# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2S1Se
_database_code_depnum_ccdc_archive 'CCDC 1867769'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2S1Se
_chemical_name_common            2S1Se
_chemical_melting_point          419
_chemical_formula_moiety         'C42 H54 O6 S2 Se'
_chemical_formula_sum            'C42 H54 O6 S2 Se'
_chemical_formula_weight         797.93

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2625(6)
_cell_length_b                   18.0213(12)
_cell_length_c                   31.3062(19)
_cell_angle_alpha                86.466(5)
_cell_angle_beta                 83.674(5)
_cell_angle_gamma                83.298(5)
_cell_volume                     7933.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    2197
_cell_measurement_theta_min      3.6940
_cell_measurement_theta_max      18.1050

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.098
_shelx_estimated_absorpt_T_min   0.79939
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            72965
_diffrn_reflns_av_unetI/netI     0.4495
_diffrn_reflns_av_R_equivalents  0.2024
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         28.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             35946
_reflns_number_gt                9760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          
;
The butoxy groups in the compounds show the strong vibrational disorder,
which cannot be suppressed even under the low temperature. In the structure
refinement, the C-C bond lengths on the butoxy chain is fixed to be 1.50 angstrom by the DFIX restraints, and the postions of the carbon atoms on the 
butoxy chain are not splitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35946
_refine_ls_number_parameters     1861
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.3577
_refine_ls_R_factor_gt           0.1279
_refine_ls_wR_factor_ref         0.3316
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          3.607
_refine_ls_shift/su_mean         0.019

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 1.2118(6) 0.6779(6) 0.2421(4) 0.032(3) Uani 1 1 d . U . . .
C2A C 1.2128(6) 0.7330(6) 0.2090(4) 0.034(3) Uani 1 1 d . . . . .
C3A C 1.1973(6) 0.8087(6) 0.2151(4) 0.036(3) Uani 1 1 d . . . . .
C4A C 1.1868(6) 0.8316(6) 0.2584(3) 0.028(3) Uani 1 1 d . . . . .
C5A C 1.1839(6) 0.7785(6) 0.2930(4) 0.037(3) Uani 1 1 d . . . . .
C6A C 1.1971(6) 0.7024(5) 0.2852(4) 0.030(3) Uani 1 1 d . . . . .
C7A C 1.2458(7) 0.7063(6) 0.1690(4) 0.035(3) Uani 1 1 d . . . . .
C8A C 1.2613(6) 0.7609(6) 0.1342(4) 0.034(3) Uani 1 1 d . . . . .
C9A C 1.2469(6) 0.8383(6) 0.1419(4) 0.034(3) Uani 1 1 d . . . . .
C10A C 1.2184(6) 0.8641(6) 0.1842(4) 0.035(3) Uani 1 1 d . . . . .
C11A C 1.1946(6) 0.9073(6) 0.2626(3) 0.030(3) Uani 1 1 d . . . . .
C12A C 1.1948(6) 0.9275(6) 0.3049(4) 0.039(3) Uani 1 1 d . . . . .
C13A C 1.1909(6) 0.8745(7) 0.3398(4) 0.040(3) Uani 1 1 d . . . . .
C14A C 1.1906(6) 0.7989(6) 0.3343(3) 0.032(3) Uani 1 1 d . . . . .
C15A C 1.2145(6) 0.6539(6) 0.3191(3) 0.030(3) Uani 1 1 d . . . . .
C16A C 1.2431(6) 0.5786(6) 0.3110(4) 0.039(3) Uani 1 1 d . . . . .
C17A C 1.2554(7) 0.5540(6) 0.2680(4) 0.042(3) Uani 1 1 d . . . . .
C18A C 1.2442(6) 0.6055(5) 0.2317(3) 0.030(3) Uani 1 1 d . . . . .
C19A C 1.2422(8) 0.7554(7) 0.0595(3) 0.047(3) Uani 1 1 d . . . . .
H19A H 1.256099 0.802979 0.045554 0.057 Uiso 1 1 calc R U . . .
H19B H 1.175277 0.759403 0.069983 0.057 Uiso 1 1 calc R U . . .
C20A C 1.2653(15) 0.6931(12) 0.0272(6) 0.136(9) Uani 1 1 d . . . . .
H20A H 1.233487 0.708004 0.001709 0.164 Uiso 1 1 calc R U . . .
H20B H 1.333121 0.687256 0.018629 0.164 Uiso 1 1 calc R U . . .
C21A C 1.2383(14) 0.6260(14) 0.0437(6) 0.147(9) Uani 1 1 d . . . . .
H21A H 1.169858 0.631156 0.050230 0.177 Uiso 1 1 calc R U . . .
H21B H 1.266217 0.613238 0.070395 0.177 Uiso 1 1 calc R U . . .
C22A C 1.2676(10) 0.5616(9) 0.0130(5) 0.105(6) Uani 1 1 d . . . . .
H22A H 1.235478 0.571502 -0.012463 0.158 Uiso 1 1 calc R U . . .
H22B H 1.250708 0.515496 0.027149 0.158 Uiso 1 1 calc R U . . .
