#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/76/1507696.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_1507696
loop_
_publ_author_name
'Olszewska, Teresa'
'Nowak, Elżbieta'
'Gdaniec, Maria'
'Połoński, Tadeusz'
_publ_section_title
;
 Helicity discrimination in diaryl dichalcogenides generated by inclusion
 complexation with chiral hosts.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2568
_journal_page_last               2571
_journal_paper_doi               10.1021/ol300870s
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C33 H32 O4), C10 H8 N2 Se2'
_chemical_formula_sum            'C76 H72 N2 O8 Se2'
_chemical_formula_weight         1299.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.2984(1)
_cell_length_b                   9.2984(1)
_cell_length_c                   124.047(1)
_cell_measurement_reflns_used    21658
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.77
_cell_measurement_theta_min      2.49
_cell_volume                     9288.24(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Supernova A'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       154
_diffrn_reflns_limit_l_min       -150
_diffrn_reflns_number            75389
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²+26.0511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6358
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300870s_si_002.cif
_cod_data_source_block           4-6a
_cod_depositor_comments
'Adding full bibliography for 1507694--1507697.cif.'
_cod_original_cell_volume        9288.26(16)
_cod_database_code               1507696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O11 O 0.8065(3) 0.5199(4) 0.06198(2) 0.0247(6) Uani 1 1 d .
O21 O 0.5252(4) 0.4557(4) 0.03973(2) 0.0290(7) Uani 1 1 d .
H21O H 0.6028 0.4998 0.0351 0.043 Uiso 1 1 d R
O31 O 1.0409(3) 0.6550(4) 0.05189(2) 0.0260(6) Uani 1 1 d .
O41 O 0.8014(3) 0.5936(4) 0.02765(2) 0.0239(6) Uani 1 1 d .
H41O H 0.8197 0.5993 0.0208 0.036 Uiso 1 1 d R
C21 C 0.9758(5) 0.5628(5) 0.06166(3) 0.0241(9) Uani 1 1 d .
C41 C 0.9061(5) 0.6314(5) 0.04512(3) 0.0241(8) Uani 1 1 d .
H41 H 0.9025 0.7349 0.0451 0.029 Uiso 1 1 calc R
C51 C 0.7510(5) 0.4989(5) 0.05107(3) 0.0232(8) Uani 1 1 d .
H51 H 0.7267 0.3889 0.0486 0.028 Uiso 1 1 calc R
C61 C 0.5899(5) 0.5089(5) 0.05037(3) 0.0233(8) Uani 1 1 d .
C71 C 0.9352(5) 0.5937(5) 0.03344(3) 0.0233(8) Uani 1 1 d .
C81 C 0.4609(5) 0.3775(5) 0.05803(3) 0.0238(9) Uani 1 1 d .
C91 C 0.3741(6) 0.2134(5) 0.05475(3) 0.0321(10) Uani 1 1 d .
H91 H 0.3957 0.1846 0.0480 0.039 Uiso 1 1 calc R
C101 C 0.2556(6) 0.0911(6) 0.06134(4) 0.0379(11) Uani 1 1 d .
H101 H 0.1982 -0.0184 0.0590 0.045 Uiso 1 1 calc R
C111 C 0.2227(6) 0.1305(6) 0.07130(4) 0.0348(10) Uani 1 1 d .
H111 H 0.1440 0.0481 0.0757 0.042 Uiso 1 1 calc R
C121 C 0.3067(7) 0.2925(7) 0.07470(4) 0.0472(14) Uani 1 1 d .
H121 H 0.2842 0.3203 0.0814 0.057 Uiso 1 1 calc R
C131 C 0.4255(6) 0.4156(6) 0.06808(4) 0.0416(12) Uani 1 1 d .
H131 H 0.4819 0.5250 0.0705 0.050 Uiso 1 1 calc R
C141 C 0.6101(5) 0.6789(5) 0.05272(3) 0.0254(8) Uani 1 1 d .
C151 C 0.4998(6) 0.7198(6) 0.04787(4) 0.0390(11) Uani 1 1 d .
