . P C 1
H41A H 0.735743 -0.223509 0.788597 0.110 Uiso 0.8 1 calc R U P C 1
H41B H 0.752575 -0.116779 0.776268 0.110 Uiso 0.8 1 calc R U P C 1
H41C H 0.731674 -0.131769 0.837652 0.110 Uiso 0.8 1 calc R U P C 1
O3B O 0.69858(11) -0.1258(2) 0.7468(2) 0.0683(10) Uani 0.2 1 d D . P C 2
C41B C 0.6783(6) -0.2126(12) 0.7438(16) 0.073(2) Uani 0.2 1 d D . P C 2
H41D H 0.695389 -0.269785 0.750860 0.110 Uiso 0.2 1 calc R U P C 2
H41E H 0.664071 -0.211935 0.779792 0.110 Uiso 0.2 1 calc R U P C 2
H41F H 0.660894 -0.218048 0.698506 0.110 Uiso 0.2 1 calc R U P C 2
C42 C 0.67871(10) 0.5872(3) 0.52885(17) 0.0278(7) Uani 1 1 d . . . . .
C43 C 0.71741(11) 0.5876(3) 0.5508(2) 0.0402(9) Uani 1 1 d . . . . .
H43 H 0.728480 0.570871 0.597313 0.048 Uiso 1 1 calc R U . . .
C44 C 0.74066(11) 0.6115(3) 0.5070(2) 0.0403(9) Uani 1 1 d . . . . .
H44 H 0.767115 0.610241 0.523548 0.048 Uiso 1 1 calc R U . . .
C45 C 0.72513(11) 0.6371(3) 0.4394(2) 0.0343(8) Uani 1 1 d . . . . .
C46 C 0.68644(11) 0.6366(3) 0.41616(19) 0.0341(8) Uani 1 1 d . . . . .
H46 H 0.675459 0.653853 0.369665 0.041 Uiso 1 1 calc R U . . .
C47 C 0.66361(10) 0.6112(3) 0.46007(18) 0.0309(8) Uani 1 1 d . . . . .
H47 H 0.637190 0.610176 0.442932 0.037 Uiso 1 1 calc R U . . .
O4 O 0.74488(8) 0.6627(2) 0.39167(16) 0.0464(7) Uani 1 1 d . . . . .
C48 C 0.78501(13) 0.6583(4) 0.4142(3) 0.0590(13) Uani 1 1 d . . . . .
H48A H 0.796331 0.678005 0.376269 0.088 Uiso 1 1 calc R U . . .
H48B H 0.793396 0.703871 0.453177 0.088 Uiso 1 1 calc R U . . .
H48C H 0.792680 0.590153 0.428617 0.088 Uiso 1 1 calc R U . . .
C55A C 0.86037(16) 0.5681(4) 0.0479(2) 0.0646(14) Uani 0.4 1 d . . P D 1
H55A H 0.835280 0.600101 0.043356 0.078 Uiso 0.4 1 calc R U P D 1
Cl1A Cl 0.89210(6) 0.65041(13) 0.09689(10) 0.0962(6) Uani 0.4 1 d . . P D 1
Cl2A Cl 0.86566(13) 0.5554(3) -0.03477(17) 0.0769(11) Uani 0.4 1 d . . P D 1
Cl3A Cl 0.85527(14) 0.4464(3) 0.0773(2) 0.0824(11) Uani 0.4 1 d . . P D 1
C55B C 0.86037(16) 0.5681(4) 0.0479(2) 0.0646(14) Uani 0.6 1 d D . P E 2
H55B H 0.841182 0.602401 0.011388 0.078 Uiso 0.6 1 calc R U P E 2
Cl1B Cl 0.89210(6) 0.65041(13) 0.09689(10) 0.0962(6) Uani 0.6 1 d . . P E 2
Cl2B Cl 0.84103(10) 0.5100(4) 0.10876(19) 0.1221(15) Uani 0.6 1 d D . P E 2
Cl3B Cl 0.8848(2) 0.4773(6) 0.0149(4) 0.252(4) Uani 0.6 1 d . . P E 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
Co N2 1.977(3) . ?