H22C H 1.334997 0.557566 0.005234 0.158 Uiso 1 1 calc R U . . .
C23A C 1.2382(7) 0.9617(6) 0.1066(4) 0.043(3) Uani 1 1 d . . . . .
H23A H 1.279221 0.986831 0.122319 0.052 Uiso 1 1 calc R U . . .
H23B H 1.174129 0.969498 0.120795 0.052 Uiso 1 1 calc R U . . .
C24A C 1.2406(8) 0.9930(6) 0.0613(4) 0.054(4) Uani 1 1 d . . . . .
H24A H 1.220851 1.046361 0.061767 0.065 Uiso 1 1 calc R U . . .
H24B H 1.194551 0.970685 0.047070 0.065 Uiso 1 1 calc R U . . .
C25A C 1.3366(8) 0.9810(8) 0.0346(4) 0.067(4) Uani 1 1 d . . . . .
H25A H 1.331270 1.006084 0.006515 0.081 Uiso 1 1 calc R U . . .
H25B H 1.351897 0.927930 0.030345 0.081 Uiso 1 1 calc R U . . .
C26A C 1.4182(11) 1.0090(10) 0.0542(6) 0.132(7) Uani 1 1 d . . . . .
H26A H 1.397325 1.056651 0.066133 0.198 Uiso 1 1 calc R U . . .
H26B H 1.469995 1.014207 0.032243 0.198 Uiso 1 1 calc R U . . .
H26C H 1.438790 0.973843 0.076442 0.198 Uiso 1 1 calc R U . . .
C27A C 1.1168(8) 1.0440(8) 0.3303(5) 0.086(5) Uani 1 1 d . . . . .
H27A H 1.072461 1.052157 0.308710 0.103 Uiso 1 1 calc R U . . .
H27B H 1.088083 1.014909 0.354331 0.103 Uiso 1 1 calc R U . . .
C28A C 1.1326(14) 1.1140(9) 0.3447(9) 0.220(16) Uani 1 1 d . . . . .
H28A H 1.172125 1.104855 0.368200 0.264 Uiso 1 1 calc R U . . .
H28B H 1.071988 1.138978 0.356246 0.264 Uiso 1 1 calc R U . . .
C29A C 1.1764(13) 1.1643(9) 0.3131(9) 0.181(14) Uani 1 1 d . . . . .
H29A H 1.131906 1.188723 0.294010 0.217 Uiso 1 1 calc R U . . .
H29B H 1.231126 1.139458 0.296393 0.217 Uiso 1 1 calc R U . . .
C30A C 1.2066(14) 1.2223(14) 0.3462(8) 0.206(13) Uani 1 1 d . . . . .
H30A H 1.201626 1.200284 0.374934 0.309 Uiso 1 1 calc R U . . .
H30B H 1.165097 1.268160 0.345101 0.309 Uiso 1 1 calc R U . . .
H30C H 1.270877 1.232459 0.337850 0.309 Uiso 1 1 calc R U . . .
C31A C 1.1708(8) 0.8632(7) 0.4171(4) 0.052(3) Uani 1 1 d . . . . .
H31A H 1.221703 0.825334 0.423943 0.063 Uiso 1 1 calc R U . . .
H31B H 1.115567 0.838509 0.413334 0.063 Uiso 1 1 calc R U . . .
C32A C 1.1469(14) 0.9179(12) 0.4539(5) 0.143(8) Uani 1 1 d . . . . .
H32A H 1.090615 0.950966 0.447992 0.172 Uiso 1 1 calc R U . . .
H32B H 1.130854 0.889008 0.480352 0.172 Uiso 1 1 calc R U . . .
C33A C 1.2179(14) 0.9623(13) 0.4611(5) 0.152(10) Uani 1 1 d . . . . .
H33A H 1.196084 0.993729 0.485114 0.183 Uiso 1 1 calc R U . . .
H33B H 1.232330 0.994427 0.435806 0.183 Uiso 1 1 calc R U . . .
C34A C 1.3142(14) 0.9068(14) 0.4719(7) 0.202(12) Uani 1 1 d . . . . .
H34A H 1.297578 0.870559 0.494420 0.304 Uiso 1 1 calc R U . . .
H34B H 1.359802 0.936024 0.480963 0.304 Uiso 1 1 calc R U . . .
H34C H 1.340979 0.881457 0.446524 0.304 Uiso 1 1 calc R U . . .
C35A C 1.1885(9) 0.4799(8) 0.3567(5) 0.099(6) Uani 1 1 d . . . . .
H35A H 1.160881 0.468588 0.331171 0.119 Uiso 1 1 calc R U . . .
H35B H 1.138719 0.506927 0.375220 0.119 Uiso 1 1 calc R U . . .
C36A C 1.2219(18) 0.4068(15) 0.3800(8) 0.175(11) Uani 1 1 d . . . . .
H36A H 1.171426 0.374571 0.384863 0.210 Uiso 1 1 calc R U . . .
H36B H 1.275955 0.380610 0.363530 0.210 Uiso 1 1 calc R U . . .