H151 H 0.4248 0.6482 0.0428 0.047 Uiso 1 1 calc R
C161 C 0.4997(6) 0.8655(7) 0.05051(4) 0.0452(12) Uani 1 1 d .
H161 H 0.4228 0.8883 0.0473 0.054 Uiso 1 1 calc R
C171 C 0.6124(6) 0.9758(6) 0.05780(4) 0.0381(11) Uani 1 1 d .
H171 H 0.6125 1.0731 0.0596 0.046 Uiso 1 1 calc R
C181 C 0.7262(6) 0.9393(6) 0.06251(4) 0.0352(10) Uani 1 1 d .
H181 H 0.8045 1.0139 0.0673 0.042 Uiso 1 1 calc R
C191 C 0.7238(6) 0.7926(5) 0.06006(3) 0.0287(9) Uani 1 1 d .
H191 H 0.7996 0.7694 0.0634 0.034 Uiso 1 1 calc R
C201 C 0.9233(5) 0.4233(5) 0.03282(3) 0.0249(8) Uani 1 1 d .
C211 C 0.7811(6) 0.2835(6) 0.02910(3) 0.0320(9) Uani 1 1 d .
H211 H 0.6941 0.2943 0.0263 0.038 Uiso 1 1 calc R
C221 C 0.7674(6) 0.1277(6) 0.02944(4) 0.0368(11) Uani 1 1 d .
H221 H 0.6718 0.0355 0.0269 0.044 Uiso 1 1 calc R
C231 C 0.8961(6) 0.1092(6) 0.03362(4) 0.0389(11) Uani 1 1 d .
H231 H 0.8862 0.0047 0.0340 0.047 Uiso 1 1 calc R
C241 C 1.0391(7) 0.2479(6) 0.03723(4) 0.0381(11) Uani 1 1 d .
H241 H 1.1261 0.2369 0.0400 0.046 Uiso 1 1 calc R
C251 C 1.0525(6) 0.4030(6) 0.03673(3) 0.0313(9) Uani 1 1 d .
H251 H 1.1499 0.4956 0.0391 0.038 Uiso 1 1 calc R
C261 C 1.0974(5) 0.7325(5) 0.02866(3) 0.0251(8) Uani 1 1 d .
C271 C 1.1647(6) 0.7014(6) 0.01953(3) 0.0341(10) Uani 1 1 d .
H271 H 1.1212 0.5928 0.0171 0.041 Uiso 1 1 calc R
C281 C 1.2954(7) 0.8295(6) 0.01401(4) 0.0418(12) Uani 1 1 d .
H281 H 1.3365 0.8065 0.0078 0.050 Uiso 1 1 calc R
C291 C 1.3650(6) 0.9903(6) 0.01760(4) 0.0393(12) Uani 1 1 d .
H291 H 1.4526 1.0760 0.0139 0.047 Uiso 1 1 calc R
C301 C 1.3035(6) 1.0237(6) 0.02682(3) 0.0336(10) Uani 1 1 d .
H301 H 1.3510 1.1319 0.0294 0.040 Uiso 1 1 calc R
C311 C 1.1705(6) 0.8951(6) 0.03225(3) 0.0293(9) Uani 1 1 d .
H311 H 1.1297 0.9188 0.0384 0.035 Uiso 1 1 calc R
C321 C 1.0644(5) 0.6621(5) 0.07169(3) 0.0284(9) Uani 1 1 d .
H32C H 1.0127 0.7240 0.0743 0.034 Uiso 1 1 calc R
H32D H 1.1803 0.7396 0.0701 0.034 Uiso 1 1 calc R
C331 C 1.0489(8) 0.5349(6) 0.08011(4) 0.0458(14) Uani 1 1 d .
H33C H 0.9863 0.5369 0.0863 0.055 Uiso 1 1 calc R
H33D H 1.1577 0.5582 0.0825 0.055 Uiso 1 1 calc R
C341 C 0.9573(7) 0.3656(6) 0.07445(3) 0.0366(11) Uani 1 1 d .
