#------------------------------------------------------------------------------
#$Date: 2024-12-05 22:12:34 +0200 (Thu, 05 Dec 2024) $
#$Revision: 296233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160285.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_7160285
loop_
_publ_author_name
'Doig, Adrian I.'
'Sands, Kai N.'
'Boongaling, Bienca'
'Zhou, Wen'
'Back, Thomas G.'
_publ_section_title
;
 Synthesis, antioxidant and structural properties of modified ebselen
 derivatives and conjugates.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8881
_journal_page_last               8897
_journal_paper_doi               10.1039/d4ob01400f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C20 H13 N2 O2 Se, C24 H20 P, 0.4(H2 O)'
_chemical_formula_sum            'C44 H33.8 N2 O2.4 P Se'
_chemical_formula_weight         738.86
_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     iterative
_audit_creation_date             2024-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.4720(10)
_cell_angle_beta                 90.4550(10)
_cell_angle_gamma                103.3810(10)
_cell_formula_units_Z            4
_cell_length_a                   13.1170(5)
_cell_length_b                   16.3872(7)
_cell_length_c                   16.8435(7)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.26
_cell_volume                     3521.9(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27309
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8961.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12196
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+0.7938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8816
_reflns_number_total             12196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01400f2.cif
_cod_data_source_block           mo_20240229advi053_0m
_cod_original_formula_sum        'C44 H33.80 N2 O2.40 P Se'
_cod_database_code               7160285
_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.
;
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.85 with sigma of 0.01
 C20-H7A
 3.569 with sigma of 0.01
 C20-H7B
 4.407 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim O7: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
within 2A
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O7)=Sof(H7A)=Sof(H7B)=0.3*(1-FVAR(2))
 Sof(O6)=Sof(H6A)=Sof(H6B)=0.3*FVAR(2)
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
5.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Se1 Se 0.21987(2) 0.69649(2) -0.19667(2) 0.02823(9) Uani 1 1 d . . . . .
Se2 Se 0.22125(2) 0.20150(2) 0.69695(2) 0.03467(10) Uani 1 1 d . . . . .
P1 P 0.74803(6) 0.58944(5) 0.09565(5) 0.0289(2) Uani 1 1 d . . . . .
P2 P -0.22723(6) 0.10614(5) 0.40834(5) 0.0310(2) Uani 1 1 d . . . . .
O1 O -0.08807(17) 0.69695(16) -0.12617(14) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.46583(17) 0.84480(14) -0.06659(13) 0.0407(6) Uani 1 1 d . . . . .
O3 O 0.42114(18) 0.35367(16) 0.53590(13) 0.0434(6) Uani 1 1 d . . . . .
O4 O -0.09986(17) 0.17934(16) 0.67297(14) 0.0471(7) Uani 1 1 d . . . . .
O5 O 0.4037(3) 0.4916(3) 0.4494(3) 0.0357(11) Uani 0.5 1 d G . P . .
H5A H 0.409012 0.448336 0.475074 0.054 Uiso 0.5 1 d G U P . .
H5B H 0.458989 0.528263 0.461515 0.054 Uiso 0.5 1 d G U P . .
O6 O 0.4552(10) 0.9903(8) 0.0304(8) 0.059(4) Uani 0.199(4) 1 d DG U P A -1
H6A H 0.493921 0.971759 -0.006829 0.089 Uiso 0.199(4) 1 d DG U P A -1
H6B H 0.431106 1.030369 0.051952 0.089 Uiso 0.199(4) 1 d DG U P A -1
O7 O 0.3418(15) 1.0550(15) 0.1470(14) 0.044(7) Uani 0.101(4) 1 d G U P A 2
H7A H 0.345477 1.017327 0.112976 0.066 Uiso 0.101(4) 1 d DG U P A 2
H7B H 0.341712 1.031017 0.191567 0.066 Uiso 0.101(4) 1 d DG U P A 2
N1 N 0.04935(18) 0.66383(16) -0.19657(15) 0.0280(6) Uani 1 1 d . . . . .
N2 N 0.37462(18) 0.75225(16) -0.16221(15) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.36423(19) 0.26504(17) 0.64228(15) 0.0339(7) Uani 1 1 d . . . . .
N4 N 0.0607(2) 0.16100(18) 0.71995(16) 0.0378(7) Uani 1 1 d . . . . .
C1 C -0.0098(2) 0.6043(2) -0.25043(18) 0.0295(8) Uani 1 1 d . . . . .
C2 C 0.0424(2) 0.5516(2) -0.2898(2) 0.0374(8) Uani 1 1 d . . . . .
H2 H 0.113700 0.557434 -0.280465 0.045 Uiso 1 1 calc R U . . .
C3 C -0.0094(3) 0.4908(2) -0.3424(2) 0.0463(9) Uani 1 1 d . . . . .
H3 H 0.026918 0.455551 -0.367318 0.056 Uiso 1 1 calc R U . . .
C4 C -0.1150(3) 0.4820(2) -0.3584(2) 0.0498(10) Uani 1 1 d . . . . .
H4 H -0.150114 0.441208 -0.393942 0.060 Uiso 1 1 calc R U . . .