C37A C 1.246(2) 0.4272(17) 0.4179(10) 0.248(17) Uani 1 1 d . . . . .
H37A H 1.191837 0.449272 0.435873 0.298 Uiso 1 1 calc R U . . .
H37B H 1.294359 0.461663 0.413513 0.298 Uiso 1 1 calc R U . . .
C38A C 1.289(2) 0.3450(16) 0.4382(11) 0.31(2) Uani 1 1 d . . . . .
H38A H 1.290174 0.307916 0.417352 0.472 Uiso 1 1 calc R U . . .
H38B H 1.248939 0.331811 0.463599 0.472 Uiso 1 1 calc R U . . .
H38C H 1.351980 0.347610 0.445441 0.472 Uiso 1 1 calc R U . . .
C39A C 1.2839(7) 0.4462(6) 0.2252(4) 0.046(3) Uani 1 1 d . . . . .
H39A H 1.337504 0.458283 0.205127 0.055 Uiso 1 1 calc R U . . .
H39B H 1.225986 0.464704 0.212553 0.055 Uiso 1 1 calc R U . . .
C40A C 1.2885(8) 0.3627(6) 0.2340(4) 0.057(4) Uani 1 1 d . . . . .
H40A H 1.287271 0.338986 0.207071 0.068 Uiso 1 1 calc R U . . .
H40B H 1.232644 0.351498 0.252739 0.068 Uiso 1 1 calc R U . . .
C41A C 1.3779(9) 0.3291(7) 0.2550(4) 0.069(4) Uani 1 1 d . . . . .
H41A H 1.382051 0.355149 0.280800 0.083 Uiso 1 1 calc R U . . .
H41B H 1.372577 0.276872 0.263374 0.083 Uiso 1 1 calc R U . . .
C42A C 1.4691(8) 0.3350(7) 0.2242(5) 0.077(5) Uani 1 1 d . . . . .
H42A H 1.462040 0.314772 0.197189 0.115 Uiso 1 1 calc R U . . .
H42B H 1.522028 0.307410 0.236597 0.115 Uiso 1 1 calc R U . . .
H42C H 1.480097 0.386587 0.219491 0.115 Uiso 1 1 calc R U . . .
O1A O 1.2986(4) 0.7375(4) 0.0948(2) 0.043(2) Uani 1 1 d . . . . .
O2A O 1.2698(4) 0.8835(4) 0.1063(2) 0.0399(19) Uani 1 1 d . . . . .
O3A O 1.2032(4) 1.0017(4) 0.3123(2) 0.043(2) Uani 1 1 d . . . . .
O4A O 1.1987(5) 0.9044(4) 0.3791(2) 0.044(2) Uani 1 1 d . . . . .
O5A O 1.2616(5) 0.5282(4) 0.3439(2) 0.045(2) Uani 1 1 d . . . . .
O6A O 1.2860(4) 0.4804(4) 0.2653(2) 0.044(2) Uani 1 1 d . . . . .
S1A S 1.27116(11) 0.60330(10) 0.17231(6) 0.0350(5) Uani 0.6667 1 d . . P A 1
S2A S 1.21000(12) 0.95573(11) 0.20989(7) 0.0403(5) Uani 0.6667 1 d . . P B 1
S3A S 1.20667(12) 0.70898(11) 0.36823(6) 0.0412(5) Uani 0.6667 1 d . . P C 1
Se1A Se 1.27116(11) 0.60330(10) 0.17231(6) 0.0350(5) Uani 0.3333 1 d . . P A 2
Se2A Se 1.21000(12) 0.95573(11) 0.20989(7) 0.0403(5) Uani 0.3333 1 d . . P B 2
Se3A Se 1.20667(12) 0.70898(11) 0.36823(6) 0.0412(5) Uani 0.3333 1 d . . P C 2
C1B C 0.9643(6) 0.7016(6) 0.2173(4) 0.033(3) Uani 1 1 d . . . . .
C2B C 0.9561(6) 0.7768(6) 0.2026(4) 0.030(3) Uani 1 1 d . . . . .
C3B C 0.9408(6) 0.8334(6) 0.2310(4) 0.033(3) Uani 1 1 d . . . . .
C4B C 0.9319(6) 0.8154(6) 0.2761(3) 0.033(3) Uani 1 1 d . . . . .
C5B C 0.9388(6) 0.7406(6) 0.2907(4) 0.035(3) Uani 1 1 d . . . . .
C6B C 0.9543(6) 0.6846(6) 0.2612(4) 0.037(3) Uani 1 1 d . . . . .
C7B C 0.9848(6) 0.7924(5) 0.1604(3) 0.029(2) Uani 1 1 d . . . . .
C8B C 0.9923(6) 0.8682(6) 0.1455(4) 0.036(3) Uani 1 1 d . . . . .
C9B C 0.9781(6) 0.9248(6) 0.1751(4) 0.033(3) Uani 1 1 d . . . . .
C10B C 0.9514(6) 0.9075(5) 0.2201(3) 0.027(2) Uani 1 1 d . . . . .
