# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2183565'
loop_
_audit_author_name
_audit_author_address
'R J Butcher  Saravanan R'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34 Co N2 O4 Se4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H38 Cl4 Co N2 O4 Se4'
_chemical_formula_weight         1271.41

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   34.256(15)
_cell_length_b                   9.700(3)
_cell_length_c                   15.386(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5113(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.75

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    3.439
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136333
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         29.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6996
_reflns_number_gt                6358
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+101.8967P] 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         6996
_refine_ls_number_parameters     306
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.293
_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
Se1 Se 0.46679(2) 0.50809(9) 0.09313(5) 0.02291(19) Uani 1 1 d . . . . .
Se2 Se 0.39363(2) 0.31408(9) 0.39578(5) 0.0244(2) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.52861(14) 0.250000 0.0174(3) Uani 1 2 d S T P . .
O1 O 0.45452(15) 0.4099(6) 0.2845(3) 0.0205(10) Uani 1 1 d . . . . .
N1 N 0.53296(19) 0.7017(7) 0.2042(4) 0.0215(12) Uani 1 1 d . . . . .
C24 C 0.5180(2) 0.8271(8) 0.2251(5) 0.0201(14) Uani 1 1 d . . . . .
C23 C 0.5349(2) 0.9533(8) 0.2003(5) 0.0247(15) Uani 1 1 d . . . . .
Cl2S Cl 0.2619(7) 0.468(2) 0.2486(11) 0.147(4) Uani 0.5 1 d D U P A 1
C12 C 0.4249(2) 0.3813(7) 0.2342(5) 0.0182(13) Uani 1 1 d . . . . .
O2 O 0.3244(2) 0.2793(10) -0.0033(5) 0.052(2) Uani 1 1 d . . . . .
Cl1S Cl 0.3222(6) 0.6682(19) 0.2564(13) 0.147(4) Uani 0.5 1 d D U P A 1
C22 C 0.5698(3) 0.9444(10) 0.1498(6) 0.0313(18) Uani 1 1 d . . . . .
H22 H 0.582504 1.026171 0.131020 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5165(3) 1.0805(9) 0.2253(6) 0.0305(18) Uani 1 1 d . . . . .
H25 H 0.527498 1.165704 0.207193 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3899(2) 0.3229(9) 0.2703(5) 0.0237(15) Uani 1 1 d . . . . .
C2 C 0.4675(3) 0.7958(9) 0.0529(5) 0.0298(17) Uani 1 1 d . . . . .
H2 H 0.492387 0.775022 0.029101 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4236(2) 0.4087(8) 0.1426(5) 0.0201(14) Uani 1 1 d . . . . .
C10 C 0.3589(2) 0.2840(9) 0.2209(5) 0.0250(16) Uani 1 1 d . . . . .
H10 H 0.336648 0.243004 0.247364 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5849(2) 0.8187(10) 0.1286(6) 0.0301(18) Uani 1 1 d . . . . .
H21 H 0.608156 0.812397 0.095032 0.036 Uiso 1 1 calc R U . . .
C1 C 0.4439(2) 0.6918(8) 0.0894(5) 0.0225(15) Uani 1 1 d . . . . .
C8 C 0.3921(2) 0.3706(8) 0.0913(5) 0.0243(15) Uani 1 1 d . . . . .
H8 H 0.392478 0.388789 0.030601 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5659(2) 0.6997(9) 0.1567(5) 0.0242(15) Uani 1 1 d . . . . .
H20 H 0.576821 0.612839 0.141570 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4532(3) 0.9298(11) 0.0529(6) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.468768 1.001317 0.028808 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4168(3) 0.9622(10) 0.0870(6) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.407827 1.054848 0.086996 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3939(3) 0.8580(10) 0.1209(6) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.368742 0.879091 0.143174 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3427(2) 0.2451(10) 0.4261(5) 0.0273(17) Uani 1 1 d . . . . .
C9 C 0.3598(2) 0.3051(10) 0.1291(5) 0.0273(17) Uani 1 1 d . . . . .
C6 C 0.4073(2) 0.7226(9) 0.1227(5) 0.0282(17) Uani 1 1 d . . . . .
H6 H 0.391515 0.651644 0.146702 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3318(3) 0.1090(10) 0.4095(7) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.348472 0.051783 0.375975 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3264(3) 0.2650(12) 0.0757(6) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.304632 0.224810 0.104380 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3184(3) 0.3292(13) 0.4759(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.325296 0.422179 0.487956 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2969(3) 0.0556(13) 0.4412(8) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.289731 -0.036973 0.428662 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2727(3) 0.1378(16) 0.4909(9) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.248855 0.102055 0.513113 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2833(3) 0.2722(17) 0.5079(10) 0.070(4) Uani 1 1 d . . . . .
H16 H 0.266566 0.328019 0.542252 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2987(11) 0.567(5) 0.308(2) 0.117(7) Uani 0.5 1 d D U P A 1
H26A H 0.285402 0.618235 0.355148 0.141 Uiso 0.5 1 calc R U P A 1
H26B H 0.316977 0.501461 0.335636 0.141 Uiso 0.5 1 calc R U P A 1
Cl1T Cl 0.3171(6) 0.7383(19) 0.2600(13) 0.147(4) Uani 0.5 1 d D U P B 2
C26A C 0.2866(11) 0.647(5) 0.301(2) 0.117(7) Uani 0.5 1 d D U P B 2
H26C H 0.266414 0.707361 0.327231 0.141 Uiso 0.5 1 calc R U P B 2
H26D H 0.299095 0.595383 0.348898 0.141 Uiso 0.5 1 calc R U P B 2
Cl2T Cl 0.2622(7) 0.524(2) 0.2290(11) 0.147(4) Uani 0.5 1 d D U P B 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
Se1 C7 1.924(7) . ?
Se1 C1 1.947(8) . ?
Se1 Co1 2.6757(10) . ?
Se2 C14 1.927(8) . ?
Se2 C11 1.936(7) . ?
Co1 O1 2.009(5) . ?
Co1 O1 2.009(5) 3_655 ?
Co1 N1 2.143(7) . ?
Co1 N1 2.143(7) 3_655 ?
O1 C12 1.305(9) . ?
N1 C20 1.346(10) . ?
N1 C24 1.358(10) . ?
C24 C23 1.408(10) . ?
C24 C24 1.452(15) 3_655 ?
C23 C22 1.427(12) . ?
C23 C25 1.439(12) . ?
Cl2S C26 1.83(3) . ?
C12 C7 1.435(10) . ?
C12 C11 1.439(10) . ?
O2 C13 1.226(12) . ?
Cl1S C26 1.50(3) . ?
C22 C21 1.365(13) . ?
C22 H22 0.9500 . ?
C25 C25 1.361(18) 3_655 ?
C25 H25 0.9500 . ?
C11 C10 1.361(11) . ?
C2 C3 1.389(14) . ?
C2 C1 1.409(11) . ?
C2 H2 0.9500 . ?
C7 C8 1.385(10) . ?
C10 C9 1.428(11) . ?
C10 H10 0.9500 . ?
C21 C20 1.394(11) . ?
C21 H21 0.9500 . ?
C1 C6 1.388(11) . ?
C8 C9 1.404(11) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C3 C4 1.388(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(13) . ?
C5 H5 0.9500 . ?
C14 C15 1.395(13) . ?
C14 C19 1.395(13) . ?
C9 C13 1.461(11) . ?
C6 H6 0.9500 . ?
C19 C18 1.390(13) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.412(16) . ?
C15 H15 0.9500 . ?
C18 C17 1.382(17) . ?
C18 H18 0.9500 . ?
C17 C16 1.38(2) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cl1T C26A 1.50(3) . ?
C26A Cl2T 1.84(3) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

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
C7 Se1 C1 99.3(3) . . ?
C7 Se1 Co1 90.5(2) . . ?
C1 Se1 Co1 97.4(2) . . ?
C14 Se2 C11 101.3(3) . . ?
O1 Co1 O1 110.0(3) . 3_655 ?
O1 Co1 N1 160.9(2) . . ?
O1 Co1 N1 87.3(2) 3_655 . ?
O1 Co1 N1 87.3(2) . 3_655 ?
O1 Co1 N1 160.9(2) 3_655 3_655 ?
N1 Co1 N1 76.8(3) . 3_655 ?
O1 Co1 Se1 82.31(15) . . ?
O1 Co1 Se1 92.78(15) 3_655 . ?
N1 Co1 Se1 89.17(17) . . ?
N1 Co1 Se1 97.53(17) 3_655 . ?
O1 Co1 Se1 92.78(15) . 3_655 ?
O1 Co1 Se1 82.31(15) 3_655 3_655 ?
N1 Co1 Se1 97.53(17) . 3_655 ?
N1 Co1 Se1 89.17(17) 3_655 3_655 ?
Se1 Co1 Se1 171.47(7) . 3_655 ?
C12 O1 Co1 124.5(5) . . ?
C20 N1 C24 117.3(7) . . ?
C20 N1 Co1 127.5(6) . . ?
C24 N1 Co1 115.1(5) . . ?
N1 C24 C23 124.0(7) . . ?
N1 C24 C24 116.5(4) . 3_655 ?
C23 C24 C24 119.5(5) . 3_655 ?
C24 C23 C22 116.1(8) . . ?
C24 C23 C25 119.5(7) . . ?
C22 C23 C25 124.4(8) . . ?
O1 C12 C7 124.7(7) . . ?
O1 C12 C11 120.1(6) . . ?
C7 C12 C11 115.2(6) . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C25 C25 C23 120.9(5) 3_655 . ?
C25 C25 H25 119.5 3_655 . ?
C23 C25 H25 119.5 . . ?
C10 C11 C12 123.0(7) . . ?
C10 C11 Se2 126.6(6) . . ?
C12 C11 Se2 110.3(5) . . ?
C3 C2 C1 118.0(9) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C8 C7 C12 122.4(7) . . ?
C8 C7 Se1 120.4(6) . . ?
C12 C7 Se1 117.1(5) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C22 C21 C20 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C6 C1 C2 120.7(8) . . ?
C6 C1 Se1 123.3(6) . . ?
C2 C1 Se1 116.0(6) . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C20 C21 123.2(8) . . ?
N1 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C2 C3 C4 121.9(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C15 C14 C19 119.6(9) . . ?
C15 C14 Se2 118.0(7) . . ?
C19 C14 Se2 121.8(6) . . ?
C8 C9 C10 119.6(7) . . ?
C8 C9 C13 120.4(7) . . ?
C10 C9 C13 120.0(8) . . ?
C1 C6 C5 119.6(9) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C18 C19 C14 121.3(10) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
O2 C13 C9 124.8(9) . . ?
O2 C13 H13 117.6 . . ?
C9 C13 H13 117.6 . . ?
C14 C15 C16 118.0(11) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C18 C19 119.6(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C17 C16 119.5(10) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C16 C15 122.0(11) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
Cl1S C26 Cl2S 117(2) . . ?
Cl1S C26 H26A 108.1 . . ?
Cl2S C26 H26A 108.1 . . ?
Cl1S C26 H26B 108.1 . . ?
Cl2S C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
Cl1T C26A Cl2T 116(2) . . ?
Cl1T C26A H26C 108.2 . . ?
Cl2T C26A H26C 108.2 . . ?
Cl1T C26A H26D 108.2 . . ?
Cl2T C26A H26D 108.2 . . ?
H26C C26A H26D 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N1 C24 C23 -0.1(11) . . . . ?
Co1 N1 C24 C23 -179.2(6) . . . . ?
C20 N1 C24 C24 178.9(8) . . . 3_655 ?
Co1 N1 C24 C24 -0.2(10) . . . 3_655 ?
N1 C24 C23 C22 0.3(11) . . . . ?
C24 C24 C23 C22 -178.7(8) 3_655 . . . ?
N1 C24 C23 C25 179.5(7) . . . . ?
C24 C24 C23 C25 0.6(12) 3_655 . . . ?
Co1 O1 C12 C7 11.9(10) . . . . ?
Co1 O1 C12 C11 -165.6(5) . . . . ?
C24 C23 C22 C21 -0.2(12) . . . . ?
C25 C23 C22 C21 -179.4(8) . . . . ?
C24 C23 C25 C25 1.8(15) . . . 3_655 ?
C22 C23 C25 C25 -179.0(10) . . . 3_655 ?
O1 C12 C11 C10 -176.4(8) . . . . ?
C7 C12 C11 C10 5.9(11) . . . . ?
O1 C12 C11 Se2 5.1(9) . . . . ?
C7 C12 C11 Se2 -172.6(5) . . . . ?
O1 C12 C7 C8 177.0(7) . . . . ?
C11 C12 C7 C8 -5.4(11) . . . . ?
O1 C12 C7 Se1 -5.3(10) . . . . ?
C11 C12 C7 Se1 172.3(5) . . . . ?
C12 C11 C10 C9 -2.1(13) . . . . ?
Se2 C11 C10 C9 176.1(7) . . . . ?
C23 C22 C21 C20 0.0(13) . . . . ?
C3 C2 C1 C6 1.1(12) . . . . ?
C3 C2 C1 Se1 -176.8(6) . . . . ?
C12 C7 C8 C9 1.3(12) . . . . ?
Se1 C7 C8 C9 -176.4(6) . . . . ?
C24 N1 C20 C21 -0.1(11) . . . . ?
Co1 N1 C20 C21 178.8(6) . . . . ?
C22 C21 C20 N1 0.1(13) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C2 C3 C4 C5 -0.9(14) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C7 C8 C9 C10 2.8(13) . . . . ?
C7 C8 C9 C13 179.7(9) . . . . ?
C11 C10 C9 C8 -2.4(13) . . . . ?
C11 C10 C9 C13 -179.3(9) . . . . ?
C2 C1 C6 C5 -0.6(12) . . . . ?
Se1 C1 C6 C5 177.1(7) . . . . ?
C4 C5 C6 C1 -0.6(14) . . . . ?
C15 C14 C19 C18 0.6(15) . . . . ?
Se2 C14 C19 C18 171.9(8) . . . . ?
C8 C9 C13 O2 2.9(17) . . . . ?
C10 C9 C13 O2 179.8(11) . . . . ?
C19 C14 C15 C16 0.0(16) . . . . ?
Se2 C14 C15 C16 -171.7(10) . . . . ?
C14 C19 C18 C17 -0.8(17) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C18 C17 C16 C15 0(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 Se2 0.95 3.12 4.069(9) 174.3 3_655 yes
C20 H20 O1 0.95 2.51 3.035(10) 114.6 3_655 yes
C6 H6 Cl1S^a 0.95 2.92 3.61(2) 130.4 . yes

_refine_diff_density_max         1.548
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.204



####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2183561'
loop_
_audit_author_name
_audit_author_address
'R J Butcher  Saravanan R'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_3d                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was the best that was available. However, even 
though it was collected at low temperature the data was weak and did not 
diffract to high angles. A high resolution cutoff was applied to a 
d = 0.833 but the Rint vlaues are still high.
;
_vrf_PLAT020_3d                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.301 Report
RESPONSE: The crystal was the best that was available. However, even 
though it was collected at low temperature the data was weak and did not 
diffract to high angles. A high resolution cutoff was applied to a 
d = 0.833 but the Rint vlaues are still high.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H33 Co N3 O6 Se4'
_chemical_formula_sum            'C50 H33 Co N3 O6 Se4'
_chemical_formula_weight         1146.56

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.8263(16)
_cell_length_b                   20.483(2)
_cell_length_c                   21.107(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.127(6)
_cell_angle_gamma                90
_cell_volume                     5353.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4904
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.41

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    3.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9676
_diffrn_reflns_av_unetI/netI     0.2663
_diffrn_reflns_av_R_equivalents  0.3013
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9676
_reflns_number_gt                4358
_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.

 Structure factors included contributions from the .fab file.

