#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023467.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_4023467
loop_
_publ_author_name
'Marek J. Potrzebowski'
'Wojciech M. Potrzebowski'
'Agata Jeziorna'
'Wlodzimierz Ciesielski'
'Jarosław Gajda'
'Grzegorz D. Bujacz'
'Maksymilian Chruszcz'
'Wladek Minor'
_publ_section_title
;
 Synthesis and Solid-State Study of Supramolecular Host-Guest
 Assemblies: Bis[6-O,6-O'-(1,2:3,4-diisopropylidene-α-D-
 galactopyranosyl)thiophosphoryl] Dichalcogenides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4388
_journal_page_last               4397
_journal_paper_doi               10.1021/jo8002997
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H76 O24 P2 S2.93 Se1.07, 2(C3 H8 O)'
_chemical_formula_sum            'C54 H92 O26 P2 S2.93 Se1.07'
_chemical_formula_weight         1397.48
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.ac.uk/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-07-22
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.717(1)
_cell_length_b                   11.717(1)
_cell_length_c                   42.414(1)
_cell_measurement_reflns_used    71300
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     5042.8(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'HKL2000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'HKL2000 (Otwinowski & Minor, 1997)'
_diffrn_ambient_temperature      103(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_detector_type            RAXIS3S
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method
;
 'ω scan with χ offset
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_ratio -0.03
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_radiation_wavelength_id  1
_diffrn_radiation_wavelength_wt  1.0
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            21337
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         21337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.5306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                19223
_reflns_number_total             21337
_reflns_observed_criterion       >-3sigma(I)
_reflns_scale_group_code         SG1
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8002997-File005.cif
_cod_data_source_block           sm
_cod_original_sg_symbol_Hall     P32
_cod_database_code               4023467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.51109(4) 0.65737(3) 0.283799(9) 0.01980(11) Uani 0.529(2) 1 d P A 1
S2A S 0.51109(4) 0.65737(3) 0.283799(9) 0.01980(11) Uani 0.471(2) 1 d P A 2
Se1 Se 0.69106(3) 0.66706(3) 0.305494(9) 0.01928(11) Uani 0.536(2) 1 d P B 3
S1A S 0.69106(3) 0.66706(3) 0.305494(9) 0.01928(11) Uani 0.464(2) 1 d P B 4
P1 P 0.61809(6) 0.49742(6) 0.336861(15) 0.01434(12) Uani 1 1 d . . .
P2 P 0.43369(6) 0.48936(6) 0.251671(15) 0.01439(12) Uani 1 1 d . . .
S2 S 0.33554(7) 0.52394(7) 0.220714(18) 0.02614(14) Uani 1 1 d . A .
S1 S 0.76295(6) 0.53964(7) 0.364694(17) 0.02347(14) Uani 1 1 d . B .
O6A O 0.35883(15) 0.35780(16) 0.27131(4) 0.0158(3) Uani 1 1 d . A .
O6D O 0.55099(16) 0.46872(16) 0.24070(4) 0.0167(3) Uani 1 1 d . A .
O2A O 0.17969(17) -0.02922(17) 0.34232(4) 0.0174(3) Uani 1 1 d . . .
O6B O 0.48172(16) 0.46874(16) 0.35117(4) 0.0167(3) Uani 1 1 d . B .
O2C O 0.35827(17) -0.02495(17) 0.24686(4) 0.0179(3) Uani 1 1 d . . .
O4D O 0.83301(17) 0.48390(19) 0.23439(4) 0.0208(4) Uani 1 1 d . A .
O6C O 0.56117(16) 0.36592(16) 0.31721(4) 0.0162(3) Uani 1 1 d . B .
O1'D O 0.73006(18) 0.56762(18) 0.12745(4) 0.0208(4) Uani 1 1 d . A .
O1C O 0.64630(16) 0.16442(17) 0.26986(5) 0.0204(4) Uani 1 1 d . . .
O1A O 0.07025(16) 0.15162(16) 0.31760(4) 0.0174(3) Uani 1 1 d . . .
O1'C O 0.55450(18) 0.07835(18) 0.22046(5) 0.0232(4) Uani 1 1 d . . .
O2B O 0.17527(18) 0.29637(18) 0.44392(5) 0.0222(4) Uani 1 1 d . . .
O3A O -0.03625(16) -0.10034(17) 0.27500(5) 0.0213(4) Uani 1 1 d . . .
O4A O 0.10153(18) 0.09650(17) 0.25182(5) 0.0221(4) Uani 1 1 d . . .
O3D O 0.96865(17) 0.49245(19) 0.19537(4) 0.0216(4) Uani 1 1 d . . .
O3B O 0.06548(17) 0.46078(18) 0.38983(5) 0.0205(4) Uani 1 1 d . . .
O1'A O 0.08614(18) 0.07672(18) 0.36716(4) 0.0204(4) Uani 1 1 d . . .
O1'B O 0.33937(19) 0.48937(18) 0.46331(4) 0.0245(4) Uani 1 1 d . . .
O3C O 0.50928(19) -0.09178(18) 0.31336(5) 0.0222(4) Uani 1 1 d . . .
O1D O 0.79430(17) 0.62155(16) 0.17968(4) 0.0179(3) Uani 1 1 d . . .
O2D O 0.71133(18) 0.36769(17) 0.13656(5) 0.0209(4) Uani 1 1 d . A .
C2A C 0.0611(2) -0.0619(2) 0.32524(6) 0.0185(5) Uani 1 1 d . . .
H22 H -0.0088 -0.1508 0.3309 0.022 Uiso 1 1 calc R . .
C5D C 0.6945(2) 0.5100(2) 0.19641(6) 0.0161(5) Uani 1 1 d . A .
H23 H 0.6186 0.4593 0.1826 0.019 Uiso 1 1 calc R . .
C6D C 0.6568(2) 0.5730(2) 0.22242(6) 0.0181(5) Uani 1 1 d . . .
H85A H 0.7322 0.6255 0.2359 0.022 Uiso 1 1 calc R A .
H85B H 0.6276 0.6303 0.2135 0.022 Uiso 1 1 calc R . .
O4B O 0.22175(17) 0.49624(18) 0.35350(4) 0.0202(4) Uani 1 1 d . . .
C5B C 0.3607(2) 0.4869(2) 0.39399(6) 0.0149(4) Uani 1 1 d . B .
H26 H 0.3759 0.4257 0.4066 0.018 Uiso 1 1 calc R . .
C4C C 0.4828(2) 0.0938(2) 0.31117(6) 0.0154(4) Uani 1 1 d . . .
H27 H 0.4105 0.1046 0.3193 0.019 Uiso 1 1 calc R . .
O1B O 0.35785(17) 0.58321(16) 0.41414(4) 0.0184(4) Uani 1 1 d . . .
C1A C 0.0261(2) 0.0402(2) 0.33719(6) 0.0196(5) Uani 1 1 d . . .
H29 H -0.0697 -0.0020 0.3397 0.023 Uiso 1 1 calc R . .
C10A C -0.0123(2) -0.0283(2) 0.24614(7) 0.0200(5) Uani 1 1 d . . .
C10D C 0.9542(2) 0.4839(3) 0.22885(6) 0.0205(5) Uani 1 1 d . . .
C10B C 0.0982(2) 0.4922(3) 0.35758(6) 0.0189(5) Uani 1 1 d . . .
O1L1 O 0.9733(2) 0.9169(2) 0.11899(5) 0.0325(5) Uani 1 1 d . . .