C11B C 0.9376(6) 0.8734(6) 0.3030(4) 0.041(3) Uani 1 1 d . . . . .
C12B C 0.9435(6) 0.8533(6) 0.3459(4) 0.032(3) Uani 1 1 d . . . . .
C13B C 0.9507(6) 0.7770(6) 0.3610(4) 0.038(3) Uani 1 1 d . . . . .
C14B C 0.9511(6) 0.7194(6) 0.3335(3) 0.031(3) Uani 1 1 d . . . . .
C15B C 0.9801(6) 0.6138(6) 0.2775(3) 0.033(3) Uani 1 1 d . . . . .
C16B C 1.0128(6) 0.5576(6) 0.2474(4) 0.032(3) Uani 1 1 d . . . . .
C17B C 1.0207(7) 0.5760(6) 0.2029(4) 0.038(3) Uani 1 1 d . . . . .
C18B C 0.9986(6) 0.6503(6) 0.1859(3) 0.036(3) Uani 1 1 d . . . . .
C19B C 0.9580(8) 0.9294(7) 0.0797(4) 0.054(4) Uani 1 1 d . . . . .
H19C H 0.895313 0.931063 0.095413 0.065 Uiso 1 1 calc R U . . .
H19D H 0.975746 0.980003 0.076678 0.065 Uiso 1 1 calc R U . . .
C20B C 0.9551(14) 0.9024(12) 0.0381(5) 0.166(11) Uani 1 1 d . . . . .
H20C H 0.893680 0.883402 0.040627 0.200 Uiso 1 1 calc R U . . .
H20D H 0.947672 0.948059 0.020195 0.200 Uiso 1 1 calc R U . . .
C21B C 1.0036(17) 0.8595(14) 0.0143(6) 0.233(17) Uani 1 1 d . . . . .
H21C H 1.011136 0.813226 0.031724 0.279 Uiso 1 1 calc R U . . .
H21D H 1.065265 0.878049 0.011239 0.279 Uiso 1 1 calc R U . . .
C22B C 0.9944(11) 0.8351(10) -0.0283(5) 0.123(7) Uani 1 1 d . . . . .
H22D H 0.962135 0.790909 -0.025666 0.184 Uiso 1 1 calc R U . . .
H22E H 1.056324 0.824248 -0.043437 0.184 Uiso 1 1 calc R U . . .
H22F H 0.958638 0.874020 -0.043981 0.184 Uiso 1 1 calc R U . . .
C23B C 0.9490(7) 1.0583(6) 0.1807(4) 0.048(3) Uani 1 1 d . . . . .
H23C H 0.975170 1.061106 0.207810 0.057 Uiso 1 1 calc R U . . .
H23D H 0.881706 1.053800 0.186670 0.057 Uiso 1 1 calc R U . . .
C24B C 0.9644(8) 1.1267(6) 0.1527(4) 0.062(4) Uani 1 1 d . . . . .
H24C H 0.922375 1.168463 0.164400 0.075 Uiso 1 1 calc R U . . .
H24D H 0.946989 1.119255 0.124325 0.075 Uiso 1 1 calc R U . . .
C25B C 1.0661(10) 1.1470(8) 0.1482(5) 0.090(5) Uani 1 1 d . . . . .
H25C H 1.109988 1.102147 0.143642 0.108 Uiso 1 1 calc R U . . .
H25D H 1.075660 1.181177 0.123372 0.108 Uiso 1 1 calc R U . . .
C26B C 1.0865(11) 1.1833(11) 0.1883(7) 0.170(10) Uani 1 1 d . . . . .
H26D H 1.032802 1.217595 0.197956 0.255 Uiso 1 1 calc R U . . .
H26E H 1.141316 1.209762 0.181743 0.255 Uiso 1 1 calc R U . . .
H26F H 1.098211 1.145319 0.210596 0.255 Uiso 1 1 calc R U . . .
C27B C 0.8746(8) 0.9209(6) 0.4073(4) 0.058(4) Uani 1 1 d D . . . .
H27C H 0.890540 0.893323 0.433599 0.070 Uiso 1 1 calc R U . . .
H27D H 0.818358 0.902798 0.398726 0.070 Uiso 1 1 calc R U . . .
C28B C 0.8532(15) 1.0056(10) 0.4159(6) 0.179(11) Uani 1 1 d D . . . .
H28C H 0.800227 1.011194 0.438119 0.214 Uiso 1 1 calc R U . . .
H28D H 0.907756 1.020702 0.427587 0.214 Uiso 1 1 calc R U . . .
C29B C 0.8320(17) 1.0556(10) 0.3820(7) 0.218(14) Uani 1 1 d D . . . .
H29C H 0.774326 1.044727 0.371047 0.262 Uiso 1 1 calc R U . . .
H29D H 0.883138 1.050799 0.358812 0.262 Uiso 1 1 calc R U . . .
C30B C 0.8186(14) 1.1373(9) 0.3979(6) 0.161(9) Uani 1 1 d D . . . .
H30D H 0.860603 1.140954 0.419409 0.242 Uiso 1 1 calc R U . . .