H34C H 0.9999 0.2944 0.0768 0.044 Uiso 1 1 calc R
H34D H 0.8390 0.3105 0.0759 0.044 Uiso 1 1 calc R
C351 C 0.9922(6) 0.4080(5) 0.06249(3) 0.0277(9) Uani 1 1 d .
H35C H 1.1029 0.4315 0.0605 0.033 Uiso 1 1 calc R
H35D H 0.9114 0.3190 0.0580 0.033 Uiso 1 1 calc R
Se12 Se 0.94837(7) 1.10697(6) -0.006164(4) 0.04025(14) Uani 1 1 d .
N12 N 1.2383(5) 1.4025(5) -0.00530(3) 0.0326(8) Uani 1 1 d .
C22 C 1.1474(5) 1.2711(5) 0.00103(3) 0.0259(9) Uani 1 1 d .
C32 C 1.1861(6) 1.2599(6) 0.01156(3) 0.0372(11) Uani 1 1 d .
H32 H 1.1188 1.1664 0.0157 0.045 Uiso 1 1 calc R
C42 C 1.3272(6) 1.3910(6) 0.01586(4) 0.0391(11) Uani 1 1 d .
H42 H 1.3575 1.3869 0.0230 0.047 Uiso 1 1 calc R
C52 C 1.4231(6) 1.5283(6) 0.00956(4) 0.0378(11) Uani 1 1 d .
H52 H 1.5176 1.6193 0.0124 0.045 Uiso 1 1 calc R
C62 C 1.3762(6) 1.5276(6) -0.00091(4) 0.0383(11) Uani 1 1 d .
H62 H 1.4435 1.6188 -0.0052 0.046 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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_3
C21 O11 C51 106.6(3) .
C61 O21 H21O 110.3 .
C41 O31 C21 109.2(3) .
C71 O41 H41O 110.4 .
O11 C21 O31 105.6(3) .
O11 C21 C321 109.6(3) .
O31 C21 C321 113.0(3) .
O11 C21 C351 110.7(3) .
O31 C21 C351 114.2(3) .
C321 C21 C351 103.8(3) .
O31 C41 C51 103.9(3) .
O31 C41 C71 110.2(3) .
C51 C41 C71 117.9(3) .
O31 C41 H41 108.2 .
C51 C41 H41 108.2 .
C71 C41 H41 108.2 .
O11 C51 C41 102.4(3) .
O11 C51 C61 109.8(3) .
C41 C51 C61 118.2(3) .
O11 C51 H51 108.7 .
C41 C51 H51 108.7 .
C61 C51 H51 108.7 .
O21 C61 C141 110.3(3) .
O21 C61 C81 105.6(3) .
C141 C61 C81 110.4(3) .
O21 C61 C51 106.4(3) .
C141 C61 C51 115.5(3) .
C81 C61 C51 108.1(3) .
O41 C71 C261 107.1(3) .
O41 C71 C201 111.1(3) .
C261 C71 C201 112.5(3) .
O41 C71 C41 102.6(3) .
C261 C71 C41 112.5(3) .
C201 C71 C41 110.6(3) .
C131 C81 C91 117.8(4) .
C131 C81 C61 123.0(4) .
C91 C81 C61 119.1(4) .
C81 C91 C101 121.1(4) .
C81 C91 H91 119.4 .
C101 C91 H91 119.4 .
C111 C101 C91 120.4(4) .
C111 C101 H101 119.8 .
C91 C101 H101 119.8 .
C101 C111 C121 119.5(4) .
C101 C111 H111 120.3 .
C121 C111 H111 120.3 .
C111 C121 C131 120.2(4) .
C111 C121 H121 119.9 .
C131 C121 H121 119.9 .
C81 C131 C121 120.9(4) .
C81 C131 H131 119.5 .
C121 C131 H131 119.5 .
C191 C141 C151 117.2(4) .
C191 C141 C61 124.4(4) .
C151 C141 C61 118.3(4) .
C161 C151 C141 121.4(5) .
