#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023466.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_4023466
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 S2.77 Se1.23, C3 H8 O'
_chemical_formula_sum            'C52.2 H86.87 O25.4 P2 S2.77 Se1.23'
_chemical_formula_weight         1368.95
_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                   11.745(1)
_cell_length_b                   11.745(1)
_cell_length_c                   42.937(1)
_cell_measurement_reflns_used    59355
_cell_measurement_temperature    103(1)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.8
_cell_volume                     5129.4
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (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    'HKL-2000 (Otwinowski & Minor, 1997)'
_diffrn_ambient_temperature      103(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_detector_type            RAXIS3S
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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_refln_crystal_id         crystal1
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0470
_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       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            59355
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         2.8
_diffrn_scale_group_code         sg1
_diffrn_source_type              RAXIS3S
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2158
_exptl_crystal_id                crystal1
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystals_number           1
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         19989
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0445
_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)+(0.0525P)²+2.7847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                16341
_reflns_number_total             19989
_reflns_observed_criterion       >-3sigma(I)
_reflns_scale_group_code         SG1
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8002997-File004.cif
_cod_data_source_block           sm
_cod_original_sg_symbol_Hall     P32
_cod_original_formula_sum        'C52.20 H86.87 O25.40 P2 S2.77 Se1.23'
_cod_database_code               4023466
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
Se1 Se 0.83383(4) 0.31933(4) 0.680439(11) 0.03250(15) Uani 0.626(3) 1 d P A 2
S1A S 0.83383(4) 0.31933(4) 0.680439(11) 0.03250(15) Uani 0.374(3) 1 d P A 3
Se2 Se 1.01252(4) 0.32389(4) 0.701605(10) 0.02891(14) Uani 0.605(3) 1 d P B 4
S2A S 1.01252(4) 0.32389(4) 0.701605(10) 0.02891(14) Uani 0.395(3) 1 d P B 5
P1 P 0.93551(6) 0.15349(7) 0.732774(18) 0.02005(14) Uani 1 1 d . . .
S1 S 1.07641(8) 0.19148(9) 0.76105(2) 0.03467(18) Uani 1 1 d . B .
P2 P 0.75121(7) 0.15107(7) 0.64891(2) 0.02427(15) Uani 1 1 d . . .
S2 S 0.64748(10) 0.18495(12) 0.62010(3) 0.0513(3) Uani 1 1 d . A .
O6A O 0.87868(18) 0.02319(18) 0.71309(5) 0.0222(4) Uani 1 1 d . B .
O6B O 0.86657(19) 0.13145(19) 0.63615(5) 0.0249(4) Uani 1 1 d . A .
O2C O 0.4988(2) -0.3717(2) 0.73783(6) 0.0278(5) Uani 1 1 d . . .
O6C O 0.68001(18) 0.02023(19) 0.66837(5) 0.0241(4) Uani 1 1 d . A .
O2A O 0.6769(2) -0.3594(2) 0.64102(6) 0.0277(4) Uani 1 1 d . . .
O1C O 0.39506(19) -0.1852(2) 0.71497(6) 0.0282(5) Uani 1 1 d . . .
O1B O 1.1157(2) 0.28556(19) 0.57743(5) 0.0262(4) Uani 1 1 d . . .
O4A O 0.8862(2) -0.2377(2) 0.72949(6) 0.0297(5) Uani 1 1 d . . .
O1D O 0.6842(2) 0.2388(2) 0.81071(6) 0.0309(5) Uani 1 1 d . . .
O4D O 0.5356(2) 0.1427(2) 0.75231(6) 0.0314(5) Uani 1 1 d . . .
O4C O 0.4171(2) -0.2383(2) 0.64998(6) 0.0351(5) Uani 1 1 d . A .
O1A O 0.96338(19) -0.1724(2) 0.66427(6) 0.0287(5) Uani 1 1 d . . .
O4B O 1.1547(2) 0.1598(2) 0.63273(6) 0.0308(5) Uani 1 1 d . A .
C2C C 0.3808(3) -0.4015(3) 0.72132(8) 0.0278(6) Uani 1 1 d . . .
H16 H 0.3103 -0.4902 0.7267 0.033 Uiso 1 1 calc R . .
O3B O 1.2892(2) 0.1570(3) 0.59582(6) 0.0351(5) Uani 1 1 d . A .
O1'C O 0.4084(2) -0.2657(2) 0.76335(6) 0.0316(5) Uani 1 1 d . . .
O3A O 0.8284(2) -0.4312(2) 0.70571(6) 0.0331(5) Uani 1 1 d . . .
C4A C 0.8000(3) -0.2470(3) 0.70521(8) 0.0247(6) Uani 1 1 d . . .
H20 H 0.7276 -0.2374 0.7135 0.030 Uiso 1 1 calc R . .
C4D C 0.5527(3) 0.0626(3) 0.77456(8) 0.0264(6) Uani 1 1 d . . .
H21 H 0.5462 -0.0154 0.7646 0.032 Uiso 1 1 calc R . .
C5D C 0.6857(3) 0.1433(3) 0.79032(7) 0.0243(6) Uani 1 1 d . B .
H22 H 0.7069 0.0850 0.8022 0.029 Uiso 1 1 calc R . .
O2B O 1.0387(3) 0.0306(2) 0.53646(6) 0.0422(6) Uani 1 1 d . A .
C6C C 0.5601(3) -0.0139(3) 0.68539(7) 0.0228(5) Uani 1 1 d . . .
H24A H 0.4933 -0.0173 0.6715 0.027 Uiso 1 1 calc R A .
H24B H 0.5769 0.0499 0.7017 0.027 Uiso 1 1 calc R . .
O3C O 0.2840(2) -0.4381(2) 0.67182(6) 0.0334(5) Uani 1 1 d . . .
O1'A O 0.8728(2) -0.2533(2) 0.61532(6) 0.0340(5) Uani 1 1 d . . .
O3D O 0.3882(2) 0.1074(3) 0.79041(6) 0.0361(5) Uani 1 1 d . . .
C5B C 1.0153(3) 0.1747(3) 0.59373(7) 0.0224(5) Uani 1 1 d . A .
H28 H 0.9427 0.1210 0.5795 0.027 Uiso 1 1 calc R . .
C6B C 0.9697(3) 0.2359(3) 0.61808(8) 0.0261(6) Uani 1 1 d . . .
H29A H 1.0425 0.2931 0.6315 0.031 Uiso 1 1 calc R A .
H29B H 0.9368 0.2880 0.6081 0.031 Uiso 1 1 calc R . .
C10D C 0.4124(3) 0.1379(3) 0.75833(8) 0.0301(6) Uani 1 1 d . . .
O1'B O 1.0635(2) 0.2312(2) 0.52578(6) 0.0355(5) Uani 1 1 d . A .
O2D O 0.5190(2) -0.0450(3) 0.84129(7) 0.0481(7) Uani 1 1 d . . .
C5C C 0.5168(2) -0.1481(3) 0.69922(7) 0.0225(5) Uani 1 1 d . A .
H33 H 0.5825 -0.1425 0.7141 0.027 Uiso 1 1 calc R . .
C1C C 0.3483(3) -0.2992(3) 0.73378(8) 0.0285(6) Uani 1 1 d . . .
H34 H 0.2529 -0.3398 0.7362 0.034 Uiso 1 1 calc R . .