C5 C -0.1671(3) 0.5348(2) -0.3205(2) 0.0471(10) Uani 1 1 d . . . . .
H5 H -0.237957 0.529614 -0.331200 0.056 Uiso 1 1 calc R U . . .
C6 C -0.1161(2) 0.5956(2) -0.2669(2) 0.0381(9) Uani 1 1 d . . . . .
H6 H -0.152865 0.630517 -0.241837 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1930(2) 0.75912(19) -0.11006(17) 0.0271(7) Uani 1 1 d . . . . .
C8 C 0.0902(2) 0.7566(2) -0.08977(19) 0.0327(8) Uani 1 1 d . . . . .
C9 C 0.0066(2) 0.7025(2) -0.1394(2) 0.0340(8) Uani 1 1 d . . . . .
C10 C 0.3835(2) 0.8039(2) -0.09799(19) 0.0312(8) Uani 1 1 d . . . . .
C11 C 0.2783(2) 0.80662(19) -0.06824(19) 0.0308(8) Uani 1 1 d . . . . .
C12 C 0.4630(2) 0.73720(19) -0.20310(18) 0.0273(7) Uani 1 1 d . . . . .
C13 C 0.4557(2) 0.72332(19) -0.28494(19) 0.0298(8) Uani 1 1 d . . . . .
H13 H 0.393902 0.724773 -0.311769 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5399(2) 0.70736(19) -0.32664(19) 0.0329(8) Uani 1 1 d . . . . .
H14 H 0.533879 0.697774 -0.381164 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6325(2) 0.7056(2) -0.2878(2) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.689121 0.695550 -0.316097 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6404(2) 0.7189(2) -0.2066(2) 0.0412(9) Uani 1 1 d . . . . .
H16 H 0.702572 0.717781 -0.180178 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5564(2) 0.7338(2) -0.1641(2) 0.0356(8) Uani 1 1 d . . . . .
H17 H 0.562145 0.741642 -0.109390 0.043 Uiso 1 1 calc R U . . .
C18 C 0.0735(3) 0.8035(2) -0.0245(2) 0.0440(9) Uani 1 1 d . . . . .
H18 H 0.005305 0.802730 -0.009133 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2594(3) 0.8539(2) -0.0030(2) 0.0432(9) Uani 1 1 d . . . . .
H19 H 0.315099 0.886522 0.025842 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1573(3) 0.8519(2) 0.0186(2) 0.0495(10) Uani 1 1 d D . . . .
H20 H 0.144570 0.883120 0.062173 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4642(2) 0.2582(2) 0.67082(18) 0.0312(8) Uani 1 1 d . . . . .
C22 C 0.4767(2) 0.1818(2) 0.6976(2) 0.0390(9) Uani 1 1 d . . . . .
H22 H 0.419304 0.136242 0.698433 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5733(3) 0.1720(2) 0.7232(2) 0.0447(9) Uani 1 1 d . . . . .
H23 H 0.580268 0.119785 0.740458 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6594(3) 0.2385(2) 0.7234(2) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.724808 0.231471 0.739425 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6467(3) 0.3156(2) 0.69949(19) 0.0390(9) Uani 1 1 d . . . . .
H25 H 0.704139 0.361255 0.700244 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5501(3) 0.3266(2) 0.67430(18) 0.0364(8) Uani 1 1 d . . . . .
H26 H 0.542522 0.379564 0.659739 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1681(2) 0.2585(2) 0.61717(18) 0.0321(8) Uani 1 1 d . . . . .
C28 C 0.2383(3) 0.3078(2) 0.56531(19) 0.0362(9) Uani 1 1 d . . . . .
C29 C 0.3514(3) 0.3124(2) 0.5790(2) 0.0358(8) Uani 1 1 d . . . . .
C30 C -0.0033(3) 0.1932(2) 0.6713(2) 0.0387(9) Uani 1 1 d . . . . .
C31 C 0.0613(3) 0.2504(2) 0.61336(19) 0.0384(9) Uani 1 1 d . . . . .
C32 C 0.0239(3) 0.0972(2) 0.77445(19) 0.0356(8) Uani 1 1 d . . . . .
C33 C 0.0822(3) 0.0941(2) 0.84289(19) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.141280 0.136518 0.853733 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0532(3) 0.0285(3) 0.8951(2) 0.0467(10) Uani 1 1 d . . . . .
H34 H 0.093746 0.026736 0.940318 0.056 Uiso 1 1 calc R U . . .
C35 C -0.0339(3) -0.0337(3) 0.8812(2) 0.0538(11) Uani 1 1 d . . . . .
H35 H -0.052529 -0.077800 0.916518 0.065 Uiso 1 1 calc R U . . .
C36 C -0.0951(3) -0.0308(3) 0.8137(2) 0.0589(11) Uani 1 1 d . . . . .
H36 H -0.155520 -0.072420 0.804300 0.071 Uiso 1 1 calc R U . . .
C37 C -0.0654(3) 0.0339(3) 0.7612(2) 0.0499(10) Uani 1 1 d . . . . .