C161 C151 H151 119.3 .
C141 C151 H151 119.3 .
C171 C161 C151 120.5(5) .
C171 C161 H161 119.7 .
C151 C161 H161 119.7 .
C161 C171 C181 118.9(5) .
C161 C171 H171 120.6 .
C181 C171 H171 120.6 .
C191 C181 C171 120.6(5) .
C191 C181 H181 119.7 .
C171 C181 H181 119.7 .
C181 C191 C141 121.4(4) .
C181 C191 H191 119.3 .
C141 C191 H191 119.3 .
C211 C201 C251 118.1(4) .
C211 C201 C71 121.8(4) .
C251 C201 C71 120.0(4) .
C221 C211 C201 120.9(5) .
C221 C211 H211 119.5 .
C201 C211 H211 119.5 .
C211 C221 C231 120.2(5) .
C211 C221 H221 119.9 .
C231 C221 H221 119.9 .
C241 C231 C221 119.3(4) .
C241 C231 H231 120.3 .
C221 C231 H231 120.3 .
C231 C241 C251 120.0(5) .
C231 C241 H241 120.0 .
C251 C241 H241 120.0 .
C241 C251 C201 121.4(5) .
C241 C251 H251 119.3 .
C201 C251 H251 119.3 .
C311 C261 C271 117.5(4) .
C311 C261 C71 122.3(4) .
C271 C261 C71 119.7(4) .
C281 C271 C261 121.0(4) .
C281 C271 H271 119.5 .
C261 C271 H271 119.5 .
C291 C281 C271 120.6(4) .
C291 C281 H281 119.7 .
C271 C281 H281 119.7 .
C281 C291 C301 119.4(4) .
C281 C291 H291 120.3 .
C301 C291 H291 120.3 .
C291 C301 C311 119.8(4) .
C291 C301 H301 120.1 .
C311 C301 H301 120.1 .
C261 C311 C301 121.6(4) .
C261 C311 H311 119.2 .
C301 C311 H311 119.2 .
C21 C321 C331 106.0(3) .
C21 C321 H32C 110.5 .
C331 C321 H32C 110.5 .
C21 C321 H32D 110.5 .
C331 C321 H32D 110.5 .
H32C C321 H32D 108.7 .
C321 C331 C341 105.7(3) .
C321 C331 H33C 110.6 .
C341 C331 H33C 110.6 .
C321 C331 H33D 110.6 .
C341 C331 H33D 110.6 .
H33C C331 H33D 108.7 .
C351 C341 C331 104.0(4) .
C351 C341 H34C 111.0 .
C331 C341 H34C 111.0 .
C351 C341 H34D 111.0 .
C331 C341 H34D 111.0 .
H34C C341 H34D 109.0 .
C21 C351 C341 101.6(3) .
C21 C351 H35C 111.5 .
C341 C351 H35C 111.5 .
C21 C351 H35D 111.5 .
C341 C351 H35D 111.5 .
H35C C351 H35D 109.3 .
C22 Se12 Se12 101.84(12) 8_675
C22 N12 C62 116.5(4) .
N12 C22 C32 123.9(4) .
N12 C22 Se12 111.6(3) .
C32 C22 Se12 124.3(3) .
C22 C32 C42 118.2(4) .
C22 C32 H32 120.9 .
C42 C32 H32 120.9 .
C32 C42 C52 119.3(4) .
C32 C42 H42 120.3 .
C52 C42 H42 120.3 .
C62 C52 C42 118.5(4) .
C62 C52 H52 120.8 .
C42 C52 H52 120.8 .
N12 C62 C52 123.6(4) .
N12 C62 H62 118.2 .
C52 C62 H62 118.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C21 1.419(5) .
O11 C51 1.426(4) .
O21 C61 1.432(4) .
O21 H21O 0.8501 .
O31 C41 1.432(5) .
O31 C21 1.432(5) .
O41 C71 1.437(5) .
O41 H41O 0.8606 .
C21 C321 1.523(5) .
C21 C351 1.525(6) .
