#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:37:04 +0300 (Fri, 05 May 2023) $
#$Revision: 283225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711738.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711738
loop_
_publ_author_name
'Upadhyay, Aditya'
'Kanika, ?'
'Mandhar, Yogesh'
'Batabyal, Monojit'
'Raju, Saravanan'
'Jaiswal, Svastik'
'Butcher, Ray J.'
'Kumar, Sangit'
_publ_section_title
;
 Synthesis of cobalt(II) phenolate selenoether complexes to mimic
 hydrogenase-like activity for hydrogen gas production.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              159
_journal_page_last               174
_journal_paper_doi               10.1039/d2dt02820d
_journal_volume                  52
_journal_year                    2022
_chemical_formula_moiety         'C50 H33 Co N3 O6 Se4'
_chemical_formula_sum            'C50 H33 Co N3 O6 Se4'
_chemical_formula_weight         1146.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.127(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8263(16)
_cell_length_b                   20.483(2)
_cell_length_c                   21.107(2)
_cell_measurement_reflns_used    4904
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.23
_cell_volume                     5353.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3013
_diffrn_reflns_av_unetI/netI     0.2663
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9676
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     1030
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2070
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4358
_reflns_number_total             9676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02820d2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7711737--7711740.cif.'
_cod_original_cell_volume        5353.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711738
_shelx_shelxl_version_number     2018/3
_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'
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
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'
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_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_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
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) . . . . ?