O1'D O 0.6768(2) 0.1520(3) 0.85960(6) 0.0445(6) Uani 1 1 d . . .
C10C C 0.3035(3) -0.3630(3) 0.64416(8) 0.0316(7) Uani 1 1 d . . .
C8C C 0.6211(4) -0.2262(4) 0.77971(10) 0.0383(8) Uani 1 1 d . . .
H38A H 0.6136 -0.1965 0.8000 0.057 Uiso 1 1 calc R . .
H38B H 0.6589 -0.1530 0.7656 0.057 Uiso 1 1 calc R . .
H38C H 0.6764 -0.2646 0.7808 0.057 Uiso 1 1 calc R . .
C10A C 0.8732(3) -0.3641(3) 0.73476(8) 0.0295(6) Uani 1 1 d . . .
C4B C 1.0701(3) 0.0921(3) 0.60736(8) 0.0262(6) Uani 1 1 d . . .
H40 H 0.9986 0.0060 0.6140 0.031 Uiso 1 1 calc R A .
C3C C 0.4073(3) -0.3919(3) 0.68663(8) 0.0272(6) Uani 1 1 d . A .
H41 H 0.4460 -0.4458 0.6807 0.033 Uiso 1 1 calc R . .
C3B C 1.1609(3) 0.0761(3) 0.58341(8) 0.0317(7) Uani 1 1 d . A .
H42 H 1.1402 -0.0157 0.5827 0.038 Uiso 1 1 calc R . .
C4C C 0.4924(3) -0.2498(3) 0.67452(8) 0.0243(6) Uani 1 1 d . . .
H43 H 0.5762 -0.2367 0.6664 0.029 Uiso 1 1 calc R A .
C10B C 1.2748(3) 0.1577(3) 0.62863(8) 0.0316(7) Uani 1 1 d . . .
C1A C 0.9003(3) -0.2843(3) 0.64515(9) 0.0309(7) Uani 1 1 d . . .
H45 H 0.9573 -0.3227 0.6429 0.037 Uiso 1 1 calc R . .
C6A C 0.9658(2) -0.0073(3) 0.69553(7) 0.0228(5) Uani 1 1 d . . .
H46A H 1.0299 -0.0105 0.7092 0.027 Uiso 1 1 calc R B .
H46B H 1.0120 0.0586 0.6796 0.027 Uiso 1 1 calc R . .
C3D C 0.4392(3) 0.0231(4) 0.79818(9) 0.0351(7) Uani 1 1 d . . .
H47 H 0.3716 -0.0692 0.7952 0.042 Uiso 1 1 calc R . .
C5A C 0.8776(3) -0.1408(3) 0.68087(7) 0.0220(5) Uani 1 1 d . B .
H48 H 0.8166 -0.1348 0.6663 0.026 Uiso 1 1 calc R . .
C3A C 0.7477(3) -0.3869(3) 0.69162(8) 0.0278(6) Uani 1 1 d . . .
H49 H 0.6554 -0.4443 0.6974 0.033 Uiso 1 1 calc R . .
C7C C 0.4859(3) -0.3281(3) 0.76818(8) 0.0313(7) Uani 1 1 d . . .
C1B C 1.1552(3) 0.2533(3) 0.54951(8) 0.0299(6) Uani 1 1 d . A .
H51 H 1.2418 0.3256 0.5434 0.036 Uiso 1 1 calc R . .
C2A C 0.7652(3) -0.3904(3) 0.65677(9) 0.0300(7) Uani 1 1 d . . .
H52 H 0.7486 -0.4776 0.6504 0.036 Uiso 1 1 calc R . .
C9A C 0.6866(4) -0.4292(4) 0.58825(10) 0.0454(9) Uani 1 1 d . . .
H53A H 0.7250 -0.3974 0.5681 0.068 Uiso 1 1 calc R . .
H53B H 0.5925 -0.4739 0.5866 0.068 Uiso 1 1 calc R . .
H53C H 0.7133 -0.4889 0.5960 0.068 Uiso 1 1 calc R . .
C2B C 1.1597(4) 0.1247(4) 0.55103(9) 0.0387(8) Uani 1 1 d . . .
H54 H 1.2348 0.1335 0.5391 0.046 Uiso 1 1 calc R A .
C7B C 1.0139(4) 0.1010(3) 0.51282(9) 0.0365(7) Uani 1 1 d . . .
C12C C 0.3283(3) -0.4263(3) 0.61628(10) 0.0391(8) Uani 1 1 d . . .
H56A H 0.2517 -0.5101 0.6123 0.059 Uiso 1 1 calc R . .
H56B H 0.4019 -0.4383 0.6204 0.059 Uiso 1 1 calc R . .
H56C H 0.3469 -0.3707 0.5984 0.059 Uiso 1 1 calc R . .
C9C C 0.4158(4) -0.4424(4) 0.79024(10) 0.0453(9) Uani 1 1 d . . .
H57A H 0.4087 -0.4106 0.8103 0.068 Uiso 1 1 calc R . .
H57B H 0.4647 -0.4876 0.7921 0.068 Uiso 1 1 calc R . .
H57C H 0.3295 -0.5018 0.7824 0.068 Uiso 1 1 calc R . .
C11A C 0.7731(3) -0.4356(3) 0.76031(10) 0.0366(8) Uani 1 1 d . . .
H58A H 0.8052 -0.3889 0.7796 0.055 Uiso 1 1 calc R . .
H58B H 0.7593 -0.5229 0.7625 0.055 Uiso 1 1 calc R . .
H58C H 0.6916 -0.4402 0.7550 0.055 Uiso 1 1 calc R . .
C7A C 0.7326(3) -0.3137(3) 0.61063(9) 0.0331(7) Uani 1 1 d . . .
C12B C 1.2646(4) 0.0346(4) 0.64290(10) 0.0419(9) Uani 1 1 d . A .
H61A H 1.2544 0.0362 0.6651 0.063 Uiso 1 1 calc R . .
H61B H 1.3430 0.0315 0.6383 0.063 Uiso 1 1 calc R . .
H61C H 1.1898 -0.0416 0.6343 0.063 Uiso 1 1 calc R . .
C2D C 0.4817(3) 0.0480(4) 0.83147(9) 0.0427(9) Uani 1 1 d . . .
H62 H 0.4094 0.0398 0.8445 0.051 Uiso 1 1 calc R . .
C1D C 0.6058(3) 0.1814(4) 0.83748(9) 0.0401(8) Uani 1 1 d . . .
H63 H 0.5811 0.2425 0.8466 0.048 Uiso 1 1 calc R . .
C11D C 0.3040(3) 0.0318(4) 0.73860(10) 0.0378(8) Uani 1 1 d . . .
H64A H 0.3223 0.0543 0.7170 0.057 Uiso 1 1 calc R . .
H64B H 0.2214 0.0247 0.7440 0.057 Uiso 1 1 calc R . .
H64C H 0.2999 -0.0508 0.7424 0.057 Uiso 1 1 calc R . .
C12A C 1.0069(3) -0.3465(3) 0.74124(10) 0.0389(8) Uani 1 1 d . . .
H65A H 1.0387 -0.3021 0.7608 0.058 Uiso 1 1 calc R . .
H65B H 1.0663 -0.2951 0.7249 0.058 Uiso 1 1 calc R . .
H65C H 1.0008 -0.4310 0.7421 0.058 Uiso 1 1 calc R . .