H37 H -0.105945 0.035324 0.715868 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1964(3) 0.3488(2) 0.5059(2) 0.0409(9) Uani 1 1 d . . . . .
H38 H 0.240525 0.381013 0.469172 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0216(3) 0.2935(2) 0.5543(2) 0.0413(9) Uani 1 1 d . . . . .
H39 H -0.050148 0.289704 0.550738 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0882(3) 0.3418(2) 0.5009(2) 0.0468(10) Uani 1 1 d . . . . .
H40 H 0.060985 0.370006 0.461275 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7155(2) 0.68746(19) 0.07305(18) 0.0270(7) Uani 1 1 d . . . . .
C42 C 0.6398(2) 0.7151(2) 0.11646(19) 0.0308(8) Uani 1 1 d . . . . .
H42 H 0.607337 0.683888 0.158945 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6130(2) 0.7891(2) 0.0962(2) 0.0372(9) Uani 1 1 d . . . . .
H43 H 0.562366 0.807623 0.124959 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6615(2) 0.8356(2) 0.0330(2) 0.0364(9) Uani 1 1 d . . . . .
H44 H 0.642641 0.884912 0.019070 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7374(2) 0.8091(2) -0.00912(19) 0.0353(8) Uani 1 1 d . . . . .
H45 H 0.770040 0.840906 -0.051192 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7656(2) 0.7355(2) 0.01056(19) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.817582 0.718174 -0.017682 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6882(2) 0.55084(19) 0.18674(18) 0.0300(8) Uani 1 1 d . . . . .
C48 C 0.7484(3) 0.5533(2) 0.2556(2) 0.0394(9) Uani 1 1 d . . . . .
H48 H 0.820406 0.575327 0.254481 0.047 Uiso 1 1 calc R U . . .
C49 C 0.7005(3) 0.5228(2) 0.3254(2) 0.0506(10) Uani 1 1 d . . . . .
H49 H 0.740710 0.524079 0.371356 0.061 Uiso 1 1 calc R U . . .
C50 C 0.5950(3) 0.4907(2) 0.3280(2) 0.0504(10) Uani 1 1 d . . . . .
H50 H 0.563958 0.469575 0.375283 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5335(3) 0.4896(2) 0.2601(2) 0.0451(9) Uani 1 1 d . . . . .
H51 H 0.461243 0.469104 0.262300 0.054 Uiso 1 1 calc R U . . .
C52 C 0.5797(2) 0.5188(2) 0.1899(2) 0.0360(8) Uani 1 1 d . . . . .
H52 H 0.538927 0.517275 0.144270 0.043 Uiso 1 1 calc R U . . .
C53 C 0.8868(2) 0.6054(2) 0.10732(19) 0.0320(8) Uani 1 1 d . . . . .
C54 C 0.9360(3) 0.5410(2) 0.0896(2) 0.0402(9) Uani 1 1 d . . . . .
H54 H 0.898723 0.491570 0.065706 0.048 Uiso 1 1 calc R U . . .
C55 C 1.0413(3) 0.5517(3) 0.1080(2) 0.0474(10) Uani 1 1 d . . . . .
H55 H 1.074921 0.508830 0.096948 0.057 Uiso 1 1 calc R U . . .
C56 C 1.0965(3) 0.6249(3) 0.1426(2) 0.0496(10) Uani 1 1 d . . . . .
H56 H 1.167490 0.631577 0.153953 0.059 Uiso 1 1 calc R U . . .
C57 C 1.0477(3) 0.6888(2) 0.1606(2) 0.0473(10) Uani 1 1 d . . . . .
H57 H 1.085312 0.738008 0.184672 0.057 Uiso 1 1 calc R U . . .
C58 C 0.9432(2) 0.6792(2) 0.1428(2) 0.0402(9) Uani 1 1 d . . . . .
H58 H 0.910073 0.722168 0.154512 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7016(2) 0.5124(2) 0.01881(18) 0.0287(8) Uani 1 1 d . . . . .
C60 C 0.7149(2) 0.5352(2) -0.0609(2) 0.0363(8) Uani 1 1 d . . . . .
H60 H 0.746457 0.590057 -0.074590 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6803(3) 0.4749(2) -0.1191(2) 0.0404(9) Uani 1 1 d . . . . .
H61 H 0.688720 0.489771 -0.172219 0.048 Uiso 1 1 calc R U . . .
C62 C 0.6337(2) 0.3937(2) -0.1001(2) 0.0360(8) Uani 1 1 d . . . . .
H62 H 0.610191 0.354030 -0.139990 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6220(3) 0.3712(2) -0.0212(2) 0.0408(9) Uani 1 1 d . . . . .
H63 H 0.590541 0.316199 -0.008018 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6568(3) 0.4298(2) 0.0380(2) 0.0383(9) Uani 1 1 d . . . . .
H64 H 0.650198 0.413976 0.090920 0.046 Uiso 1 1 calc R U . . .
C65 C -0.0893(2) 0.1219(2) 0.3956(2) 0.0343(8) Uani 1 1 d . . . . .
C66 C -0.0264(2) 0.0995(2) 0.4548(2) 0.0377(9) Uani 1 1 d . . . . .