H25 H 0.9048 0.9137 0.1134 0.049 Uiso 1 1 calc R . .
C8A C 0.2990(3) 0.1187(3) 0.38474(7) 0.0243(6) Uani 1 1 d . . .
H34A H 0.3521 0.0789 0.3885 0.036 Uiso 1 1 calc R . .
H34B H 0.2885 0.1551 0.4041 0.036 Uiso 1 1 calc R . .
H34C H 0.3412 0.1876 0.3694 0.036 Uiso 1 1 calc R . .
C3C C 0.4293(2) -0.0475(2) 0.29846(6) 0.0176(5) Uani 1 1 d . . .
H35 H 0.3367 -0.1038 0.3044 0.021 Uiso 1 1 calc R . .
C4B C 0.2302(2) 0.4109(2) 0.37646(6) 0.0161(5) Uani 1 1 d . . .
H36 H 0.2229 0.3324 0.3663 0.019 Uiso 1 1 calc R . .
C4D C 0.7479(2) 0.4223(2) 0.20792(6) 0.0167(5) Uani 1 1 d . . .
H37 H 0.6756 0.3347 0.2136 0.020 Uiso 1 1 calc R A .
C10C C 0.5579(2) -0.0202(2) 0.34212(7) 0.0200(5) Uani 1 1 d . . .
C11A C 0.0128(3) -0.0981(3) 0.21925(7) 0.0243(6) Uani 1 1 d . . .
H39A H -0.0652 -0.1814 0.2154 0.036 Uiso 1 1 calc R . .
H39B H 0.0842 -0.1124 0.2247 0.036 Uiso 1 1 calc R . .
H39C H 0.0353 -0.0448 0.2006 0.036 Uiso 1 1 calc R . .
C2B C 0.1471(2) 0.3962(2) 0.43321(6) 0.0200(5) Uani 1 1 d . . .
H40 H 0.0738 0.3920 0.4453 0.024 Uiso 1 1 calc R . .
C5C C 0.5599(2) 0.1977(2) 0.28620(6) 0.0167(5) Uani 1 1 d . B .
H41 H 0.4986 0.2019 0.2712 0.020 Uiso 1 1 calc R . .
O4C O 0.56998(18) 0.10590(17) 0.33614(5) 0.0219(4) Uani 1 1 d . . .
C3B C 0.1121(2) 0.3730(3) 0.39867(6) 0.0189(5) Uani 1 1 d . . .
H43 H 0.0434 0.2813 0.3951 0.023 Uiso 1 1 calc R . .
C9A C 0.0930(3) -0.0992(3) 0.39543(7) 0.0259(6) Uani 1 1 d . . .
H44A H 0.1452 -0.1401 0.3992 0.039 Uiso 1 1 calc R . .
H44B H 0.0098 -0.1626 0.3865 0.039 Uiso 1 1 calc R . .
H44C H 0.0783 -0.0675 0.4150 0.039 Uiso 1 1 calc R . .
C2D C 0.8327(2) 0.4612(3) 0.15069(6) 0.0197(5) Uani 1 1 d . . .
H45 H 0.9066 0.4714 0.1378 0.024 Uiso 1 1 calc R A .
C5A C 0.1929(2) 0.1896(2) 0.30238(6) 0.0147(5) Uani 1 1 d . A .
H46 H 0.2580 0.1971 0.3180 0.018 Uiso 1 1 calc R . .
C7A C 0.1655(3) 0.0159(3) 0.37265(6) 0.0203(5) Uani 1 1 d . . .
C4A C 0.1738(2) 0.0871(2) 0.27774(6) 0.0160(4) Uani 1 1 d . . .
H48 H 0.2593 0.1008 0.2706 0.019 Uiso 1 1 calc R . .
C2C C 0.4468(2) -0.0550(2) 0.26327(6) 0.0183(5) Uani 1 1 d . . .
H49 H 0.4297 -0.1431 0.2575 0.022 Uiso 1 1 calc R . .
C11C C 0.4612(3) -0.0890(3) 0.36888(7) 0.0244(6) Uani 1 1 d . . .
H50A H 0.4513 -0.1745 0.3722 0.037 Uiso 1 1 calc R . .
H50B H 0.3774 -0.0983 0.3635 0.037 Uiso 1 1 calc R . .
H50C H 0.4939 -0.0376 0.3878 0.037 Uiso 1 1 calc R . .
C7D C 0.6789(3) 0.4375(2) 0.11417(6) 0.0204(5) Uani 1 1 d . . .
C6B C 0.4771(2) 0.5647(2) 0.37221(6) 0.0186(5) Uani 1 1 d . . .
H52A H 0.4653 0.6287 0.3602 0.022 Uiso 1 1 calc R B .
H52B H 0.5581 0.6111 0.3842 0.022 Uiso 1 1 calc R . .
C3A C 0.0878(2) -0.0545(2) 0.29029(6) 0.0174(5) Uani 1 1 d . . .
H53 H 0.1260 -0.1094 0.2846 0.021 Uiso 1 1 calc R . .
C6C C 0.6487(2) 0.3334(2) 0.30007(6) 0.0175(5) Uani 1 1 d . . .
H54A H 0.7132 0.3320 0.3142 0.021 Uiso 1 1 calc R B .
H54B H 0.6948 0.3972 0.2835 0.021 Uiso 1 1 calc R . .
C1C C 0.5818(2) 0.0497(2) 0.25108(7) 0.0207(5) Uani 1 1 d . . .
H55 H 0.6385 0.0107 0.2492 0.025 Uiso 1 1 calc R . .
C8C C 0.3829(3) 0.1217(3) 0.20445(7) 0.0259(6) Uani 1 1 d . . .
H56A H 0.2894 0.0831 0.2019 0.039 Uiso 1 1 calc R . .
H56B H 0.4258 0.1557 0.1846 0.039 Uiso 1 1 calc R . .
H56C H 0.4139 0.1921 0.2195 0.039 Uiso 1 1 calc R . .
C8D C 0.5303(3) 0.3712(3) 0.11176(7) 0.0243(5) Uani 1 1 d . A .
H57A H 0.4960 0.2842 0.1033 0.036 Uiso 1 1 calc R . .
H57B H 0.5069 0.4219 0.0982 0.036 Uiso 1 1 calc R . .
H57C H 0.4937 0.3656 0.1323 0.036 Uiso 1 1 calc R . .
C9C C 0.3660(3) -0.0987(3) 0.19382(7) 0.0286(6) Uani 1 1 d . . .
H58A H 0.2724 -0.1387 0.1910 0.043 Uiso 1 1 calc R . .
H58B H 0.3861 -0.1621 0.2026 0.043 Uiso 1 1 calc R . .
H58C H 0.4092 -0.0691 0.1738 0.043 Uiso 1 1 calc R . .
C6A C 0.2370(2) 0.3240(2) 0.28763(6) 0.0166(5) Uani 1 1 d . . .
H86A H 0.1712 0.3193 0.2730 0.020 Uiso 1 1 calc R A .
H86B H 0.2519 0.3888 0.3037 0.020 Uiso 1 1 calc R . .
C12D C 1.0646(3) 0.6060(3) 0.24372(8) 0.0283(6) Uani 1 1 d . . .
H60A H 1.0538 0.6009 0.2662 0.042 Uiso 1 1 calc R . .
H60B H 1.0631 0.6822 0.2360 0.042 Uiso 1 1 calc R . .