C8B C 0.8689(4) 0.0378(3) 0.50832(9) 0.0418(8) Uani 1 1 d . A .
H66A H 0.8360 -0.0482 0.4995 0.063 Uiso 1 1 calc R . .
H66B H 0.8500 0.0905 0.4945 0.063 Uiso 1 1 calc R . .
H66C H 0.8273 0.0303 0.5281 0.063 Uiso 1 1 calc R . .
C2L1 C 0.0293(5) -0.4879(5) 0.83651(13) 0.0562(11) Uani 1 1 d . . .
H67 H 0.0070 -0.4734 0.8576 0.067 Uiso 1 1 calc R . .
C7D C 0.6068(4) 0.0138(5) 0.86665(10) 0.0513(10) Uani 1 1 d . . .
C12D C 0.4322(4) 0.2731(4) 0.75278(13) 0.0513(11) Uani 1 1 d . . .
H69A H 0.4486 0.2943 0.7310 0.077 Uiso 1 1 calc R . .
H69B H 0.5060 0.3362 0.7647 0.077 Uiso 1 1 calc R . .
H69C H 0.3547 0.2751 0.7590 0.077 Uiso 1 1 calc R . .
C11C C 0.1869(4) -0.3438(4) 0.64027(11) 0.0437(9) Uani 1 1 d . . .
H70A H 0.1099 -0.4271 0.6361 0.065 Uiso 1 1 calc R . .
H70B H 0.2023 -0.2852 0.6232 0.065 Uiso 1 1 calc R . .
H70C H 0.1741 -0.3070 0.6590 0.065 Uiso 1 1 calc R . .
C8A C 0.7011(3) -0.2098(4) 0.59979(9) 0.0383(8) Uani 1 1 d . . .
H71A H 0.7388 -0.1786 0.5796 0.057 Uiso 1 1 calc R . .
H71B H 0.7370 -0.1378 0.6143 0.057 Uiso 1 1 calc R . .
H71C H 0.6074 -0.2471 0.5987 0.057 Uiso 1 1 calc R . .
O1L1 O -0.0742(4) -0.5073(4) 0.81654(10) 0.0797(11) Uani 1 1 d . . .
H25 H -0.1063 -0.5802 0.8085 0.120 Uiso 1 1 calc R . .
C3L1 C 0.1532(5) -0.3645(4) 0.82652(12) 0.0567(11) Uani 1 1 d . . .
H74A H 0.1369 -0.2921 0.8259 0.085 Uiso 1 1 calc R . .
H74B H 0.1789 -0.3774 0.8062 0.085 Uiso 1 1 calc R . .
H74C H 0.2223 -0.3456 0.8411 0.085 Uiso 1 1 calc R . .
C1L1 C 0.0474(5) -0.6056(5) 0.83753(14) 0.0624(12) Uani 1 1 d . . .
H77A H -0.0334 -0.6815 0.8438 0.094 Uiso 1 1 calc R . .
H77B H 0.1153 -0.5903 0.8522 0.094 Uiso 1 1 calc R . .
H77C H 0.0720 -0.6204 0.8172 0.094 Uiso 1 1 calc R . .
C8D C 0.7045(5) -0.0333(5) 0.86723(13) 0.0644(14) Uani 1 1 d . . .
H10A H 0.7639 0.0068 0.8844 0.097 Uiso 1 1 calc R . .
H10B H 0.7531 -0.0098 0.8481 0.097 Uiso 1 1 calc R . .
H10C H 0.6588 -0.1272 0.8696 0.097 Uiso 1 1 calc R . .
C11B C 1.3847(4) 0.2828(4) 0.64158(11) 0.0454(9) Uani 1 1 d . A .
H11A H 1.3756 0.2836 0.6638 0.068 Uiso 1 1 calc R . .
H11B H 1.3819 0.3563 0.6327 0.068 Uiso 1 1 calc R . .
H11C H 1.4672 0.2887 0.6366 0.068 Uiso 1 1 calc R . .
C9B C 1.0864(5) 0.1105(5) 0.48291(10) 0.0572(11) Uani 1 1 d . A .
H11D H 1.0537 0.0241 0.4744 0.086 Uiso 1 1 calc R . .
H11E H 1.1786 0.1492 0.4872 0.086 Uiso 1 1 calc R . .
H11F H 1.0728 0.1642 0.4682 0.086 Uiso 1 1 calc R . .
O6D O 0.79949(18) 0.12712(18) 0.74624(5) 0.0232(4) Uani 1 1 d . B .
C6D C 0.7956(3) 0.2226(3) 0.76688(8) 0.0266(6) Uani 1 1 d . . .
H11J H 0.7769 0.2823 0.7553 0.032 Uiso 1 1 calc R B .
H11K H 0.8791 0.2735 0.7775 0.032 Uiso 1 1 calc R . .
C9D C 0.5316(5) -0.0060(8) 0.89703(13) 0.090(2) Uani 1 1 d . . .
H11G H 0.5928 0.0344 0.9138 0.134 Uiso 1 1 calc R . .
H11H H 0.4773 -0.0983 0.9011 0.134 Uiso 1 1 calc R . .
H11I H 0.4774 0.0335 0.8953 0.134 Uiso 1 1 calc R . .
C3L2 C -0.2953(12) -0.5502(12) 0.8793(3) 0.058(3) Uani 0.402(8) 1 d P C 1
H11L H -0.2542 -0.5894 0.8676 0.086 Uiso 0.402(8) 1 calc PR C 1
H11M H -0.3659 -0.6166 0.8914 0.086 Uiso 0.402(8) 1 calc PR C 1
H11N H -0.2317 -0.4840 0.8929 0.086 Uiso 0.402(8) 1 calc PR C 1
C1L2 C -0.4083(14) -0.4332(14) 0.8703(4) 0.093(7) Uani 0.402(8) 1 d P C 1
H11O H -0.4413 -0.3996 0.8544 0.139 Uiso 0.402(8) 1 calc PR C 1
H11P H -0.3477 -0.3622 0.8833 0.139 Uiso 0.402(8) 1 calc PR C 1
H11Q H -0.4802 -0.4967 0.8827 0.139 Uiso 0.402(8) 1 calc PR C 1
O1L2 O -0.2295(10) -0.3951(8) 0.8392(2) 0.068(3) Uani 0.402(8) 1 d P C 1
H26 H -0.1974 -0.4354 0.8309 0.103 Uiso 0.402(8) 1 calc PR C 1
C2L2 C -0.3486(13) -0.4885(9) 0.8573(3) 0.067(4) Uani 0.402(8) 1 d P C 1
H117 H -0.4103 -0.5568 0.8431 0.080 Uiso 0.402(8) 1 calc PR C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
P P 0.1023 0.0942 '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
O6A P1 O6D 96.34(10) . . ?
O6A P1 S1 117.60(8) . . ?
O6D P1 S1 119.04(10) . . ?
O6A P1 Se2 109.91(9) . . ?
O6D P1 Se2 108.55(8) . . ?
S1 P1 Se2 105.08(4) . . ?
O6C P2 O6B 96.74(11) . . ?
O6C P2 S2 117.65(9) . . ?
O6B P2 S2 119.19(10) . . ?
O6C P2 Se1 109.48(9) . . ?
O6B P2 Se1 108.74(9) . . ?
S2 P2 Se1 104.71(5) . . ?