H30E H 0.754158 1.149327 0.409872 0.242 Uiso 1 1 calc R U . . .
H30F H 0.832954 1.171691 0.374013 0.242 Uiso 1 1 calc R U . . .
C31B C 0.9479(7) 0.6942(7) 0.4262(4) 0.052(3) Uani 1 1 d . . . . .
H31C H 1.001023 0.657088 0.418556 0.063 Uiso 1 1 calc R U . . .
H31D H 0.890785 0.677356 0.417749 0.063 Uiso 1 1 calc R U . . .
C32B C 0.9373(10) 0.7050(9) 0.4747(4) 0.089(5) Uani 1 1 d . . . . .
H32C H 0.880892 0.739410 0.481674 0.106 Uiso 1 1 calc R U . . .
H32D H 0.927110 0.657341 0.489573 0.106 Uiso 1 1 calc R U . . .
C33B C 1.0153(15) 0.7325(12) 0.4907(6) 0.168(10) Uani 1 1 d . . . . .
H33C H 1.029838 0.777774 0.474206 0.202 Uiso 1 1 calc R U . . .
H33D H 1.070488 0.695695 0.486855 0.202 Uiso 1 1 calc R U . . .
C34B C 0.9953(19) 0.7492(15) 0.5380(7) 0.249(14) Uani 1 1 d . . . . .
H34D H 0.945083 0.789343 0.541539 0.374 Uiso 1 1 calc R U . . .
H34E H 1.051547 0.763317 0.548060 0.374 Uiso 1 1 calc R U . . .
H34F H 0.976704 0.705359 0.554214 0.374 Uiso 1 1 calc R U . . .
C35B C 0.9988(8) 0.4251(6) 0.2502(4) 0.057(4) Uani 1 1 d . . . . .
H35C H 1.033196 0.405508 0.224054 0.068 Uiso 1 1 calc R U . . .
H35D H 0.934237 0.442091 0.244303 0.068 Uiso 1 1 calc R U . . .
C36B C 0.9980(9) 0.3637(7) 0.2856(5) 0.073(4) Uani 1 1 d . . . . .
H36C H 0.977212 0.319584 0.274888 0.087 Uiso 1 1 calc R U . . .
H36D H 1.061871 0.350586 0.293492 0.087 Uiso 1 1 calc R U . . .
C37B C 0.9329(10) 0.3877(8) 0.3248(5) 0.095(5) Uani 1 1 d . . . . .
H37C H 0.956070 0.429470 0.336973 0.114 Uiso 1 1 calc R U . . .
H37D H 0.869691 0.403855 0.316790 0.114 Uiso 1 1 calc R U . . .
C38B C 0.9293(10) 0.3233(9) 0.3577(5) 0.110(6) Uani 1 1 d . . . . .
H38D H 0.917226 0.279437 0.344146 0.165 Uiso 1 1 calc R U . . .
H38E H 0.879414 0.335357 0.380171 0.165 Uiso 1 1 calc R U . . .
H38F H 0.988893 0.313846 0.369683 0.165 Uiso 1 1 calc R U . . .
C39B C 1.0456(7) 0.5265(6) 0.1323(3) 0.042(3) Uani 1 1 d . . . . .
H39C H 1.083277 0.563832 0.117844 0.050 Uiso 1 1 calc R U . . .
H39D H 0.979308 0.541788 0.128810 0.050 Uiso 1 1 calc R U . . .
C40B C 1.0763(7) 0.4515(7) 0.1142(4) 0.056(4) Uani 1 1 d . . . . .
H40C H 1.063213 0.454330 0.084323 0.067 Uiso 1 1 calc R U . . .
H40D H 1.037754 0.415517 0.129495 0.067 Uiso 1 1 calc R U . . .
C41B C 1.1814(9) 0.4219(8) 0.1162(4) 0.081(5) Uani 1 1 d . . . . .
H41C H 1.220151 0.461061 0.105279 0.097 Uiso 1 1 calc R U . . .
H41D H 1.192247 0.410175 0.145990 0.097 Uiso 1 1 calc R U . . .
C42B C 1.2131(10) 0.3529(9) 0.0907(5) 0.114(7) Uani 1 1 d . . . . .
H42D H 1.167246 0.317672 0.096844 0.170 Uiso 1 1 calc R U . . .
H42E H 1.273543 0.330490 0.098673 0.170 Uiso 1 1 calc R U . . .
H42F H 1.218646 0.366792 0.060523 0.170 Uiso 1 1 calc R U . . .
O1B O 1.0243(4) 0.8831(4) 0.1036(2) 0.0405(19) Uani 1 1 d . . . . .
O2B O 0.9958(4) 0.9952(4) 0.1582(2) 0.0401(19) Uani 1 1 d . . . . .
O3B O 0.9519(4) 0.9080(4) 0.3741(2) 0.0395(19) Uani 1 1 d . . . . .
O4B O 0.9642(5) 0.7669(4) 0.4044(2) 0.045(2) Uani 1 1 d . . . . .
