#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:37:04 +0300 (Fri, 05 May 2023) $
#$Revision: 283225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711740.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_7711740
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
;
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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                93.261(4)
_cell_angle_beta                 94.806(4)
_cell_angle_gamma                90.356(4)
_cell_formula_units_Z            1
_cell_length_a                   12.9661(13)
_cell_length_b                   17.2755(18)
_cell_length_c                   21.367(2)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.36
_cell_volume                     4761.3(8)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101535
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.976
_diffrn_reflns_theta_min         1.980
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2378
_exptl_crystal_size_max          0.0125
_exptl_crystal_size_mid          0.0121
_exptl_crystal_size_min          0.0112
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         22623
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+9.2833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16083
_reflns_number_total             22623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02820d2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7711737--7711740.cif.'
_cod_original_cell_volume        4761.3(9)
_cod_database_code               7711740
_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, -y, -z'
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
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'
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_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_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
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) . . . . ?