H60C H 1.1474 0.6126 0.2384 0.042 Uiso 1 1 calc R . .
C12A C -0.1282(3) -0.0080(3) 0.24057(8) 0.0290(6) Uani 1 1 d . . .
H61A H -0.2053 -0.0913 0.2362 0.044 Uiso 1 1 calc R . .
H61B H -0.1098 0.0501 0.2230 0.044 Uiso 1 1 calc R . .
H61C H -0.1431 0.0301 0.2590 0.044 Uiso 1 1 calc R . .
C1D C 0.8279(2) 0.5905(2) 0.15052(6) 0.0190(5) Uani 1 1 d . A .
H62 H 0.9133 0.6634 0.1436 0.023 Uiso 1 1 calc R . .
C7B C 0.2611(3) 0.3521(3) 0.47069(7) 0.0251(6) Uani 1 1 d . . .
C11B C 0.1203(3) 0.6296(3) 0.35141(8) 0.0283(6) Uani 1 1 d . . .
H64A H 0.1432 0.6521 0.3297 0.042 Uiso 1 1 calc R . .
H64B H 0.1907 0.6919 0.3646 0.042 Uiso 1 1 calc R . .
H64C H 0.0412 0.6314 0.3561 0.042 Uiso 1 1 calc R . .
C3D C 0.8394(2) 0.4115(2) 0.18300(6) 0.0182(5) Uani 1 1 d . A .
H65 H 0.8200 0.3200 0.1816 0.022 Uiso 1 1 calc R . .
C2L2 C 0.2051(3) 0.3410(4) 0.14288(9) 0.0400(8) Uani 1 1 d . . .
H66A H 0.2217 0.2999 0.1250 0.048 Uiso 1 1 calc R . .
H66B H 0.2895 0.4099 0.1507 0.048 Uiso 1 1 calc R . .
C7C C 0.4137(2) 0.0180(3) 0.21608(7) 0.0210(5) Uani 1 1 d . . .
C12C C 0.6933(3) -0.0005(3) 0.34799(8) 0.0285(6) Uani 1 1 d . . .
H68A H 0.6867 -0.0842 0.3521 0.043 Uiso 1 1 calc R . .
H68B H 0.7320 0.0563 0.3659 0.043 Uiso 1 1 calc R . .
H68C H 0.7475 0.0389 0.3298 0.043 Uiso 1 1 calc R . .
C2L1 C 1.1410(3) 0.8636(3) 0.10613(9) 0.0391(8) Uani 1 1 d . . .
H69A H 1.1249 0.8176 0.1261 0.047 Uiso 1 1 calc R . .
H69B H 1.1646 0.8173 0.0908 0.047 Uiso 1 1 calc R . .
C12B C -0.0065(3) 0.3874(3) 0.33634(7) 0.0254(6) Uani 1 1 d . . .
H70A H 0.0173 0.4110 0.3147 0.038 Uiso 1 1 calc R . .
H70B H -0.0900 0.3811 0.3404 0.038 Uiso 1 1 calc R . .
H70C H -0.0127 0.3039 0.3405 0.038 Uiso 1 1 calc R . .
C1B C 0.2755(2) 0.5253(3) 0.44054(6) 0.0205(5) Uani 1 1 d . . .
H71 H 0.2537 0.5886 0.4498 0.025 Uiso 1 1 calc R . .
C1L1 C 1.0142(3) 0.8580(3) 0.09544(7) 0.0289(6) Uani 1 1 d . . .
H72A H 1.0289 0.9049 0.0757 0.035 Uiso 1 1 calc R . .
H72B H 0.9460 0.7671 0.0922 0.035 Uiso 1 1 calc R . .
C11D C 0.9442(3) 0.3566(3) 0.24083(7) 0.0244(6) Uani 1 1 d . . .
H73A H 0.9340 0.3520 0.2633 0.037 Uiso 1 1 calc R . .
H73B H 1.0228 0.3550 0.2353 0.037 Uiso 1 1 calc R . .
H73C H 0.8693 0.2826 0.2314 0.037 Uiso 1 1 calc R . .
C8B C 0.3498(3) 0.2934(3) 0.47307(8) 0.0348(7) Uani 1 1 d . . .
H74A H 0.2980 0.2014 0.4781 0.052 Uiso 1 1 calc R . .
H74B H 0.4141 0.3378 0.4893 0.052 Uiso 1 1 calc R . .
H74C H 0.3937 0.3036 0.4533 0.052 Uiso 1 1 calc R . .
C9B C 0.1807(3) 0.3331(3) 0.50043(7) 0.0367(7) Uani 1 1 d . . .
H75A H 0.1298 0.2409 0.5053 0.055 Uiso 1 1 calc R . .
H75B H 0.1226 0.3676 0.4971 0.055 Uiso 1 1 calc R . .
H75C H 0.2390 0.3789 0.5177 0.055 Uiso 1 1 calc R . .
C1L2 C 0.1383(4) 0.2395(4) 0.16834(10) 0.0496(9) Uani 1 1 d . . .
H76A H 0.1973 0.2087 0.1751 0.059 Uiso 1 1 calc R . .
H76B H 0.1227 0.2811 0.1863 0.059 Uiso 1 1 calc R . .
C3L1 C 1.2558(3) 1.0013(4) 0.11003(9) 0.0443(9) Uani 1 1 d . . .
H77A H 1.3319 0.9972 0.1167 0.066 Uiso 1 1 calc R . .
H77B H 1.2345 1.0472 0.1256 0.066 Uiso 1 1 calc R . .
H77C H 1.2740 1.0471 0.0903 0.066 Uiso 1 1 calc R . .
C9D C 0.7454(3) 0.4493(3) 0.08269(7) 0.0291(6) Uani 1 1 d . A .
H79A H 0.7122 0.3632 0.0737 0.044 Uiso 1 1 calc R . .
H79B H 0.8388 0.4896 0.0857 0.044 Uiso 1 1 calc R . .
H79C H 0.7272 0.5026 0.0687 0.044 Uiso 1 1 calc R . .
O1L2 O 0.0165(2) 0.1290(2) 0.15899(7) 0.0505(7) Uani 1 1 d . . .
H80A H 0.0291 0.0916 0.1442 0.076 Uiso 1 1 calc R . .
C3L2 C 0.1253(4) 0.4027(4) 0.13199(11) 0.0532(10) Uani 1 1 d . . .
H84A H 0.1729 0.4666 0.1159 0.080 Uiso 1 1 calc R . .
H84B H 0.1099 0.4452 0.1495 0.080 Uiso 1 1 calc R . .
H84C H 0.0424 0.3355 0.1237 0.080 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 0.0033 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'
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'
S S 0.1246 0.1234 '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
O6C P1 O6B 96.12(9) . . ?
O6C P1 S1 117.70(7) . . ?
O6B P1 S1 119.25(8) . . ?
O6C P1 Se1 110.47(7) . . ?
O6B P1 Se1 108.79(7) . . ?
S1 P1 Se1 104.32(4) . . ?
O6A P2 O6D 96.15(9) . . ?
O6A P2 S2 117.97(7) . . ?
O6D P2 S2 119.34(8) . . ?
O6A P2 Se2 109.20(7) . . ?
O6D P2 Se2 108.72(7) . . ?
S2 P2 Se2 105.04(4) . . ?
C6A O6A P2 120.56(14) . . ?
C6D O6D P2 117.99(14) . . ?
C7A O2A C2A 106.01(18) . . ?