O5B O 1.0432(4) 0.4873(4) 0.2626(2) 0.0371(18) Uani 1 1 d . . . . .
O6B O 1.0598(4) 0.5183(4) 0.1779(2) 0.0402(19) Uani 1 1 d . . . . .
S1B S 1.01702(11) 0.70259(10) 0.13262(6) 0.0380(5) Uani 0.6667 1 d . . P D 1
S2B S 0.94425(12) 0.96157(11) 0.27051(6) 0.0389(5) Uani 0.6667 1 d . . P E 1
S3B S 0.97800(12) 0.61331(11) 0.33688(6) 0.0405(5) Uani 0.6667 1 d . . P F 1
Se1B Se 1.01702(11) 0.70259(10) 0.13262(6) 0.0380(5) Uani 0.3333 1 d . . P D 2
Se2B Se 0.94425(12) 0.96157(11) 0.27051(6) 0.0389(5) Uani 0.3333 1 d . . P E 2
Se3B Se 0.97800(12) 0.61331(11) 0.33688(6) 0.0405(5) Uani 0.3333 1 d . . P F 2
C1C C 0.7116(6) 0.7288(6) 0.2054(3) 0.031(3) Uani 1 1 d . . . . .
C2C C 0.6986(6) 0.8060(6) 0.2124(3) 0.026(2) Uani 1 1 d . . . . .
C3C C 0.6851(6) 0.8285(6) 0.2550(4) 0.036(3) Uani 1 1 d . . . . .
C4C C 0.6846(6) 0.7751(6) 0.2898(4) 0.030(3) Uani 1 1 d . . . . .
C5C C 0.6970(6) 0.6991(6) 0.2824(4) 0.034(3) Uani 1 1 d . . . . .
C6C C 0.7124(6) 0.6760(6) 0.2393(4) 0.032(3) Uani 1 1 d . . . . .
C7C C 0.7219(6) 0.8540(6) 0.1785(4) 0.036(3) Uani 1 1 d . . . . .
C8C C 0.7213(7) 0.9291(6) 0.1890(4) 0.038(3) Uani 1 1 d . . . . .
C9C C 0.7077(6) 0.9541(6) 0.2312(4) 0.035(3) Uani 1 1 d . . . . .
C10C C 0.6910(6) 0.9023(5) 0.2661(3) 0.025(2) Uani 1 1 d . . . . .
C11C C 0.6917(6) 0.8016(6) 0.3303(4) 0.034(3) Uani 1 1 d . . . . .
C12C C 0.7085(6) 0.7465(6) 0.3634(4) 0.035(3) Uani 1 1 d . . . . .
C13C C 0.7207(7) 0.6700(6) 0.3559(4) 0.035(3) Uani 1 1 d . . . . .
C14C C 0.7170(6) 0.6450(6) 0.3141(3) 0.030(3) Uani 1 1 d . . . . .
C15C C 0.7450(6) 0.6029(6) 0.2344(3) 0.034(3) Uani 1 1 d . . . . .
C16C C 0.7742(6) 0.5813(6) 0.1919(4) 0.031(3) Uani 1 1 d . . . . .
C17C C 0.7732(6) 0.6331(6) 0.1572(4) 0.037(3) Uani 1 1 d . . . . .
C18C C 0.7452(6) 0.7116(6) 0.1641(3) 0.031(3) Uani 1 1 d . . . . .
C19C C 0.6704(10) 1.0260(9) 0.1391(5) 0.107(6) Uani 1 1 d . . . . .
H19E H 0.629057 1.048949 0.162530 0.129 Uiso 1 1 calc R U . . .
H19F H 0.633696 0.995874 0.124112 0.129 Uiso 1 1 calc R U . . .
C20C C 0.7097(13) 1.0858(13) 0.1085(8) 0.221(15) Uani 1 1 d . . . . .
H20E H 0.760108 1.105814 0.121041 0.265 Uiso 1 1 calc R U . . .
H20F H 0.736867 1.063534 0.081848 0.265 Uiso 1 1 calc R U . . .
C21C C 0.6369(18) 1.1468(18) 0.0991(13) 0.32(3) Uani 1 1 d . . . . .
H21E H 0.580864 1.128054 0.090751 0.385 Uiso 1 1 calc R U . . .
H21F H 0.618865 1.177843 0.123541 0.385 Uiso 1 1 calc R U . . .
C22C C 0.683(3) 1.186(3) 0.0650(14) 0.44(4) Uani 1 1 d . . . . .
H22G H 0.684459 1.236424 0.072467 0.664 Uiso 1 1 calc R U . . .
H22H H 0.649582 1.185349 0.040054 0.664 Uiso 1 1 calc R U . . .
H22I H 0.746628 1.162314 0.059027 0.664 Uiso 1 1 calc R U . . .
C23C C 0.6775(7) 1.0629(6) 0.2727(4) 0.045(3) Uani 1 1 d . . . . .
H23E H 0.722714 1.052688 0.293868 0.054 Uiso 1 1 calc R U . . .
H23F H 0.618903 1.043232 0.284139 0.054 Uiso 1 1 calc R U . . .