H66 H -0.056689 0.071663 0.499697 0.045 Uiso 1 1 calc R U . . .
C67 C 0.0813(3) 0.1188(2) 0.4463(3) 0.0497(10) Uani 1 1 d . . . . .
H67 H 0.123610 0.103594 0.485359 0.060 Uiso 1 1 calc R U . . .
C68 C 0.1254(3) 0.1602(2) 0.3803(3) 0.0541(11) Uani 1 1 d . . . . .
H68 H 0.197896 0.173024 0.375088 0.065 Uiso 1 1 calc R U . . .
C69 C 0.0645(3) 0.1832(2) 0.3214(2) 0.0509(10) Uani 1 1 d . . . . .
H69 H 0.095691 0.211630 0.277075 0.061 Uiso 1 1 calc R U . . .
C70 C -0.0430(2) 0.1640(2) 0.3287(2) 0.0405(9) Uani 1 1 d . . . . .
H70 H -0.084573 0.179034 0.288987 0.049 Uiso 1 1 calc R U . . .
C71 C -0.2574(2) 0.2036(2) 0.43653(18) 0.0287(8) Uani 1 1 d . . . . .
C72 C -0.3521(2) 0.2027(2) 0.47417(18) 0.0341(8) Uani 1 1 d . . . . .
H72 H -0.398087 0.151976 0.485699 0.041 Uiso 1 1 calc R U . . .
C73 C -0.3771(3) 0.2776(2) 0.49419(18) 0.0361(9) Uani 1 1 d . . . . .
H73 H -0.440905 0.277197 0.518094 0.043 Uiso 1 1 calc R U . . .
C74 C -0.3083(3) 0.3530(2) 0.47900(19) 0.0380(9) Uani 1 1 d . . . . .
H74 H -0.325146 0.403084 0.493638 0.046 Uiso 1 1 calc R U . . .
C75 C -0.2138(3) 0.3543(2) 0.44187(19) 0.0348(8) Uani 1 1 d . . . . .
H75 H -0.167313 0.405146 0.431641 0.042 Uiso 1 1 calc R U . . .
C76 C -0.1889(2) 0.2796(2) 0.42014(18) 0.0310(8) Uani 1 1 d . . . . .
H76 H -0.126186 0.280409 0.394481 0.037 Uiso 1 1 calc R U . . .
C77 C -0.2924(2) 0.0686(2) 0.31705(19) 0.0319(8) Uani 1 1 d . . . . .
C78 C -0.3929(2) 0.0803(2) 0.3024(2) 0.0364(8) Uani 1 1 d . . . . .
H78 H -0.424562 0.108140 0.339773 0.044 Uiso 1 1 calc R U . . .
C79 C -0.4456(3) 0.0509(2) 0.2332(2) 0.0426(9) Uani 1 1 d . . . . .
H79 H -0.512832 0.058353 0.224118 0.051 Uiso 1 1 calc R U . . .
C80 C -0.3986(3) 0.0104(2) 0.1773(2) 0.0462(10) Uani 1 1 d . . . . .
H80 H -0.433746 -0.008495 0.130134 0.055 Uiso 1 1 calc R U . . .
C81 C -0.3001(3) -0.0022(2) 0.1908(2) 0.0486(10) Uani 1 1 d . . . . .
H81 H -0.269375 -0.030338 0.153095 0.058 Uiso 1 1 calc R U . . .
C82 C -0.2461(3) 0.0268(2) 0.2605(2) 0.0417(9) Uani 1 1 d . . . . .
H82 H -0.179241 0.018439 0.269260 0.050 Uiso 1 1 calc R U . . .
C83 C -0.2736(2) 0.0322(2) 0.4858(2) 0.0311(8) Uani 1 1 d . . . . .
C84 C -0.3191(2) -0.0508(2) 0.4670(2) 0.0378(8) Uani 1 1 d . . . . .
H84 H -0.324033 -0.068698 0.414249 0.045 Uiso 1 1 calc R U . . .
C85 C -0.3570(2) -0.1067(2) 0.5264(2) 0.0423(9) Uani 1 1 d . . . . .
H85 H -0.387386 -0.162465 0.513807 0.051 Uiso 1 1 calc R U . . .
C86 C -0.3499(2) -0.0800(2) 0.6049(2) 0.0420(9) Uani 1 1 d . . . . .
H86 H -0.376259 -0.117624 0.644932 0.050 Uiso 1 1 calc R U . . .
C87 C -0.3038(3) 0.0021(2) 0.6237(2) 0.0416(9) Uani 1 1 d . . . . .
H87 H -0.298966 0.019570 0.676595 0.050 Uiso 1 1 calc R U . . .
C88 C -0.2646(2) 0.0591(2) 0.5650(2) 0.0384(9) Uani 1 1 d . . . . .
H88 H -0.232826 0.114469 0.578059 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N2 Se1 N1 159.95(10) . . ?
C7 Se1 N1 79.15(12) . . ?
C7 Se1 N2 80.81(12) . . ?
N4 Se2 N3 160.41(10) . . ?
C27 Se2 N3 79.91(12) . . ?
C27 Se2 N4 80.49(13) . . ?