C6A O6A P1 120.62(16) . . ?
C6B O6B P2 118.54(17) . . ?
C7C O2C C2C 105.9(2) . . ?
C6C O6C P2 120.33(17) . . ?
C2A O2A C7A 105.8(2) . . ?
C1C O1C C5C 114.3(2) . . ?
C1B O1B C5B 114.0(2) . . ?
C4A O4A C10A 109.5(2) . . ?
C1D O1D C5D 112.6(3) . . ?
C4D O4D C10D 108.9(2) . . ?
C4C O4C C10C 109.8(2) . . ?
C1A O1A C5A 115.1(2) . . ?
C4B O4B C10B 108.4(2) . . ?
O2C C2C C3C 109.3(2) . . ?
O2C C2C C1C 103.1(2) . . ?
C3C C2C C1C 114.1(3) . . ?
O2C C2C H16 110.1 . . ?
C3C C2C H16 110.1 . . ?
C1C C2C H16 110.1 . . ?
C10B O3B C3B 106.6(2) . . ?
C1C O1'C C7C 110.1(2) . . ?
C3A O3A C10A 107.4(2) . . ?
O4A C4A C5A 109.2(2) . . ?
O4A C4A C3A 104.3(2) . . ?
C5A C4A C3A 111.4(3) . . ?
O4A C4A H20 110.6 . . ?
C5A C4A H20 110.6 . . ?
C3A C4A H20 110.6 . . ?
O4D C4D C5D 109.1(2) . . ?
O4D C4D C3D 104.7(2) . . ?
C5D C4D C3D 110.9(3) . . ?
O4D C4D H21 110.7 . . ?
C5D C4D H21 110.7 . . ?
C3D C4D H21 110.7 . . ?
O1D C5D C4D 110.5(2) . . ?
O1D C5D C6D 105.2(2) . . ?
C4D C5D C6D 112.2(3) . . ?
O1D C5D H22 109.6 . . ?
C4D C5D H22 109.6 . . ?
C6D C5D H22 109.6 . . ?
C7B O2B C2B 105.9(3) . . ?
O6C C6C C5C 105.0(2) . . ?
O6C C6C H24A 110.7 . . ?
C5C C6C H24A 110.7 . . ?
O6C C6C H24B 110.7 . . ?
C5C C6C H24B 110.7 . . ?
H24A C6C H24B 108.8 . . ?
C3C O3C C10C 108.6(2) . . ?
C1A O1'A C7A 110.6(2) . . ?
C10D O3D C3D 107.5(2) . . ?
O1B C5B C6B 103.5(2) . . ?
O1B C5B C4B 110.4(2) . . ?
C6B C5B C4B 113.6(3) . . ?
O1B C5B H28 109.7 . . ?
C6B C5B H28 109.7 . . ?
C4B C5B H28 109.7 . . ?
O6B C6B C5B 108.3(2) . . ?
O6B C6B H29A 110.0 . . ?
C5B C6B H29A 110.0 . . ?
O6B C6B H29B 110.0 . . ?
C5B C6B H29B 110.0 . . ?
H29A C6B H29B 108.4 . . ?
O3D C10D O4D 104.8(2) . . ?
O3D C10D C12D 109.0(3) . . ?
O4D C10D C12D 107.9(3) . . ?
O3D C10D C11D 110.8(3) . . ?
O4D C10D C11D 110.2(3) . . ?
C12D C10D C11D 113.7(3) . . ?
C1B O1'B C7B 109.8(2) . . ?
C7D O2D C2D 106.3(3) . . ?
O1C C5C C4C 108.9(2) . . ?
O1C C5C C6C 105.4(2) . . ?
C4C C5C C6C 112.3(3) . . ?
O1C C5C H33 110.1 . . ?
C4C C5C H33 110.1 . . ?
C6C C5C H33 110.1 . . ?
O1'C C1C O1C 110.3(3) . . ?
O1'C C1C C2C 104.4(2) . . ?
O1C C1C C2C 114.3(3) . . ?
O1'C C1C H34 109.2 . . ?
O1C C1C H34 109.2 . . ?
C2C C1C H34 109.2 . . ?
C1D O1'D C7D 110.0(3) . . ?
O4C C10C O3C 105.5(3) . . ?
O4C C10C C11C 108.6(3) . . ?
O3C C10C C11C 107.9(3) . . ?
O4C C10C C12C 109.5(3) . . ?
O3C C10C C12C 111.4(3) . . ?
C11C C10C C12C 113.5(3) . . ?
C7C C8C H38A 109.5 . . ?
C7C C8C H38B 109.5 . . ?
H38A C8C H38B 109.5 . . ?
C7C C8C H38C 109.5 . . ?
H38A C8C H38C 109.5 . . ?
H38B C8C H38C 109.5 . . ?
O3A C10A O4A 104.6(2) . . ?
O3A C10A C12A 108.0(3) . . ?
O4A C10A C12A 108.9(3) . . ?
O3A C10A C11A 110.9(3) . . ?
O4A C10A C11A 109.9(2) . . ?
C12A C10A C11A 114.1(3) . . ?
O4B C4B C5B 109.8(2) . . ?
O4B C4B C3B 104.1(2) . . ?
C5B C4B C3B 110.8(3) . . ?
O4B C4B H40 110.7 . . ?
C5B C4B H40 110.7 . . ?
C3B C4B H40 110.7 . . ?
O3C C3C C2C 106.3(2) . . ?
O3C C3C C4C 104.4(2) . . ?
C2C C3C C4C 114.2(2) . . ?
O3C C3C H41 110.6 . . ?
C2C C3C H41 110.6 . . ?
C4C C3C H41 110.6 . . ?
O3B C3B C2B 107.5(3) . . ?
O3B C3B C4B 103.5(3) . . ?
C2B C3B C4B 115.3(2) . . ?
O3B C3B H42 110.1 . . ?
C2B C3B H42 110.1 . . ?
C4B C3B H42 110.1 . . ?
O4C C4C C5C 108.9(2) . . ?
O4C C4C C3C 104.7(2) . . ?
C5C C4C C3C 112.4(3) . . ?
O4C C4C H43 110.2 . . ?
C5C C4C H43 110.2 . . ?
C3C C4C H43 110.2 . . ?
O3B C10B O4B 104.1(2) . . ?
O3B C10B C11B 109.1(3) . . ?
O4B C10B C11B 108.1(3) . . ?
O3B C10B C12B 110.3(3) . . ?
O4B C10B C12B 110.9(3) . . ?
C11B C10B C12B 113.8(3) . . ?
O1A C1A O1'A 111.7(3) . . ?
O1A C1A C2A 114.7(3) . . ?
O1'A C1A C2A 103.1(3) . . ?
O1A C1A H45 109.0 . . ?
O1'A C1A H45 109.0 . . ?
C2A C1A H45 109.0 . . ?
O6A C6A C5A 105.6(2) . . ?
O6A C6A H46A 110.6 . . ?
C5A C6A H46A 110.6 . . ?
O6A C6A H46B 110.6 . . ?
C5A C6A H46B 110.6 . . ?
H46A C6A H46B 108.8 . . ?
O3D C3D C2D 107.6(3) . . ?
O3D C3D C4D 103.6(3) . . ?
C2D C3D C4D 114.5(3) . . ?
O3D C3D H47 110.3 . . ?
C2D C3D H47 110.3 . . ?