 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9676
_refine_ls_number_parameters     709
_refine_ls_number_restraints     1030
_refine_ls_R_factor_all          0.2070
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.2812
_refine_ls_wR_factor_gt          0.2373
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73409(15) 0.46622(8) 0.46154(8) 0.0305(5) Uani 1 1 d . . . . .
Se1 Se 0.54977(12) 0.41074(6) 0.47345(7) 0.0394(4) Uani 1 1 d . . . . .
Se2 Se 0.90098(12) 0.47869(6) 0.40900(6) 0.0351(4) Uani 1 1 d . . . . .
Se3 Se 0.88832(14) 0.27238(7) 0.41363(7) 0.0478(5) Uani 1 1 d . . . . .
Se4 Se 0.47791(12) 0.42068(7) 0.26351(7) 0.0401(4) Uani 1 1 d . . . . .
O1 O 0.7760(7) 0.3720(4) 0.4648(4) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.6529(7) 0.4701(4) 0.3683(4) 0.033(2) Uani 1 1 d . . . . .
O3 O 0.4922(11) 0.1430(6) 0.3057(7) 0.090(4) Uani 1 1 d . . . . .
O4 O 0.7797(10) 0.3249(6) 0.1306(6) 0.077(4) Uani 1 1 d . . . . .
N1 N 0.8022(7) 0.4736(6) 0.5633(6) 0.032(2) Uani 0.830(6) 1 d D U P A 1
N2 N 0.7178(11) 0.5662(6) 0.4786(6) 0.031(2) Uani 0.830(6) 1 d D U P A 1
C1 C 0.8443(11) 0.4286(8) 0.6064(7) 0.038(3) Uani 0.830(6) 1 d D U P A 1
H1A H 0.853088 0.386157 0.590425 0.045 Uiso 0.830(6) 1 calc R U P A 1
C2 C 0.8768(14) 0.4382(9) 0.6731(8) 0.047(3) Uani 0.830(6) 1 d D U P A 1
H2A H 0.901983 0.402700 0.702024 0.057 Uiso 0.830(6) 1 calc R U P A 1
C3 C 0.8724(14) 0.4962(9) 0.6955(8) 0.047(3) Uani 0.830(6) 1 d D U P A 1
H3A H 0.897006 0.503099 0.741494 0.056 Uiso 0.830(6) 1 calc R U P A 1
C4 C 0.8292(15) 0.5548(8) 0.6512(8) 0.046(2) Uani 0.830(6) 1 d D U P A 1
C5 C 0.8228(18) 0.6262(9) 0.6682(9) 0.056(3) Uani 0.830(6) 1 d D U P A 1
C6 C 0.7899(15) 0.6688(10) 0.6279(9) 0.055(3) Uani 0.830(6) 1 d D U P A 1
H6A H 0.790778 0.712562 0.643014 0.065 Uiso 0.830(6) 1 calc R U P A 1
C7 C 0.7479(14) 0.6561(8) 0.5554(8) 0.044(2) Uani 0.830(6) 1 d D U P A 1
C8 C 0.7132(14) 0.6997(8) 0.5018(8) 0.047(3) Uani 0.830(6) 1 d D U P A 1
H8A H 0.718749 0.745391 0.509691 0.056 Uiso 0.830(6) 1 calc R U P A 1
C9 C 0.6762(15) 0.6800(8) 0.4456(9) 0.045(3) Uani 0.830(6) 1 d D U P A 1
H9A H 0.644869 0.710051 0.411697 0.055 Uiso 0.830(6) 1 calc R U P A 1
C10 C 0.6799(13) 0.6141(7) 0.4313(8) 0.036(2) Uani 0.830(6) 1 d D U P A 1
H10A H 0.655227 0.600870 0.386743 0.044 Uiso 0.830(6) 1 calc R U P A 1
C11 C 0.7534(15) 0.5857(8) 0.5380(8) 0.039(2) Uani 0.830(6) 1 d D U P A 1
C12 C 0.7967(14) 0.5386(9) 0.5886(8) 0.040(2) Uani 0.830(6) 1 d D U P A 1
N3 N 0.8528(15) 0.6462(9) 0.7396(8) 0.075(3) Uani 0.830(6) 1 d D U P A 1
O5 O 0.8131(17) 0.6118(9) 0.7743(8) 0.117(6) Uani 0.830(6) 1 d D U P A 1
O6 O 0.8807(13) 0.7009(7) 0.7496(7) 0.092(4) Uani 0.830(6) 1 d D U P A 1
N1A N 0.785(3) 0.5154(12) 0.5743(13) 0.041(3) Uani 0.170(6) 1 d D U P A 2
N2A N 0.710(5) 0.5557(13) 0.4525(12) 0.038(3) Uani 0.170(6) 1 d D U P A 2
C1A C 0.822(5) 0.4967(14) 0.6353(15) 0.044(3) Uani 0.170(6) 1 d D U P A 2
H1AA H 0.831331 0.451258 0.643539 0.052 Uiso 0.170(6) 1 calc R U P A 2
C2A C 0.848(7) 0.5381(17) 0.6883(15) 0.049(3) Uani 0.170(6) 1 d D U P A 2
H2AA H 0.876428 0.521594 0.731358 0.059 Uiso 0.170(6) 1 calc R U P A 2
C3A C 0.832(8) 0.5997(17) 0.6783(14) 0.054(3) Uani 0.170(6) 1 d D U P A 2
H3AA H 0.851798 0.628419 0.714781 0.064 Uiso 0.170(6) 1 calc R U P A 2
C4A C 0.783(5) 0.6289(13) 0.6101(13) 0.048(3) Uani 0.170(6) 1 d D U P A 2
C5A C 0.773(4) 0.6994(13) 0.5879(15) 0.051(3) Uani 0.170(6) 1 d D U P A 2
C6A C 0.730(6) 0.7164(13) 0.5320(16) 0.046(3) Uani 0.170(6) 1 d D U P A 2
H6AA H 0.722744 0.761832 0.522993 0.056 Uiso 0.170(6) 1 calc R U P A 2
C7A C 0.688(4) 0.6694(13) 0.4761(13) 0.043(3) Uani 0.170(6) 1 d D U P A 2
C8A C 0.650(5) 0.6811(17) 0.4077(13) 0.043(3) Uani 0.170(6) 1 d D U P A 2
H8AA H 0.622243 0.723077 0.392940 0.052 Uiso 0.170(6) 1 calc R U P A 2
C9A C 0.651(5) 0.6385(17) 0.3672(14) 0.041(4) Uani 0.170(6) 1 d D U P A 2
H9AA H 0.642540 0.649616 0.322469 0.050 Uiso 0.170(6) 1 calc R U P A 2
C10A C 0.666(5) 0.5738(16) 0.3873(13) 0.038(4) Uani 0.170(6) 1 d D U P A 2
H10B H 0.644185 0.540454 0.355312 0.046 Uiso 0.170(6) 1 calc R U P A 2
C11A C 0.712(4) 0.5997(11) 0.4959(14) 0.041(3) Uani 0.170(6) 1 d D U P A 2
C12A C 0.758(5) 0.5838(13) 0.5639(13) 0.042(3) Uani 0.170(6) 1 d D U P A 2
N3A N 0.793(3) 0.7524(14) 0.6398(15) 0.063(4) Uani 0.170(6) 1 d D U P A 2
O5A O 0.785(5) 0.7330(18) 0.6929(16) 0.072(6) Uani 0.170(6) 1 d D U P A 2
O6A O 0.775(6) 0.8058(12) 0.6189(19) 0.092(4) Uani 0.170(6) 1 d D U P A 2
C13 C 0.5874(14) 0.3836(7) 0.5628(8) 0.056(3) Uani 1 1 d . U . . .
C14 C 0.6311(14) 0.3213(7) 0.5840(8) 0.061(3) Uani 1 1 d . U . . .
H14A H 0.642116 0.291688 0.551689 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6581(15) 0.3012(8) 0.6479(8) 0.067(3) Uani 1 1 d . U . . .
H15A H 0.682265 0.258126 0.660692 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6473(15) 0.3500(8) 0.6937(8) 0.065(3) Uani 1 1 d . U . . .
H16A H 0.664623 0.338472 0.738800 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6121(14) 0.4149(7) 0.6763(8) 0.062(3) Uani 1 1 d . U . . .
H17A H 0.608773 0.446813 0.708392 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5833(14) 0.4288(7) 0.6107(8) 0.056(3) Uani 1 1 d . U . . .
H18A H 0.559266 0.471708 0.597295 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7026(6) 0.3289(3) 0.4344(4) 0.034(3) Uani 1 1 d G . . . .
C20 C 0.5940(7) 0.3374(3) 0.4318(4) 0.037(4) Uani 1 1 d G . . . .
C21 C 0.5183(5) 0.2920(4) 0.3992(4) 0.040(4) Uani 1 1 d G . . . .
H21A H 0.444057 0.297834 0.397375 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5511(7) 0.2382(4) 0.3692(4) 0.038(4) Uani 1 1 d G . . . .
C23 C 0.6596(8) 0.2297(3) 0.3718(4) 0.043(4) Uani 1 1 d G . . . .
H23A H 0.682039 0.192951 0.351314 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7354(5) 0.2751(4) 0.4044(4) 0.033(3) Uani 1 1 d G . . . .
C25 C 0.4677(16) 0.1911(8) 0.3323(7) 0.063(5) Uani 1 1 d . . . . .
H25A H 0.393696 0.199143 0.329626 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8957(10) 0.1983(5) 0.3592(5) 0.074(3) Uani 1 1 d G U . . .
C27 C 0.9231(10) 0.2108(4) 0.3008(5) 0.074(3) Uani 1 1 d G U . . .
H27 H 0.932203 0.254519 0.288224 0.089 Uiso 1 1 calc R U . . .
C28 C 0.9373(10) 0.1593(5) 0.2610(5) 0.077(3) Uani 1 1 d G U . . .
H28 H 0.956082 0.167905 0.221091 0.093 Uiso 1 1 calc R U . . .
C29 C 0.9241(10) 0.0954(4) 0.2794(5) 0.078(3) Uani 1 1 d G U . . .
H29 H 0.933758 0.060219 0.252168 0.094 Uiso 1 1 calc R U . . .
C30 C 0.8966(10) 0.0829(4) 0.3378(6) 0.078(3) Uani 1 1 d G U . . .
H30 H 0.887556 0.039146 0.350379 0.094 Uiso 1 1 calc R U . . .
C31 C 0.8824(11) 0.1343(5) 0.3776(5) 0.077(3) Uani 1 1 d G U . . .
H31 H 0.863676 0.125759 0.417513 0.093 Uiso 1 1 calc R U . . .
C32 C 0.8936(8) 0.5682(3) 0.3835(4) 0.038(4) Uani 1 1 d G . . . .
C33 C 0.9362(8) 0.6137(5) 0.4323(3) 0.048(4) Uani 1 1 d G . . . .
H33A H 0.967510 0.599635 0.475993 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9330(9) 0.6798(4) 0.4171(5) 0.058(5) Uani 1 1 d G . . . .
H34A H 0.962161 0.710937 0.450362 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8872(9) 0.7005(3) 0.3531(5) 0.065(5) Uani 1 1 d G . . . .
H35A H 0.885061 0.745645 0.342684 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8446(9) 0.6550(5) 0.3044(4) 0.056(5) Uani 1 1 d G . . . .
H36A H 0.813308 0.669050 0.260636 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8478(8) 0.5888(4) 0.3196(4) 0.057(5) Uani 1 1 d G . . . .
H37A H 0.818655 0.557747 0.286266 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6952(6) 0.4419(4) 0.3223(3) 0.042(4) Uani 1 1 d G . . . .
C39 C 0.6276(5) 0.4143(4) 0.2663(4) 0.029(3) Uani 1 1 d G . . . .
C40 C 0.6713(7) 0.3850(4) 0.2197(3) 0.032(3) Uani 1 1 d G . . . .
H40A H 0.625130 0.366177 0.181418 0.039 Uiso 1 1 calc R U . . .
C41 C 0.7827(7) 0.3833(4) 0.2290(4) 0.040(4) Uani 1 1 d G . . . .
C42 C 0.8503(5) 0.4108(4) 0.2850(4) 0.037(3) Uani 1 1 d G . . . .
H42A H 0.926350 0.409618 0.291406 0.044 Uiso 1 1 calc R U . . .
C43 C 0.8065(6) 0.4402(4) 0.3316(3) 0.029(3) Uani 1 1 d G . . . .
C44 C 0.8337(16) 0.3489(7) 0.1825(8) 0.064(5) Uani 1 1 d . . . . .
H44A H 0.910179 0.345431 0.193039 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4188(17) 0.3833(8) 0.1773(7) 0.051(4) Uani 0.74(3) 1 d G U P B 1
C46 C 0.3904(16) 0.4274(6) 0.1256(9) 0.057(4) Uani 0.74(3) 1 d G U P B 1
H46A H 0.402890 0.472747 0.133558 0.069 Uiso 0.74(3) 1 calc R U P B 1
C47 C 0.3436(15) 0.4052(8) 0.0623(7) 0.059(4) Uani 0.74(3) 1 d G U P B 1
H47A H 0.324197 0.435373 0.027034 0.071 Uiso 0.74(3) 1 calc R U P B 1
C48 C 0.3253(13) 0.3389(9) 0.0507(7) 0.059(4) Uani 0.74(3) 1 d G U P B 1
H48A H 0.293320 0.323683 0.007484 0.070 Uiso 0.74(3) 1 calc R U P B 1
C49 C 0.3537(15) 0.2947(7) 0.1024(9) 0.059(4) Uani 0.74(3) 1 d G U P B 1
H49A H 0.341137 0.249369 0.094458 0.070 Uiso 0.74(3) 1 calc R U P B 1
C50 C 0.4004(16) 0.3169(8) 0.1657(8) 0.056(3) Uani 0.74(3) 1 d G U P B 1
H50A H 0.419831 0.286742 0.200983 0.067 Uiso 0.74(3) 1 calc R U P B 1
C45A C 0.414(5) 0.383(2) 0.186(2) 0.054(4) Uani 0.26(3) 1 d G U P B 2
C46A C 0.359(5) 0.4135(17) 0.128(3) 0.057(4) Uani 0.26(3) 1 d G U P B 2
H46B H 0.353812 0.459700 0.125619 0.068 Uiso 0.26(3) 1 calc R U P B 2
C47A C 0.313(4) 0.376(3) 0.073(2) 0.060(4) Uani 0.26(3) 1 d G U P B 2
H47B H 0.276278 0.396708 0.032791 0.071 Uiso 0.26(3) 1 calc R U P B 2
C48A C 0.322(4) 0.308(2) 0.076(2) 0.058(4) Uani 0.26(3) 1 d G U P B 2
H48B H 0.290171 0.282819 0.037977 0.070 Uiso 0.26(3) 1 calc R U P B 2
C49A C 0.376(4) 0.2782(17) 0.134(3) 0.058(4) Uani 0.26(3) 1 d G U P B 2
H49B H 0.381598 0.231920 0.135989 0.069 Uiso 0.26(3) 1 calc R U P B 2
C50A C 0.422(5) 0.316(2) 0.189(2) 0.055(4) Uani 0.26(3) 1 d G U P B 2
H50B H 0.459132 0.294910 0.228818 0.067 Uiso 0.26(3) 1 calc R U P B 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
Co1 N2A 1.86(3) . ?
Co1 O2 1.974(8) . ?
Co1 O1 2.000(8) . ?
Co1 N2 2.099(11) . ?
Co1 N1 2.103(12) . ?
Co1 Se2 2.667(2) . ?
Co1 Se1 2.693(2) . ?
Se1 C20 1.901(6) . ?
Se1 C13 1.903(15) . ?
Se2 C32 1.907(7) . ?
Se2 C43 1.930(6) . ?
Se3 C24 1.921(7) . ?
Se3 C26 1.921(7) . ?
Se4 C45A 1.80(3) . ?
Se4 C39 1.910(7) . ?
Se4 C45 1.938(11) . ?
O1 C19 1.327(10) . ?
O2 C38 1.358(10) . ?
O3 C25 1.217(18) . ?
O4 C44 1.235(18) . ?
N1 C1 1.308(18) . ?
N1 C12 1.44(2) . ?
N2 C11 1.281(18) . ?
N2 C10 1.394(19) . ?
C1 C2 1.37(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.29(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.53(2) . ?
C3 H3A 0.9500 . ?
C4 C12 1.32(2) . ?
C4 C5 1.51(2) . ?
C5 C6 1.21(2) . ?
C5 N3 1.51(2) . ?
C6 C7 1.51(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.42(2) . ?
C7 C11 1.49(2) . ?
C8 C9 1.22(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.44(2) . ?
N3 O6 1.178(19) . ?
N3 O5 1.22(2) . ?
N1A C1A 1.308(19) . ?
N1A C12A 1.44(2) . ?
N2A C11A 1.282(19) . ?
N2A C10A 1.395(19) . ?
C1A C2A 1.37(2) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.29(2) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.53(2) . ?
C3A H3AA 0.9500 . ?
C4A C12A 1.32(2) . ?
C4A C5A 1.51(2) . ?
C5A C6A 1.21(2) . ?
C5A N3A 1.52(2) . ?
C6A C7A 1.51(2) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.42(2) . ?
C7A C11A 1.50(2) . ?
C8A C9A 1.22(2) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.39(2) . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?
C11A C12A 1.44(2) . ?
N3A O6A 1.180(19) . ?
N3A O5A 1.22(2) . ?
C13 C18 1.38(2) . ?
C13 C14 1.42(2) . ?
C14 C15 1.37(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.42(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.42(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 C25 1.498(17) . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 C44 1.492(16) . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46B 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47B 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48B 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49B 0.9500 . ?
C50A H50B 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
N2A Co1 O2 80.1(9) . . ?
N2A Co1 O1 171.9(18) . . ?
O2 Co1 O1 98.1(3) . . ?
O2 Co1 N2 94.7(4) . . ?
O1 Co1 N2 166.8(5) . . ?
O2 Co1 N1 170.6(4) . . ?
O1 Co1 N1 89.9(4) . . ?
N2 Co1 N1 77.8(5) . . ?
N2A Co1 Se2 89.5(19) . . ?
O2 Co1 Se2 81.6(3) . . ?
O1 Co1 Se2 82.5(3) . . ?
N2 Co1 Se2 96.0(4) . . ?
N1 Co1 Se2 104.7(2) . . ?
N2A Co1 Se1 107(2) . . ?
O2 Co1 Se1 82.1(3) . . ?
O1 Co1 Se1 79.9(3) . . ?
N2 Co1 Se1 105.5(4) . . ?
N1 Co1 Se1 94.3(2) . . ?
Se2 Co1 Se1 153.94(8) . . ?
C20 Se1 C13 101.5(5) . . ?
C20 Se1 Co1 85.1(3) . . ?
C13 Se1 Co1 102.3(5) . . ?
C32 Se2 C43 100.4(4) . . ?
C32 Se2 Co1 102.9(3) . . ?
C43 Se2 Co1 85.3(3) . . ?
C24 Se3 C26 99.8(5) . . ?
C45A Se4 C39 102(2) . . ?
C39 Se4 C45 98.4(7) . . ?
C19 O1 Co1 118.3(7) . . ?
C38 O2 Co1 119.4(7) . . ?
C1 N1 C12 116.4(13) . . ?
C1 N1 Co1 130.2(11) . . ?
C12 N1 Co1 113.3(10) . . ?
C11 N2 C10 116.7(13) . . ?
C11 N2 Co1 116.5(11) . . ?
C10 N2 Co1 126.6(10) . . ?
N1 C1 C2 124.9(16) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 118.6(17) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 122.9(16) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C12 C4 C5 117.2(16) . . ?
C12 C4 C3 112.5(15) . . ?
C5 C4 C3 130.2(15) . . ?
C6 C5 C4 124.1(18) . . ?
C6 C5 N3 117.0(18) . . ?
C4 C5 N3 118.8(17) . . ?
C5 C6 C7 123.6(18) . . ?
C5 C6 H6A 118.2 . . ?
C7 C6 H6A 118.2 . . ?
C8 C7 C11 115.9(14) . . ?
C8 C7 C6 131.0(15) . . ?
C11 C7 C6 112.9(15) . . ?
C9 C8 C7 121.8(17) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 120.3(18) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 N2 123.7(15) . . ?
C9 C10 H10A 118.2 . . ?
N2 C10 H10A 118.2 . . ?
N2 C11 C12 119.1(15) . . ?
N2 C11 C7 120.9(16) . . ?
C12 C11 C7 119.9(15) . . ?
C4 C12 C11 122.3(16) . . ?
C4 C12 N1 124.7(16) . . ?
C11 C12 N1 113.0(13) . . ?
O6 N3 O5 127(2) . . ?
O6 N3 C5 115.0(18) . . ?
O5 N3 C5 113.9(17) . . ?
C1A N1A C12A 116.3(14) . . ?
C11A N2A C10A 116.3(15) . . ?
C11A N2A Co1 130.5(16) . . ?
C10A N2A Co1 112.2(15) . . ?
N1A C1A C2A 124.7(17) . . ?
N1A C1A H1AA 117.6 . . ?
C2A C1A H1AA 117.6 . . ?
C3A C2A C1A 118.5(18) . . ?
C3A C2A H2AA 120.7 . . ?
C1A C2A H2AA 120.7 . . ?
C2A C3A C4A 123.0(17) . . ?
C2A C3A H3AA 118.5 . . ?
C4A C3A H3AA 118.5 . . ?
C12A C4A C5A 117.0(17) . . ?
C12A C4A C3A 112.4(16) . . ?
C5A C4A C3A 130.1(16) . . ?
C6A C5A C4A 123.6(19) . . ?
C6A C5A N3A 116.5(19) . . ?
C4A C5A N3A 118.4(18) . . ?
C5A C6A C7A 123.7(19) . . ?
C5A C6A H6AA 118.1 . . ?
C7A C6A H6AA 118.1 . . ?
C8A C7A C11A 115.9(15) . . ?
C8A C7A C6A 130.2(17) . . ?
C11A C7A C6A 112.7(16) . . ?
C9A C8A C7A 121.6(18) . . ?
C9A C8A H8AA 119.2 . . ?
C7A C8A H8AA 119.2 . . ?
C8A C9A C10A 119.5(19) . . ?
C8A C9A H9AA 120.3 . . ?
C10A C9A H9AA 120.3 . . ?
C9A C10A N2A 122.9(16) . . ?
C9A C10A H10B 118.6 . . ?
N2A C10A H10B 118.6 . . ?
N2A C11A C12A 118.5(16) . . ?
N2A C11A C7A 120.6(17) . . ?
C12A C11A C7A 119.7(15) . . ?
C4A C12A C11A 122.3(17) . . ?
C4A C12A N1A 124.4(17) . . ?
C11A C12A N1A 113.0(14) . . ?
O6A N3A O5A 126(2) . . ?
O6A N3A C5A 114.4(19) . . ?
O5A N3A C5A 113.0(18) . . ?
C18 C13 C14 117.3(15) . . ?
C18 C13 Se1 118.8(12) . . ?
C14 C13 Se1 123.5(12) . . ?
C15 C14 C13 124.1(16) . . ?
C15 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
C14 C15 C16 114.4(15) . . ?
C14 C15 H15A 122.8 . . ?
C16 C15 H15A 122.8 . . ?
C17 C16 C15 124.3(16) . . ?
C17 C16 H16A 117.9 . . ?
C15 C16 H16A 117.9 . . ?
C18 C17 C16 116.1(16) . . ?
C18 C17 H17A 122.0 . . ?
C16 C17 H17A 122.0 . . ?
C17 C18 C13 123.4(15) . . ?
C17 C18 H18A 118.3 . . ?
C13 C18 H18A 118.3 . . ?
O1 C19 C20 120.9(7) . . ?
O1 C19 C24 119.1(7) . . ?
C20 C19 C24 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 Se1 119.8(5) . . ?
C21 C20 Se1 120.2(5) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C25 119.2(9) . . ?
C23 C22 C25 120.8(9) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 Se3 126.5(5) . . ?
C19 C24 Se3 113.5(5) . . ?
O3 C25 C22 121.8(17) . . ?
O3 C25 H25A 119.1 . . ?
C22 C25 H25A 119.1 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 Se3 116.6(6) . . ?
C31 C26 Se3 123.3(6) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 Se2 117.1(5) . . ?
C37 C32 Se2 122.9(5) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C32 C37 H37A 120.0 . . ?
O2 C38 C39 120.2(7) . . ?
O2 C38 C43 119.8(7) . . ?
C39 C38 C43 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 Se4 113.4(5) . . ?
C40 C39 Se4 126.6(5) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 C44 122.0(10) . . ?
C42 C41 C44 117.9(10) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 Se2 119.7(5) . . ?
C38 C43 Se2 120.3(5) . . ?
O4 C44 C41 122.1(17) . . ?
O4 C44 H44A 119.0 . . ?
C41 C44 H44A 119.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 Se4 116.0(9) . . ?
C50 C45 Se4 124.0(9) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C45 C50 H50A 120.0 . . ?
C46A C45A C50A 120.0 . . ?
C46A C45A Se4 128(3) . . ?
C50A C45A Se4 112(3) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C47A C46A H46B 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47B 120.0 . . ?
C46A C47A H47B 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48B 120.0 . . ?
C49A C48A H48B 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49B 120.0 . . ?
C48A C49A H49B 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C49A C50A H50B 120.0 . . ?
C45A C50A H50B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 4.1(14) . . . . ?
Co1 N1 C1 C2 -173.1(12) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C12 1(3) . . . . ?
C2 C3 C4 C5 -177(2) . . . . ?
C12 C4 C5 C6 0(3) . . . . ?
C3 C4 C5 C6 177(2) . . . . ?
C12 C4 C5 N3 176.3(18) . . . . ?
C3 C4 C5 N3 -6(3) . . . . ?
C4 C5 C6 C7 2(4) . . . . ?
N3 C5 C6 C7 -174.6(17) . . . . ?
C5 C6 C7 C8 -176(2) . . . . ?
C5 C6 C7 C11 -1(3) . . . . ?
C11 C7 C8 C9 9(3) . . . . ?
C6 C7 C8 C9 -176(2) . . . . ?
C7 C8 C9 C10 -8(3) . . . . ?
C8 C9 C10 N2 4(3) . . . . ?
C11 N2 C10 C9 -2(2) . . . . ?
Co1 N2 C10 C9 -176.6(13) . . . . ?
C10 N2 C11 C12 -178.0(15) . . . . ?
Co1 N2 C11 C12 -3(2) . . . . ?
C10 N2 C11 C7 3(2) . . . . ?
Co1 N2 C11 C7 178.7(12) . . . . ?
C8 C7 C11 N2 -7(3) . . . . ?
C6 C7 C11 N2 177.9(16) . . . . ?
C8 C7 C11 C12 174.5(16) . . . . ?
C6 C7 C11 C12 -1(2) . . . . ?
C5 C4 C12 C11 -2(3) . . . . ?
C3 C4 C12 C11 -179.8(16) . . . . ?
C5 C4 C12 N1 176.8(16) . . . . ?
C3 C4 C12 N1 -1(3) . . . . ?
N2 C11 C12 C4 -176.2(18) . . . . ?
C7 C11 C12 C4 2(3) . . . . ?
N2 C11 C12 N1 5(2) . . . . ?
C7 C11 C12 N1 -176.6(14) . . . . ?
C1 N1 C12 C4 -1(2) . . . . ?
Co1 N1 C12 C4 176.5(15) . . . . ?
C1 N1 C12 C11 177.7(11) . . . . ?
Co1 N1 C12 C11 -4.5(17) . . . . ?
C6 C5 N3 O6 -27(3) . . . . ?
C4 C5 N3 O6 156(2) . . . . ?
C6 C5 N3 O5 130(3) . . . . ?
C4 C5 N3 O5 -46(3) . . . . ?
O2 Co1 N2A C11A 159(5) . . . . ?
Se2 Co1 N2A C11A -119(5) . . . . ?
Se1 Co1 N2A C11A 81(5) . . . . ?
O2 Co1 N2A C10A -8(3) . . . . ?
Se2 Co1 N2A C10A 73(4) . . . . ?
Se1 Co1 N2A C10A -87(4) . . . . ?
C12A N1A C1A C2A -7(7) . . . . ?
N1A C1A C2A C3A 2(12) . . . . ?
C1A C2A C3A C4A 2(15) . . . . ?
C2A C3A C4A C12A 1(11) . . . . ?
C2A C3A C4A C5A -171(9) . . . . ?
C12A C4A C5A C6A 11(7) . . . . ?
C3A C4A C5A C6A -179(7) . . . . ?
C12A C4A C5A N3A 176(4) . . . . ?
C3A C4A C5A N3A -13(7) . . . . ?
C4A C5A C6A C7A -5(8) . . . . ?
N3A C5A C6A C7A -170(5) . . . . ?
C5A C6A C7A C8A -171(5) . . . . ?
C5A C6A C7A C11A -4(7) . . . . ?
C11A C7A C8A C9A -10(6) . . . . ?
C6A C7A C8A C9A 156(6) . . . . ?
C7A C8A C9A C10A 16(6) . . . . ?
C8A C9A C10A N2A -20(6) . . . . ?
C11A N2A C10A C9A 18(6) . . . . ?
Co1 N2A C10A C9A -173(5) . . . . ?
C10A N2A C11A C12A -179(4) . . . . ?
Co1 N2A C11A C12A 14(7) . . . . ?
C10A N2A C11A C7A -12(6) . . . . ?
Co1 N2A C11A C7A -179(4) . . . . ?
C8A C7A C11A N2A 9(5) . . . . ?
C6A C7A C11A N2A -160(5) . . . . ?
C8A C7A C11A C12A 176(4) . . . . ?
C6A C7A C11A C12A 7(5) . . . . ?
C5A C4A C12A C11A -7(7) . . . . ?
C3A C4A C12A C11A -180(5) . . . . ?
C5A C4A C12A N1A 166(5) . . . . ?
C3A C4A C12A N1A -6(7) . . . . ?
N2A C11A C12A C4A 166(5) . . . . ?
C7A C11A C12A C4A -1(6) . . . . ?
N2A C11A C12A N1A -8(5) . . . . ?
C7A C11A C12A N1A -175(4) . . . . ?
C1A N1A C12A C4A 10(6) . . . . ?
C1A N1A C12A C11A -176(3) . . . . ?
C6A C5A N3A O6A -7(5) . . . . ?
C4A C5A N3A O6A -174(5) . . . . ?
C6A C5A N3A O5A 146(5) . . . . ?
C4A C5A N3A O5A -20(5) . . . . ?
C18 C13 C14 C15 7(3) . . . . ?
Se1 C13 C14 C15 -179.8(14) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
C14 C13 C18 C17 -5(3) . . . . ?
Se1 C13 C18 C17 -177.8(14) . . . . ?
Co1 O1 C19 C20 -34.4(10) . . . . ?
Co1 O1 C19 C24 145.0(5) . . . . ?
O1 C19 C20 C21 179.4(9) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
O1 C19 C20 Se1 -1.1(8) . . . . ?
C24 C19 C20 Se1 179.5(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
Se1 C20 C21 C22 -179.5(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C25 -177.9(10) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C25 C22 C23 C24 177.9(10) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 Se3 -180.0(7) . . . . ?
O1 C19 C24 C23 -179.4(9) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
O1 C19 C24 Se3 0.6(7) . . . . ?
C20 C19 C24 Se3 180.0(6) . . . . ?
C21 C22 C25 O3 -179.3(13) . . . . ?
C23 C22 C25 O3 3(2) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
Se3 C26 C27 C28 175.6(9) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
Se3 C26 C31 C30 -175.3(9) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
Se2 C32 C33 C34 -179.8(7) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
Se2 C32 C37 C36 179.7(8) . . . . ?
Co1 O2 C38 C39 147.4(5) . . . . ?
Co1 O2 C38 C43 -32.0(9) . . . . ?
O2 C38 C39 C40 -179.4(8) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
O2 C38 C39 Se4 -0.3(7) . . . . ?
C43 C38 C39 Se4 179.1(5) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
Se4 C39 C40 C41 -178.9(6) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C44 176.3(10) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C44 C41 C42 C43 -176.5(10) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C41 C42 C43 Se2 -179.7(6) . . . . ?
O2 C38 C43 C42 179.4(8) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
O2 C38 C43 Se2 -0.9(7) . . . . ?
C39 C38 C43 Se2 179.7(6) . . . . ?
C40 C41 C44 O4 6.0(19) . . . . ?
C42 C41 C44 O4 -177.6(12) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
Se4 C45 C46 C47 -177.6(15) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
Se4 C45 C50 C49 177.4(16) . . . . ?
C39 Se4 C45A C46A -104(4) . . . . ?
C39 Se4 C45A C50A 76(3) . . . . ?
C50A C45A C46A C47A 0.0 . . . . ?
Se4 C45A C46A C47A -179(5) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C45A 0.0 . . . . ?
C46A C45A C50A C49A 0.0 . . . . ?
Se4 C45A C50A C49A 179(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1^a H1A^a O1 0.95 2.59 3.112(17) 114.7 . yes
C2^a H2A^a O3 0.95 2.38 3.26(2) 153.2 4_666 yes
C10A^b H10B^b O2 0.95 1.47 2.16(3) 125.5 . yes
C18 H18A Se1 0.95 2.98 3.910(15) 165.8 3_666 yes
C25 H25A O5A^b 0.95 2.62 3.51(6) 156.4 3_666 yes
C25 H25A O6A^b 0.95 2.66 3.52(7) 150.9 3_666 yes
C33 H33A Se2 0.95 3.03 3.939(7) 160.9 3_766 yes