C6B O6B P1 119.65(14) . . ?
C2C O2C C7C 105.83(18) . . ?
C4D O4D C10D 108.07(18) . . ?
C6C O6C P1 120.74(14) . . ?
C1D O1'D C7D 109.67(19) . . ?
C1C O1C C5C 114.65(18) . . ?
C1A O1A C5A 113.59(18) . . ?
C1C O1'C C7C 109.86(19) . . ?
C2B O2B C7B 105.8(2) . . ?
C3A O3A C10A 107.67(18) . . ?
C10A O4A C4A 109.81(18) . . ?
C3D O3D C10D 105.68(19) . . ?
C10B O3B C3B 106.75(18) . . ?
C1A O1'A C7A 109.94(19) . . ?
C1B O1'B C7B 110.4(2) . . ?
C3C O3C C10C 107.89(18) . . ?
C1D O1D C5D 114.10(18) . . ?
C2D O2D C7D 106.85(19) . . ?
O2A C2A C3A 109.55(19) . . ?
O2A C2A C1A 103.0(2) . . ?
C3A C2A C1A 114.1(2) . . ?
O2A C2A H22 110.0 . . ?
C3A C2A H22 110.0 . . ?
C1A C2A H22 110.0 . . ?
O1D C5D C6D 102.75(18) . . ?
O1D C5D C4D 110.50(18) . . ?
C6D C5D C4D 114.5(2) . . ?
O1D C5D H23 109.6 . . ?
C6D C5D H23 109.6 . . ?
C4D C5D H23 109.6 . . ?
O6D C6D C5D 108.23(19) . . ?
O6D C6D H85A 110.1 . . ?
C5D C6D H85A 110.1 . . ?
O6D C6D H85B 110.1 . . ?
C5D C6D H85B 110.1 . . ?
H85A C6D H85B 108.4 . . ?
C4B O4B C10B 108.37(18) . . ?
O1B C5B C6B 105.00(18) . . ?
O1B C5B C4B 109.88(18) . . ?
C6B C5B C4B 113.1(2) . . ?
O1B C5B H26 109.6 . . ?
C6B C5B H26 109.6 . . ?
C4B C5B H26 109.6 . . ?
O4C C4C C5C 109.10(19) . . ?
O4C C4C C3C 104.57(18) . . ?
C5C C4C C3C 112.0(2) . . ?
O4C C4C H27 110.3 . . ?
C5C C4C H27 110.3 . . ?
C3C C4C H27 110.3 . . ?
C1B O1B C5B 112.03(18) . . ?
O1A C1A O1'A 110.7(2) . . ?
O1A C1A C2A 114.3(2) . . ?
O1'A C1A C2A 104.4(2) . . ?
O1A C1A H29 109.1 . . ?
O1'A C1A H29 109.1 . . ?
C2A C1A H29 109.1 . . ?
O4A C10A O3A 105.52(19) . . ?
O4A C10A C12A 108.6(2) . . ?
O3A C10A C12A 107.5(2) . . ?
O4A C10A C11A 110.3(2) . . ?
O3A C10A C11A 111.0(2) . . ?
C12A C10A C11A 113.6(2) . . ?
O3D C10D O4D 104.17(19) . . ?
O3D C10D C12D 109.6(2) . . ?
O4D C10D C12D 108.1(2) . . ?
O3D C10D C11D 110.4(2) . . ?
O4D C10D C11D 110.6(2) . . ?
C12D C10D C11D 113.5(2) . . ?
O3B C10B O4B 105.18(19) . . ?
O3B C10B C11B 108.8(2) . . ?
O4B C10B C11B 108.0(2) . . ?
O3B C10B C12B 110.9(2) . . ?
O4B C10B C12B 110.3(2) . . ?
C11B C10B C12B 113.3(2) . . ?
C1L1 O1L1 H25 109.5 . . ?
C7A C8A H34A 109.5 . . ?
C7A C8A H34B 109.5 . . ?
H34A C8A H34B 109.5 . . ?
C7A C8A H34C 109.5 . . ?
H34A C8A H34C 109.5 . . ?
H34B C8A H34C 109.5 . . ?
O3C C3C C2C 106.5(2) . . ?
O3C C3C C4C 104.29(19) . . ?
C2C C3C C4C 114.3(2) . . ?
O3C C3C H35 110.5 . . ?
C2C C3C H35 110.5 . . ?
C4C C3C H35 110.5 . . ?
O4B C4B C5B 108.82(19) . . ?
O4B C4B C3B 104.50(18) . . ?
C5B C4B C3B 111.3(2) . . ?
O4B C4B H36 110.7 . . ?
C5B C4B H36 110.7 . . ?
C3B C4B H36 110.7 . . ?
O4D C4D C5D 109.1(2) . . ?
O4D C4D C3D 103.82(18) . . ?
C5D C4D C3D 111.7(2) . . ?
O4D C4D H37 110.7 . . ?
C5D C4D H37 110.7 . . ?
C3D C4D H37 110.7 . . ?
O3C C10C O4C 105.0(2) . . ?
O3C C10C C12C 108.2(2) . . ?
O4C C10C C12C 108.5(2) . . ?
O3C C10C C11C 110.7(2) . . ?
O4C C10C C11C 110.0(2) . . ?
C12C C10C C11C 114.0(2) . . ?
C10A C11A H39A 109.5 . . ?
C10A C11A H39B 109.5 . . ?
H39A C11A H39B 109.5 . . ?
C10A C11A H39C 109.5 . . ?
H39A C11A H39C 109.5 . . ?
H39B C11A H39C 109.5 . . ?
O2B C2B C3B 108.2(2) . . ?
O2B C2B C1B 103.1(2) . . ?
C3B C2B C1B 114.6(2) . . ?
O2B C2B H40 110.2 . . ?
C3B C2B H40 110.2 . . ?
C1B C2B H40 110.2 . . ?
O1C C5C C6C 105.39(18) . . ?
O1C C5C C4C 109.68(19) . . ?
C6C C5C C4C 112.9(2) . . ?
O1C C5C H41 109.6 . . ?
C6C C5C H41 109.6 . . ?
C4C C5C H41 109.6 . . ?
C4C O4C C10C 109.38(18) . . ?
O3B C3B C2B 107.0(2) . . ?
O3B C3B C4B 104.0(2) . . ?
C2B C3B C4B 114.6(2) . . ?
O3B C3B H43 110.3 . . ?
C2B C3B H43 110.3 . . ?
C4B C3B H43 110.3 . . ?
C7A C9A H44A 109.5 . . ?
C7A C9A H44B 109.5 . . ?
H44A C9A H44B 109.5 . . ?
C7A C9A H44C 109.5 . . ?
H44A C9A H44C 109.5 . . ?
H44B C9A H44C 109.5 . . ?
O2D C2D C3D 108.1(2) . . ?
O2D C2D C1D 103.95(19) . . ?
C3D C2D C1D 114.7(2) . . ?
O2D C2D H45 109.9 . . ?
C3D C2D H45 109.9 . . ?
C1D C2D H45 109.9 . . ?
O1A C5A C4A 109.65(19) . . ?
O1A C5A C6A 105.94(18) . . ?
C4A C5A C6A 111.9(2) . . ?
O1A C5A H46 109.8 . . ?
C4A C5A H46 109.8 . . ?
C6A C5A H46 109.8 . . ?
O2A C7A O1'A 105.0(2) . . ?
O2A C7A C8A 109.6(2) . . ?