C4D C3D H47 110.3 . . ?
O1A C5A C6A 105.7(2) . . ?
O1A C5A C4A 109.8(2) . . ?
C6A C5A C4A 112.3(3) . . ?
O1A C5A H48 109.7 . . ?
C6A C5A H48 109.7 . . ?
C4A C5A H48 109.7 . . ?
O3A C3A C2A 106.6(2) . . ?
O3A C3A C4A 104.1(2) . . ?
C2A C3A C4A 114.4(3) . . ?
O3A C3A H49 110.5 . . ?
C2A C3A H49 110.5 . . ?
C4A C3A H49 110.5 . . ?
O2C C7C O1'C 104.9(2) . . ?
O2C C7C C9C 111.1(3) . . ?
O1'C C7C C9C 109.9(3) . . ?
O2C C7C C8C 108.8(3) . . ?
O1'C C7C C8C 108.9(3) . . ?
C9C C7C C8C 112.8(3) . . ?
O1B C1B O1'B 110.0(2) . . ?
O1B C1B C2B 114.0(3) . . ?
O1'B C1B C2B 104.4(3) . . ?
O1B C1B H51 109.4 . . ?
O1'B C1B H51 109.4 . . ?
C2B C1B H51 109.4 . . ?
O2A C2A C3A 109.6(2) . . ?
O2A C2A C1A 103.2(3) . . ?
C3A C2A C1A 113.6(3) . . ?
O2A C2A H52 110.1 . . ?
C3A C2A H52 110.1 . . ?
C1A C2A H52 110.1 . . ?
C7A C9A H53A 109.5 . . ?
C7A C9A H53B 109.5 . . ?
H53A C9A H53B 109.5 . . ?
C7A C9A H53C 109.5 . . ?
H53A C9A H53C 109.5 . . ?
H53B C9A H53C 109.5 . . ?
O2B C2B C3B 107.7(3) . . ?
O2B C2B C1B 103.3(3) . . ?
C3B C2B C1B 115.0(3) . . ?
O2B C2B H54 110.2 . . ?
C3B C2B H54 110.2 . . ?
C1B C2B H54 110.2 . . ?
O2B C7B O1'B 104.3(3) . . ?
O2B C7B C8B 108.4(3) . . ?
O1'B C7B C8B 109.4(3) . . ?
O2B C7B C9B 112.1(3) . . ?
O1'B C7B C9B 109.5(3) . . ?
C8B C7B C9B 112.8(3) . . ?
C10C C12C H56A 109.5 . . ?
C10C C12C H56B 109.5 . . ?
H56A C12C H56B 109.5 . . ?
C10C C12C H56C 109.5 . . ?
H56A C12C H56C 109.5 . . ?
H56B C12C H56C 109.5 . . ?
C7C C9C H57A 109.5 . . ?
C7C C9C H57B 109.5 . . ?
H57A C9C H57B 109.5 . . ?
C7C C9C H57C 109.5 . . ?
H57A C9C H57C 109.5 . . ?
H57B C9C H57C 109.5 . . ?
C10A C11A H58A 109.5 . . ?
C10A C11A H58B 109.5 . . ?
H58A C11A H58B 109.5 . . ?
C10A C11A H58C 109.5 . . ?
H58A C11A H58C 109.5 . . ?
H58B C11A H58C 109.5 . . ?
O2A C7A O1'A 104.5(3) . . ?
O2A C7A C8A 109.4(3) . . ?
O1'A C7A C8A 109.0(3) . . ?
O2A C7A C9A 110.3(3) . . ?
O1'A C7A C9A 109.5(3) . . ?
C8A C7A C9A 113.7(3) . . ?
C10B C12B H61A 109.5 . . ?
C10B C12B H61B 109.5 . . ?
H61A C12B H61B 109.5 . . ?
C10B C12B H61C 109.5 . . ?
H61A C12B H61C 109.5 . . ?
H61B C12B H61C 109.5 . . ?
O2D C2D C3D 109.4(3) . . ?
O2D C2D C1D 103.5(3) . . ?
C3D C2D C1D 114.5(3) . . ?
O2D C2D H62 109.8 . . ?
C3D C2D H62 109.8 . . ?
C1D C2D H62 109.8 . . ?
O1D C1D O1'D 109.8(3) . . ?
O1D C1D C2D 114.1(3) . . ?
O1'D C1D C2D 103.8(3) . . ?
O1D C1D H63 109.7 . . ?
O1'D C1D H63 109.7 . . ?
C2D C1D H63 109.7 . . ?
C10D C11D H64A 109.5 . . ?
C10D C11D H64B 109.5 . . ?
H64A C11D H64B 109.5 . . ?
C10D C11D H64C 109.5 . . ?
H64A C11D H64C 109.5 . . ?
H64B C11D H64C 109.5 . . ?
C10A C12A H65A 109.5 . . ?
C10A C12A H65B 109.5 . . ?
H65A C12A H65B 109.5 . . ?
C10A C12A H65C 109.5 . . ?
H65A C12A H65C 109.5 . . ?
H65B C12A H65C 109.5 . . ?
C7B C8B H66A 109.5 . . ?
C7B C8B H66B 109.5 . . ?
H66A C8B H66B 109.5 . . ?
C7B C8B H66C 109.5 . . ?
H66A C8B H66C 109.5 . . ?
H66B C8B H66C 109.5 . . ?
O1L1 C2L1 C1L1 112.1(4) . . ?
O1L1 C2L1 C3L1 108.7(4) . . ?
C1L1 C2L1 C3L1 112.3(4) . . ?
O1L1 C2L1 H67 107.9 . . ?
C1L1 C2L1 H67 107.9 . . ?
C3L1 C2L1 H67 107.9 . . ?
O2D C7D O1'D 104.7(3) . . ?
O2D C7D C8D 109.6(4) . . ?
O1'D C7D C8D 108.0(3) . . ?
O2D C7D C9D 110.9(4) . . ?
O1'D C7D C9D 108.2(5) . . ?
C8D C7D C9D 114.8(4) . . ?
C10D C12D H69A 109.5 . . ?
C10D C12D H69B 109.5 . . ?
H69A C12D H69B 109.5 . . ?
C10D C12D H69C 109.5 . . ?
H69A C12D H69C 109.5 . . ?
H69B C12D H69C 109.5 . . ?
C10C C11C H70A 109.5 . . ?
C10C C11C H70B 109.5 . . ?
H70A C11C H70B 109.5 . . ?
C10C C11C H70C 109.5 . . ?
H70A C11C H70C 109.5 . . ?
H70B C11C H70C 109.5 . . ?
C7A C8A H71A 109.5 . . ?
C7A C8A H71B 109.5 . . ?
H71A C8A H71B 109.5 . . ?
C7A C8A H71C 109.5 . . ?
H71A C8A H71C 109.5 . . ?
H71B C8A H71C 109.5 . . ?
C2L1 O1L1 H25 109.5 . . ?
C2L1 C3L1 H74A 109.5 . . ?
C2L1 C3L1 H74B 109.5 . . ?
H74A C3L1 H74B 109.5 . . ?
C2L1 C3L1 H74C 109.5 . . ?
H74A C3L1 H74C 109.5 . . ?
H74B C3L1 H74C 109.5 . . ?
C2L1 C1L1 H77A 109.5 . . ?
C2L1 C1L1 H77B 109.5 . . ?