_refine_diff_density_max         0.995
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.160





####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2183563'
loop_
_audit_author_name
_audit_author_address
'R J Butcher  Saravanan R'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H38 Co N2 O2 Se4'
_chemical_formula_sum            'C50 H38 Co N2 O2 Se4'

_chemical_formula_weight         1073.59

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   20.844(2)
_cell_length_b                   10.6346(10)
_cell_length_c                   19.7043(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4367.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0121
_exptl_crystal_size_mid          0.0110
_exptl_crystal_size_min          0.0101
_exptl_absorpt_coefficient_mu    3.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87539
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3721
_reflns_number_gt                2898
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0300P)²+8.0783P] 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         3721
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
Se1 Se 0.68938(2) 0.60618(4) 0.55659(2) 0.03660(14) Uani 1 1 d . . . . .
Se2 Se 0.63813(2) 0.13333(4) 0.44572(2) 0.03208(13) Uani 1 1 d . . . . .
Co1 Co 0.750000 0.250000 0.43039(4) 0.0291(2) Uani 1 2 d S T P . .
O1 O 0.71134(13) 0.3763(3) 0.49070(13) 0.0321(6) Uani 1 1 d . . . . .
N1 N 0.76789(16) 0.1310(3) 0.34420(16) 0.0310(8) Uani 1 1 d . . . . .
C1 C 0.6516(2) 0.3701(4) 0.51211(18) 0.0278(9) Uani 1 1 d . . . . .
C2 C 0.62693(19) 0.4734(4) 0.54918(18) 0.0278(9) Uani 1 1 d . . . . .
C3 C 0.56508(18) 0.4748(4) 0.57353(18) 0.0264(9) Uani 1 1 d . . . . .
H3 H 0.550050 0.546536 0.597480 0.032 Uiso 1 1 calc R U . . .
C4 C 0.52376(19) 0.3721(4) 0.56361(18) 0.0276(9) Uani 1 1 d . . . . .
C5 C 0.54652(19) 0.2712(4) 0.52562(18) 0.0281(9) Uani 1 1 d . . . . .
H5 H 0.519163 0.201563 0.517014 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6086(2) 0.2708(4) 0.50013(18) 0.0282(9) Uani 1 1 d . . . . .
C7 C 0.4566(2) 0.3710(4) 0.5919(2) 0.0332(10) Uani 1 1 d . . . . .
H7A H 0.429081 0.425527 0.564238 0.050 Uiso 1 1 calc R U . . .
H7B H 0.457181 0.401903 0.638737 0.050 Uiso 1 1 calc R U . . .
H7C H 0.439732 0.285012 0.591034 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6368(2) 0.7311(4) 0.5987(2) 0.0369(10) Uani 1 1 d . . . . .
C9 C 0.6154(2) 0.8320(4) 0.5608(2) 0.0436(11) Uani 1 1 d . . . . .
H9 H 0.627691 0.839257 0.514516 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5766(3) 0.9218(5) 0.5894(3) 0.0614(15) Uani 1 1 d . . . . .
H10 H 0.562620 0.991417 0.563011 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5582(3) 0.9114(6) 0.6546(4) 0.0691(18) Uani 1 1 d . . . . .
H11 H 0.530159 0.972500 0.673616 0.083 Uiso 1 1 calc R U . . .
C12 C 0.5795(3) 0.8137(7) 0.6939(3) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.566774 0.807998 0.740105 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6199(3) 0.7223(5) 0.6661(2) 0.0514(13) Uani 1 1 d . . . . .
H13 H 0.635514 0.655201 0.693320 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6049(2) 0.1823(4) 0.35808(19) 0.0318(10) Uani 1 1 d . . . . .
C15 C 0.5791(2) 0.2986(4) 0.3466(2) 0.0366(10) Uani 1 1 d . . . . .
H15 H 0.572889 0.355548 0.383127 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5621(2) 0.3326(5) 0.2808(2) 0.0443(11) Uani 1 1 d . . . . .
H16 H 0.544248 0.413389 0.272564 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5709(2) 0.2507(5) 0.2275(2) 0.0455(12) Uani 1 1 d . . . . .
H17 H 0.560245 0.275315 0.182531 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5955(2) 0.1321(5) 0.2402(2) 0.0467(12) Uani 1 1 d . . . . .
H18 H 0.600840 0.074437 0.203758 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6124(2) 0.0969(4) 0.3049(2) 0.0396(11) Uani 1 1 d . . . . .
H19 H 0.628913 0.015126 0.313388 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7837(2) 0.0103(4) 0.3461(2) 0.0354(10) Uani 1 1 d . . . . .
H20 H 0.789600 -0.028971 0.388967 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7921(2) -0.0615(4) 0.2869(2) 0.0410(11) Uani 1 1 d . . . . .
H21 H 0.803010 -0.147994 0.290069 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7844(2) -0.0063(4) 0.2246(2) 0.0405(11) Uani 1 1 d . . . . .
H22 H 0.790496 -0.053933 0.184332 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7675(2) 0.1213(4) 0.2208(2) 0.0343(10) Uani 1 1 d . . . . .
C24 C 0.75967(19) 0.1851(4) 0.28254(19) 0.0307(9) Uani 1 1 d . . . . .
C25 C 0.7582(2) 0.1889(4) 0.15820(19) 0.0369(10) Uani 1 1 d . . . . .
H25 H 0.763823 0.146367 0.116210 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C8 1.912(4) . ?
Se1 C2 1.926(4) . ?
Se2 C6 1.915(4) . ?
Se2 C14 1.932(4) . ?
Se2 Co1 2.6587(5) . ?
Co1 O1 1.966(3) . ?
Co1 O1 1.966(3) 2_655 ?
Co1 N1 2.151(3) 2_655 ?
Co1 N1 2.151(3) . ?
O1 C1 1.316(5) . ?
N1 C20 1.325(5) . ?
N1 C24 1.355(5) . ?
C1 C6 1.405(6) . ?
C1 C2 1.417(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C7 1.507(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.376(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.346(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.367(6) . ?
C14 C19 1.395(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.405(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(5) . ?
C23 C25 1.441(6) . ?
C24 C24 1.438(8) 2_655 ?
C25 C25 1.344(9) 2_655 ?
C25 H25 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
C8 Se1 C2 98.88(17) . . ?
C6 Se2 C14 100.34(17) . . ?
C6 Se2 Co1 89.39(13) . . ?
C14 Se2 Co1 94.99(12) . . ?
O1 Co1 O1 105.61(16) . 2_655 ?
O1 Co1 N1 90.25(12) . 2_655 ?
O1 Co1 N1 161.88(12) 2_655 2_655 ?
O1 Co1 N1 161.88(12) . . ?
O1 Co1 N1 90.25(12) 2_655 . ?
N1 Co1 N1 75.70(18) 2_655 . ?
O1 Co1 Se2 88.40(8) . 2_655 ?
O1 Co1 Se2 83.71(8) 2_655 2_655 ?
N1 Co1 Se2 88.12(9) 2_655 2_655 ?
N1 Co1 Se2 102.26(9) . 2_655 ?
O1 Co1 Se2 83.71(8) . . ?
O1 Co1 Se2 88.40(8) 2_655 . ?
N1 Co1 Se2 102.26(9) 2_655 . ?
N1 Co1 Se2 88.12(9) . . ?
Se2 Co1 Se2 166.95(4) 2_655 . ?
C1 O1 Co1 123.2(2) . . ?
C20 N1 C24 117.9(4) . . ?
C20 N1 Co1 126.2(3) . . ?
C24 N1 Co1 115.8(3) . . ?
O1 C1 C6 126.0(4) . . ?
O1 C1 C2 118.0(4) . . ?
C6 C1 C2 116.0(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 Se1 126.8(3) . . ?
C1 C2 Se1 111.3(3) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C7 120.6(4) . . ?
C3 C4 C7 121.6(3) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 Se2 120.3(3) . . ?
C1 C6 Se2 117.5(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.5(5) . . ?
C13 C8 Se1 121.2(4) . . ?
C9 C8 Se1 119.3(3) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.0(5) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C19 120.6(4) . . ?
C15 C14 Se2 122.2(3) . . ?
C19 C14 Se2 117.1(3) . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
N1 C20 C21 122.2(4) . . ?
N1 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 116.8(4) . . ?
C24 C23 C25 119.0(4) . . ?
C22 C23 C25 124.2(4) . . ?
N1 C24 C23 123.9(4) . . ?
N1 C24 C24 116.3(2) . 2_655 ?
C23 C24 C24 119.8(2) . 2_655 ?
C25 C25 C23 121.1(2) 2_655 . ?
C25 C25 H25 119.4 2_655 . ?
C23 C25 H25 119.4 . . ?