C41 P1 C59 111.11(14) . . ?
C47 P1 C41 109.22(14) . . ?
C47 P1 C53 108.35(15) . . ?
C47 P1 C59 108.51(15) . . ?
C53 P1 C41 109.60(15) . . ?
C53 P1 C59 110.00(14) . . ?
C65 P2 C71 109.27(15) . . ?
C65 P2 C77 109.16(16) . . ?
C65 P2 C83 111.47(14) . . ?
C71 P2 C83 107.43(15) . . ?
C77 P2 C71 109.96(14) . . ?
C77 P2 C83 109.54(15) . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 150.7 . . ?
H7A O7 H7B 104.6 . . ?
C1 N1 Se1 122.1(2) . . ?
C9 N1 Se1 114.1(2) . . ?
C9 N1 C1 123.7(3) . . ?
C10 N2 Se1 114.62(19) . . ?
C10 N2 C12 122.7(3) . . ?
C12 N2 Se1 122.7(2) . . ?
C21 N3 Se2 122.4(2) . . ?
C29 N3 Se2 114.6(2) . . ?
C29 N3 C21 123.1(3) . . ?
C30 N4 Se2 115.1(2) . . ?
C30 N4 C32 123.5(3) . . ?
C32 N4 Se2 120.93(19) . . ?
C2 C1 N1 117.3(3) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 N1 124.5(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 Se1 119.4(2) . . ?
C8 C7 C11 122.8(3) . . ?
C11 C7 Se1 117.8(2) . . ?
C7 C8 C9 117.1(3) . . ?
C18 C8 C7 117.6(3) . . ?
C18 C8 C9 125.3(3) . . ?
O1 C9 N1 128.1(3) . . ?
O1 C9 C8 121.7(3) . . ?
N1 C9 C8 110.2(3) . . ?
O2 C10 N2 127.1(3) . . ?
O2 C10 C11 122.6(3) . . ?
N2 C10 C11 110.3(3) . . ?
C7 C11 C10 116.5(3) . . ?
C7 C11 C19 118.5(3) . . ?
C19 C11 C10 125.0(3) . . ?
C13 C12 N2 118.9(3) . . ?
C13 C12 C17 118.6(3) . . ?
C17 C12 N2 122.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C8 C18 H18 119.5 . . ?
C8 C18 C20 120.9(3) . . ?
C20 C18 H18 119.5 . . ?
C11 C19 H19 120.2 . . ?
C20 C19 C11 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C20 H20 119.7 . . ?
C19 C20 C18 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 N3 119.2(3) . . ?
C22 C21 C26 118.4(3) . . ?
C26 C21 N3 122.4(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 Se2 118.5(2) . . ?
C31 C27 Se2 118.0(3) . . ?
C31 C27 C28 123.5(3) . . ?
C27 C28 C29 117.0(3) . . ?
C38 C28 C27 117.3(3) . . ?
C38 C28 C29 125.7(3) . . ?
O3 C29 N3 127.3(3) . . ?
O3 C29 C28 122.7(3) . . ?
N3 C29 C28 110.0(3) . . ?
O4 C30 N4 127.3(3) . . ?
O4 C30 C31 123.3(3) . . ?
N4 C30 C31 109.4(3) . . ?
C27 C31 C30 117.0(3) . . ?
C27 C31 C39 118.1(3) . . ?
C39 C31 C30 124.9(3) . . ?
C33 C32 N4 118.7(3) . . ?
C33 C32 C37 118.2(3) . . ?
C37 C32 N4 123.0(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C28 C38 H38 119.9 . . ?
C28 C38 C40 120.3(4) . . ?
C40 C38 H38 119.9 . . ?
C31 C39 H39 119.9 . . ?
C40 C39 C31 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C40 H40 119.7 . . ?
C39 C40 C38 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 P1 120.7(2) . . ?
C42 C41 C46 119.8(3) . . ?
C46 C41 P1 119.5(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C48 C47 P1 120.5(3) . . ?
C48 C47 C52 119.4(3) . . ?
C52 C47 P1 120.1(2) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 P1 120.2(3) . . ?
C54 C53 C58 120.2(3) . . ?
C58 C53 P1 119.2(2) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 H58 119.9 . . ?
C57 C58 C53 120.2(3) . . ?
C57 C58 H58 119.9 . . ?
C60 C59 P1 119.7(3) . . ?
C64 C59 P1 120.6(2) . . ?
C64 C59 C60 119.6(3) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(3) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(3) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 H64 119.9 . . ?
C63 C64 C59 120.2(3) . . ?
C63 C64 H64 119.9 . . ?
C66 C65 P2 120.8(3) . . ?
C66 C65 C70 119.7(3) . . ?
C70 C65 P2 119.2(2) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 119.9(3) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.2(3) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 119.9(3) . . ?
C69 C70 H70 120.0 . . ?
C72 C71 P2 119.3(3) . . ?
C76 C71 P2 120.9(2) . . ?
C76 C71 C72 119.8(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.6(3) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(3) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.1(3) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(3) . . ?
C76 C75 H75 120.1 . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C78 C77 P2 119.4(2) . . ?