H77A C1L1 H77B 109.5 . . ?
C2L1 C1L1 H77C 109.5 . . ?
H77A C1L1 H77C 109.5 . . ?
H77B C1L1 H77C 109.5 . . ?
C7D C8D H10A 109.5 . . ?
C7D C8D H10B 109.5 . . ?
H10A C8D H10B 109.5 . . ?
C7D C8D H10C 109.5 . . ?
H10A C8D H10C 109.5 . . ?
H10B C8D H10C 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C7B C9B H11D 109.5 . . ?
C7B C9B H11E 109.5 . . ?
H11D C9B H11E 109.5 . . ?
C7B C9B H11F 109.5 . . ?
H11D C9B H11F 109.5 . . ?
H11E C9B H11F 109.5 . . ?
C6D O6D P1 119.58(17) . . ?
O6D C6D C5D 105.9(2) . . ?
O6D C6D H11J 110.5 . . ?
C5D C6D H11J 110.5 . . ?
O6D C6D H11K 110.5 . . ?
C5D C6D H11K 110.5 . . ?
H11J C6D H11K 108.7 . . ?
C7D C9D H11G 109.5 . . ?
C7D C9D H11H 109.5 . . ?
H11G C9D H11H 109.5 . . ?
C7D C9D H11I 109.5 . . ?
H11G C9D H11I 109.5 . . ?
H11H C9D H11I 109.5 . . ?
C2L2 C3L2 H11L 109.5 . . ?
C2L2 C3L2 H11M 109.5 . . ?
H11L C3L2 H11M 109.5 . . ?
C2L2 C3L2 H11N 109.5 . . ?
H11L C3L2 H11N 109.5 . . ?
H11M C3L2 H11N 109.5 . . ?
C2L2 C1L2 H11O 109.5 . . ?
C2L2 C1L2 H11P 109.5 . . ?
H11O C1L2 H11P 109.5 . . ?
C2L2 C1L2 H11Q 109.5 . . ?
H11O C1L2 H11Q 109.5 . . ?
H11P C1L2 H11Q 109.5 . . ?
C2L2 O1L2 H26 109.5 . . ?
C1L2 C2L2 O1L2 113.4(11) . . ?
C1L2 C2L2 C3L2 115.7(13) . . ?
O1L2 C2L2 C3L2 102.7(10) . . ?
C1L2 C2L2 H117 108.2 . . ?
O1L2 C2L2 H117 108.2 . . ?
C3L2 C2L2 H117 108.2 . . ?
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 P2 2.1822(9) . ?
Se2 P1 2.1919(8) . ?
P1 O6A 1.575(2) . ?
P1 O6D 1.5772(19) . ?
P1 S1 1.9167(10) . ?
P2 O6C 1.573(2) . ?
P2 O6B 1.581(2) . ?
P2 S2 1.9124(12) . ?
O6A C6A 1.452(3) . ?
O6B C6B 1.445(3) . ?
O2C C7C 1.436(4) . ?
O2C C2C 1.436(4) . ?
O6C C6C 1.454(3) . ?
O2A C2A 1.429(4) . ?
O2A C7A 1.438(4) . ?
O1C C1C 1.418(4) . ?
O1C C5C 1.438(3) . ?
O1B C1B 1.404(4) . ?
O1B C5B 1.429(3) . ?
O4A C4A 1.418(4) . ?
O4A C10A 1.432(3) . ?
O1D C1D 1.415(4) . ?
O1D C5D 1.430(4) . ?
O4D C4D 1.423(4) . ?
O4D C10D 1.442(3) . ?
O4C C4C 1.425(4) . ?
O4C C10C 1.426(4) . ?
O1A C1A 1.406(4) . ?
O1A C5A 1.427(3) . ?
O4B C4B 1.420(4) . ?
O4B C10B 1.433(3) . ?
C2C C3C 1.514(5) . ?
C2C C1C 1.528(4) . ?
C2C H16 0.9800 . ?
O3B C10B 1.419(4) . ?
O3B C3B 1.423(4) . ?
O1'C C1C 1.410(4) . ?
O1'C C7C 1.441(4) . ?
O3A C3A 1.424(4) . ?
O3A C10A 1.428(4) . ?
C4A C5A 1.530(4) . ?
C4A C3A 1.551(4) . ?
C4A H20 0.9800 . ?
C4D C5D 1.522(4) . ?
C4D C3D 1.550(4) . ?
C4D H21 0.9800 . ?
C5D C6D 1.531(4) . ?
C5D H22 0.9800 . ?
O2B C7B 1.428(4) . ?
O2B C2B 1.436(5) . ?
C6C C5C 1.514(4) . ?
C6C H24A 0.9700 . ?
C6C H24B 0.9700 . ?
O3C C3C 1.418(4) . ?
O3C C10C 1.428(4) . ?
O1'A C1A 1.413(5) . ?
O1'A C7A 1.445(4) . ?
O3D C10D 1.416(4) . ?
O3D C3D 1.430(4) . ?
C5B C6B 1.510(4) . ?
C5B C4B 1.524(4) . ?
C5B H28 0.9800 . ?
C6B H29A 0.9700 . ?
C6B H29B 0.9700 . ?
C10D C12D 1.504(5) . ?
C10D C11D 1.518(5) . ?
O1'B C1B 1.409(4) . ?
O1'B C7B 1.448(4) . ?
O2D C7D 1.419(5) . ?
O2D C2D 1.429(5) . ?
C5C C4C 1.514(4) . ?
C5C H33 0.9800 . ?
C1C H34 0.9800 . ?
O1'D C1D 1.416(5) . ?
O1'D C7D 1.438(6) . ?
C10C C11C 1.504(5) . ?
C10C C12C 1.512(5) . ?
C8C C7C 1.516(5) . ?
C8C H38A 0.9600 . ?
C8C H38B 0.9600 . ?
C8C H38C 0.9600 . ?
C10A C12A 1.503(4) . ?
C10A C11A 1.517(5) . ?
C4B C3B 1.559(4) . ?
C4B H40 0.9800 . ?
C3C C4C 1.545(4) . ?
C3C H41 0.9800 . ?
C3B C2B 1.506(5) . ?
C3B H42 0.9800 . ?
C4C H43 0.9800 . ?
C10B C11B 1.496(5) . ?
C10B C12B 1.519(5) . ?
C1A C2A 1.531(4) . ?
C1A H45 0.9800 . ?
C6A C5A 1.518(4) . ?
C6A H46A 0.9700 . ?
C6A H46B 0.9700 . ?
C3D C2D 1.494(5) . ?
C3D H47 0.9800 . ?
C5A H48 0.9800 . ?
C3A C2A 1.513(5) . ?
C3A H49 0.9800 . ?
C7C C9C 1.507(5) . ?
C1B C2B 1.538(5) . ?
C1B H51 0.9800 . ?
C2A H52 0.9800 . ?
C9A C7A 1.524(5) . ?
C9A H53A 0.9600 . ?
C9A H53B 0.9600 . ?
C9A H53C 0.9600 . ?
C2B H54 0.9800 . ?
C7B C8B 1.492(5) . ?
C7B C9B 1.514(6) . ?
C12C H56A 0.9600 . ?
C12C H56B 0.9600 . ?
C12C H56C 0.9600 . ?
C9C H57A 0.9600 . ?
C9C H57B 0.9600 . ?