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
Co1 O1 C1 C6 5.1(5) . . . . ?
Co1 O1 C1 C2 -173.1(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 1.7(5) . . . . ?
O1 C1 C2 Se1 2.1(4) . . . . ?
C6 C1 C2 Se1 -176.3(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
Se1 C2 C3 C4 178.8(3) . . . . ?
C2 C3 C4 C5 -2.9(5) . . . . ?
C2 C3 C4 C7 178.1(4) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C7 C4 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C6 Se2 -178.1(3) . . . . ?
O1 C1 C6 C5 179.0(4) . . . . ?
C2 C1 C6 C5 -2.8(5) . . . . ?
O1 C1 C6 Se2 -1.8(5) . . . . ?
C2 C1 C6 Se2 176.4(3) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
Se1 C8 C9 C10 178.7(4) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 2.1(9) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
Se1 C8 C13 C12 -177.7(4) . . . . ?
C11 C12 C13 C8 -1.2(8) . . . . ?
C19 C14 C15 C16 -2.0(7) . . . . ?
Se2 C14 C15 C16 173.4(3) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C16 C17 C18 C19 -1.4(7) . . . . ?
C17 C18 C19 C14 -0.5(7) . . . . ?
C15 C14 C19 C18 2.2(7) . . . . ?
Se2 C14 C19 C18 -173.4(3) . . . . ?
C24 N1 C20 C21 0.1(6) . . . . ?
Co1 N1 C20 C21 177.5(3) . . . . ?
N1 C20 C21 C22 0.6(7) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C25 179.9(4) . . . . ?
C20 N1 C24 C23 -0.6(6) . . . . ?
Co1 N1 C24 C23 -178.3(3) . . . . ?
C20 N1 C24 C24 177.9(4) . . . 2_655 ?
Co1 N1 C24 C24 0.2(6) . . . 2_655 ?
C22 C23 C24 N1 0.4(6) . . . . ?
C25 C23 C24 N1 -179.3(4) . . . . ?
C22 C23 C24 C24 -178.0(5) . . . 2_655 ?
C25 C23 C24 C24 2.3(7) . . . 2_655 ?
C24 C23 C25 C25 -0.6(8) . . . 2_655 ?
C22 C23 C25 C25 179.8(5) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 O1 0.95 2.58 3.096(5) 114.4 2_655 yes

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.088


####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2183564'
loop_
_audit_author_name
_audit_author_address
'R J Butcher  Saravanan R'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT936_3c                  
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      100.0 Report
RESPONSE: The structure contains extensive disorder including a minor 
component whose occupancy is only 0.262. In order for th refiement to converge
a DAMP instruction was required.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
4(C50 H31 Co N5 O4 Se4), 3(C H2 Cl2), 0.764(H2 O)
;
_chemical_formula_sum            'C203 H131.53 Cl6 Co4 N20 O16.76 Se16'
_chemical_formula_weight         4830.82

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'
Se Se -0.0929 2.2259 '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                   12.9661(13)
_cell_length_b                   17.2755(18)
_cell_length_c                   21.367(2)
_cell_angle_alpha                93.261(4)
_cell_angle_beta                 94.806(4)
_cell_angle_gamma                90.356(4)
_cell_volume                     4761.3(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.26

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             2378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0125
_exptl_crystal_size_mid          0.0121
_exptl_crystal_size_min          0.0112
_exptl_absorpt_coefficient_mu    3.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101535
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         27.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             22623
_reflns_number_gt                16083
_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.

 Structure factors included contributions from the .fab file.