C82 C77 P2 121.7(2) . . ?
C82 C77 C78 119.0(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(3) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.9(3) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.4(3) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(3) . . ?
C82 C81 H81 119.8 . . ?
C77 C82 H82 120.1 . . ?
C81 C82 C77 119.8(3) . . ?
C81 C82 H82 120.1 . . ?
C84 C83 P2 120.1(3) . . ?
C84 C83 C88 120.2(3) . . ?
C88 C83 P2 119.7(2) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0(3) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.1(3) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.6 . . ?
C86 C87 C88 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C83 C88 H88 120.5 . . ?
C87 C88 C83 118.9(3) . . ?
C87 C88 H88 120.5 . . ?
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 N1 2.176(2) . ?
Se1 N2 2.099(2) . ?
Se1 C7 1.859(3) . ?
Se2 N3 2.142(3) . ?
Se2 N4 2.097(3) . ?
Se2 C27 1.863(3) . ?
P1 C41 1.798(3) . ?
P1 C47 1.782(3) . ?
P1 C53 1.787(3) . ?
P1 C59 1.801(3) . ?
P2 C65 1.783(3) . ?
P2 C71 1.794(3) . ?
P2 C77 1.787(3) . ?
P2 C83 1.800(3) . ?
O1 C9 1.246(4) . ?
O2 C10 1.243(3) . ?
O3 C29 1.247(4) . ?
O4 C30 1.235(4) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?
O6 H6A 0.9025 . ?
O6 H6B 0.8711 . ?
O7 H7A 0.8496 . ?
O7 H7B 0.8496 . ?
N1 C1 1.415(4) . ?
N1 C9 1.345(4) . ?
N2 C10 1.355(4) . ?
N2 C12 1.422(4) . ?
N3 C21 1.421(4) . ?
N3 C29 1.356(4) . ?
N4 C30 1.363(4) . ?
N4 C32 1.399(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C7 C11 1.389(4) . ?
C8 C9 1.487(4) . ?
C8 C18 1.384(4) . ?
C10 C11 1.482(4) . ?
C11 C19 1.396(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.398(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 C26 1.394(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(5) . ?
C27 C31 1.377(4) . ?
C28 C29 1.484(4) . ?
C28 C38 1.389(4) . ?
C30 C31 1.486(5) . ?
C31 C39 1.390(4) . ?
C32 C33 1.386(4) . ?
C32 C37 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C40 1.399(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(4) . ?
C41 C46 1.395(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.375(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(4) . ?
C47 C52 1.399(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.363(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(4) . ?
C53 C58 1.390(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.381(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.373(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.398(4) . ?
C59 C64 1.387(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(4) . ?
C65 C70 1.395(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.383(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.368(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.377(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.378(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.396(4) . ?
C71 C76 1.388(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.382(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.378(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.389(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.384(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.395(4) . ?
C77 C82 1.391(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.375(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.372(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.387(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.386(4) . ?
C83 C88 1.396(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.380(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.385(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.375(5) . ?
C87 H87 0.9300 . ?
C87 C88 1.385(5) . ?
C88 H88 0.9300 . ?
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
Se1 N1 C1 C2 16.1(4) . . . . ?
Se1 N1 C1 C6 -163.4(2) . . . . ?
Se1 N1 C9 O1 178.6(3) . . . . ?
Se1 N1 C9 C8 -1.4(3) . . . . ?
Se1 N2 C10 O2 -179.2(3) . . . . ?
Se1 N2 C10 C11 0.4(3) . . . . ?
Se1 N2 C12 C13 33.2(4) . . . . ?
Se1 N2 C12 C17 -145.3(3) . . . . ?
Se1 C7 C8 C9 0.4(4) . . . . ?
Se1 C7 C8 C18 179.4(2) . . . . ?
Se1 C7 C11 C10 1.1(4) . . . . ?
Se1 C7 C11 C19 -179.9(2) . . . . ?
Se2 N3 C21 C22 38.8(4) . . . . ?
Se2 N3 C21 C26 -139.8(3) . . . . ?
Se2 N3 C29 O3 -178.1(3) . . . . ?
Se2 N3 C29 C28 0.7(3) . . . . ?
Se2 N4 C30 O4 -179.7(3) . . . . ?
Se2 N4 C30 C31 -0.1(3) . . . . ?
Se2 N4 C32 C33 37.7(4) . . . . ?
Se2 N4 C32 C37 -138.6(3) . . . . ?
Se2 C27 C28 C29 -1.2(4) . . . . ?
Se2 C27 C28 C38 179.3(2) . . . . ?
Se2 C27 C31 C30 -2.9(4) . . . . ?
Se2 C27 C31 C39 179.4(2) . . . . ?
P1 C41 C42 C43 -177.5(2) . . . . ?
P1 C41 C46 C45 177.2(2) . . . . ?
P1 C47 C48 C49 -179.8(3) . . . . ?
P1 C47 C52 C51 -179.5(3) . . . . ?
P1 C53 C54 C55 -172.4(3) . . . . ?
P1 C53 C58 C57 172.6(3) . . . . ?
P1 C59 C60 C61 178.9(2) . . . . ?