Co N3 1.984(3) . ?
Co N1 1.987(3) . ?
Co N4 1.990(3) . ?
Co N5 2.209(3) . ?
N5 C53 1.332(4) . ?
N5 C49 1.340(5) . ?
C49 C50 1.370(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 C54 1.449(5) . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 N6 1.139(5) . ?
N1 C1 1.380(4) . ?
N1 C4 1.383(4) . ?
N2 C9 1.373(4) . ?
N2 C6 1.387(4) . ?
N3 C11 1.378(5) . ?
N3 C14 1.389(4) . ?
N4 C19 1.369(4) . ?
N4 C16 1.383(4) . ?
C1 C20 1.396(5) . ?
C1 C2 1.442(5) . ?
C2 C3 1.339(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.391(5) . ?
C5 C21 1.502(5) . ?
C6 C7 1.441(5) . ?
C7 C8 1.346(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C10 C11 1.386(5) . ?
C10 C28B 1.496(5) . ?
C10 C28A 1.496(5) . ?
C11 C12 1.447(5) . ?
C12 C13 1.341(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C15 C16 1.396(5) . ?
C15 C35 1.507(5) . ?
C16 C17 1.430(5) . ?
C17 C18 1.340(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.442(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(5) . ?
C20 C42 1.491(5) . ?
C21 C26 1.386(7) . ?
C21 C22 1.392(6) . ?
C22 C23 1.373(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 O1B 1.400(14) . ?
C24 C25 1.420(9) . ?
C24 O1A 1.444(10) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1A C27A 1.422(12) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
O1B C27B 1.417(17) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A C29A 1.368(10) . ?
C28A C33A 1.478(8) . ?
C29A C30A 1.382(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.268(10) . ?
C30A H30A 0.9500 . ?
C31A O2A 1.369(4) . ?
C31A C32A 1.434(8) . ?
C32A C33A 1.403(10) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
O2A C34A 1.565(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C28B C33B 1.338(8) . ?
C28B C29B 1.406(10) . ?
C29B C30B 1.369(13) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.477(10) . ?
C30B H30B 0.9500 . ?
C31B O2B 1.369(4) . ?
C31B C32B 1.392(8) . ?
C32B C33B 1.400(10) . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
O2B C34B 1.341(15) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.348(6) . ?
C35 C40 1.381(6) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.337(7) . ?
C38 O3B 1.369(5) . ?
C38 O3A 1.369(5) . ?
C39 C40 1.385(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O3A C41A 1.373(6) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
O3B C41B 1.376(8) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 C43 1.385(5) . ?
C42 C47 1.393(5) . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 O4 1.367(5) . ?
C45 C46 1.387(6) . ?
C46 C47 1.387(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
O4 C48 1.437(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55A Cl2A 1.713(5) . ?
C55A Cl1A 1.732(6) . ?
C55A Cl3A 1.759(6) . ?
C55A H55A 1.0000 . ?
C55B Cl2B 1.727(4) . ?
C55B Cl3B 1.731(7) . ?
C55B Cl1B 1.732(6) . ?
C55B H55B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co N3 89.21(12) . . ?
N2 Co N1 90.21(12) . . ?
N3 Co N1 171.05(12) . . ?
N2 Co N4 174.92(12) . . ?
N3 Co N4 90.28(12) . . ?
N1 Co N4 89.51(12) . . ?
N2 Co N5 91.96(11) . . ?
N3 Co N5 94.17(11) . . ?
N1 Co N5 94.77(11) . . ?
N4 Co N5 93.11(11) . . ?
C53 N5 C49 117.0(3) . . ?
C53 N5 Co 122.0(2) . . ?
C49 N5 Co 120.9(2) . . ?
N5 C49 C50 123.7(3) . . ?
N5 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
C49 C50 C51 118.4(4) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 C54 121.3(3) . . ?
C50 C51 C54 119.5(4) . . ?
C51 C52 C53 117.9(3) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
N5 C53 C52 123.7(4) . . ?
N5 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
N6 C54 C51 178.7(5) . . ?