C9C H57C 0.9600 . ?
C11A H58A 0.9600 . ?
C11A H58B 0.9600 . ?
C11A H58C 0.9600 . ?
C7A C8A 1.515(5) . ?
C12B H61A 0.9600 . ?
C12B H61B 0.9600 . ?
C12B H61C 0.9600 . ?
C2D C1D 1.537(6) . ?
C2D H62 0.9800 . ?
C1D H63 0.9800 . ?
C11D H64A 0.9600 . ?
C11D H64B 0.9600 . ?
C11D H64C 0.9600 . ?
C12A H65A 0.9600 . ?
C12A H65B 0.9600 . ?
C12A H65C 0.9600 . ?
C8B H66A 0.9600 . ?
C8B H66B 0.9600 . ?
C8B H66C 0.9600 . ?
C2L1 O1L1 1.410(6) . ?
C2L1 C1L1 1.501(6) . ?
C2L1 C3L1 1.515(7) . ?
C2L1 H67 0.9800 . ?
C7D C8D 1.502(7) . ?
C7D C9D 1.527(7) . ?
C12D H69A 0.9600 . ?
C12D H69B 0.9600 . ?
C12D H69C 0.9600 . ?
C11C H70A 0.9600 . ?
C11C H70B 0.9600 . ?
C11C H70C 0.9600 . ?
C8A H71A 0.9600 . ?
C8A H71B 0.9600 . ?
C8A H71C 0.9600 . ?
O1L1 H25 0.8200 . ?
C3L1 H74A 0.9600 . ?
C3L1 H74B 0.9600 . ?
C3L1 H74C 0.9600 . ?
C1L1 H77A 0.9600 . ?
C1L1 H77B 0.9600 . ?
C1L1 H77C 0.9600 . ?
C8D H10A 0.9600 . ?
C8D H10B 0.9600 . ?
C8D H10C 0.9600 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C9B H11D 0.9600 . ?
C9B H11E 0.9600 . ?
C9B H11F 0.9600 . ?
O6D C6D 1.449(3) . ?
C6D H11J 0.9700 . ?
C6D H11K 0.9700 . ?
C9D H11G 0.9600 . ?
C9D H11H 0.9600 . ?
C9D H11I 0.9600 . ?
C3L2 C2L2 1.503(17) . ?
C3L2 H11L 0.9600 . ?
C3L2 H11M 0.9600 . ?
C3L2 H11N 0.9600 . ?
C1L2 C2L2 1.30(2) . ?
C1L2 H11O 0.9600 . ?
C1L2 H11P 0.9600 . ?
C1L2 H11Q 0.9600 . ?
O1L2 C2L2 1.495(17) . ?
O1L2 H26 0.8200 . ?
C2L2 H117 0.9800 . ?
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 P1 O6A C6A -178.3(2) . . . . ?
S1 P1 O6A C6A -50.8(2) . . . . ?
Se2 P1 O6A C6A 69.3(2) . . . . ?
O6C P2 O6B C6B -175.0(2) . . . . ?
S2 P2 O6B C6B 58.0(2) . . . . ?
Se1 P2 O6B C6B -61.8(2) . . . . ?
O6B P2 O6C C6C -179.0(2) . . . . ?
S2 P2 O6C C6C -50.9(2) . . . . ?
Se1 P2 O6C C6C 68.4(2) . . . . ?
C7C O2C C2C C3C 156.1(2) . . . . ?
C7C O2C C2C C1C 34.4(3) . . . . ?
C10A O4A C4A C5A -128.6(2) . . . . ?
C10A O4A C4A C3A -9.4(3) . . . . ?
C10D O4D C4D C5D -126.8(3) . . . . ?
C10D O4D C4D C3D -8.1(3) . . . . ?
C1D O1D C5D C4D 70.4(3) . . . . ?
C1D O1D C5D C6D -168.4(2) . . . . ?
O4D C4D C5D O1D 71.4(3) . . . . ?
C3D C4D C5D O1D -43.4(4) . . . . ?
O4D C4D C5D C6D -45.6(3) . . . . ?
C3D C4D C5D C6D -160.4(3) . . . . ?
P2 O6C C6C C5C 176.44(19) . . . . ?
C1B O1B C5B C6B -167.7(2) . . . . ?
C1B O1B C5B C4B 70.4(3) . . . . ?
P2 O6B C6B C5B -146.1(2) . . . . ?
O1B C5B C6B O6B 179.9(2) . . . . ?
C4B C5B C6B O6B -60.3(3) . . . . ?
C3D O3D C10D O4D -33.7(3) . . . . ?
C3D O3D C10D C12D -149.0(3) . . . . ?
C3D O3D C10D C11D 85.1(3) . . . . ?
C4D O4D C10D O3D 25.5(3) . . . . ?
C4D O4D C10D C12D 141.6(3) . . . . ?
C4D O4D C10D C11D -93.8(3) . . . . ?
C1C O1C C5C C4C 68.9(3) . . . . ?
C1C O1C C5C C6C -170.4(3) . . . . ?
O6C C6C C5C O1C -177.6(2) . . . . ?
O6C C6C C5C C4C -59.2(3) . . . . ?
C7C O1'C C1C O1C -116.9(3) . . . . ?
C7C O1'C C1C C2C 6.4(3) . . . . ?
C5C O1C C1C O1'C 84.2(3) . . . . ?
C5C O1C C1C C2C -33.0(4) . . . . ?
O2C C2C C1C O1'C -24.9(3) . . . . ?
C3C C2C C1C O1'C -143.2(2) . . . . ?
O2C C2C C1C O1C 95.7(3) . . . . ?
C3C C2C C1C O1C -22.7(4) . . . . ?
C4C O4C C10C O3C 20.7(3) . . . . ?
C4C O4C C10C C11C 136.2(3) . . . . ?
C4C O4C C10C C12C -99.4(3) . . . . ?
C3C O3C C10C O4C -27.7(3) . . . . ?
C3C O3C C10C C11C -143.7(3) . . . . ?
C3C O3C C10C C12C 91.1(3) . . . . ?
C3A O3A C10A O4A -32.9(3) . . . . ?
C3A O3A C10A C12A -148.7(3) . . . . ?
C3A O3A C10A C11A 85.5(3) . . . . ?
C4A O4A C10A O3A 25.9(3) . . . . ?
C4A O4A C10A C12A 141.1(3) . . . . ?
C4A O4A C10A C11A -93.2(3) . . . . ?
C10B O4B C4B C5B -131.3(3) . . . . ?
C10B O4B C4B C3B -12.6(3) . . . . ?
O1B C5B C4B O4B 71.5(3) . . . . ?
C6B C5B C4B O4B -44.3(3) . . . . ?
O1B C5B C4B C3B -43.0(3) . . . . ?
C6B C5B C4B C3B -158.7(3) . . . . ?
C10C O3C C3C C2C 144.3(2) . . . . ?
C10C O3C C3C C4C 23.2(3) . . . . ?
O2C C2C C3C O3C 172.9(2) . . . . ?
C1C C2C C3C O3C -72.4(3) . . . . ?
O2C C2C C3C C4C -72.7(3) . . . . ?
C1C C2C C3C C4C 42.1(3) . . . . ?
C10B O3B C3B C2B 151.7(3) . . . . ?
C10B O3B C3B C4B 29.3(3) . . . . ?