P1 C59 C64 C63 -179.6(2) . . . . ?
P2 C65 C66 C67 -174.6(3) . . . . ?
P2 C65 C70 C69 174.3(3) . . . . ?
P2 C71 C72 C73 -178.3(2) . . . . ?
P2 C71 C76 C75 179.6(2) . . . . ?
P2 C77 C78 C79 -179.0(3) . . . . ?
P2 C77 C82 C81 179.2(3) . . . . ?
P2 C83 C84 C85 -178.3(2) . . . . ?
P2 C83 C88 C87 177.9(2) . . . . ?
O2 C10 C11 C7 178.7(3) . . . . ?
O2 C10 C11 C19 -0.3(5) . . . . ?
O4 C30 C31 C27 -178.5(3) . . . . ?
O4 C30 C31 C39 -1.1(5) . . . . ?
N1 Se1 C7 C8 -0.9(2) . . . . ?
N1 Se1 C7 C11 179.0(3) . . . . ?
N1 C1 C2 C3 179.0(3) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
N2 Se1 C7 C8 179.5(3) . . . . ?
N2 Se1 C7 C11 -0.6(2) . . . . ?
N2 C10 C11 C7 -0.9(4) . . . . ?
N2 C10 C11 C19 -179.9(3) . . . . ?
N2 C12 C13 C14 -179.2(3) . . . . ?
N2 C12 C17 C16 179.9(3) . . . . ?
N3 Se2 C27 C28 1.2(2) . . . . ?
N3 Se2 C27 C31 -177.9(3) . . . . ?
N3 C21 C22 C23 177.7(3) . . . . ?
N3 C21 C26 C25 -177.3(3) . . . . ?
N4 Se2 C27 C28 -178.8(3) . . . . ?
N4 Se2 C27 C31 2.1(2) . . . . ?
N4 C30 C31 C27 1.9(4) . . . . ?
N4 C30 C31 C39 179.3(3) . . . . ?
N4 C32 C33 C34 -174.8(3) . . . . ?
N4 C32 C37 C36 175.5(3) . . . . ?
C1 N1 C9 O1 -3.9(5) . . . . ?
C1 N1 C9 C8 176.1(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C7 C8 C9 O1 -179.3(3) . . . . ?
C7 C8 C9 N1 0.7(4) . . . . ?
C7 C8 C18 C20 0.6(5) . . . . ?
C7 C11 C19 C20 0.4(5) . . . . ?
C8 C7 C11 C10 -179.1(3) . . . . ?
C8 C7 C11 C19 0.0(5) . . . . ?
C8 C18 C20 C19 -0.2(6) . . . . ?
C9 N1 C1 C2 -161.2(3) . . . . ?
C9 N1 C1 C6 19.3(5) . . . . ?
C9 C8 C18 C20 179.5(3) . . . . ?
C10 N2 C12 C13 -146.7(3) . . . . ?
C10 N2 C12 C17 34.9(4) . . . . ?
C10 C11 C19 C20 179.3(3) . . . . ?
C11 C7 C8 C9 -179.5(3) . . . . ?
C11 C7 C8 C18 -0.5(5) . . . . ?
C11 C19 C20 C18 -0.3(5) . . . . ?
C12 N2 C10 O2 0.7(5) . . . . ?
C12 N2 C10 C11 -179.8(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C12 C17 C16 1.5(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C12 -1.2(5) . . . . ?
C17 C12 C13 C14 -0.6(5) . . . . ?
C18 C8 C9 O1 1.8(5) . . . . ?
C18 C8 C9 N1 -178.2(3) . . . . ?
C21 N3 C29 O3 2.4(5) . . . . ?
C21 N3 C29 C28 -178.8(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 4.0(5) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C21 -1.8(5) . . . . ?
C26 C21 C22 C23 -3.5(5) . . . . ?
C27 C28 C29 O3 179.1(3) . . . . ?
C27 C28 C29 N3 0.2(4) . . . . ?
C27 C28 C38 C40 1.8(5) . . . . ?
C27 C31 C39 C40 0.7(5) . . . . ?
C28 C27 C31 C30 178.0(3) . . . . ?
C28 C27 C31 C39 0.4(5) . . . . ?
C28 C38 C40 C39 -0.7(5) . . . . ?
C29 N3 C21 C22 -141.7(3) . . . . ?
C29 N3 C21 C26 39.6(4) . . . . ?
C29 C28 C38 C40 -177.6(3) . . . . ?
C30 N4 C32 C33 -151.1(3) . . . . ?
C30 N4 C32 C37 32.6(5) . . . . ?
C30 C31 C39 C40 -176.7(3) . . . . ?
C31 C27 C28 C29 177.8(3) . . . . ?
C31 C27 C28 C38 -1.7(5) . . . . ?
C31 C39 C40 C38 -0.6(5) . . . . ?
C32 N4 C30 O4 8.6(5) . . . . ?
C32 N4 C30 C31 -171.8(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C32 C37 C36 -0.7(5) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 C37 1.3(6) . . . . ?
C35 C36 C37 C32 -0.7(6) . . . . ?
C37 C32 C33 C34 1.6(5) . . . . ?