C41 C51 1.538(6) .
C41 C71 1.546(5) .
C41 H41 0.9800 .
C51 C61 1.549(6) .
C51 H51 0.9800 .
C61 C141 1.524(6) .
C61 C81 1.540(5) .
C71 C261 1.531(5) .
C71 C201 1.534(6) .
C81 C131 1.380(6) .
C81 C91 1.383(6) .
C91 C101 1.387(6) .
C91 H91 0.9300 .
C101 C111 1.366(6) .
C101 H101 0.9300 .
C111 C121 1.372(7) .
C111 H111 0.9300 .
C121 C131 1.393(7) .
C121 H121 0.9300 .
C131 H131 0.9300 .
C141 C191 1.395(6) .
C141 C151 1.395(6) .
C151 C161 1.395(7) .
C151 H151 0.9300 .
C161 C171 1.376(7) .
C161 H161 0.9300 .
C171 C181 1.391(7) .
C171 H171 0.9300 .
C181 C191 1.388(6) .
C181 H181 0.9300 .
C191 H191 0.9300 .
C201 C211 1.390(6) .
C201 C251 1.393(6) .
C211 C221 1.389(6) .
C211 H211 0.9300 .
C221 C231 1.392(7) .
C221 H221 0.9300 .
C231 C241 1.385(7) .
C231 H231 0.9300 .
C241 C251 1.385(6) .
C241 H241 0.9300 .
C251 H251 0.9300 .
C261 C311 1.385(6) .
C261 C271 1.393(6) .
C271 C281 1.385(6) .
C271 H271 0.9300 .
C281 C291 1.373(7) .
C281 H281 0.9300 .
C291 C301 1.382(7) .
C291 H291 0.9300 .
C301 C311 1.390(6) .
C301 H301 0.9300 .
C311 H311 0.9300 .
C321 C331 1.529(6) .
C321 H32C 0.9700 .
C321 H32D 0.9700 .
C331 C341 1.534(6) .
C331 H33C 0.9700 .
C331 H33D 0.9700 .
C341 C351 1.528(6) .
C341 H34C 0.9700 .
C341 H34D 0.9700 .
C351 H35C 0.9700 .
C351 H35D 0.9700 .
Se12 C22 1.930(4) .
Se12 Se12 2.3036(11) 8_675
N12 C22 1.338(5) .
N12 C62 1.343(6) .
C22 C32 1.373(6) .
C32 C42 1.375(6) .
C32 H32 0.9300 .
C42 C52 1.378(6) .
C42 H42 0.9300 .
C52 C62 1.369(6) .
C52 H52 0.9300 .
C62 H62 0.9300 .
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
O21 H21O O41 0.85 1.85 2.682(4) 166.5 .
O41 H41O N12 0.86 1.93 2.789(4) 174.0 8_675
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
C51 O11 C21 O31 32.0(4) .
C51 O11 C21 C321 154.0(3) .
C51 O11 C21 C351 -92.1(4) .
C41 O31 C21 O11 -14.8(4) .
C41 O31 C21 C321 -134.6(4) .
C41 O31 C21 C351 107.1(4) .
C21 O31 C41 C51 -6.6(4) .
C21 O31 C41 C71 -133.8(3) .
C21 O11 C51 C41 -35.2(4) .
C21 O11 C51 C61 -161.6(3) .
O31 C41 C51 O11 25.2(4) .
C71 C41 C51 O11 147.4(3) .
O31 C41 C51 C61 146.0(3) .
C71 C41 C51 C61 -91.8(5) .
O11 C51 C61 O21 -169.2(3) .
C41 C51 C61 O21 73.8(4) .
O11 C51 C61 C141 68.0(4) .
C41 C51 C61 C141 -49.0(5) .
O11 C51 C61 C81 -56.2(4) .
C41 C51 C61 C81 -173.1(3) .
O31 C41 C71 O41 -173.4(3) .
C51 C41 C71 O41 67.7(4) .
O31 C41 C71 C261 -58.6(4) .
C51 C41 C71 C261 -177.6(3) .