C1 N1 C4 105.2(3) . . ?
C1 N1 Co 127.8(2) . . ?
C4 N1 Co 127.0(2) . . ?
C9 N2 C6 104.3(3) . . ?
C9 N2 Co 128.2(2) . . ?
C6 N2 Co 127.2(2) . . ?
C11 N3 C14 104.7(3) . . ?
C11 N3 Co 128.1(2) . . ?
C14 N3 Co 127.2(2) . . ?
C19 N4 C16 105.3(3) . . ?
C19 N4 Co 127.6(2) . . ?
C16 N4 Co 127.1(2) . . ?
N1 C1 C20 125.8(3) . . ?
N1 C1 C2 110.2(3) . . ?
C20 C1 C2 124.1(3) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.2(3) . . ?
N1 C4 C3 110.2(3) . . ?
C5 C4 C3 123.4(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 C21 118.5(3) . . ?
C6 C5 C21 118.4(3) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 110.6(3) . . ?
C5 C6 C7 123.8(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C10 125.4(3) . . ?
N2 C9 C8 111.4(3) . . ?
C10 C9 C8 123.2(3) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 C28B 119.0(3) . . ?
C9 C10 C28B 118.3(3) . . ?
C11 C10 C28A 119.0(3) . . ?
C9 C10 C28A 118.3(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 110.6(3) . . ?
C10 C11 C12 123.5(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C15 C14 N3 126.0(3) . . ?
C15 C14 C13 123.7(3) . . ?
N3 C14 C13 110.3(3) . . ?
C14 C15 C16 123.4(3) . . ?
C14 C15 C35 118.2(3) . . ?
C16 C15 C35 118.5(3) . . ?
N4 C16 C15 125.9(3) . . ?
N4 C16 C17 110.5(3) . . ?
C15 C16 C17 123.5(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 107.6(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 126.3(3) . . ?
N4 C19 C18 109.9(3) . . ?
C20 C19 C18 123.9(3) . . ?
C1 C20 C19 122.4(3) . . ?
C1 C20 C42 119.5(3) . . ?
C19 C20 C42 118.1(3) . . ?
C26 C21 C22 118.4(4) . . ?
C26 C21 C5 119.5(3) . . ?
C22 C21 C5 122.0(4) . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 O1B 105.3(8) . . ?
C23 C24 C25 121.5(5) . . ?
O1B C24 C25 132.7(8) . . ?
C23 C24 O1A 128.5(6) . . ?
C25 C24 O1A 109.9(7) . . ?
C26 C25 C24 116.7(5) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C21 C26 C25 122.5(5) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C27A O1A C24 128.4(7) . . ?
O1A C27A H27A 109.5 . . ?
O1A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O1A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24 O1B C27B 129.9(12) . . ?
O1B C27B H27D 109.5 . . ?
O1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29A C28A C33A 112.8(6) . . ?
C29A C28A C10 127.1(5) . . ?
C33A C28A C10 119.9(4) . . ?
C28A C29A C30A 124.6(8) . . ?
C28A C29A H29A 117.7 . . ?
C30A C29A H29A 117.7 . . ?
C31A C30A C29A 120.5(8) . . ?
C31A C30A H30A 119.8 . . ?
C29A C30A H30A 119.8 . . ?
C30A C31A O2A 115.7(5) . . ?
C30A C31A C32A 123.2(6) . . ?
O2A C31A C32A 120.0(4) . . ?
C33A C32A C31A 114.9(6) . . ?
C33A C32A H32A 122.5 . . ?
C31A C32A H32A 122.5 . . ?
C32A C33A C28A 122.4(6) . . ?
C32A C33A H33A 118.8 . . ?
C28A C33A H33A 118.8 . . ?
C31A O2A C34A 117.1(6) . . ?
O2A C34A H34A 109.5 . . ?
O2A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O2A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C28B C29B 121.9(5) . . ?
C33B C28B C10 117.0(4) . . ?
C29B C28B C10 120.2(5) . . ?
C30B C29B C28B 118.2(7) . . ?
C30B C29B H29B 120.9 . . ?