 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0637P)²+9.2833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22623
_refine_ls_number_parameters     1468
_refine_ls_number_restraints     1350
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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
Co1B Co 0.86823(4) 0.39392(3) 0.26183(3) 0.02155(13) Uani 1 1 d . . . . .
Se1B Se 0.94040(3) 0.41584(3) 0.38207(2) 0.02612(10) Uani 1 1 d . . . . .
Se2B Se 0.76213(4) 0.36871(3) 0.15090(2) 0.03077(11) Uani 1 1 d . . . . .
Se3B Se 0.51681(4) 0.39674(3) 0.30419(2) 0.03274(12) Uani 1 1 d . . . . .
Se4B Se 1.02523(4) 0.62826(3) 0.20464(2) 0.03364(12) Uani 1 1 d . . . . .
O1B O 0.7338(2) 0.41443(18) 0.29746(14) 0.0255(7) Uani 1 1 d . . . . .
O2B O 0.9010(2) 0.49519(17) 0.22652(15) 0.0254(7) Uani 1 1 d . . . . .
N4B N 0.6447(4) 0.3599(4) 0.5962(2) 0.0613(16) Uani 1 1 d . . . . .
N5B N 0.8503(4) 0.5563(3) -0.0822(2) 0.0515(13) Uani 1 1 d . . . . .
N1B N 1.0174(5) 0.3545(3) 0.2401(4) 0.0254(6) Uani 0.738(3) 1 d D U P A 1
N2B N 0.8603(5) 0.2698(4) 0.2716(5) 0.0272(7) Uani 0.738(3) 1 d D U P A 1
C1B C 1.0952(5) 0.3987(4) 0.2264(4) 0.0266(7) Uani 0.738(3) 1 d D U P A 1
H1BA H 1.085813 0.453079 0.225013 0.032 Uiso 0.738(3) 1 calc R U P A 1
C2B C 1.1924(5) 0.3667(4) 0.2136(3) 0.0287(7) Uani 0.738(3) 1 d D U P A 1
H2BA H 1.246580 0.399529 0.202967 0.034 Uiso 0.738(3) 1 calc R U P A 1
C3B C 1.2079(5) 0.2896(4) 0.2166(4) 0.0314(7) Uani 0.738(3) 1 d D U P A 1
H3BA H 1.272808 0.267785 0.208310 0.038 Uiso 0.738(3) 1 calc R U P A 1
C4B C 1.1255(5) 0.2416(4) 0.2322(4) 0.0314(6) Uani 0.738(3) 1 d D U P A 1
C5B C 1.1235(5) 0.1534(4) 0.2394(4) 0.0370(7) Uani 0.738(3) 1 d D U P A 1
C6B C 1.0381(5) 0.1123(4) 0.2504(3) 0.0357(7) Uani 0.738(3) 1 d D U P A 1
H6BA H 1.041338 0.057857 0.254169 0.043 Uiso 0.738(3) 1 calc R U P A 1
C7B C 0.9509(5) 0.1492(4) 0.2559(4) 0.0324(6) Uani 0.738(3) 1 d D U P A 1
C8B C 0.8633(5) 0.1078(4) 0.2691(4) 0.0319(7) Uani 0.738(3) 1 d D U P A 1
H8BA H 0.864127 0.052782 0.269154 0.038 Uiso 0.738(3) 1 calc R U P A 1
C9B C 0.7764(5) 0.1479(4) 0.2820(4) 0.0301(7) Uani 0.738(3) 1 d D U P A 1
H9BA H 0.715079 0.120957 0.289800 0.036 Uiso 0.738(3) 1 calc R U P A 1
C10B C 0.7784(5) 0.2282(4) 0.2835(5) 0.0284(7) Uani 0.738(3) 1 d D U P A 1
H10A H 0.717716 0.255037 0.293605 0.034 Uiso 0.738(3) 1 calc R U P A 1
C11B C 0.9459(5) 0.2300(4) 0.2568(5) 0.0295(6) Uani 0.738(3) 1 d D U P A 1
C12B C 1.0318(5) 0.2773(4) 0.2427(5) 0.0285(6) Uani 0.738(3) 1 d D U P A 1
O3B O 1.2959(4) 0.1380(3) 0.2663(3) 0.0546(10) Uani 0.738(3) 1 d D U P A 1
O4B O 1.2144(5) 0.0435(3) 0.2155(3) 0.0565(10) Uani 0.738(3) 1 d D U P A 1
N3B N 1.2199(5) 0.1082(3) 0.2398(3) 0.0440(7) Uani 0.738(3) 1 d D U P A 1
N1D N 1.0214(13) 0.3456(8) 0.2399(13) 0.0266(7) Uani 0.262(3) 1 d D U P A 2
N2D N 0.8519(12) 0.2759(9) 0.2734(13) 0.0280(7) Uani 0.262(3) 1 d D U P A 2
C1D C 1.1024(13) 0.3836(9) 0.2218(12) 0.0270(8) Uani 0.262(3) 1 d D U P A 2
H1DA H 1.099872 0.437950 0.217079 0.032 Uiso 0.262(3) 1 calc R U P A 2
C2D C 1.1935(13) 0.3408(9) 0.2097(10) 0.0287(8) Uani 0.262(3) 1 d D U P A 2
H2DA H 1.252803 0.366698 0.197595 0.034 Uiso 0.262(3) 1 calc R U P A 2
C3D C 1.1948(12) 0.2631(9) 0.2156(10) 0.0309(8) Uani 0.262(3) 1 d D U P A 2
H3DA H 1.256363 0.237002 0.206206 0.037 Uiso 0.262(3) 1 calc R U P A 2
C4D C 1.1136(11) 0.2173(8) 0.2344(11) 0.0326(7) Uani 0.262(3) 1 d D U P A 2
C5D C 1.0750(12) 0.1283(7) 0.2251(10) 0.0376(7) Uani 0.262(3) 1 d D U P A 2
C6D C 0.9693(11) 0.1262(9) 0.2176(8) 0.0344(7) Uani 0.262(3) 1 d D U P A 2
H6DA H 0.931081 0.108141 0.179685 0.041 Uiso 0.262(3) 1 calc R U P A 2
C7D C 0.9272(12) 0.1507(8) 0.2662(9) 0.0319(7) Uani 0.262(3) 1 d D U P A 2
C8D C 0.8330(12) 0.1148(9) 0.2757(10) 0.0311(8) Uani 0.262(3) 1 d D U P A 2
H8DA H 0.826574 0.059873 0.274021 0.037 Uiso 0.262(3) 1 calc R U P A 2
C9D C 0.7521(13) 0.1601(9) 0.2871(11) 0.0297(8) Uani 0.262(3) 1 d D U P A 2
H9DA H 0.688025 0.138168 0.296219 0.036 Uiso 0.262(3) 1 calc R U P A 2
C10D C 0.7644(13) 0.2398(9) 0.2852(13) 0.0284(8) Uani 0.262(3) 1 d D U P A 2
H10B H 0.706298 0.271136 0.292826 0.034 Uiso 0.262(3) 1 calc R U P A 2
C11D C 0.9340(12) 0.2323(8) 0.2633(13) 0.0293(6) Uani 0.262(3) 1 d D U P A 2
C12D C 1.0278(12) 0.2673(8) 0.2448(14) 0.0290(6) Uani 0.262(3) 1 d D U P A 2
O3D O 1.1568(11) 0.0135(9) 0.2063(9) 0.0546(10) Uani 0.262(3) 1 d D U P A 2
O4D O 0.9947(11) 0.0055(8) 0.1852(9) 0.0565(10) Uani 0.262(3) 1 d D U P A 2
N3D N 1.0743(11) 0.0422(7) 0.2057(9) 0.0440(7) Uani 0.262(3) 1 d D U P A 2
C13B C 0.9611(3) 0.5265(3) 0.3954(2) 0.0266(10) Uani 1 1 d . . . . .
C14B C 0.9049(4) 0.5716(3) 0.4351(3) 0.0376(12) Uani 1 1 d . . . . .
H14A H 0.851494 0.549082 0.456205 0.045 Uiso 1 1 calc R U . . .
C15B C 0.9272(5) 0.6504(3) 0.4438(3) 0.0506(15) Uani 1 1 d . . . . .
H15A H 0.888183 0.682243 0.470641 0.061 Uiso 1 1 calc R U . . .
C16B C 1.0058(5) 0.6827(3) 0.4138(3) 0.0481(15) Uani 1 1 d . . . . .
H16A H 1.021099 0.736542 0.420417 0.058 Uiso 1 1 calc R U . . .
C17B C 1.0614(4) 0.6378(3) 0.3750(3) 0.0433(14) Uani 1 1 d . . . . .
H17A H 1.115004 0.660710 0.354320 0.052 Uiso 1 1 calc R U . . .
C18B C 1.0408(4) 0.5589(3) 0.3650(2) 0.0354(12) Uani 1 1 d . . . . .
H18A H 1.080123 0.527551 0.338005 0.042 Uiso 1 1 calc R U . . .
C19B C 0.7206(3) 0.4073(3) 0.3572(2) 0.0251(10) Uani 1 1 d . . . . .
C20B C 0.6198(4) 0.3991(3) 0.3745(2) 0.0258(10) Uani 1 1 d . . . . .
C21B C 0.5991(4) 0.3895(3) 0.4358(2) 0.0294(10) Uani 1 1 d . . . . .
H21A H 0.529688 0.384557 0.446258 0.035 Uiso 1 1 calc R U . . .
C22B C 0.6822(4) 0.3870(3) 0.4829(2) 0.0330(11) Uani 1 1 d . . . . .
C23B C 0.7831(4) 0.3950(3) 0.4673(2) 0.0298(11) Uani 1 1 d . . . . .
H23A H 0.839014 0.392960 0.498873 0.036 Uiso 1 1 calc R U . . .
C24B C 0.8021(3) 0.4060(3) 0.4055(2) 0.0259(10) Uani 1 1 d . . . . .
C25B C 0.6625(4) 0.3726(3) 0.5462(3) 0.0405(13) Uani 1 1 d . . . . .
C26B C 0.3968(5) 0.3763(6) 0.3448(4) 0.0456(12) Uani 0.478(12) 1 d G U P B 1
C27B C 0.3521(6) 0.3035(5) 0.3482(5) 0.0472(12) Uani 0.478(12) 1 d G U P B 1
H27A H 0.383969 0.258877 0.330675 0.057 Uiso 0.478(12) 1 calc R U P B 1
C28B C 0.2608(6) 0.2960(6) 0.3772(5) 0.0486(12) Uani 0.478(12) 1 d G U P B 1
H28A H 0.230253 0.246245 0.379466 0.058 Uiso 0.478(12) 1 calc R U P B 1
C29B C 0.2142(5) 0.3613(8) 0.4028(5) 0.0487(13) Uani 0.478(12) 1 d G U P B 1
H29A H 0.151789 0.356212 0.422604 0.058 Uiso 0.478(12) 1 calc R U P B 1
C30B C 0.2589(7) 0.4342(6) 0.3994(5) 0.0497(13) Uani 0.478(12) 1 d G U P B 1
H30A H 0.227039 0.478811 0.416951 0.060 Uiso 0.478(12) 1 calc R U P B 1
C31B C 0.3502(7) 0.4417(5) 0.3705(5) 0.0479(12) Uani 0.478(12) 1 d G U P B 1
H31A H 0.380755 0.491445 0.368160 0.057 Uiso 0.478(12) 1 calc R U P B 1
C26D C 0.3952(5) 0.3716(5) 0.3454(4) 0.0456(12) Uani 0.522(12) 1 d G U P B 2
C27D C 0.3666(6) 0.2936(5) 0.3401(4) 0.0468(12) Uani 0.522(12) 1 d G U P B 2
H27B H 0.409677 0.256677 0.320799 0.056 Uiso 0.522(12) 1 calc R U P B 2
C28D C 0.2752(6) 0.2698(5) 0.3631(5) 0.0486(12) Uani 0.522(12) 1 d G U P B 2
H28B H 0.255684 0.216503 0.359468 0.058 Uiso 0.522(12) 1 calc R U P B 2
C29D C 0.2122(5) 0.3239(7) 0.3914(4) 0.0492(13) Uani 0.522(12) 1 d G U P B 2
H29B H 0.149690 0.307545 0.407058 0.059 Uiso 0.522(12) 1 calc R U P B 2
C30D C 0.2407(6) 0.4018(6) 0.3967(4) 0.0484(12) Uani 0.522(12) 1 d G U P B 2
H30B H 0.197688 0.438761 0.415980 0.058 Uiso 0.522(12) 1 calc R U P B 2
C31D C 0.3322(6) 0.4257(5) 0.3737(4) 0.0482(12) Uani 0.522(12) 1 d G U P B 2
H31B H 0.351680 0.478936 0.377311 0.058 Uiso 0.522(12) 1 calc R U P B 2
C32B C 0.8448(4) 0.2893(3) 0.1138(2) 0.0324(11) Uani 1 1 d . . . . .
C33B C 0.9393(4) 0.3056(3) 0.0915(3) 0.0427(13) Uani 1 1 d . . . . .
H33A H 0.963062 0.357714 0.091459 0.051 Uiso 1 1 calc R U . . .
C34B C 0.9991(5) 0.2455(4) 0.0692(3) 0.0594(18) Uani 1 1 d . . . . .
H34A H 1.064028 0.255988 0.053797 0.071 Uiso 1 1 calc R U . . .
C35B C 0.9625(7) 0.1694(4) 0.0698(4) 0.075(2) Uani 1 1 d . . . . .
H35A H 1.002946 0.127913 0.054447 0.090 Uiso 1 1 calc R U . . .
C36B C 0.8690(6) 0.1536(4) 0.0924(3) 0.0620(19) Uani 1 1 d . . . . .
H36A H 0.845833 0.101479 0.093243 0.074 Uiso 1 1 calc R U . . .
C37B C 0.8086(5) 0.2134(3) 0.1137(3) 0.0466(15) Uani 1 1 d . . . . .
H37A H 0.742960 0.202779 0.128216 0.056 Uiso 1 1 calc R U . . .
C38B C 0.8875(3) 0.5062(3) 0.1670(2) 0.0251(10) Uani 1 1 d . . . . .
C39B C 0.9389(3) 0.5691(3) 0.1424(2) 0.0250(10) Uani 1 1 d . . . . .
C40B C 0.9289(4) 0.5837(3) 0.0794(2) 0.0307(11) Uani 1 1 d . . . . .
H40A H 0.963060 0.627202 0.064916 0.037 Uiso 1 1 calc R U . . .
C41B C 0.8675(4) 0.5335(3) 0.0365(2) 0.0321(11) Uani 1 1 d . . . . .
C42B C 0.8158(4) 0.4713(3) 0.0583(2) 0.0340(12) Uani 1 1 d . . . . .
H42A H 0.773287 0.438093 0.029834 0.041 Uiso 1 1 calc R U . . .
C43B C 0.8265(4) 0.4577(3) 0.1219(2) 0.0284(10) Uani 1 1 d . . . . .
C44B C 0.8592(4) 0.5470(3) -0.0294(3) 0.0362(12) Uani 1 1 d . . . . .
C45B C 1.0921(6) 0.6908(4) 0.1507(3) 0.0368(11) Uani 0.485(11) 1 d G U P C 1
C46B C 1.0693(6) 0.7694(4) 0.1543(4) 0.0382(12) Uani 0.485(11) 1 d G U P C 1
H46A H 1.020532 0.788601 0.181932 0.046 Uiso 0.485(11) 1 calc R U P C 1
C47B C 1.1180(7) 0.8199(4) 0.1175(4) 0.0407(12) Uani 0.485(11) 1 d G U P C 1
H47A H 1.102436 0.873582 0.119934 0.049 Uiso 0.485(11) 1 calc R U P C 1
C48B C 1.1894(7) 0.7918(5) 0.0770(4) 0.0404(13) Uani 0.485(11) 1 d G U P C 1
H48A H 1.222667 0.826304 0.051830 0.048 Uiso 0.485(11) 1 calc R U P C 1
C49B C 1.2122(7) 0.7132(6) 0.0734(4) 0.0396(12) Uani 0.485(11) 1 d G U P C 1
H49A H 1.260996 0.694045 0.045726 0.047 Uiso 0.485(11) 1 calc R U P C 1
C50B C 1.1635(6) 0.6628(4) 0.1102(4) 0.0376(12) Uani 0.485(11) 1 d G U P C 1
H50A H 1.179093 0.609063 0.107724 0.045 Uiso 0.485(11) 1 calc R U P C 1
C45D C 1.0997(5) 0.6868(4) 0.1491(3) 0.0367(11) Uani 0.515(11) 1 d G U P C 2
C46D C 1.0792(5) 0.7637(4) 0.1372(4) 0.0391(12) Uani 0.515(11) 1 d G U P C 2
H46B H 1.025865 0.790262 0.157219 0.047 Uiso 0.515(11) 1 calc R U P C 2
C47D C 1.1368(6) 0.8019(4) 0.0961(4) 0.0406(12) Uani 0.515(11) 1 d G U P C 2
H47B H 1.122733 0.854421 0.087977 0.049 Uiso 0.515(11) 1 calc R U P C 2
C48D C 1.2148(6) 0.7630(5) 0.0668(3) 0.0408(12) Uani 0.515(11) 1 d G U P C 2
H48B H 1.254155 0.789093 0.038695 0.049 Uiso 0.515(11) 1 calc R U P C 2
C49D C 1.2354(6) 0.6861(5) 0.0787(4) 0.0384(12) Uani 0.515(11) 1 d G U P C 2
H49B H 1.288711 0.659606 0.058656 0.046 Uiso 0.515(11) 1 calc R U P C 2
C50D C 1.1778(6) 0.6480(4) 0.1198(4) 0.0367(12) Uani 0.515(11) 1 d G U P C 2
H50B H 1.191844 0.595447 0.127898 0.044 Uiso 0.515(11) 1 calc R U P C 2
Co1A Co 0.70017(4) -0.10717(3) 0.26084(3) 0.02303(13) Uani 1 1 d . . . . .
Se1A Se 0.77482(4) -0.13056(3) 0.15106(2) 0.03002(11) Uani 1 1 d . . . . .
Se2A Se 0.65968(3) -0.08466(3) 0.37911(2) 0.02816(11) Uani 1 1 d . . . . .
Se3A Se 0.52019(4) 0.12468(3) 0.20321(3) 0.03667(13) Uani 1 1 d . . . . .
Se4A Se 1.06917(4) -0.09664(3) 0.31152(2) 0.03362(12) Uani 1 1 d . . . . .
O1A O 0.6564(2) -0.00599(17) 0.22658(15) 0.0261(7) Uani 1 1 d . . . . .
O2A O 0.8458(2) -0.09003(18) 0.29766(15) 0.0278(7) Uani 1 1 d . . . . .
O3A O 0.2482(3) -0.3349(3) 0.2764(2) 0.0607(12) Uani 1 1 d . . . . .
O4A O 0.3114(4) -0.4448(3) 0.2448(3) 0.0741(15) Uani 1 1 d . . . . .
N1A N 0.5422(3) -0.1459(2) 0.24077(18) 0.0240(8) Uani 1 1 d . . . . .
N2A N 0.7065(3) -0.2299(2) 0.27238(18) 0.0248(8) Uani 1 1 d . . . . .
N3A N 0.3189(4) -0.3747(3) 0.2584(3) 0.0524(13) Uani 1 1 d . . . . .
N4A N 0.6252(4) 0.0596(3) -0.0811(2) 0.0438(11) Uani 1 1 d . . . . .
C1A C 0.4602(4) -0.1019(3) 0.2261(2) 0.0313(11) Uani 1 1 d . . . . .
H1AA H 0.471117 -0.048165 0.221414 0.038 Uiso 1 1 calc R U . . .
C2A C 0.3595(4) -0.1312(3) 0.2175(2) 0.0339(11) Uani 1 1 d . . . . .
H2AA H 0.303958 -0.098025 0.205719 0.041 Uiso 1 1 calc R U . . .
C3A C 0.3403(4) -0.2075(3) 0.2259(2) 0.0315(11) Uani 1 1 d . . . . .
H3AA H 0.271649 -0.227761 0.220630 0.038 Uiso 1 1 calc R U . . .
C4A C 0.4245(4) -0.2556(3) 0.2424(2) 0.0308(11) Uani 1 1 d . . . . .
C5A C 0.4205(4) -0.3370(3) 0.2544(3) 0.0425(13) Uani 1 1 d . . . . .
C6A C 0.5043(4) -0.3812(3) 0.2646(3) 0.0448(14) Uani 1 1 d . . . . .
H6AA H 0.495979 -0.435112 0.269614 0.054 Uiso 1 1 calc R U . . .
C7A C 0.6053(4) -0.3481(3) 0.2679(3) 0.0372(12) Uani 1 1 d . . . . .
C8A C 0.6970(4) -0.3910(3) 0.2799(3) 0.0393(13) Uani 1 1 d . . . . .
H8AA H 0.694062 -0.445686 0.282561 0.047 Uiso 1 1 calc R U . . .
C9A C 0.7888(4) -0.3524(3) 0.2874(2) 0.0319(11) Uani 1 1 d . . . . .
H9AA H 0.851479 -0.379880 0.294895 0.038 Uiso 1 1 calc R U . . .
C10A C 0.7909(4) -0.2721(3) 0.2840(2) 0.0278(10) Uani 1 1 d . . . . .
H10C H 0.855952 -0.245989 0.290420 0.033 Uiso 1 1 calc R U . . .
C11A C 0.6148(3) -0.2678(3) 0.2634(2) 0.0269(10) Uani 1 1 d . . . . .
C12A C 0.5245(3) -0.2216(3) 0.2480(2) 0.0244(9) Uani 1 1 d . . . . .