O4B C4B C3B O3B -10.0(3) . . . . ?
C5B C4B C3B O3B 107.9(3) . . . . ?
O4B C4B C3B C2B -127.1(3) . . . . ?
C5B C4B C3B C2B -9.1(4) . . . . ?
C10C O4C C4C C5C -126.9(3) . . . . ?
C10C O4C C4C C3C -6.5(3) . . . . ?
O1C C5C C4C O4C 70.5(3) . . . . ?
C6C C5C C4C O4C -45.8(3) . . . . ?
O1C C5C C4C C3C -45.1(3) . . . . ?
C6C C5C C4C C3C -161.4(2) . . . . ?
O3C C3C C4C O4C -10.2(3) . . . . ?
C2C C3C C4C O4C -125.8(3) . . . . ?
O3C C3C C4C C5C 107.9(3) . . . . ?
C2C C3C C4C C5C -7.7(3) . . . . ?
C3B O3B C10B O4B -37.8(3) . . . . ?
C3B O3B C10B C11B -153.1(3) . . . . ?
C3B O3B C10B C12B 81.2(3) . . . . ?
C4B O4B C10B O3B 31.0(3) . . . . ?
C4B O4B C10B C11B 147.0(3) . . . . ?
C4B O4B C10B C12B -87.7(3) . . . . ?
C5A O1A C1A O1'A 86.3(3) . . . . ?
C5A O1A C1A C2A -30.6(4) . . . . ?
C7A O1'A C1A O1A -113.6(3) . . . . ?
C7A O1'A C1A C2A 10.1(3) . . . . ?
P1 O6A C6A C5A 177.79(19) . . . . ?
C10D O3D C3D C2D 149.7(3) . . . . ?
C10D O3D C3D C4D 28.2(3) . . . . ?
O4D C4D C3D O3D -12.0(3) . . . . ?
C5D C4D C3D O3D 105.6(3) . . . . ?
O4D C4D C3D C2D -128.8(3) . . . . ?
C5D C4D C3D C2D -11.3(4) . . . . ?
C1A O1A C5A C6A -171.3(3) . . . . ?
C1A O1A C5A C4A 67.4(3) . . . . ?
O6A C6A C5A O1A -178.5(2) . . . . ?
O6A C6A C5A C4A -58.8(3) . . . . ?
O4A C4A C5A O1A 70.7(3) . . . . ?
C3A C4A C5A O1A -44.0(3) . . . . ?
O4A C4A C5A C6A -46.6(3) . . . . ?
C3A C4A C5A C6A -161.3(2) . . . . ?
C10A O3A C3A C2A 148.0(2) . . . . ?
C10A O3A C3A C4A 26.7(3) . . . . ?
O4A C4A C3A O3A -10.5(3) . . . . ?
C5A C4A C3A O3A 107.1(3) . . . . ?
O4A C4A C3A C2A -126.5(3) . . . . ?
C5A C4A C3A C2A -8.8(3) . . . . ?
C2C O2C C7C O1'C -31.0(3) . . . . ?
C2C O2C C7C C9C 87.7(3) . . . . ?
C2C O2C C7C C8C -147.5(3) . . . . ?
C1C O1'C C7C O2C 14.7(3) . . . . ?
C1C O1'C C7C C9C -104.9(3) . . . . ?
C1C O1'C C7C C8C 131.1(3) . . . . ?
C5B O1B C1B O1'B 79.3(3) . . . . ?
C5B O1B C1B C2B -37.5(4) . . . . ?
C7B O1'B C1B O1B -123.3(3) . . . . ?
C7B O1'B C1B C2B -0.5(3) . . . . ?
C7A O2A C2A C3A 157.6(2) . . . . ?
C7A O2A C2A C1A 36.3(3) . . . . ?
O3A C3A C2A O2A 174.3(2) . . . . ?
C4A C3A C2A O2A -71.2(3) . . . . ?
O3A C3A C2A C1A -70.9(3) . . . . ?
C4A C3A C2A C1A 43.5(3) . . . . ?
O1A C1A C2A O2A 93.5(3) . . . . ?
O1'A C1A C2A O2A -28.2(3) . . . . ?
O1A C1A C2A C3A -25.1(4) . . . . ?
O1'A C1A C2A C3A -146.7(2) . . . . ?
C7B O2B C2B C3B 155.8(3) . . . . ?
C7B O2B C2B C1B 33.7(3) . . . . ?
O3B C3B C2B O2B 170.3(2) . . . . ?
C4B C3B C2B O2B -75.0(3) . . . . ?
O3B C3B C2B C1B -75.2(3) . . . . ?
C4B C3B C2B C1B 39.6(4) . . . . ?
O1B C1B C2B O2B 99.9(3) . . . . ?
O1'B C1B C2B O2B -20.1(3) . . . . ?
O1B C1B C2B C3B -17.1(4) . . . . ?
O1'B C1B C2B C3B -137.2(3) . . . . ?
C2B O2B C7B O1'B -34.4(3) . . . . ?
C2B O2B C7B C8B -150.9(3) . . . . ?
C2B O2B C7B C9B 84.0(4) . . . . ?
C1B O1'B C7B O2B 21.3(4) . . . . ?
C1B O1'B C7B C8B 137.1(3) . . . . ?
C1B O1'B C7B C9B -98.9(3) . . . . ?
C2A O2A C7A O1'A -30.4(3) . . . . ?
C2A O2A C7A C8A -146.9(3) . . . . ?
C2A O2A C7A C9A 87.3(3) . . . . ?
C1A O1'A C7A O2A 11.8(3) . . . . ?
C1A O1'A C7A C8A 128.6(3) . . . . ?
C1A O1'A C7A C9A -106.4(3) . . . . ?
C7D O2D C2D C3D 156.0(3) . . . . ?
C7D O2D C2D C1D 33.5(4) . . . . ?
O3D C3D C2D O2D 173.3(3) . . . . ?
C4D C3D C2D O2D -72.2(4) . . . . ?
O3D C3D C2D C1D -71.2(3) . . . . ?
C4D C3D C2D C1D 43.3(4) . . . . ?
C5D O1D C1D O1'D 80.0(3) . . . . ?
C5D O1D C1D C2D -35.9(4) . . . . ?
C7D O1'D C1D O1D -121.4(3) . . . . ?
C7D O1'D C1D C2D 0.9(4) . . . . ?
O2D C2D C1D O1D 98.6(3) . . . . ?
C3D C2D C1D O1D -20.4(4) . . . . ?
O2D C2D C1D O1'D -20.8(3) . . . . ?
C3D C2D C1D O1'D -139.8(3) . . . . ?
C2D O2D C7D O1'D -33.3(4) . . . . ?
C2D O2D C7D C8D -149.0(3) . . . . ?
C2D O2D C7D C9D 83.1(5) . . . . ?
C1D O1'D C7D O2D 19.6(4) . . . . ?
C1D O1'D C7D C8D 136.3(3) . . . . ?
C1D O1'D C7D C9D -98.8(4) . . . . ?
O6A P1 O6D C6D -179.7(2) . . . . ?
S1 P1 O6D C6D 53.8(2) . . . . ?
Se2 P1 O6D C6D -66.2(2) . . . . ?
P1 O6D C6D C5D -145.3(2) . . . . ?
O1D C5D C6D O6D 179.3(2) . . . . ?
C4D C5D C6D O6D -60.6(3) . . . . ?