C28B C29B H29B 120.9 . . ?
C29B C30B C31B 121.3(7) . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B H30B 119.3 . . ?
O2B C31B C32B 125.5(4) . . ?
O2B C31B C30B 117.9(5) . . ?
C32B C31B C30B 115.7(5) . . ?
C31B C32B C33B 121.1(6) . . ?
C31B C32B H32B 119.4 . . ?
C33B C32B H32B 119.4 . . ?
C28B C33B C32B 120.6(6) . . ?
C28B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C34B O2B C31B 116.9(7) . . ?
O2B C34B H34D 109.5 . . ?
O2B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O2B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 116.3(4) . . ?
C36 C35 C15 121.6(4) . . ?
C40 C35 C15 121.9(4) . . ?
C35 C36 C37 122.1(4) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 O3B 117.5(4) . . ?
C37 C38 O3B 124.0(4) . . ?
C39 C38 O3A 117.5(4) . . ?
C37 C38 O3A 124.0(4) . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 121.8(5) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C38 O3A C41A 121.0(5) . . ?
O3A C41A H41A 109.5 . . ?
O3A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
O3A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38 O3B C41B 130.2(12) . . ?
O3B C41B H41D 109.5 . . ?
O3B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
O3B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43 C42 C47 117.0(3) . . ?
C43 C42 C20 119.8(3) . . ?
C47 C42 C20 123.2(3) . . ?
C42 C43 C44 122.3(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
O4 C45 C44 125.3(4) . . ?
O4 C45 C46 115.8(4) . . ?
C44 C45 C46 119.0(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C45 O4 C48 116.2(4) . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl2A C55A Cl1A 113.3(3) . . ?
Cl2A C55A Cl3A 105.8(4) . . ?
Cl1A C55A Cl3A 120.9(3) . . ?
Cl2A C55A H55A 105.2 . . ?
Cl1A C55A H55A 105.2 . . ?
Cl3A C55A H55A 105.2 . . ?
Cl2B C55B Cl3B 106.4(5) . . ?
Cl2B C55B Cl1B 102.9(3) . . ?
Cl3B C55B Cl1B 108.9(4) . . ?
Cl2B C55B H55B 112.7 . . ?
Cl3B C55B H55B 112.7 . . ?
Cl1B C55B H55B 112.7 . . ?

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
C53 N5 C49 C50 1.1(5) . . . . ?
Co N5 C49 C50 -175.8(3) . . . . ?
N5 C49 C50 C51 -0.3(6) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C49 C50 C51 C54 178.7(4) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C54 C51 C52 C53 -178.7(4) . . . . ?
C49 N5 C53 C52 -1.1(6) . . . . ?
Co N5 C53 C52 175.7(3) . . . . ?
C51 C52 C53 N5 0.3(6) . . . . ?
C4 N1 C1 C20 -179.9(3) . . . . ?
Co N1 C1 C20 2.8(5) . . . . ?
C4 N1 C1 C2 -0.3(4) . . . . ?
Co N1 C1 C2 -177.6(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C20 C1 C2 C3 178.8(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 N1 C4 C5 -174.6(3) . . . . ?
Co N1 C4 C5 2.8(5) . . . . ?
C1 N1 C4 C3 1.3(4) . . . . ?
Co N1 C4 C3 178.6(2) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 174.1(3) . . . . ?
N1 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C6 -175.8(3) . . . . ?
N1 C4 C5 C21 -177.5(3) . . . . ?
C3 C4 C5 C21 7.2(5) . . . . ?
C9 N2 C6 C5 -173.4(3) . . . . ?
Co N2 C6 C5 12.4(5) . . . . ?
C9 N2 C6 C7 3.3(4) . . . . ?
Co N2 C6 C7 -170.9(2) . . . . ?
C4 C5 C6 N2 -7.4(5) . . . . ?
C21 C5 C6 N2 169.6(3) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
C21 C5 C6 C7 -6.6(5) . . . . ?
N2 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 174.7(3) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 N2 C9 C10 174.3(3) . . . . ?
Co N2 C9 C10 -11.6(5) . . . . ?