C13A C 0.6813(4) -0.2112(3) 0.1151(2) 0.0301(11) Uani 1 1 d . . . . .
C14A C 0.7176(5) -0.2862(3) 0.1161(3) 0.0474(15) Uani 1 1 d . . . . .
H14B H 0.786910 -0.295563 0.131789 0.057 Uiso 1 1 calc R U . . .
C15A C 0.6537(7) -0.3471(4) 0.0946(4) 0.069(2) Uani 1 1 d . . . . .
H15B H 0.677996 -0.398773 0.096310 0.082 Uiso 1 1 calc R U . . .
C16A C 0.5553(7) -0.3335(4) 0.0707(4) 0.075(2) Uani 1 1 d . . . . .
H16B H 0.511644 -0.375684 0.054746 0.090 Uiso 1 1 calc R U . . .
C17A C 0.5180(6) -0.2572(4) 0.0696(3) 0.0624(19) Uani 1 1 d . . . . .
H17B H 0.449300 -0.247959 0.052733 0.075 Uiso 1 1 calc R U . . .
C18A C 0.5801(4) -0.1968(3) 0.0924(3) 0.0398(13) Uani 1 1 d . . . . .
H18B H 0.554719 -0.145280 0.092950 0.048 Uiso 1 1 calc R U . . .
C19A C 0.6530(3) 0.0055(2) 0.1662(2) 0.0236(9) Uani 1 1 d . . . . .
C20A C 0.7022(3) -0.0416(3) 0.1222(2) 0.0273(10) Uani 1 1 d . . . . .
C21A C 0.6953(4) -0.0281(3) 0.0588(2) 0.0282(10) Uani 1 1 d . . . . .
H21B H 0.729458 -0.061146 0.030271 0.034 Uiso 1 1 calc R U . . .
C22A C 0.6378(4) 0.0345(3) 0.0368(2) 0.0302(11) Uani 1 1 d . . . . .
C23A C 0.5865(4) 0.0825(3) 0.0794(2) 0.0286(10) Uani 1 1 d . . . . .
H23B H 0.546945 0.124991 0.064731 0.034 Uiso 1 1 calc R U . . .
C24A C 0.5939(3) 0.0679(3) 0.1424(2) 0.0254(10) Uani 1 1 d . . . . .
C25A C 0.6300(4) 0.0481(3) -0.0294(2) 0.0312(11) Uani 1 1 d . . . . .
C26A C 0.4338(4) 0.1833(3) 0.1462(2) 0.0354(12) Uani 1 1 d . . . . .
C27A C 0.3476(4) 0.1474(3) 0.1133(3) 0.0442(14) Uani 1 1 d . . . . .
H27C H 0.331419 0.094795 0.119257 0.053 Uiso 1 1 calc R U . . .
C28A C 0.2857(5) 0.1894(4) 0.0715(3) 0.0595(19) Uani 1 1 d . . . . .
H28C H 0.227583 0.165058 0.048188 0.071 Uiso 1 1 calc R U . . .
C29A C 0.3074(6) 0.2647(5) 0.0638(3) 0.069(2) Uani 1 1 d . . . . .
H29C H 0.263726 0.293121 0.035713 0.082 Uiso 1 1 calc R U . . .
C30A C 0.3930(6) 0.3008(4) 0.0968(4) 0.071(2) Uani 1 1 d . . . . .
H30C H 0.408349 0.353642 0.091062 0.085 Uiso 1 1 calc R U . . .
C31A C 0.4573(4) 0.2581(3) 0.1391(3) 0.0455(14) Uani 1 1 d . . . . .
H31C H 0.516207 0.281951 0.161977 0.055 Uiso 1 1 calc R U . . .
C32A C 0.6484(6) 0.0243(3) 0.3905(4) 0.0355(12) Uani 0.483(11) 1 d G U P D 1
C33A C 0.5538(6) 0.0527(4) 0.3668(4) 0.0374(12) Uani 0.483(11) 1 d G U P D 1
H33B H 0.504291 0.018578 0.344287 0.045 Uiso 0.483(11) 1 calc R U P D 1
C34A C 0.5317(6) 0.1309(5) 0.3761(5) 0.0408(13) Uani 0.483(11) 1 d G U P D 1
H34B H 0.467073 0.150292 0.359857 0.049 Uiso 0.483(11) 1 calc R U P D 1
C35A C 0.6042(8) 0.1808(3) 0.4090(4) 0.0407(13) Uani 0.483(11) 1 d G U P D 1
H35B H 0.589070 0.234286 0.415363 0.049 Uiso 0.483(11) 1 calc R U P D 1
C36A C 0.6988(8) 0.1525(4) 0.4328(4) 0.0399(12) Uani 0.483(11) 1 d G U P D 1
H36B H 0.748286 0.186565 0.455298 0.048 Uiso 0.483(11) 1 calc R U P D 1
C37A C 0.7209(6) 0.0742(4) 0.4235(4) 0.0369(12) Uani 0.483(11) 1 d G U P D 1
H37B H 0.785507 0.054851 0.439729 0.044 Uiso 0.483(11) 1 calc R U P D 1
C32C C 0.6565(6) 0.0269(3) 0.3948(4) 0.0354(11) Uani 0.517(11) 1 d G U P D 2
C33C C 0.5661(5) 0.0667(4) 0.3789(4) 0.0385(12) Uani 0.517(11) 1 d G U P D 2
H33C H 0.506762 0.039374 0.359730 0.046 Uiso 0.517(11) 1 calc R U P D 2
C34C C 0.5624(6) 0.1465(4) 0.3910(5) 0.0407(12) Uani 0.517(11) 1 d G U P D 2
H34C H 0.500651 0.173710 0.380168 0.049 Uiso 0.517(11) 1 calc R U P D 2
C35C C 0.6492(8) 0.1865(3) 0.4191(4) 0.0411(13) Uani 0.517(11) 1 d G U P D 2
H35C H 0.646717 0.241026 0.427369 0.049 Uiso 0.517(11) 1 calc R U P D 2
C36C C 0.7396(7) 0.1467(4) 0.4350(4) 0.0397(12) Uani 0.517(11) 1 d G U P D 2
H36C H 0.798896 0.174006 0.454133 0.048 Uiso 0.517(11) 1 calc R U P D 2
C37C C 0.7432(5) 0.0669(4) 0.4228(4) 0.0372(12) Uani 0.517(11) 1 d G U P D 2
H37C H 0.805009 0.039669 0.433696 0.045 Uiso 0.517(11) 1 calc R U P D 2
C38A C 0.8732(3) -0.0954(2) 0.3568(2) 0.0236(9) Uani 1 1 d . . . . .
C39A C 0.8029(3) -0.0991(3) 0.4038(2) 0.0285(10) Uani 1 1 d . . . . .
C40A C 0.8336(4) -0.1105(3) 0.4660(2) 0.0377(12) Uani 1 1 d . . . . .
H40B H 0.783694 -0.114985 0.495710 0.045 Uiso 1 1 calc R U . . .
C41A C 0.9392(4) -0.1155(4) 0.4845(2) 0.0415(13) Uani 1 1 d . . . . .
C42A C 1.0130(4) -0.1089(3) 0.4402(2) 0.0350(12) Uani 1 1 d . . . . .
H42B H 1.084883 -0.111145 0.452855 0.042 Uiso 1 1 calc R U . . .
C43A C 0.9797(3) -0.0993(3) 0.3783(2) 0.0255(10) Uani 1 1 d . . . . .
C44C C 0.974(3) -0.1146(19) 0.5472(14) 0.064(3) Uani 0.343(17) 1 d . U P E 2
N5C N 0.9973(16) -0.1150(16) 0.5995(9) 0.068(3) Uani 0.343(17) 1 d . U P E 2
C44A C 0.9698(12) -0.1403(9) 0.5487(7) 0.063(2) Uani 0.657(17) 1 d . U P E 1
N5A N 0.9899(8) -0.1628(9) 0.5983(5) 0.075(3) Uani 0.657(17) 1 d . U P E 1
C45A C 1.1988(4) -0.0892(3) 0.3612(2) 0.0375(12) Uani 1 1 d . . . . .
C46A C 1.2355(4) -0.0165(3) 0.3862(3) 0.0461(14) Uani 1 1 d . . . . .
H46C H 1.195775 0.028540 0.378612 0.055 Uiso 1 1 calc R U . . .
C47A C 1.3307(4) -0.0102(4) 0.4224(3) 0.0565(18) Uani 1 1 d . . . . .
H47C H 1.355568 0.039171 0.439221 0.068 Uiso 1 1 calc R U . . .
C48A C 1.3878(4) -0.0750(5) 0.4336(3) 0.062(2) Uani 1 1 d . . . . .
H48C H 1.452012 -0.070557 0.458456 0.074 Uiso 1 1 calc R U . . .
C49A C 1.3527(4) -0.1462(4) 0.4091(3) 0.0529(16) Uani 1 1 d . . . . .
H49C H 1.393607 -0.190769 0.416385 0.063 Uiso 1 1 calc R U . . .
C50A C 1.2562(4) -0.1541(3) 0.3729(3) 0.0435(14) Uani 1 1 d . . . . .
H50C H 1.231401 -0.203850 0.356848 0.052 Uiso 1 1 calc R U . . .
C1S C 0.4178(10) 0.5138(8) 0.1199(6) 0.055(3) Uani 0.5 1 d . . P . .
H1SA H 0.416001 0.569818 0.132176 0.066 Uiso 0.5 1 calc R U P . .
H1SB H 0.361521 0.487760 0.139576 0.066 Uiso 0.5 1 calc R U P . .
Cl11 Cl 0.3966(3) 0.50026(17) 0.03708(15) 0.0556(8) Uani 0.5 1 d . . P . .
Cl12 Cl 0.5358(3) 0.4766(2) 0.14716(19) 0.0687(10) Uani 0.5 1 d . . P . .
C2S C 0.6082(6) 0.6948(4) 0.4252(4) 0.074(2) Uani 1 1 d . . . . .
H2SA H 0.673021 0.712482 0.408836 0.089 Uiso 1 1 calc R U . . .
H2SB H 0.550891 0.702180 0.392484 0.089 Uiso 1 1 calc R U . . .
Cl21 Cl 0.58649(15) 0.75106(11) 0.49148(9) 0.0663(5) Uani 1 1 d . . . . .
Cl22 Cl 0.61805(14) 0.59359(11) 0.43884(10) 0.0689(5) Uani 1 1 d . . . . .
O1W O 0.9982(8) -0.0331(5) 0.1384(5) 0.039(3) Uani 0.382(10) 1 d DG . P F 1
H1W1 H 1.019408 -0.077101 0.144109 0.058 Uiso 0.382(10) 1 d DG U P F 1
H1W2 H 0.972546 -0.036761 0.101249 0.058 Uiso 0.382(10) 1 d DG U P F 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
Co1B O1B 1.986(3) . ?
Co1B O2B 2.001(3) . ?
Co1B N2D 2.079(16) . ?
Co1B N1B 2.133(6) . ?
Co1B N2B 2.169(6) . ?
Co1B N1D 2.234(16) . ?
Co1B Se2B 2.6512(8) . ?
Co1B Se1B 2.6649(8) . ?
Se1B C24B 1.911(4) . ?
Se1B C13B 1.931(5) . ?
Se2B C43B 1.904(5) . ?
Se2B C32B 1.923(5) . ?
Se3B C26B 1.885(6) . ?
Se3B C20B 1.923(5) . ?
Se3B C26D 1.929(5) . ?
Se4B C45B 1.884(6) . ?
Se4B C39B 1.910(4) . ?
Se4B C45D 1.919(5) . ?
O1B C19B 1.314(5) . ?
O2B C38B 1.295(5) . ?
N4B C25B 1.143(7) . ?
N5B C44B 1.145(7) . ?
N1B C1B 1.325(7) . ?
N1B C12B 1.351(7) . ?
N2B C10B 1.329(7) . ?
N2B C11B 1.359(7) . ?
C1B C2B 1.420(8) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.354(8) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.421(9) . ?
C3B H3BA 0.9500 . ?
C4B C12B 1.395(8) . ?
C4B C5B 1.540(9) . ?
C5B C6B 1.356(10) . ?
C5B N3B 1.478(8) . ?
C6B C7B 1.311(9) . ?
C6B H6BA 0.9500 . ?
C7B C11B 1.396(8) . ?
C7B C8B 1.397(9) . ?
C8B C9B 1.366(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.386(8) . ?
C9B H9BA 0.9500 . ?
C10B H10A 0.9500 . ?
C11B C12B 1.439(8) . ?
O3B N3B 1.193(8) . ?
O4B N3B 1.205(8) . ?
N1D C1D 1.332(15) . ?
N1D C12D 1.364(14) . ?
N2D C11D 1.333(14) . ?
N2D C10D 1.341(14) . ?
C1D C2D 1.431(15) . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.354(16) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.412(16) . ?
C3D H3DA 0.9500 . ?
C4D C12D 1.438(14) . ?
C4D C5D 1.611(15) . ?
C5D C6D 1.366(17) . ?
C5D N3D 1.520(15) . ?
C6D C7D 1.266(17) . ?
C6D H6DA 0.9500 . ?
C7D C8D 1.401(15) . ?
C7D C11D 1.418(14) . ?
C8D C9D 1.344(16) . ?
C8D H8DA 0.9500 . ?
C9D C10D 1.388(15) . ?
C9D H9DA 0.9500 . ?
C10D H10B 0.9500 . ?
C11D C12D 1.448(14) . ?
O3D N3D 1.180(15) . ?
O4D N3D 1.242(15) . ?
C13B C14B 1.376(7) . ?
C13B C18B 1.395(7) . ?
C14B C15B 1.390(8) . ?
C14B H14A 0.9500 . ?
C15B C16B 1.379(9) . ?
C15B H15A 0.9500 . ?
C16B C17B 1.358(8) . ?
C16B H16A 0.9500 . ?
C17B C18B 1.389(7) . ?
C17B H17A 0.9500 . ?
C18B H18A 0.9500 . ?
C19B C20B 1.397(6) . ?
C19B C24B 1.416(6) . ?
C20B C21B 1.376(6) . ?
C21B C22B 1.415(7) . ?
C21B H21A 0.9500 . ?
C22B C23B 1.384(7) . ?
C22B C25B 1.433(7) . ?
C23B C24B 1.387(7) . ?
C23B H23A 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27A 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28A 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29A 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30A 0.9500 . ?
C31B H31A 0.9500 . ?
C26D C27D 1.3900 . ?
C26D C31D 1.3900 . ?
C27D C28D 1.3900 . ?
C27D H27B 0.9500 . ?
C28D C29D 1.3900 . ?
C28D H28B 0.9500 . ?
C29D C30D 1.3900 . ?
C29D H29B 0.9500 . ?
C30D C31D 1.3900 . ?
C30D H30B 0.9500 . ?
C31D H31B 0.9500 . ?
C32B C33B 1.384(8) . ?
C32B C37B 1.391(7) . ?
C33B C34B 1.385(8) . ?
C33B H33A 0.9500 . ?
C34B C35B 1.396(10) . ?
C34B H34A 0.9500 . ?
C35B C36B 1.373(11) . ?
C35B H35A 0.9500 . ?
C36B C37B 1.380(9) . ?
C36B H36A 0.9500 . ?
C37B H37A 0.9500 . ?
C38B C39B 1.418(6) . ?
C38B C43B 1.425(6) . ?
C39B C40B 1.379(7) . ?
C40B C41B 1.416(7) . ?
C40B H40A 0.9500 . ?
C41B C42B 1.386(7) . ?
C41B C44B 1.435(7) . ?
C42B C43B 1.387(7) . ?
C42B H42A 0.9500 . ?
C45B C46B 1.3900 . ?
C45B C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B H46A 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47A 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48A 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49A 0.9500 . ?
C50B H50A 0.9500 . ?
C45D C46D 1.3900 . ?
C45D C50D 1.3900 . ?
C46D C47D 1.3900 . ?
C46D H46B 0.9500 . ?
C47D C48D 1.3900 . ?
C47D H47B 0.9500 . ?
C48D C49D 1.3900 . ?
C48D H48B 0.9500 . ?
C49D C50D 1.3900 . ?
C49D H49B 0.9500 . ?
C50D H50B 0.9500 . ?
Co1A O2A 1.998(3) . ?
Co1A O1A 2.000(3) . ?
Co1A N2A 2.149(4) . ?
Co1A N1A 2.152(4) . ?
Co1A Se1A 2.6230(8) . ?
Co1A Se2A 2.6316(8) . ?
Se1A C20A 1.913(4) . ?
Se1A C13A 1.924(5) . ?
Se2A C32A 1.893(6) . ?
Se2A C39A 1.909(4) . ?
Se2A C32C 1.938(5) . ?
Se3A C24A 1.907(5) . ?
Se3A C26A 1.921(5) . ?
Se4A C45A 1.911(5) . ?
Se4A C43A 1.916(5) . ?
O1A C19A 1.313(5) . ?
O2A C38A 1.291(5) . ?
O3A N3A 1.223(7) . ?
O4A N3A 1.231(7) . ?
N1A C1A 1.338(6) . ?
N1A C12A 1.346(6) . ?
N2A C10A 1.333(6) . ?
N2A C11A 1.348(6) . ?
N3A C5A 1.477(7) . ?
N4A C25A 1.132(6) . ?
C1A C2A 1.391(7) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.364(7) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.410(7) . ?
C3A H3AA 0.9500 . ?
C4A C12A 1.413(6) . ?
C4A C5A 1.445(7) . ?
C5A C6A 1.343(8) . ?
C6A C7A 1.420(7) . ?
C6A H6AA 0.9500 . ?
C7A C11A 1.402(6) . ?
C7A C8A 1.419(7) . ?
C8A C9A 1.355(7) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.394(6) . ?
C9A H9AA 0.9500 . ?
C10A H10C 0.9500 . ?
C11A C12A 1.446(6) . ?
C13A C14A 1.382(7) . ?
C13A C18A 1.389(7) . ?
C14A C15A 1.369(9) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.360(11) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.408(10) . ?
C16A H16B 0.9500 . ?
C17A C18A 1.357(8) . ?
C17A H17B 0.9500 . ?
C18A H18B 0.9500 . ?
C19A C20A 1.405(6) . ?
C19A C24A 1.418(6) . ?
C20A C21A 1.384(7) . ?
C21A C22A 1.397(6) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.407(7) . ?
C22A C25A 1.442(7) . ?
C23A C24A 1.381(7) . ?
C23A H23B 0.9500 . ?
C26A C31A 1.346(7) . ?
C26A C27A 1.392(8) . ?
C27A C28A 1.389(8) . ?
C27A H27C 0.9500 . ?
C28A C29A 1.350(10) . ?
C28A H28C 0.9500 . ?
C29A C30A 1.388(11) . ?
C29A H29C 0.9500 . ?
C30A C31A 1.419(9) . ?
C30A H30C 0.9500 . ?
C31A H31C 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33B 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34B 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35B 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36B 0.9500 . ?
C37A H37B 0.9500 . ?
C32C C33C 1.3900 . ?
C32C C37C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C37C 1.3900 . ?
C36C H36C 0.9500 . ?
C37C H37C 0.9500 . ?
C38A C39A 1.415(7) . ?
C38A C43A 1.422(6) . ?
C39A C40A 1.381(7) . ?
C40A C41A 1.397(7) . ?
C40A H40B 0.9500 . ?
C41A C44C 1.38(3) . ?
C41A C42A 1.411(7) . ?
C41A C44A 1.482(16) . ?
C42A C43A 1.375(7) . ?
C42A H42B 0.9500 . ?
C44C N5C 1.13(3) . ?
C44A N5A 1.161(16) . ?
C45A C50A 1.373(7) . ?
C45A C46A 1.401(8) . ?
C46A C47A 1.401(8) . ?
C46A H46C 0.9500 . ?
C47A C48A 1.367(10) . ?
C47A H47C 0.9500 . ?
C48A C49A 1.369(10) . ?
C48A H48C 0.9500 . ?
C49A C50A 1.417(8) . ?
C49A H49C 0.9500 . ?
C50A H50C 0.9500 . ?
C1S Cl12 1.732(13) . ?
C1S Cl11 1.769(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl21 1.716(8) . ?
C2S Cl22 1.792(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1W H1W1 0.8224 . ?
O1W H1W2 0.8324 . ?