O1'A C7A C8A 109.1(2) . . ?
O2A C7A C9A 111.0(2) . . ?
O1'A C7A C9A 109.1(2) . . ?
C8A C7A C9A 112.8(2) . . ?
O4A C4A C5A 109.18(19) . . ?
O4A C4A C3A 104.81(18) . . ?
C5A C4A C3A 111.8(2) . . ?
O4A C4A H48 110.3 . . ?
C5A C4A H48 110.3 . . ?
C3A C4A H48 110.3 . . ?
O2C C2C C3C 109.2(2) . . ?
O2C C2C C1C 103.0(2) . . ?
C3C C2C C1C 113.8(2) . . ?
O2C C2C H49 110.2 . . ?
C3C C2C H49 110.2 . . ?
C1C C2C H49 110.2 . . ?
C10C C11C H50A 109.5 . . ?
C10C C11C H50B 109.5 . . ?
H50A C11C H50B 109.5 . . ?
C10C C11C H50C 109.5 . . ?
H50A C11C H50C 109.5 . . ?
H50B C11C H50C 109.5 . . ?
O2D C7D O1'D 104.9(2) . . ?
O2D C7D C8D 108.6(2) . . ?
O1'D C7D C8D 109.4(2) . . ?
O2D C7D C9D 111.5(2) . . ?
O1'D C7D C9D 108.9(2) . . ?
C8D C7D C9D 113.2(2) . . ?
O6B C6B C5B 106.15(18) . . ?
O6B C6B H52A 110.5 . . ?
C5B C6B H52A 110.5 . . ?
O6B C6B H52B 110.5 . . ?
C5B C6B H52B 110.5 . . ?
H52A C6B H52B 108.7 . . ?
O3A C3A C2A 106.4(2) . . ?
O3A C3A C4A 104.02(19) . . ?
C2A C3A C4A 114.0(2) . . ?
O3A C3A H53 110.7 . . ?
C2A C3A H53 110.7 . . ?
C4A C3A H53 110.7 . . ?
O6C C6C C5C 105.34(18) . . ?
O6C C6C H54A 110.7 . . ?
C5C C6C H54A 110.7 . . ?
O6C C6C H54B 110.7 . . ?
C5C C6C H54B 110.7 . . ?
H54A C6C H54B 108.8 . . ?
O1C C1C O1'C 111.6(2) . . ?
O1C C1C C2C 114.8(2) . . ?
O1'C C1C C2C 103.6(2) . . ?
O1C C1C H55 108.9 . . ?
O1'C C1C H55 108.9 . . ?
C2C C1C H55 108.9 . . ?
C7C C8C H56A 109.5 . . ?
C7C C8C H56B 109.5 . . ?
H56A C8C H56B 109.5 . . ?
C7C C8C H56C 109.5 . . ?
H56A C8C H56C 109.5 . . ?
H56B C8C H56C 109.5 . . ?
C7D C8D H57A 109.5 . . ?
C7D C8D H57B 109.5 . . ?
H57A C8D H57B 109.5 . . ?
C7D C8D H57C 109.5 . . ?
H57A C8D H57C 109.5 . . ?
H57B C8D H57C 109.5 . . ?
C7C C9C H58A 109.5 . . ?
C7C C9C H58B 109.5 . . ?
H58A C9C H58B 109.5 . . ?
C7C C9C H58C 109.5 . . ?
H58A C9C H58C 109.5 . . ?
H58B C9C H58C 109.5 . . ?
O6A C6A C5A 104.80(18) . . ?
O6A C6A H86A 110.8 . . ?
C5A C6A H86A 110.8 . . ?
O6A C6A H86B 110.8 . . ?
C5A C6A H86B 110.8 . . ?
H86A C6A H86B 108.9 . . ?
C10D C12D H60A 109.5 . . ?
C10D C12D H60B 109.5 . . ?
H60A C12D H60B 109.5 . . ?
C10D C12D H60C 109.5 . . ?
H60A C12D H60C 109.5 . . ?
H60B C12D H60C 109.5 . . ?
C10A C12A H61A 109.5 . . ?
C10A C12A H61B 109.5 . . ?
H61A C12A H61B 109.5 . . ?
C10A C12A H61C 109.5 . . ?
H61A C12A H61C 109.5 . . ?
H61B C12A H61C 109.5 . . ?
O1D C1D O1'D 110.5(2) . . ?
O1D C1D C2D 113.8(2) . . ?
O1'D C1D C2D 103.8(2) . . ?
O1D C1D H62 109.5 . . ?
O1'D C1D H62 109.5 . . ?
C2D C1D H62 109.5 . . ?
O1'B C7B O2B 104.3(2) . . ?
O1'B C7B C8B 109.1(2) . . ?
O2B C7B C8B 109.3(2) . . ?
O1'B C7B C9B 110.3(2) . . ?
O2B C7B C9B 110.3(2) . . ?
C8B C7B C9B 113.3(3) . . ?
C10B C11B H64A 109.5 . . ?
C10B C11B H64B 109.5 . . ?
H64A C11B H64B 109.5 . . ?
C10B C11B H64C 109.5 . . ?
H64A C11B H64C 109.5 . . ?
H64B C11B H64C 109.5 . . ?
O3D C3D C2D 108.7(2) . . ?
O3D C3D C4D 104.0(2) . . ?
C2D C3D C4D 114.5(2) . . ?
O3D C3D H65 109.8 . . ?
C2D C3D H65 109.8 . . ?
C4D C3D H65 109.8 . . ?
C1L2 C2L2 C3L2 113.3(3) . . ?
C1L2 C2L2 H66A 108.9 . . ?
C3L2 C2L2 H66A 108.9 . . ?
C1L2 C2L2 H66B 108.9 . . ?
C3L2 C2L2 H66B 108.9 . . ?
H66A C2L2 H66B 107.7 . . ?
O2C C7C O1'C 105.1(2) . . ?
O2C C7C C8C 109.4(2) . . ?
O1'C C7C C8C 108.8(2) . . ?
O2C C7C C9C 110.6(2) . . ?
O1'C C7C C9C 109.6(2) . . ?
C8C C7C C9C 113.1(2) . . ?
C10C C12C H68A 109.5 . . ?
C10C C12C H68B 109.5 . . ?
H68A C12C H68B 109.5 . . ?
C10C C12C H68C 109.5 . . ?
H68A C12C H68C 109.5 . . ?
H68B C12C H68C 109.5 . . ?
C3L1 C2L1 C1L1 114.1(3) . . ?
C3L1 C2L1 H69A 108.7 . . ?
C1L1 C2L1 H69A 108.7 . . ?
C3L1 C2L1 H69B 108.7 . . ?
C1L1 C2L1 H69B 108.7 . . ?
H69A C2L1 H69B 107.6 . . ?
C10B C12B H70A 109.5 . . ?
C10B C12B H70B 109.5 . . ?
H70A C12B H70B 109.5 . . ?
C10B C12B H70C 109.5 . . ?
H70A C12B H70C 109.5 . . ?
H70B C12B H70C 109.5 . . ?
O1'B C1B O1B 110.5(2) . . ?
O1'B C1B C2B 104.4(2) . . ?
O1B C1B C2B 114.2(2) . . ?
O1'B C1B H71 109.2 . . ?
O1B C1B H71 109.2 . . ?
C2B C1B H71 109.2 . . ?
O1L1 C1L1 C2L1 109.1(3) . . ?
O1L1 C1L1 H72A 109.9 . . ?