C24C C 0.6595(8) 1.1460(6) 0.2628(4) 0.064(4) Uani 1 1 d . . . . .
H24E H 0.609133 1.154861 0.244025 0.076 Uiso 1 1 calc R U . . .
H24F H 0.636722 1.170024 0.289411 0.076 Uiso 1 1 calc R U . . .
C25C C 0.7434(10) 1.1833(8) 0.2419(5) 0.080(5) Uani 1 1 d . . . . .
H25E H 0.766257 1.159615 0.215121 0.096 Uiso 1 1 calc R U . . .
H25F H 0.722206 1.235262 0.234771 0.096 Uiso 1 1 calc R U . . .
C26C C 0.8197(11) 1.1805(10) 0.2674(6) 0.125(7) Uani 1 1 d . . . . .
H26G H 0.795297 1.185896 0.296970 0.187 Uiso 1 1 calc R U . . .
H26H H 0.857415 1.220437 0.258001 0.187 Uiso 1 1 calc R U . . .
H26I H 0.858276 1.133409 0.264438 0.187 Uiso 1 1 calc R U . . .
C27C C 0.6463(9) 0.7490(7) 0.4384(4) 0.075(4) Uani 1 1 d D . . . .
H27E H 0.663011 0.697899 0.448801 0.090 Uiso 1 1 calc R U . . .
H27F H 0.584060 0.752640 0.428108 0.090 Uiso 1 1 calc R U . . .
C28C C 0.6461(11) 0.8040(10) 0.4748(5) 0.109(7) Uani 1 1 d D . . . .
H28E H 0.709664 0.814606 0.478583 0.130 Uiso 1 1 calc R U . . .
H28F H 0.615494 0.785493 0.501911 0.130 Uiso 1 1 calc R U . . .
C29C C 0.5861(18) 0.8734(15) 0.4553(8) 0.204(12) Uani 1 1 d D . . . .
H29E H 0.609140 0.885707 0.425647 0.244 Uiso 1 1 calc R U . . .
H29F H 0.519151 0.867031 0.457280 0.244 Uiso 1 1 calc R U . . .
C30C C 0.606(3) 0.9287(19) 0.4850(10) 0.35(3) Uani 1 1 d D . . . .
H30G H 0.653403 0.906191 0.502907 0.527 Uiso 1 1 calc R U . . .
H30H H 0.549092 0.944831 0.502760 0.527 Uiso 1 1 calc R U . . .
H30I H 0.629259 0.970984 0.468769 0.527 Uiso 1 1 calc R U . . .
C31C C 0.7310(7) 0.5469(6) 0.3892(4) 0.046(3) Uani 1 1 d . . . . .
H31E H 0.782369 0.522934 0.370120 0.055 Uiso 1 1 calc R U . . .
H31F H 0.671444 0.540751 0.378229 0.055 Uiso 1 1 calc R U . . .
C32C C 0.7329(9) 0.5111(7) 0.4344(4) 0.073(4) Uani 1 1 d . . . . .
H32E H 0.681224 0.535870 0.452939 0.087 Uiso 1 1 calc R U . . .
H32F H 0.722047 0.459109 0.433718 0.087 Uiso 1 1 calc R U . . .
C33C C 0.8250(17) 0.5148(12) 0.4537(7) 0.179(14) Uani 1 1 d . . . . .
H33E H 0.850717 0.557193 0.437871 0.215 Uiso 1 1 calc R U . . .
H33F H 0.803780 0.532002 0.482249 0.215 Uiso 1 1 calc R U . . .
C34C C 0.887(2) 0.4771(18) 0.4587(16) 0.42(3) Uani 1 1 d . . . . .
H34G H 0.903125 0.445963 0.434525 0.624 Uiso 1 1 calc R U . . .
H34H H 0.875220 0.446270 0.484375 0.624 Uiso 1 1 calc R U . . .
H34I H 0.939202 0.505178 0.461597 0.624 Uiso 1 1 calc R U . . .
C35C C 0.7436(10) 0.4591(8) 0.1798(6) 0.112(7) Uani 1 1 d . . . . .
H35E H 0.698937 0.482430 0.160458 0.135 Uiso 1 1 calc R U . . .
H35F H 0.708511 0.450837 0.207752 0.135 Uiso 1 1 calc R U . . .
C36C C 0.7851(13) 0.3878(9) 0.1638(6) 0.126(7) Uani 1 1 d . . . . .
H36E H 0.739420 0.351574 0.169313 0.151 Uiso 1 1 calc R U . . .
H36F H 0.840156 0.369621 0.178663 0.151 Uiso 1 1 calc R U . . .
C37C C 0.8134(14) 0.3960(11) 0.1174(6) 0.137(8) Uani 1 1 d . . . . .
H37E H 0.757284 0.408788 0.102435 0.165 Uiso 1 1 calc R U . . .
H37F H 0.852961 0.436544 0.111778 0.165 Uiso 1 1 calc R U . . .
C38C C 0.8649(13) 0.3281(9) 0.1013(7) 0.147(8) Uani 1 1 d . . . . .