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
O1B Co1B O2B 102.72(13) . . ?
O1B Co1B N2D 90.7(4) . . ?
O2B Co1B N2D 162.6(7) . . ?
O1B Co1B N1B 167.1(2) . . ?
O2B Co1B N1B 88.45(18) . . ?
O1B Co1B N2B 94.25(18) . . ?
O2B Co1B N2B 159.8(2) . . ?
N1B Co1B N2B 76.2(2) . . ?
O1B Co1B N1D 164.6(5) . . ?
O2B Co1B N1D 91.7(4) . . ?
N2D Co1B N1D 76.3(5) . . ?
O1B Co1B Se2B 87.33(9) . . ?
O2B Co1B Se2B 82.72(9) . . ?
N2D Co1B Se2B 87.0(8) . . ?
N1B Co1B Se2B 100.6(3) . . ?
N2B Co1B Se2B 87.2(3) . . ?
N1D Co1B Se2B 100.2(7) . . ?
O1B Co1B Se1B 82.31(9) . . ?
O2B Co1B Se1B 102.58(9) . . ?
N2D Co1B Se1B 90.0(8) . . ?
N1B Co1B Se1B 89.1(3) . . ?
N2B Co1B Se1B 90.5(3) . . ?
N1D Co1B Se1B 89.2(7) . . ?
Se2B Co1B Se1B 169.17(3) . . ?
C24B Se1B C13B 100.38(19) . . ?
C24B Se1B Co1B 89.01(14) . . ?
C13B Se1B Co1B 104.96(14) . . ?
C43B Se2B C32B 99.3(2) . . ?
C43B Se2B Co1B 89.48(14) . . ?
C32B Se2B Co1B 100.28(15) . . ?
C26B Se3B C20B 100.4(3) . . ?
C20B Se3B C26D 100.3(3) . . ?
C45B Se4B C39B 98.4(3) . . ?
C39B Se4B C45D 98.2(3) . . ?
C19B O1B Co1B 122.5(3) . . ?
C38B O2B Co1B 122.4(3) . . ?
C1B N1B C12B 118.8(6) . . ?
C1B N1B Co1B 125.9(4) . . ?
C12B N1B Co1B 115.2(4) . . ?
C10B N2B C11B 117.0(6) . . ?
C10B N2B Co1B 127.4(4) . . ?
C11B N2B Co1B 115.2(4) . . ?
N1B C1B C2B 121.6(6) . . ?
N1B C1B H1BA 119.2 . . ?
C2B C1B H1BA 119.2 . . ?
C3B C2B C1B 120.0(6) . . ?
C3B C2B H2BA 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C2B C3B C4B 119.0(6) . . ?
C2B C3B H3BA 120.5 . . ?
C4B C3B H3BA 120.5 . . ?
C12B C4B C3B 117.4(6) . . ?
C12B C4B C5B 113.5(6) . . ?
C3B C4B C5B 129.1(5) . . ?
C6B C5B N3B 114.8(6) . . ?
C6B C5B C4B 124.3(6) . . ?
N3B C5B C4B 120.7(6) . . ?
C7B C6B C5B 118.8(6) . . ?
C7B C6B H6BA 120.6 . . ?
C5B C6B H6BA 120.6 . . ?
C6B C7B C11B 121.9(6) . . ?
C6B C7B C8B 119.2(6) . . ?
C11B C7B C8B 118.4(6) . . ?
C9B C8B C7B 118.6(6) . . ?
C9B C8B H8BA 120.7 . . ?
C7B C8B H8BA 120.7 . . ?
C8B C9B C10B 119.4(6) . . ?
C8B C9B H9BA 120.3 . . ?
C10B C9B H9BA 120.3 . . ?
N2B C10B C9B 123.8(6) . . ?
N2B C10B H10A 118.1 . . ?
C9B C10B H10A 118.1 . . ?
N2B C11B C7B 122.7(6) . . ?
N2B C11B C12B 115.1(5) . . ?
C7B C11B C12B 122.3(6) . . ?
N1B C12B C4B 123.2(6) . . ?
N1B C12B C11B 118.1(5) . . ?
C4B C12B C11B 118.7(6) . . ?
O3B N3B O4B 125.6(6) . . ?
O3B N3B C5B 117.0(6) . . ?
O4B N3B C5B 117.4(6) . . ?
C1D N1D C12D 118.7(13) . . ?
C1D N1D Co1B 127.7(10) . . ?
C12D N1D Co1B 113.5(10) . . ?
C11D N2D C10D 117.8(14) . . ?
C11D N2D Co1B 116.3(10) . . ?
C10D N2D Co1B 125.7(11) . . ?
N1D C1D C2D 118.4(14) . . ?
N1D C1D H1DA 120.8 . . ?
C2D C1D H1DA 120.8 . . ?
C3D C2D C1D 119.9(14) . . ?
C3D C2D H2DA 120.1 . . ?
C1D C2D H2DA 120.1 . . ?
C2D C3D C4D 126.3(14) . . ?
C2D C3D H3DA 116.8 . . ?
C4D C3D H3DA 116.8 . . ?
C3D C4D C12D 107.9(12) . . ?
C3D C4D C5D 137.5(14) . . ?
C12D C4D C5D 110.3(11) . . ?
C6D C5D N3D 88.5(11) . . ?
C6D C5D C4D 109.0(12) . . ?
N3D C5D C4D 159.8(14) . . ?
C7D C6D C5D 113.5(16) . . ?
C7D C6D H6DA 123.3 . . ?
C5D C6D H6DA 123.3 . . ?
C6D C7D C8D 115.4(16) . . ?
C6D C7D C11D 102.7(15) . . ?
C8D C7D C11D 120.6(13) . . ?
C9D C8D C7D 118.2(14) . . ?
C9D C8D H8DA 120.9 . . ?
C7D C8D H8DA 120.9 . . ?
C8D C9D C10D 118.3(14) . . ?
C8D C9D H9DA 120.9 . . ?
C10D C9D H9DA 120.9 . . ?
N2D C10D C9D 125.0(14) . . ?
N2D C10D H10B 117.5 . . ?
C9D C10D H10B 117.5 . . ?
N2D C11D C7D 119.8(12) . . ?
N2D C11D C12D 120.3(12) . . ?
C7D C11D C12D 119.7(11) . . ?
N1D C12D C4D 128.7(12) . . ?
N1D C12D C11D 113.5(12) . . ?
C4D C12D C11D 117.7(11) . . ?
O3D N3D O4D 121.5(15) . . ?
O3D N3D C5D 115.0(14) . . ?
O4D N3D C5D 123.2(13) . . ?
C14B C13B C18B 120.8(5) . . ?
C14B C13B Se1B 122.7(4) . . ?
C18B C13B Se1B 116.5(4) . . ?
C13B C14B C15B 119.1(5) . . ?
C13B C14B H14A 120.5 . . ?
C15B C14B H14A 120.5 . . ?
C16B C15B C14B 120.3(6) . . ?
C16B C15B H15A 119.8 . . ?
C14B C15B H15A 119.8 . . ?
C17B C16B C15B 120.3(5) . . ?
C17B C16B H16A 119.9 . . ?
C15B C16B H16A 119.9 . . ?
C16B C17B C18B 120.9(5) . . ?
C16B C17B H17A 119.6 . . ?
C18B C17B H17A 119.6 . . ?
C17B C18B C13B 118.7(5) . . ?
C17B C18B H18A 120.7 . . ?
C13B C18B H18A 120.7 . . ?
O1B C19B C20B 118.3(4) . . ?
O1B C19B C24B 124.4(4) . . ?
C20B C19B C24B 117.3(4) . . ?
C21B C20B C19B 122.2(4) . . ?
C21B C20B Se3B 124.5(4) . . ?
C19B C20B Se3B 113.2(3) . . ?
C20B C21B C22B 119.3(4) . . ?
C20B C21B H21A 120.3 . . ?
C22B C21B H21A 120.3 . . ?
C23B C22B C21B 120.0(5) . . ?
C23B C22B C25B 119.8(5) . . ?
C21B C22B C25B 120.1(4) . . ?
C22B C23B C24B 119.7(5) . . ?
C22B C23B H23A 120.1 . . ?
C24B C23B H23A 120.1 . . ?
C23B C24B C19B 121.5(4) . . ?
C23B C24B Se1B 120.9(3) . . ?
C19B C24B Se1B 117.5(3) . . ?
N4B C25B C22B 178.3(6) . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B Se3B 125.2(5) . . ?
C31B C26B Se3B 114.8(5) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27A 120.0 . . ?
C28B C27B H27A 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28A 120.0 . . ?
C29B C28B H28A 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29A 120.0 . . ?
C30B C29B H29A 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30A 120.0 . . ?
C29B C30B H30A 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31A 120.0 . . ?
C26B C31B H31A 120.0 . . ?
C27D C26D C31D 120.0 . . ?
C27D C26D Se3B 115.0(5) . . ?
C31D C26D Se3B 124.8(5) . . ?
C28D C27D C26D 120.0 . . ?
C28D C27D H27B 120.0 . . ?
C26D C27D H27B 120.0 . . ?
C27D C28D C29D 120.0 . . ?
C27D C28D H28B 120.0 . . ?
C29D C28D H28B 120.0 . . ?
C28D C29D C30D 120.0 . . ?
C28D C29D H29B 120.0 . . ?
C30D C29D H29B 120.0 . . ?
C31D C30D C29D 120.0 . . ?
C31D C30D H30B 120.0 . . ?
C29D C30D H30B 120.0 . . ?
C30D C31D C26D 120.0 . . ?
C30D C31D H31B 120.0 . . ?
C26D C31D H31B 120.0 . . ?
C33B C32B C37B 120.9(5) . . ?
C33B C32B Se2B 122.1(4) . . ?
C37B C32B Se2B 116.9(4) . . ?
C32B C33B C34B 119.7(6) . . ?
C32B C33B H33A 120.1 . . ?
C34B C33B H33A 120.1 . . ?
C33B C34B C35B 119.1(7) . . ?
C33B C34B H34A 120.5 . . ?
C35B C34B H34A 120.5 . . ?
C36B C35B C34B 120.9(7) . . ?
C36B C35B H35A 119.6 . . ?
C34B C35B H35A 119.6 . . ?
C35B C36B C37B 120.2(6) . . ?
C35B C36B H36A 119.9 . . ?
C37B C36B H36A 119.9 . . ?
C36B C37B C32B 119.3(6) . . ?
C36B C37B H37A 120.4 . . ?
C32B C37B H37A 120.4 . . ?
O2B C38B C39B 119.5(4) . . ?
O2B C38B C43B 124.9(4) . . ?
C39B C38B C43B 115.5(4) . . ?
C40B C39B C38B 122.6(4) . . ?
C40B C39B Se4B 124.1(3) . . ?
C38B C39B Se4B 113.3(3) . . ?
C39B C40B C41B 119.6(4) . . ?
C39B C40B H40A 120.2 . . ?
C41B C40B H40A 120.2 . . ?
C42B C41B C40B 119.8(5) . . ?
C42B C41B C44B 120.2(5) . . ?
C40B C41B C44B 120.0(4) . . ?
C41B C42B C43B 119.7(4) . . ?
C41B C42B H42A 120.2 . . ?
C43B C42B H42A 120.2 . . ?
C42B C43B C38B 122.8(4) . . ?
C42B C43B Se2B 119.5(3) . . ?
C38B C43B Se2B 117.6(3) . . ?
N5B C44B C41B 178.1(6) . . ?
C46B C45B C50B 120.0 . . ?
C46B C45B Se4B 116.5(4) . . ?
C50B C45B Se4B 123.5(4) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46A 120.0 . . ?
C47B C46B H46A 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47A 120.0 . . ?
C46B C47B H47A 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48A 120.0 . . ?
C49B C48B H48A 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49A 120.0 . . ?
C48B C49B H49A 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50A 120.0 . . ?
C45B C50B H50A 120.0 . . ?
C46D C45D C50D 120.0 . . ?
C46D C45D Se4B 123.7(4) . . ?
C50D C45D Se4B 116.3(4) . . ?
C45D C46D C47D 120.0 . . ?
C45D C46D H46B 120.0 . . ?
C47D C46D H46B 120.0 . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D H47B 120.0 . . ?
C46D C47D H47B 120.0 . . ?
C47D C48D C49D 120.0 . . ?
C47D C48D H48B 120.0 . . ?
C49D C48D H48B 120.0 . . ?
C48D C49D C50D 120.0 . . ?
C48D C49D H49B 120.0 . . ?
C50D C49D H49B 120.0 . . ?
C49D C50D C45D 120.0 . . ?
C49D C50D H50B 120.0 . . ?
C45D C50D H50B 120.0 . . ?
O2A Co1A O1A 105.42(13) . . ?
O2A Co1A N2A 92.78(13) . . ?
O1A Co1A N2A 159.87(14) . . ?
O2A Co1A N1A 165.00(14) . . ?
O1A Co1A N1A 87.40(13) . . ?
N2A Co1A N1A 75.97(14) . . ?
O2A Co1A Se1A 87.48(10) . . ?
O1A Co1A Se1A 83.28(9) . . ?
N2A Co1A Se1A 89.09(10) . . ?
N1A Co1A Se1A 102.00(11) . . ?
O2A Co1A Se2A 82.54(10) . . ?
O1A Co1A Se2A 101.09(10) . . ?
N2A Co1A Se2A 89.58(10) . . ?
N1A Co1A Se2A 87.42(11) . . ?
Se1A Co1A Se2A 169.85(3) . . ?
C20A Se1A C13A 99.8(2) . . ?
C20A Se1A Co1A 89.51(15) . . ?
C13A Se1A Co1A 99.30(15) . . ?
C32A Se2A C39A 101.5(3) . . ?
C39A Se2A C32C 97.9(3) . . ?
C32A Se2A Co1A 103.9(3) . . ?
C39A Se2A Co1A 88.96(15) . . ?
C32C Se2A Co1A 105.5(2) . . ?
C24A Se3A C26A 98.1(2) . . ?
C45A Se4A C43A 98.5(2) . . ?
C19A O1A Co1A 122.0(3) . . ?
C38A O2A Co1A 122.8(3) . . ?
C1A N1A C12A 117.4(4) . . ?
C1A N1A Co1A 126.8(3) . . ?
C12A N1A Co1A 115.6(3) . . ?
C10A N2A C11A 117.5(4) . . ?
C10A N2A Co1A 127.1(3) . . ?
C11A N2A Co1A 115.3(3) . . ?
O3A N3A O4A 124.0(5) . . ?
O3A N3A C5A 118.3(5) . . ?
O4A N3A C5A 117.7(5) . . ?
N1A C1A C2A 122.9(5) . . ?
N1A C1A H1AA 118.5 . . ?
C2A C1A H1AA 118.5 . . ?
C3A C2A C1A 120.3(4) . . ?
C3A C2A H2AA 119.9 . . ?
C1A C2A H2AA 119.9 . . ?
C2A C3A C4A 118.5(4) . . ?
C2A C3A H3AA 120.7 . . ?
C4A C3A H3AA 120.7 . . ?
C3A C4A C12A 117.5(4) . . ?
C3A C4A C5A 127.1(4) . . ?
C12A C4A C5A 115.5(4) . . ?
C6A C5A C4A 124.1(5) . . ?
C6A C5A N3A 116.6(5) . . ?
C4A C5A N3A 119.2(5) . . ?
C5A C6A C7A 120.5(5) . . ?
C5A C6A H6AA 119.7 . . ?
C7A C6A H6AA 119.7 . . ?
C11A C7A C8A 118.0(4) . . ?
C11A C7A C6A 118.3(5) . . ?
C8A C7A C6A 123.5(5) . . ?
C9A C8A C7A 118.5(5) . . ?
C9A C8A H8AA 120.7 . . ?
C7A C8A H8AA 120.7 . . ?
C8A C9A C10A 119.6(4) . . ?
C8A C9A H9AA 120.2 . . ?
C10A C9A H9AA 120.2 . . ?
N2A C10A C9A 123.6(4) . . ?
N2A C10A H10C 118.2 . . ?
C9A C10A H10C 118.2 . . ?
N2A C11A C7A 122.8(4) . . ?
N2A C11A C12A 116.8(4) . . ?
C7A C11A C12A 120.4(4) . . ?
N1A C12A C4A 123.3(4) . . ?
N1A C12A C11A 116.1(4) . . ?
C4A C12A C11A 120.6(4) . . ?
C14A C13A C18A 120.6(5) . . ?
C14A C13A Se1A 116.6(4) . . ?
C18A C13A Se1A 122.7(4) . . ?
C15A C14A C13A 120.0(6) . . ?
C15A C14A H14B 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C16A C15A C14A 119.9(6) . . ?
C16A C15A H15B 120.0 . . ?
C14A C15A H15B 120.0 . . ?
C15A C16A C17A 120.3(6) . . ?
C15A C16A H16B 119.9 . . ?
C17A C16A H16B 119.9 . . ?
C18A C17A C16A 120.0(7) . . ?
C18A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C17A C18A C13A 119.1(5) . . ?
C17A C18A H18B 120.4 . . ?
C13A C18A H18B 120.4 . . ?
O1A C19A C20A 124.2(4) . . ?
O1A C19A C24A 119.1(4) . . ?
C20A C19A C24A 116.7(4) . . ?
C21A C20A C19A 122.4(4) . . ?
C21A C20A Se1A 119.3(3) . . ?
C19A C20A Se1A 118.2(4) . . ?
C20A C21A C22A 119.7(4) . . ?
C20A C21A H21B 120.2 . . ?
C22A C21A H21B 120.2 . . ?
C21A C22A C23A 119.6(4) . . ?
C21A C22A C25A 119.6(4) . . ?
C23A C22A C25A 120.7(4) . . ?
C24A C23A C22A 119.8(4) . . ?
C24A C23A H23B 120.1 . . ?
C22A C23A H23B 120.1 . . ?
C23A C24A C19A 121.8(4) . . ?
C23A C24A Se3A 123.4(3) . . ?
C19A C24A Se3A 114.7(3) . . ?
N4A C25A C22A 178.9(6) . . ?
C31A C26A C27A 121.3(5) . . ?
C31A C26A Se3A 119.6(4) . . ?
C27A C26A Se3A 119.1(4) . . ?
C28A C27A C26A 119.2(6) . . ?
C28A C27A H27C 120.4 . . ?
C26A C27A H27C 120.4 . . ?
C29A C28A C27A 120.5(6) . . ?
C29A C28A H28C 119.7 . . ?
C27A C28A H28C 119.7 . . ?
C28A C29A C30A 120.4(6) . . ?
C28A C29A H29C 119.8 . . ?
C30A C29A H29C 119.8 . . ?
C29A C30A C31A 119.4(6) . . ?
C29A C30A H30C 120.3 . . ?
C31A C30A H30C 120.3 . . ?
C26A C31A C30A 119.0(6) . . ?
C26A C31A H31C 120.5 . . ?
C30A C31A H31C 120.5 . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A Se2A 113.7(4) . . ?
C37A C32A Se2A 126.1(4) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34B 120.0 . . ?
C35A C34A H34B 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35B 120.0 . . ?
C36A C35A H35B 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36B 120.0 . . ?
C35A C36A H36B 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37B 120.0 . . ?
C32A C37A H37B 120.0 . . ?
C33C C32C C37C 120.0 . . ?
C33C C32C Se2A 119.6(4) . . ?
C37C C32C Se2A 120.4(4) . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C36C C37C C32C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C32C C37C H37C 120.0 . . ?
O2A C38A C39A 124.2(4) . . ?
O2A C38A C43A 120.3(4) . . ?
C39A C38A C43A 115.5(4) . . ?
C40A C39A C38A 123.1(4) . . ?
C40A C39A Se2A 119.4(4) . . ?
C38A C39A Se2A 117.5(3) . . ?
C39A C40A C41A 119.0(5) . . ?
C39A C40A H40B 120.5 . . ?
C41A C40A H40B 120.5 . . ?
C44C C41A C40A 121.1(15) . . ?
C44C C41A C42A 117.9(14) . . ?
C40A C41A C42A 120.3(5) . . ?
C40A C41A C44A 118.1(8) . . ?
C42A C41A C44A 120.9(8) . . ?
C43A C42A C41A 119.2(4) . . ?
C43A C42A H42B 120.4 . . ?
C41A C42A H42B 120.4 . . ?
C42A C43A C38A 122.8(4) . . ?
C42A C43A Se4A 124.3(4) . . ?