C2L1 C1L1 H72A 109.9 . . ?
O1L1 C1L1 H72B 109.9 . . ?
C2L1 C1L1 H72B 109.9 . . ?
H72A C1L1 H72B 108.3 . . ?
C10D C11D H73A 109.5 . . ?
C10D C11D H73B 109.5 . . ?
H73A C11D H73B 109.5 . . ?
C10D C11D H73C 109.5 . . ?
H73A C11D H73C 109.5 . . ?
H73B C11D H73C 109.5 . . ?
C7B C8B H74A 109.5 . . ?
C7B C8B H74B 109.5 . . ?
H74A C8B H74B 109.5 . . ?
C7B C8B H74C 109.5 . . ?
H74A C8B H74C 109.5 . . ?
H74B C8B H74C 109.5 . . ?
C7B C9B H75A 109.5 . . ?
C7B C9B H75B 109.5 . . ?
H75A C9B H75B 109.5 . . ?
C7B C9B H75C 109.5 . . ?
H75A C9B H75C 109.5 . . ?
H75B C9B H75C 109.5 . . ?
O1L2 C1L2 C2L2 114.1(3) . . ?
O1L2 C1L2 H76A 108.7 . . ?
C2L2 C1L2 H76A 108.7 . . ?
O1L2 C1L2 H76B 108.7 . . ?
C2L2 C1L2 H76B 108.7 . . ?
H76A C1L2 H76B 107.6 . . ?
C2L1 C3L1 H77A 109.5 . . ?
C2L1 C3L1 H77B 109.5 . . ?
H77A C3L1 H77B 109.5 . . ?
C2L1 C3L1 H77C 109.5 . . ?
H77A C3L1 H77C 109.5 . . ?
H77B C3L1 H77C 109.5 . . ?
C7D C9D H79A 109.5 . . ?
C7D C9D H79B 109.5 . . ?
H79A C9D H79B 109.5 . . ?
C7D C9D H79C 109.5 . . ?
H79A C9D H79C 109.5 . . ?
H79B C9D H79C 109.5 . . ?
C1L2 O1L2 H80A 109.5 . . ?
C2L2 C3L2 H84A 109.5 . . ?
C2L2 C3L2 H84B 109.5 . . ?
H84A C3L2 H84B 109.5 . . ?
C2L2 C3L2 H84C 109.5 . . ?
H84A C3L2 H84C 109.5 . . ?
H84B C3L2 H84C 109.5 . . ?
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
Se2 P2 2.1839(7) . ?
Se1 P1 2.1800(7) . ?
P1 O6C 1.5767(18) . ?
P1 O6B 1.5803(17) . ?
P1 S1 1.9182(9) . ?
P2 O6A 1.5772(17) . ?
P2 O6D 1.5800(17) . ?
P2 S2 1.9174(9) . ?
O6A C6A 1.452(3) . ?
O6D C6D 1.455(3) . ?
O2A C7A 1.432(3) . ?
O2A C2A 1.439(3) . ?
O6B C6B 1.458(3) . ?
O2C C2C 1.432(3) . ?
O2C C7C 1.433(3) . ?
O4D C4D 1.434(3) . ?
O4D C10D 1.439(3) . ?
O6C C6C 1.455(3) . ?
O1'D C1D 1.427(3) . ?
O1'D C7D 1.444(3) . ?
O1C C1C 1.413(3) . ?
O1C C5C 1.432(3) . ?
O1A C1A 1.410(3) . ?
O1A C5A 1.429(3) . ?
O1'C C1C 1.417(3) . ?
O1'C C7C 1.446(3) . ?
O2B C2B 1.438(3) . ?
O2B C7B 1.439(3) . ?
O3A C3A 1.428(3) . ?
O3A C10A 1.433(3) . ?
O4A C10A 1.423(3) . ?
O4A C4A 1.425(3) . ?
O3D C3D 1.426(3) . ?
O3D C10D 1.428(3) . ?
O3B C10B 1.419(3) . ?
O3B C3B 1.434(3) . ?
O1'A C1A 1.411(3) . ?
O1'A C7A 1.446(3) . ?
O1'B C1B 1.409(3) . ?
O1'B C7B 1.432(3) . ?
O3C C3C 1.425(3) . ?
O3C C10C 1.428(3) . ?
O1D C1D 1.400(3) . ?
O1D C5D 1.432(3) . ?
O2D C2D 1.422(3) . ?
O2D C7D 1.424(3) . ?
C2A C3A 1.509(4) . ?
C2A C1A 1.531(3) . ?
C2A H22 0.9800 . ?
C5D C6D 1.511(3) . ?
C5D C4D 1.527(3) . ?
C5D H23 0.9800 . ?
C6D H85A 0.9700 . ?
C6D H85B 0.9700 . ?
O4B C4B 1.434(3) . ?
O4B C10B 1.436(3) . ?
C5B O1B 1.429(3) . ?
C5B C6B 1.517(3) . ?
C5B C4B 1.524(3) . ?
C5B H26 0.9800 . ?
C4C O4C 1.428(3) . ?
C4C C5C 1.523(3) . ?
C4C C3C 1.546(3) . ?
C4C H27 0.9800 . ?
O1B C1B 1.411(3) . ?
C1A H29 0.9800 . ?
C10A C12A 1.509(4) . ?
C10A C11A 1.516(4) . ?
C10D C12D 1.505(4) . ?
C10D C11D 1.524(4) . ?
C10B C11B 1.519(4) . ?
C10B C12B 1.523(4) . ?
O1L1 C1L1 1.425(4) . ?
O1L1 H25 0.8200 . ?
C8A C7A 1.509(4) . ?
C8A H34A 0.9600 . ?
C8A H34B 0.9600 . ?
C8A H34C 0.9600 . ?
C3C C2C 1.515(4) . ?
C3C H35 0.9800 . ?
C4B C3B 1.544(3) . ?
C4B H36 0.9800 . ?
C4D C3D 1.555(3) . ?
C4D H37 0.9800 . ?
C10C O4C 1.435(3) . ?
C10C C12C 1.505(4) . ?
C10C C11C 1.519(4) . ?
C11A H39A 0.9600 . ?
C11A H39B 0.9600 . ?
C11A H39C 0.9600 . ?
C2B C3B 1.509(4) . ?
C2B C1B 1.540(4) . ?
C2B H40 0.9800 . ?
C5C C6C 1.517(3) . ?
C5C H41 0.9800 . ?
C3B H43 0.9800 . ?
C9A C7A 1.526(4) . ?
C9A H44A 0.9600 . ?
C9A H44B 0.9600 . ?
C9A H44C 0.9600 . ?
C2D C3D 1.506(4) . ?
C2D C1D 1.545(3) . ?
C2D H45 0.9800 . ?
C5A C4A 1.521(3) . ?
C5A C6A 1.526(3) . ?
C5A H46 0.9800 . ?
C4A C3A 1.543(3) . ?
C4A H48 0.9800 . ?
C2C C1C 1.528(4) . ?
C2C H49 0.9800 . ?
C11C H50A 0.9600 . ?
C11C H50B 0.9600 . ?
C11C H50C 0.9600 . ?
C7D C8D 1.514(4) . ?
C7D C9D 1.517(4) . ?
C6B H52A 0.9700 . ?
C6B H52B 0.9700 . ?
C3A H53 0.9800 . ?
C6C H54A 0.9700 . ?
C6C H54B 0.9700 . ?
C1C H55 0.9800 . ?