C38 C28 C29 O3 -1.5(5) . . . . ?
C38 C28 C29 N3 179.7(3) . . . . ?
C41 P1 C47 C48 -107.0(3) . . . . ?
C41 P1 C47 C52 72.2(3) . . . . ?
C41 P1 C53 C54 -150.9(3) . . . . ?
C41 P1 C53 C58 36.5(3) . . . . ?
C41 P1 C59 C60 43.7(3) . . . . ?
C41 P1 C59 C64 -139.1(2) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C42 C41 C46 C45 -1.8(4) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C46 C41 C42 C43 1.5(4) . . . . ?
C47 P1 C41 C42 -10.2(3) . . . . ?
C47 P1 C41 C46 170.9(2) . . . . ?
C47 P1 C53 C54 90.0(3) . . . . ?
C47 P1 C53 C58 -82.6(3) . . . . ?
C47 P1 C59 C60 163.8(2) . . . . ?
C47 P1 C59 C64 -19.0(3) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C48 C47 C52 C51 -0.4(5) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C49 C50 C51 C52 1.7(5) . . . . ?
C50 C51 C52 C47 -1.0(5) . . . . ?
C52 C47 C48 C49 1.1(5) . . . . ?
C53 P1 C41 C42 -128.7(2) . . . . ?
C53 P1 C41 C46 52.3(3) . . . . ?
C53 P1 C47 C48 12.4(3) . . . . ?
C53 P1 C47 C52 -168.5(2) . . . . ?
C53 P1 C59 C60 -77.9(3) . . . . ?
C53 P1 C59 C64 99.3(3) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C53 C58 C57 -0.1(5) . . . . ?
C54 C55 C56 C57 1.0(6) . . . . ?
C55 C56 C57 C58 -0.9(6) . . . . ?
C56 C57 C58 C53 0.4(6) . . . . ?
C58 C53 C54 C55 0.2(5) . . . . ?
C59 P1 C41 C42 109.5(3) . . . . ?
C59 P1 C41 C46 -69.5(3) . . . . ?
C59 P1 C47 C48 131.8(3) . . . . ?
C59 P1 C47 C52 -49.1(3) . . . . ?
C59 P1 C53 C54 -28.5(3) . . . . ?
C59 P1 C53 C58 158.9(3) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C60 C59 C64 C63 -2.4(5) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C62 C63 C64 C59 1.5(5) . . . . ?
C64 C59 C60 C61 1.7(5) . . . . ?
C65 P2 C71 C72 -159.4(2) . . . . ?
C65 P2 C71 C76 21.8(3) . . . . ?
C65 P2 C77 C78 -156.7(3) . . . . ?
C65 P2 C77 C82 24.2(3) . . . . ?
C65 P2 C83 C84 -98.8(3) . . . . ?
C65 P2 C83 C88 82.0(3) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C66 C65 C70 C69 -0.1(5) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C67 C68 C69 C70 -0.3(6) . . . . ?
C68 C69 C70 C65 0.4(5) . . . . ?
C70 C65 C66 C67 -0.3(5) . . . . ?
C71 P2 C65 C66 100.5(3) . . . . ?
C71 P2 C65 C70 -73.8(3) . . . . ?
C71 P2 C77 C78 -36.9(3) . . . . ?
C71 P2 C77 C82 144.0(3) . . . . ?
C71 P2 C83 C84 141.6(2) . . . . ?
C71 P2 C83 C88 -37.7(3) . . . . ?
C71 C72 C73 C74 -1.6(5) . . . . ?
C72 C71 C76 C75 0.8(5) . . . . ?
C72 C73 C74 C75 1.3(5) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
C74 C75 C76 C71 -1.1(5) . . . . ?
C76 C71 C72 C73 0.5(5) . . . . ?
C77 P2 C65 C66 -139.2(3) . . . . ?
C77 P2 C65 C70 46.4(3) . . . . ?
C77 P2 C71 C72 80.8(3) . . . . ?
C77 P2 C71 C76 -97.9(3) . . . . ?
C77 P2 C83 C84 22.2(3) . . . . ?
C77 P2 C83 C88 -157.1(2) . . . . ?
C77 C78 C79 C80 -0.7(5) . . . . ?
C78 C77 C82 C81 0.1(5) . . . . ?
C78 C79 C80 C81 1.2(5) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C80 C81 C82 C77 0.3(5) . . . . ?
C82 C77 C78 C79 0.1(5) . . . . ?
C83 P2 C65 C66 -18.1(3) . . . . ?
C83 P2 C65 C70 167.6(3) . . . . ?
C83 P2 C71 C72 -38.3(3) . . . . ?
C83 P2 C71 C76 142.9(3) . . . . ?
C83 P2 C77 C78 80.9(3) . . . . ?
C83 P2 C77 C82 -98.1(3) . . . . ?
C83 C84 C85 C86 0.2(5) . . . . ?
C84 C83 C88 C87 -1.4(4) . . . . ?
C84 C85 C86 C87 -0.8(5) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
C86 C87 C88 C83 0.7(5) . . . . ?
C88 C83 C84 C85 0.9(4) . . . . ?