C6 N2 C9 C8 -3.4(4) . . . . ?
Co N2 C9 C8 170.7(2) . . . . ?
C7 C8 C9 N2 2.3(4) . . . . ?
C7 C8 C9 C10 -175.5(3) . . . . ?
N2 C9 C10 C11 6.0(5) . . . . ?
C8 C9 C10 C11 -176.6(3) . . . . ?
N2 C9 C10 C28B -168.8(3) . . . . ?
C8 C9 C10 C28B 8.6(5) . . . . ?
N2 C9 C10 C28A -168.8(3) . . . . ?
C8 C9 C10 C28A 8.6(5) . . . . ?
C14 N3 C11 C10 178.1(3) . . . . ?
Co N3 C11 C10 -2.2(5) . . . . ?
C14 N3 C11 C12 -0.8(4) . . . . ?
Co N3 C11 C12 178.9(3) . . . . ?
C9 C10 C11 N3 1.1(6) . . . . ?
C28B C10 C11 N3 175.9(3) . . . . ?
C28A C10 C11 N3 175.9(3) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C28B C10 C11 C12 -5.4(5) . . . . ?
C28A C10 C11 C12 -5.4(5) . . . . ?
N3 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 N3 C14 C15 -179.8(4) . . . . ?
Co N3 C14 C15 0.6(6) . . . . ?
C11 N3 C14 C13 -0.1(4) . . . . ?
Co N3 C14 C13 -179.8(3) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C12 C13 C14 N3 1.0(5) . . . . ?
N3 C14 C15 C16 -4.2(6) . . . . ?
C13 C14 C15 C16 176.2(4) . . . . ?
N3 C14 C15 C35 176.1(3) . . . . ?
C13 C14 C15 C35 -3.6(6) . . . . ?
C19 N4 C16 C15 179.9(4) . . . . ?
Co N4 C16 C15 2.8(5) . . . . ?
C19 N4 C16 C17 -1.1(4) . . . . ?
Co N4 C16 C17 -178.1(3) . . . . ?
C14 C15 C16 N4 2.4(6) . . . . ?
C35 C15 C16 N4 -177.8(3) . . . . ?
C14 C15 C16 C17 -176.5(4) . . . . ?
C35 C15 C16 C17 3.3(6) . . . . ?
N4 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C18 180.0(4) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 N4 C19 C20 178.9(3) . . . . ?
Co N4 C19 C20 -4.0(5) . . . . ?
C16 N4 C19 C18 0.8(4) . . . . ?
Co N4 C19 C18 177.9(3) . . . . ?
C17 C18 C19 N4 -0.3(5) . . . . ?
C17 C18 C19 C20 -178.4(4) . . . . ?
N1 C1 C20 C19 4.6(5) . . . . ?
C2 C1 C20 C19 -174.9(3) . . . . ?
N1 C1 C20 C42 -173.9(3) . . . . ?
C2 C1 C20 C42 6.6(5) . . . . ?
N4 C19 C20 C1 -4.0(6) . . . . ?
C18 C19 C20 C1 173.9(4) . . . . ?
N4 C19 C20 C42 174.5(3) . . . . ?
C18 C19 C20 C42 -7.6(5) . . . . ?
C4 C5 C21 C26 73.7(5) . . . . ?
C6 C5 C21 C26 -103.4(4) . . . . ?
C4 C5 C21 C22 -106.7(4) . . . . ?
C6 C5 C21 C22 76.1(5) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C5 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 O1B 174.9(8) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C22 C23 C24 O1A -173.2(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
O1B C24 C25 C26 -171.0(10) . . . . ?
O1A C24 C25 C26 175.6(6) . . . . ?
C22 C21 C26 C25 2.3(7) . . . . ?
C5 C21 C26 C25 -178.2(4) . . . . ?
C24 C25 C26 C21 -1.7(8) . . . . ?
C23 C24 O1A C27A 168.5(9) . . . . ?
C25 C24 O1A C27A -7.3(13) . . . . ?
C23 C24 O1B C27B 14.7(19) . . . . ?