C8C C7C 1.513(4) . ?
C8C H56A 0.9600 . ?
C8C H56B 0.9600 . ?
C8C H56C 0.9600 . ?
C8D H57A 0.9600 . ?
C8D H57B 0.9600 . ?
C8D H57C 0.9600 . ?
C9C C7C 1.520(4) . ?
C9C H58A 0.9600 . ?
C9C H58B 0.9600 . ?
C9C H58C 0.9600 . ?
C6A H86A 0.9700 . ?
C6A H86B 0.9700 . ?
C12D H60A 0.9600 . ?
C12D H60B 0.9600 . ?
C12D H60C 0.9600 . ?
C12A H61A 0.9600 . ?
C12A H61B 0.9600 . ?
C12A H61C 0.9600 . ?
C1D H62 0.9800 . ?
C7B C8B 1.509(4) . ?
C7B C9B 1.523(4) . ?
C11B H64A 0.9600 . ?
C11B H64B 0.9600 . ?
C11B H64C 0.9600 . ?
C3D H65 0.9800 . ?
C2L2 C1L2 1.504(5) . ?
C2L2 C3L2 1.512(5) . ?
C2L2 H66A 0.9700 . ?
C2L2 H66B 0.9700 . ?
C12C H68A 0.9600 . ?
C12C H68B 0.9600 . ?
C12C H68C 0.9600 . ?
C2L1 C3L1 1.506(5) . ?
C2L1 C1L1 1.523(4) . ?
C2L1 H69A 0.9700 . ?
C2L1 H69B 0.9700 . ?
C12B H70A 0.9600 . ?
C12B H70B 0.9600 . ?
C12B H70C 0.9600 . ?
C1B H71 0.9800 . ?
C1L1 H72A 0.9700 . ?
C1L1 H72B 0.9700 . ?
C11D H73A 0.9600 . ?
C11D H73B 0.9600 . ?
C11D H73C 0.9600 . ?
C8B H74A 0.9600 . ?
C8B H74B 0.9600 . ?
C8B H74C 0.9600 . ?
C9B H75A 0.9600 . ?
C9B H75B 0.9600 . ?
C9B H75C 0.9600 . ?
C1L2 O1L2 1.422(4) . ?
C1L2 H76A 0.9700 . ?
C1L2 H76B 0.9700 . ?
C3L1 H77A 0.9600 . ?
C3L1 H77B 0.9600 . ?
C3L1 H77C 0.9600 . ?
C9D H79A 0.9600 . ?
C9D H79B 0.9600 . ?
C9D H79C 0.9600 . ?
O1L2 H80A 0.8200 . ?
C3L2 H84A 0.9600 . ?
C3L2 H84B 0.9600 . ?
C3L2 H84C 0.9600 . ?
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
O6D P2 O6A C6A 179.85(18) . . . . ?
S2 P2 O6A C6A -52.18(19) . . . . ?
Se2 P2 O6A C6A 67.56(18) . . . . ?
O6A P2 O6D C6D -176.37(18) . . . . ?
S2 P2 O6D C6D 56.64(19) . . . . ?
Se2 P2 O6D C6D -63.68(18) . . . . ?
O6C P1 O6B C6B -179.64(18) . . . . ?
S1 P1 O6B C6B 53.8(2) . . . . ?
Se1 P1 O6B C6B -65.56(18) . . . . ?
O6B P1 O6C C6C -175.48(18) . . . . ?
S1 P1 O6C C6C -47.8(2) . . . . ?
Se1 P1 O6C C6C 71.82(18) . . . . ?
C7A O2A C2A C3A 156.1(2) . . . . ?
C7A O2A C2A C1A 34.3(2) . . . . ?
C1D O1D C5D C6D -167.89(19) . . . . ?
C1D O1D C5D C4D 69.6(3) . . . . ?
P2 O6D C6D C5D -138.93(17) . . . . ?
O1D C5D C6D O6D 177.86(19) . . . . ?
C4D C5D C6D O6D -62.3(3) . . . . ?
C6B C5B O1B C1B -165.9(2) . . . . ?
C4B C5B O1B C1B 72.2(2) . . . . ?
C5A O1A C1A O1'A 83.3(2) . . . . ?
C5A O1A C1A C2A -34.2(3) . . . . ?
C7A O1'A C1A O1A -117.3(2) . . . . ?
C7A O1'A C1A C2A 6.1(3) . . . . ?
O2A C2A C1A O1A 96.4(2) . . . . ?
C3A C2A C1A O1A -22.2(3) . . . . ?
O2A C2A C1A O1'A -24.6(2) . . . . ?
C3A C2A C1A O1'A -143.3(2) . . . . ?
C4A O4A C10A O3A 21.0(3) . . . . ?
C4A O4A C10A C12A 135.9(2) . . . . ?
C4A O4A C10A C11A -99.0(2) . . . . ?
C3A O3A C10A O4A -29.5(2) . . . . ?
C3A O3A C10A C12A -145.2(2) . . . . ?
C3A O3A C10A C11A 90.0(2) . . . . ?
C3D O3D C10D O4D -39.0(2) . . . . ?
C3D O3D C10D C12D -154.5(2) . . . . ?
C3D O3D C10D C11D 79.8(2) . . . . ?
C4D O4D C10D O3D 30.9(2) . . . . ?
C4D O4D C10D C12D 147.4(2) . . . . ?
C4D O4D C10D C11D -87.7(2) . . . . ?
C3B O3B C10B O4B -34.7(2) . . . . ?
C3B O3B C10B C11B -150.2(2) . . . . ?
C3B O3B C10B C12B 84.5(2) . . . . ?
C4B O4B C10B O3B 27.2(2) . . . . ?
C4B O4B C10B C11B 143.3(2) . . . . ?
C4B O4B C10B C12B -92.5(2) . . . . ?
C10C O3C C3C C2C 146.7(2) . . . . ?
C10C O3C C3C C4C 25.5(3) . . . . ?
O4C C4C C3C O3C -10.4(2) . . . . ?
C5C C4C C3C O3C 107.6(2) . . . . ?
O4C C4C C3C C2C -126.3(2) . . . . ?
C5C C4C C3C C2C -8.3(3) . . . . ?
C10B O4B C4B C5B -128.5(2) . . . . ?
C10B O4B C4B C3B -9.5(2) . . . . ?
O1B C5B C4B O4B 70.9(2) . . . . ?
C6B C5B C4B O4B -46.0(3) . . . . ?
O1B C5B C4B C3B -43.7(3) . . . . ?
C6B C5B C4B C3B -160.67(19) . . . . ?
C10D O4D C4D C5D -130.5(2) . . . . ?
C10D O4D C4D C3D -11.3(2) . . . . ?
O1D C5D C4D O4D 74.8(2) . . . . ?
C6D C5D C4D O4D -40.6(3) . . . . ?
O1D C5D C4D C3D -39.3(3) . . . . ?
C6D C5D C4D C3D -154.7(2) . . . . ?
C3C O3C C10C O4C -31.0(2) . . . . ?
C3C O3C C10C C12C -146.7(2) . . . . ?
C3C O3C C10C C11C 87.7(2) . . . . ?
C7B O2B C2B C3B 155.0(2) . . . . ?
C7B O2B C2B C1B 33.2(2) . . . . ?
C1C O1C C5C C6C -170.8(2) . . . . ?
C1C O1C C5C C4C 67.3(3) . . . . ?
O4C C4C C5C O1C 70.8(2) . . . . ?