C38A C43A Se4A 112.8(3) . . ?
N5C C44C C41A 176(3) . . ?
N5A C44A C41A 176.3(15) . . ?
C50A C45A C46A 119.7(5) . . ?
C50A C45A Se4A 120.9(4) . . ?
C46A C45A Se4A 119.5(4) . . ?
C47A C46A C45A 120.0(6) . . ?
C47A C46A H46C 120.0 . . ?
C45A C46A H46C 120.0 . . ?
C48A C47A C46A 120.1(6) . . ?
C48A C47A H47C 120.0 . . ?
C46A C47A H47C 120.0 . . ?
C47A C48A C49A 120.3(6) . . ?
C47A C48A H48C 119.9 . . ?
C49A C48A H48C 119.9 . . ?
C48A C49A C50A 120.7(6) . . ?
C48A C49A H49C 119.7 . . ?
C50A C49A H49C 119.7 . . ?
C45A C50A C49A 119.3(6) . . ?
C45A C50A H50C 120.4 . . ?
C49A C50A H50C 120.4 . . ?
Cl12 C1S Cl11 111.4(7) . . ?
Cl12 C1S H1SA 109.3 . . ?
Cl11 C1S H1SA 109.3 . . ?
Cl12 C1S H1SB 109.3 . . ?
Cl11 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl21 C2S Cl22 113.1(4) . . ?
Cl21 C2S H2SA 109.0 . . ?
Cl22 C2S H2SA 109.0 . . ?
Cl21 C2S H2SB 109.0 . . ?
Cl22 C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
H1W1 O1W H1W2 103.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12B N1B C1B C2B 0.8(14) . . . . ?
Co1B N1B C1B C2B 178.9(6) . . . . ?
N1B C1B C2B C3B -1.3(13) . . . . ?
C1B C2B C3B C4B 0.4(11) . . . . ?
C2B C3B C4B C12B 1.0(12) . . . . ?
C2B C3B C4B C5B -179.2(7) . . . . ?
C12B C4B C5B C6B 4.4(12) . . . . ?
C3B C4B C5B C6B -175.4(8) . . . . ?
C12B C4B C5B N3B -170.3(8) . . . . ?
C3B C4B C5B N3B 9.9(12) . . . . ?
N3B C5B C6B C7B 174.6(7) . . . . ?
C4B C5B C6B C7B -0.4(12) . . . . ?
C5B C6B C7B C11B -6.4(13) . . . . ?
C5B C6B C7B C8B -178.1(7) . . . . ?
C6B C7B C8B C9B 172.4(8) . . . . ?
C11B C7B C8B C9B 0.4(12) . . . . ?
C7B C8B C9B C10B -2.0(12) . . . . ?
C11B N2B C10B C9B 0.5(15) . . . . ?
Co1B N2B C10B C9B 172.4(7) . . . . ?
C8B C9B C10B N2B 1.6(14) . . . . ?
C10B N2B C11B C7B -2.2(15) . . . . ?
Co1B N2B C11B C7B -175.1(7) . . . . ?
C10B N2B C11B C12B 178.5(9) . . . . ?
Co1B N2B C11B C12B 5.6(12) . . . . ?
C6B C7B C11B N2B -170.0(9) . . . . ?
C8B C7B C11B N2B 1.8(14) . . . . ?
C6B C7B C11B C12B 9.2(14) . . . . ?
C8B C7B C11B C12B -179.0(9) . . . . ?
C1B N1B C12B C4B 0.7(16) . . . . ?
Co1B N1B C12B C4B -177.6(8) . . . . ?
C1B N1B C12B C11B -179.0(9) . . . . ?
Co1B N1B C12B C11B 2.7(13) . . . . ?
C3B C4B C12B N1B -1.6(14) . . . . ?
C5B C4B C12B N1B 178.6(9) . . . . ?
C3B C4B C12B C11B 178.1(8) . . . . ?
C5B C4B C12B C11B -1.7(13) . . . . ?
N2B C11B C12B N1B -5.6(14) . . . . ?
C7B C11B C12B N1B 175.1(9) . . . . ?
N2B C11B C12B C4B 174.7(9) . . . . ?
C7B C11B C12B C4B -4.6(15) . . . . ?
C6B C5B N3B O3B -137.0(8) . . . . ?
C4B C5B N3B O3B 38.2(10) . . . . ?
C6B C5B N3B O4B 40.3(10) . . . . ?
C4B C5B N3B O4B -144.5(7) . . . . ?
C12D N1D C1D C2D -1(4) . . . . ?
Co1B N1D C1D C2D -179.5(18) . . . . ?
N1D C1D C2D C3D 1(3) . . . . ?
C1D C2D C3D C4D -1(3) . . . . ?
C2D C3D C4D C12D 1(3) . . . . ?
C2D C3D C4D C5D 155(2) . . . . ?
C3D C4D C5D C6D -141(2) . . . . ?
C12D C4D C5D C6D 11(3) . . . . ?
C3D C4D C5D N3D 7(7) . . . . ?
C12D C4D C5D N3D 160(5) . . . . ?
N3D C5D C6D C7D 124.5(16) . . . . ?
C4D C5D C6D C7D -66(2) . . . . ?
C5D C6D C7D C8D -147.2(17) . . . . ?
C5D C6D C7D C11D 79.6(19) . . . . ?
C6D C7D C8D C9D -130(2) . . . . ?
C11D C7D C8D C9D -6(3) . . . . ?
C7D C8D C9D C10D 4(3) . . . . ?
C11D N2D C10D C9D -1(4) . . . . ?
Co1B N2D C10D C9D 174(2) . . . . ?
C8D C9D C10D N2D -1(4) . . . . ?
C10D N2D C11D C7D -1(4) . . . . ?
Co1B N2D C11D C7D -176.0(18) . . . . ?
C10D N2D C11D C12D 174(3) . . . . ?
Co1B N2D C11D C12D 0(4) . . . . ?
C6D C7D C11D N2D 134(2) . . . . ?
C8D C7D C11D N2D 4(4) . . . . ?
C6D C7D C11D C12D -41(3) . . . . ?
C8D C7D C11D C12D -171(2) . . . . ?
C1D N1D C12D C4D 2(5) . . . . ?
Co1B N1D C12D C4D -180(2) . . . . ?
C1D N1D C12D C11D -179(3) . . . . ?
Co1B N1D C12D C11D 0(3) . . . . ?
C3D C4D C12D N1D -2(4) . . . . ?
C5D C4D C12D N1D -163(3) . . . . ?
C3D C4D C12D C11D 179(2) . . . . ?
C5D C4D C12D C11D 18(3) . . . . ?
N2D C11D C12D N1D 0(4) . . . . ?
C7D C11D C12D N1D 176(2) . . . . ?
N2D C11D C12D C4D -180(3) . . . . ?
C7D C11D C12D C4D -4(4) . . . . ?
C6D C5D N3D O3D -178.2(19) . . . . ?
C4D C5D N3D O3D 31(6) . . . . ?
C6D C5D N3D O4D 8(2) . . . . ?
C4D C5D N3D O4D -142(5) . . . . ?
C18B C13B C14B C15B 1.1(8) . . . . ?
Se1B C13B C14B C15B 177.6(4) . . . . ?
C13B C14B C15B C16B -1.0(9) . . . . ?
C14B C15B C16B C17B 0.7(9) . . . . ?
C15B C16B C17B C18B -0.4(9) . . . . ?
C16B C17B C18B C13B 0.5(8) . . . . ?
C14B C13B C18B C17B -0.8(7) . . . . ?
Se1B C13B C18B C17B -177.6(4) . . . . ?
Co1B O1B C19B C20B -160.6(3) . . . . ?
Co1B O1B C19B C24B 18.4(6) . . . . ?
O1B C19B C20B C21B 178.5(4) . . . . ?
C24B C19B C20B C21B -0.6(7) . . . . ?
O1B C19B C20B Se3B 1.9(5) . . . . ?
C24B C19B C20B Se3B -177.1(3) . . . . ?
C19B C20B C21B C22B -0.5(7) . . . . ?
Se3B C20B C21B C22B 175.6(4) . . . . ?
C20B C21B C22B C23B 0.6(7) . . . . ?
C20B C21B C22B C25B -176.4(5) . . . . ?
C21B C22B C23B C24B 0.5(7) . . . . ?
C25B C22B C23B C24B 177.5(5) . . . . ?
C22B C23B C24B C19B -1.7(7) . . . . ?
C22B C23B C24B Se1B -179.2(4) . . . . ?
O1B C19B C24B C23B -177.3(4) . . . . ?
C20B C19B C24B C23B 1.7(7) . . . . ?
O1B C19B C24B Se1B 0.3(6) . . . . ?
C20B C19B C24B Se1B 179.3(3) . . . . ?
C20B Se3B C26B C27B -96.8(5) . . . . ?
C20B Se3B C26B C31B 85.8(4) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
Se3B C26B C27B C28B -177.2(6) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
Se3B C26B C31B C30B 177.5(6) . . . . ?
C31D C26D C27D C28D 0.0 . . . . ?
Se3B C26D C27D C28D -174.3(5) . . . . ?
C26D C27D C28D C29D 0.0 . . . . ?
C27D C28D C29D C30D 0.0 . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C29D C30D C31D C26D 0.0 . . . . ?
C27D C26D C31D C30D 0.0 . . . . ?
Se3B C26D C31D C30D 173.7(6) . . . . ?
C37B C32B C33B C34B -0.5(8) . . . . ?
Se2B C32B C33B C34B 175.5(4) . . . . ?
C32B C33B C34B C35B -0.1(9) . . . . ?
C33B C34B C35B C36B -0.3(11) . . . . ?
C34B C35B C36B C37B 1.3(11) . . . . ?
C35B C36B C37B C32B -1.8(10) . . . . ?
C33B C32B C37B C36B 1.4(8) . . . . ?
Se2B C32B C37B C36B -174.8(5) . . . . ?
Co1B O2B C38B C39B -161.5(3) . . . . ?
Co1B O2B C38B C43B 16.1(6) . . . . ?
O2B C38B C39B C40B 179.2(4) . . . . ?
C43B C38B C39B C40B 1.4(7) . . . . ?
O2B C38B C39B Se4B 1.1(5) . . . . ?
C43B C38B C39B Se4B -176.7(3) . . . . ?
C38B C39B C40B C41B -1.7(7) . . . . ?
Se4B C39B C40B C41B 176.3(4) . . . . ?
C39B C40B C41B C42B 1.7(7) . . . . ?
C39B C40B C41B C44B -178.2(5) . . . . ?
C40B C41B C42B C43B -1.4(8) . . . . ?
C44B C41B C42B C43B 178.4(5) . . . . ?
C41B C42B C43B C38B 1.2(8) . . . . ?
C41B C42B C43B Se2B -176.2(4) . . . . ?
O2B C38B C43B C42B -178.8(4) . . . . ?
C39B C38B C43B C42B -1.2(7) . . . . ?
O2B C38B C43B Se2B -1.4(6) . . . . ?
C39B C38B C43B Se2B 176.3(3) . . . . ?
C39B Se4B C45B C46B 112.4(4) . . . . ?
C39B Se4B C45B C50B -69.7(4) . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
Se4B C45B C46B C47B 178.0(5) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C45B 0.0 . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
Se4B C45B C50B C49B -177.8(5) . . . . ?
C50D C45D C46D C47D 0.0 . . . . ?
Se4B C45D C46D C47D -179.8(5) . . . . ?
C45D C46D C47D C48D 0.0 . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C48D C49D C50D C45D 0.0 . . . . ?
C46D C45D C50D C49D 0.0 . . . . ?
Se4B C45D C50D C49D 179.8(5) . . . . ?
C12A N1A C1A C2A -0.8(7) . . . . ?
Co1A N1A C1A C2A -176.0(4) . . . . ?
N1A C1A C2A C3A 2.1(8) . . . . ?
C1A C2A C3A C4A -0.9(8) . . . . ?
C2A C3A C4A C12A -1.4(7) . . . . ?
C2A C3A C4A C5A 178.9(5) . . . . ?
C3A C4A C5A C6A 173.9(6) . . . . ?
C12A C4A C5A C6A -5.9(8) . . . . ?
C3A C4A C5A N3A -8.7(9) . . . . ?
C12A C4A C5A N3A 171.5(5) . . . . ?
O3A N3A C5A C6A 149.0(6) . . . . ?
O4A N3A C5A C6A -29.4(8) . . . . ?
O3A N3A C5A C4A -28.6(8) . . . . ?
O4A N3A C5A C4A 153.1(6) . . . . ?
C4A C5A C6A C7A 3.8(10) . . . . ?
N3A C5A C6A C7A -173.6(6) . . . . ?
C5A C6A C7A C11A 3.1(9) . . . . ?
C5A C6A C7A C8A 178.6(6) . . . . ?
C11A C7A C8A C9A 1.1(8) . . . . ?
C6A C7A C8A C9A -174.4(6) . . . . ?
C7A C8A C9A C10A 0.8(8) . . . . ?
C11A N2A C10A C9A 0.0(7) . . . . ?
Co1A N2A C10A C9A -176.2(4) . . . . ?
C8A C9A C10A N2A -1.4(8) . . . . ?
C10A N2A C11A C7A 2.1(7) . . . . ?
Co1A N2A C11A C7A 178.7(4) . . . . ?
C10A N2A C11A C12A -177.2(4) . . . . ?
Co1A N2A C11A C12A -0.6(5) . . . . ?
C8A C7A C11A N2A -2.6(8) . . . . ?
C6A C7A C11A N2A 173.1(5) . . . . ?
C8A C7A C11A C12A 176.7(5) . . . . ?
C6A C7A C11A C12A -7.6(8) . . . . ?
C1A N1A C12A C4A -1.7(7) . . . . ?
Co1A N1A C12A C4A 174.1(4) . . . . ?
C1A N1A C12A C11A 179.7(4) . . . . ?
Co1A N1A C12A C11A -4.6(5) . . . . ?
C3A C4A C12A N1A 2.8(7) . . . . ?
C5A C4A C12A N1A -177.5(5) . . . . ?
C3A C4A C12A C11A -178.6(5) . . . . ?
C5A C4A C12A C11A 1.2(7) . . . . ?
N2A C11A C12A N1A 3.5(6) . . . . ?
C7A C11A C12A N1A -175.9(5) . . . . ?
N2A C11A C12A C4A -175.3(4) . . . . ?
C7A C11A C12A C4A 5.4(7) . . . . ?
C18A C13A C14A C15A 0.1(9) . . . . ?
Se1A C13A C14A C15A 176.4(5) . . . . ?
C13A C14A C15A C16A 1.7(11) . . . . ?
C14A C15A C16A C17A -1.7(12) . . . . ?
C15A C16A C17A C18A -0.1(12) . . . . ?
C16A C17A C18A C13A 1.9(10) . . . . ?
C14A C13A C18A C17A -1.9(9) . . . . ?
Se1A C13A C18A C17A -178.0(5) . . . . ?
Co1A O1A C19A C20A -16.6(6) . . . . ?
Co1A O1A C19A C24A 161.5(3) . . . . ?
O1A C19A C20A C21A 179.0(4) . . . . ?
C24A C19A C20A C21A 0.9(7) . . . . ?
O1A C19A C20A Se1A 2.4(6) . . . . ?
C24A C19A C20A Se1A -175.8(3) . . . . ?
C19A C20A C21A C22A 0.1(7) . . . . ?
Se1A C20A C21A C22A 176.7(3) . . . . ?
C20A C21A C22A C23A -0.7(7) . . . . ?
C20A C21A C22A C25A -179.5(4) . . . . ?
C21A C22A C23A C24A 0.4(7) . . . . ?
C25A C22A C23A C24A 179.2(4) . . . . ?
C22A C23A C24A C19A 0.6(7) . . . . ?
C22A C23A C24A Se3A -175.6(3) . . . . ?
O1A C19A C24A C23A -179.4(4) . . . . ?
C20A C19A C24A C23A -1.2(6) . . . . ?
O1A C19A C24A Se3A -3.0(5) . . . . ?
C20A C19A C24A Se3A 175.3(3) . . . . ?
C31A C26A C27A C28A 0.9(8) . . . . ?
Se3A C26A C27A C28A -179.3(4) . . . . ?
C26A C27A C28A C29A -1.3(9) . . . . ?
C27A C28A C29A C30A 1.1(10) . . . . ?
C28A C29A C30A C31A -0.5(11) . . . . ?
C27A C26A C31A C30A -0.3(8) . . . . ?
Se3A C26A C31A C30A 179.9(5) . . . . ?
C29A C30A C31A C26A 0.0(10) . . . . ?
C39A Se2A C32A C33A 170.8(4) . . . . ?
Co1A Se2A C32A C33A 79.0(4) . . . . ?
C39A Se2A C32A C37A -14.3(5) . . . . ?
Co1A Se2A C32A C37A -106.1(5) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
Se2A C32A C33A C34A 175.2(5) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
Se2A C32A C37A C36A -174.5(6) . . . . ?
C37C C32C C33C C34C 0.0 . . . . ?
Se2A C32C C33C C34C 178.8(5) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C C37C 0.0 . . . . ?
C35C C36C C37C C32C 0.0 . . . . ?
C33C C32C C37C C36C 0.0 . . . . ?
Se2A C32C C37C C36C -178.8(5) . . . . ?
Co1A O2A C38A C39A -12.5(6) . . . . ?
Co1A O2A C38A C43A 166.4(3) . . . . ?
O2A C38A C39A C40A 175.0(5) . . . . ?
C43A C38A C39A C40A -3.9(7) . . . . ?
O2A C38A C39A Se2A -6.6(6) . . . . ?
C43A C38A C39A Se2A 174.5(3) . . . . ?
C38A C39A C40A C41A 2.8(8) . . . . ?
Se2A C39A C40A C41A -175.5(4) . . . . ?
C39A C40A C41A C44C 169.7(16) . . . . ?
C39A C40A C41A C42A -0.1(8) . . . . ?
C39A C40A C41A C44A -170.3(8) . . . . ?
C44C C41A C42A C43A -171.5(16) . . . . ?
C40A C41A C42A C43A -1.4(8) . . . . ?
C44A C41A C42A C43A 168.6(8) . . . . ?
C41A C42A C43A C38A 0.2(8) . . . . ?
C41A C42A C43A Se4A -175.5(4) . . . . ?
O2A C38A C43A C42A -176.7(4) . . . . ?
C39A C38A C43A C42A 2.3(7) . . . . ?
O2A C38A C43A Se4A -0.5(5) . . . . ?
C39A C38A C43A Se4A 178.5(3) . . . . ?
C50A C45A C46A C47A 0.6(9) . . . . ?
Se4A C45A C46A C47A -179.6(5) . . . . ?
C45A C46A C47A C48A -0.2(9) . . . . ?
C46A C47A C48A C49A 0.5(10) . . . . ?
C47A C48A C49A C50A -1.2(10) . . . . ?
C46A C45A C50A C49A -1.2(8) . . . . ?
Se4A C45A C50A C49A 178.9(4) . . . . ?
C48A C49A C50A C45A 1.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1B^a H1BA^a O2B 0.95 2.51 3.029(7) 114.4 . yes
C6B^a H6BA^a Se4A 0.95 3.01 3.920(7) 160.7 . yes
C9B^a H9BA^a Se3A 0.95 3.01 3.605(7) 122.2 . yes
C9B^a H9BA^a O1A 0.95 2.59 3.189(8) 121.7 . yes
C9D^b H9DA^b Se3A 0.95 2.82 3.402(19) 120.4 . yes
C10D^b H10B^b O1B 0.95 2.49 3.045(16) 117.0 . yes
C27B^a H27A^a O3B^a 0.95 2.63 3.311(11) 128.6 1_455 yes
C31B^a H31A^a N4B 0.95 2.67 3.461(11) 141.3 2_666 yes
C42B H42A Cl11 0.95 2.78 3.342(6) 119.1 2_665 yes
C1A H1AA Se3A 0.95 3.10 4.051(5) 176.5 . yes
C1A H1AA O1A 0.95 2.50 3.027(6) 115.2 . yes
C6A H6AA Se3B 0.95 3.05 3.976(6) 166.7 1_545 yes
C9A H9AA Se4B 0.95 3.09 3.672(5) 120.9 1_545 yes
C9A H9AA O2B 0.95 2.65 3.273(6) 123.7 1_545 yes
C1S H1SB O4A 0.99 2.61 3.156(14) 115.0 1_565 yes

_refine_diff_density_max         1.750
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.121