O31 C41 C71 C201 68.1(4) .
C51 C41 C71 C201 -50.8(5) .
O21 C61 C81 C131 -145.0(4) .
C141 C61 C81 C131 -25.8(6) .
C51 C61 C81 C131 101.4(5) .
O21 C61 C81 C91 34.2(5) .
C141 C61 C81 C91 153.4(4) .
C51 C61 C81 C91 -79.4(5) .
C131 C81 C91 C101 -0.1(7) .
C61 C81 C91 C101 -179.4(4) .
C81 C91 C101 C111 -0.4(8) .
C91 C101 C111 C121 0.7(8) .
C101 C111 C121 C131 -0.5(8) .
C91 C81 C131 C121 0.2(8) .
C61 C81 C131 C121 179.4(5) .
C111 C121 C131 C81 0.1(9) .
O21 C61 C141 C191 -154.0(4) .
C81 C61 C141 C191 89.7(5) .
C51 C61 C141 C191 -33.3(5) .
O21 C61 C141 C151 31.2(5) .
C81 C61 C141 C151 -85.1(5) .
C51 C61 C141 C151 151.9(4) .
C191 C141 C151 C161 -2.0(7) .
C61 C141 C151 C161 173.2(4) .
C141 C151 C161 C171 1.8(8) .
C151 C161 C171 C181 -0.1(8) .
C161 C171 C181 C191 -1.3(7) .
C171 C181 C191 C141 1.1(7) .
C151 C141 C191 C181 0.5(6) .
C61 C141 C191 C181 -174.4(4) .
O41 C71 C201 C211 -12.7(5) .
C261 C71 C201 C211 -132.7(4) .
C41 C71 C201 C211 100.6(4) .
O41 C71 C201 C251 171.8(3) .
C261 C71 C201 C251 51.7(5) .
C41 C71 C201 C251 -75.0(5) .
C251 C201 C211 C221 1.1(6) .
C71 C201 C211 C221 -174.6(4) .
C201 C211 C221 C231 0.5(7) .
C211 C221 C231 C241 -1.2(7) .
C221 C231 C241 C251 0.4(7) .
C231 C241 C251 C201 1.2(7) .
C211 C201 C251 C241 -1.9(6) .
C71 C201 C251 C241 173.8(4) .
O41 C71 C261 C311 86.9(4) .
C201 C71 C261 C311 -150.8(4) .
C41 C71 C261 C311 -25.1(6) .
O41 C71 C261 C271 -84.9(5) .
C201 C71 C261 C271 37.4(5) .
C41 C71 C261 C271 163.1(4) .
C311 C261 C271 C281 -2.6(7) .
C71 C261 C271 C281 169.6(4) .
C261 C271 C281 C291 1.8(8) .
C271 C281 C291 C301 0.1(8) .
C281 C291 C301 C311 -1.1(7) .
C271 C261 C311 C301 1.6(7) .
C71 C261 C311 C301 -170.4(4) .
C291 C301 C311 C261 0.2(7) .
O11 C21 C321 C331 90.5(4) .
O31 C21 C321 C331 -151.9(4) .
C351 C21 C321 C331 -27.7(5) .
C21 C321 C331 C341 2.3(6) .
C321 C331 C341 C351 24.0(6) .
O11 C21 C351 C341 -75.2(4) .
O31 C21 C351 C341 165.7(3) .
C321 C21 C351 C341 42.3(4) .
C331 C341 C351 C21 -40.8(5) .
C62 N12 C22 C32 1.1(7) .
C62 N12 C22 Se12 177.2(4) .
Se12 Se12 C22 N12 174.2(3) 8_675
Se12 Se12 C22 C32 -9.7(4) 8_675
N12 C22 C32 C42 -0.4(8) .
Se12 C22 C32 C42 -176.0(4) .
C22 C32 C42 C52 0.6(8) .
C32 C42 C52 C62 -1.5(8) .
C22 N12 C62 C52 -2.1(8) .
C42 C52 C62 N12 2.3(8) .