C3C C4C C5C O1C -44.4(3) . . . . ?
O4C C4C C5C C6C -46.4(3) . . . . ?
C3C C4C C5C C6C -161.65(19) . . . . ?
C5C C4C O4C C10C -128.2(2) . . . . ?
C3C C4C O4C C10C -8.2(3) . . . . ?
O3C C10C O4C C4C 23.9(3) . . . . ?
C12C C10C O4C C4C 139.4(2) . . . . ?
C11C C10C O4C C4C -95.3(2) . . . . ?
C10B O3B C3B C2B 149.8(2) . . . . ?
C10B O3B C3B C4B 28.1(2) . . . . ?
O2B C2B C3B O3B 171.48(19) . . . . ?
C1B C2B C3B O3B -74.1(3) . . . . ?
O2B C2B C3B C4B -73.8(3) . . . . ?
C1B C2B C3B C4B 40.6(3) . . . . ?
O4B C4B C3B O3B -11.2(2) . . . . ?
C5B C4B C3B O3B 106.1(2) . . . . ?
O4B C4B C3B C2B -127.6(2) . . . . ?
C5B C4B C3B C2B -10.3(3) . . . . ?
C7D O2D C2D C3D 154.3(2) . . . . ?
C7D O2D C2D C1D 31.9(2) . . . . ?
C1A O1A C5A C4A 69.6(3) . . . . ?
C1A O1A C5A C6A -169.5(2) . . . . ?
C2A O2A C7A O1'A -31.1(2) . . . . ?
C2A O2A C7A C8A -148.1(2) . . . . ?
C2A O2A C7A C9A 86.7(2) . . . . ?
C1A O1'A C7A O2A 14.9(3) . . . . ?
C1A O1'A C7A C8A 132.2(2) . . . . ?
C1A O1'A C7A C9A -104.2(2) . . . . ?
C10A O4A C4A C5A -124.9(2) . . . . ?
C10A O4A C4A C3A -5.0(3) . . . . ?
O1A C5A C4A O4A 71.5(2) . . . . ?
C6A C5A C4A O4A -45.7(3) . . . . ?
O1A C5A C4A C3A -44.0(3) . . . . ?
C6A C5A C4A C3A -161.22(19) . . . . ?
C7C O2C C2C C3C 157.33(19) . . . . ?
C7C O2C C2C C1C 36.1(2) . . . . ?
O3C C3C C2C O2C 173.98(18) . . . . ?
C4C C3C C2C O2C -71.5(2) . . . . ?
O3C C3C C2C C1C -71.6(2) . . . . ?
C4C C3C C2C C1C 43.0(3) . . . . ?
C2D O2D C7D O1'D -32.6(2) . . . . ?
C2D O2D C7D C8D -149.5(2) . . . . ?
C2D O2D C7D C9D 85.1(2) . . . . ?
C1D O1'D C7D O2D 19.8(3) . . . . ?
C1D O1'D C7D C8D 136.2(2) . . . . ?
C1D O1'D C7D C9D -99.6(2) . . . . ?
P1 O6B C6B C5B -151.49(16) . . . . ?
O1B C5B C6B O6B -179.57(18) . . . . ?
C4B C5B C6B O6B -59.8(3) . . . . ?
C10A O3A C3A C2A 146.5(2) . . . . ?
C10A O3A C3A C4A 25.8(2) . . . . ?
O2A C2A C3A O3A 174.47(18) . . . . ?
C1A C2A C3A O3A -70.6(2) . . . . ?
O2A C2A C3A C4A -71.5(2) . . . . ?
C1A C2A C3A C4A 43.4(3) . . . . ?
O4A C4A C3A O3A -12.7(2) . . . . ?
C5A C4A C3A O3A 105.4(2) . . . . ?
O4A C4A C3A C2A -128.1(2) . . . . ?
C5A C4A C3A C2A -9.9(3) . . . . ?
P1 O6C C6C C5C 176.27(16) . . . . ?
O1C C5C C6C O6C -178.87(19) . . . . ?
C4C C5C C6C O6C -59.1(3) . . . . ?
C5C O1C C1C O1'C 86.7(2) . . . . ?
C5C O1C C1C C2C -30.8(3) . . . . ?
C7C O1'C C1C O1C -113.5(2) . . . . ?
C7C O1'C C1C C2C 10.5(3) . . . . ?
O2C C2C C1C O1C 93.6(2) . . . . ?
C3C C2C C1C O1C -24.5(3) . . . . ?
O2C C2C C1C O1'C -28.4(2) . . . . ?
C3C C2C C1C O1'C -146.5(2) . . . . ?
P2 O6A C6A C5A 177.64(16) . . . . ?
O1A C5A C6A O6A -177.81(18) . . . . ?
C4A C5A C6A O6A -58.3(2) . . . . ?
C5D O1D C1D O1'D 77.3(2) . . . . ?
C5D O1D C1D C2D -39.0(3) . . . . ?
C7D O1'D C1D O1D -122.8(2) . . . . ?
C7D O1'D C1D C2D -0.5(2) . . . . ?
O2D C2D C1D O1D 101.2(2) . . . . ?
C3D C2D C1D O1D -16.7(3) . . . . ?
O2D C2D C1D O1'D -19.0(2) . . . . ?
C3D C2D C1D O1'D -136.9(2) . . . . ?
C1B O1'B C7B O2B 21.3(3) . . . . ?
C1B O1'B C7B C8B 137.9(2) . . . . ?
C1B O1'B C7B C9B -97.1(3) . . . . ?
C2B O2B C7B O1'B -34.2(2) . . . . ?
C2B O2B C7B C8B -150.7(2) . . . . ?
C2B O2B C7B C9B 84.2(3) . . . . ?
C10D O3D C3D C2D 153.7(2) . . . . ?
C10D O3D C3D C4D 31.3(2) . . . . ?
O2D C2D C3D O3D 170.61(18) . . . . ?
C1D C2D C3D O3D -73.9(3) . . . . ?
O2D C2D C3D C4D -73.6(3) . . . . ?
C1D C2D C3D C4D 41.9(3) . . . . ?
O4D C4D C3D O3D -12.2(2) . . . . ?
C5D C4D C3D O3D 105.2(2) . . . . ?
O4D C4D C3D C2D -130.7(2) . . . . ?
C5D C4D C3D C2D -13.3(3) . . . . ?
C2C O2C C7C O1'C -30.1(2) . . . . ?
C2C O2C C7C C8C -146.7(2) . . . . ?
C2C O2C C7C C9C 88.1(2) . . . . ?
C1C O1'C C7C O2C 11.3(3) . . . . ?
C1C O1'C C7C C8C 128.3(2) . . . . ?
C1C O1'C C7C C9C -107.6(2) . . . . ?
C7B O1'B C1B O1B -124.1(2) . . . . ?
C7B O1'B C1B C2B -0.8(3) . . . . ?
C5B O1B C1B O1'B 77.9(2) . . . . ?
C5B O1B C1B C2B -39.5(3) . . . . ?
O2B C2B C1B O1'B -19.8(2) . . . . ?
C3B C2B C1B O1'B -137.2(2) . . . . ?
O2B C2B C1B O1B 101.0(2) . . . . ?
C3B C2B C1B O1B -16.4(3) . . . . ?
C3L1 C2L1 C1L1 O1L1 -62.9(4) . . . . ?
C3L2 C2L2 C1L2 O1L2 62.3(4) . . . . ?