C25 C24 O1B C27B -173.8(12) . . . . ?
C11 C10 C28A C29A 67.2(6) . . . . ?
C9 C10 C28A C29A -117.8(6) . . . . ?
C11 C10 C28A C33A -118.9(5) . . . . ?
C9 C10 C28A C33A 56.2(6) . . . . ?
C33A C28A C29A C30A 8.1(10) . . . . ?
C10 C28A C29A C30A -177.6(6) . . . . ?
C28A C29A C30A C31A 1.9(12) . . . . ?
C29A C30A C31A O2A 178.9(6) . . . . ?
C29A C30A C31A C32A -12.8(11) . . . . ?
C30A C31A C32A C33A 11.9(10) . . . . ?
O2A C31A C32A C33A 179.7(5) . . . . ?
C31A C32A C33A C28A -0.9(11) . . . . ?
C29A C28A C33A C32A -8.1(10) . . . . ?
C10 C28A C33A C32A 177.2(6) . . . . ?
C30A C31A O2A C34A 169.5(8) . . . . ?
C32A C31A O2A C34A 0.8(9) . . . . ?
C11 C10 C28B C33B -84.3(6) . . . . ?
C9 C10 C28B C33B 90.7(6) . . . . ?
C11 C10 C28B C29B 85.1(6) . . . . ?
C9 C10 C28B C29B -99.9(5) . . . . ?
C33B C28B C29B C30B -8.5(10) . . . . ?
C10 C28B C29B C30B -177.3(6) . . . . ?
C28B C29B C30B C31B -0.8(11) . . . . ?
C29B C30B C31B O2B 179.0(6) . . . . ?
C29B C30B C31B C32B 9.2(10) . . . . ?
O2B C31B C32B C33B -178.0(6) . . . . ?
C30B C31B C32B C33B -9.1(10) . . . . ?
C29B C28B C33B C32B 8.8(11) . . . . ?
C10 C28B C33B C32B 178.0(6) . . . . ?
C31B C32B C33B C28B 0.5(12) . . . . ?
C32B C31B O2B C34B -6.0(9) . . . . ?
C30B C31B O2B C34B -174.7(8) . . . . ?
C14 C15 C35 C36 -95.2(5) . . . . ?
C16 C15 C35 C36 85.0(5) . . . . ?
C14 C15 C35 C40 80.2(5) . . . . ?
C16 C15 C35 C40 -99.6(5) . . . . ?
C40 C35 C36 C37 1.1(8) . . . . ?
C15 C35 C36 C37 176.7(5) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C36 C37 C38 C39 -3.2(8) . . . . ?
C36 C37 C38 O3B -179.3(5) . . . . ?
C36 C37 C38 O3A -179.3(5) . . . . ?
C37 C38 C39 C40 3.0(8) . . . . ?
O3B C38 C39 C40 179.4(5) . . . . ?
O3A C38 C39 C40 179.4(5) . . . . ?
C36 C35 C40 C39 -1.2(8) . . . . ?
C15 C35 C40 C39 -176.8(5) . . . . ?
C38 C39 C40 C35 -0.9(9) . . . . ?
C39 C38 O3A C41A -175.3(5) . . . . ?
C37 C38 O3A C41A 0.8(7) . . . . ?
C39 C38 O3B C41B -28.9(18) . . . . ?
C37 C38 O3B C41B 147.2(17) . . . . ?
C1 C20 C42 C43 115.7(4) . . . . ?
C19 C20 C42 C43 -62.8(5) . . . . ?
C1 C20 C42 C47 -64.0(5) . . . . ?
C19 C20 C42 C47 117.5(4) . . . . ?
C47 C42 C43 C44 0.6(6) . . . . ?
C20 C42 C43 C44 -179.1(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 O4 179.5(4) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
O4 C45 C46 C47 179.6(3) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?
C43 C42 C47 C46 -1.5(5) . . . . ?
C20 C42 C47 C46 178.2(3) . . . . ?
C44 C45 O4 C48 2.5(6) . . . . ?
C46 C45 O4 C48 -176.8(4) . . . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.089