H38G H 0.926776 0.321207 0.111274 0.220 Uiso 1 1 calc R U . . .
H38H H 0.871260 0.331393 0.070410 0.220 Uiso 1 1 calc R U . . .
H38I H 0.831024 0.286352 0.111463 0.220 Uiso 1 1 calc R U . . .
C39C C 0.7821(7) 0.6499(6) 0.0805(3) 0.036(3) Uani 1 1 d . . . . .
H39E H 0.821129 0.690719 0.074545 0.043 Uiso 1 1 calc R U . . .
H39F H 0.716165 0.670845 0.084619 0.043 Uiso 1 1 calc R U . . .
C40C C 0.7975(7) 0.5981(6) 0.0431(3) 0.046(3) Uani 1 1 d . . . . .
H40E H 0.760844 0.556214 0.050472 0.055 Uiso 1 1 calc R U . . .
H40F H 0.773107 0.625056 0.018143 0.055 Uiso 1 1 calc R U . . .
C41C C 0.9004(7) 0.5681(7) 0.0311(4) 0.050(3) Uani 1 1 d . . . . .
H41E H 0.923460 0.539319 0.055831 0.060 Uiso 1 1 calc R U . . .
H41F H 0.902623 0.533956 0.008192 0.060 Uiso 1 1 calc R U . . .
C42C C 0.9665(8) 0.6248(8) 0.0171(4) 0.080(5) Uani 1 1 d . . . . .
H42G H 0.946726 0.652047 -0.008304 0.120 Uiso 1 1 calc R U . . .
H42H H 1.029517 0.600209 0.010886 0.120 Uiso 1 1 calc R U . . .
H42I H 0.965881 0.658740 0.039590 0.120 Uiso 1 1 calc R U . . .
O1C O 0.7477(5) 0.9804(4) 0.1555(3) 0.042(2) Uani 1 1 d . . . . .
O2C O 0.7147(4) 1.0286(4) 0.2333(2) 0.0396(19) Uani 1 1 d . . . . .
O3C O 0.7173(4) 0.7710(4) 0.4036(2) 0.043(2) Uani 1 1 d . . . . .
O4C O 0.7410(5) 0.6245(4) 0.3906(2) 0.045(2) Uani 1 1 d . . . . .
O5C O 0.8115(4) 0.5078(4) 0.1838(2) 0.041(2) Uani 1 1 d . . . . .
O6C O 0.8076(4) 0.6073(4) 0.1182(2) 0.0376(19) Uani 1 1 d . . . . .
S1C S 0.75333(11) 0.80197(10) 0.13003(6) 0.0345(5) Uani 0.6667 1 d . . P G 1
S2C S 0.68832(12) 0.90474(11) 0.32584(6) 0.0391(5) Uani 0.6667 1 d . . P H 1
S3C S 0.75238(12) 0.55294(11) 0.28770(6) 0.0403(5) Uani 0.6667 1 d . . P I 1
Se1C Se 0.75333(11) 0.80197(10) 0.13003(6) 0.0345(5) Uani 0.3333 1 d . . P G 2
Se2C Se 0.68832(12) 0.90474(11) 0.32584(6) 0.0391(5) Uani 0.3333 1 d . . P H 2
Se3C Se 0.75238(12) 0.55294(11) 0.28770(6) 0.0403(5) Uani 0.3333 1 d . . P I 2
C1D C 0.4565(6) 0.7689(5) 0.2058(3) 0.027(2) Uani 1 1 d . . . . .
C2D C 0.4403(6) 0.8258(6) 0.2346(4) 0.032(3) Uani 1 1 d . . . . .
C3D C 0.4322(6) 0.8108(6) 0.2788(4) 0.034(3) Uani 1 1 d . . . . .
C4D C 0.4381(6) 0.7347(6) 0.2950(4) 0.032(3) Uani 1 1 d . . . . .
C5D C 0.4553(6) 0.6777(6) 0.2657(3) 0.032(3) Uani 1 1 d . . . . .
C6D C 0.4625(6) 0.6947(6) 0.2204(3) 0.033(3) Uani 1 1 d . . . . .
C7D C 0.4551(6) 0.8969(5) 0.2183(3) 0.027(2) Uani 1 1 d . . . . .
C8D C 0.4556(6) 0.9540(6) 0.2482(4) 0.033(3) Uani 1 1 d . . . . .
C9D C 0.4459(6) 0.9371(6) 0.2928(4) 0.037(3) Uani 1 1 d . . . . .
C10D C 0.4368(6) 0.8607(6) 0.3094(3) 0.028(2) Uani 1 1 d . . . . .
C11D C 0.4521(6) 0.7212(6) 0.3371(4) 0.034(3) Uani 1 1 d . . . . .
C12D C 0.4741(6) 0.6464(6) 0.3522(4) 0.036(3) Uani 1 1 d . . . . .
C13D C 0.4907(7) 0.5882(6) 0.3225(4) 0.037(3) Uani 1 1 d . . . . .
C14D C 0.4814(6) 0.6032(6) 0.2786(4) 0.037(3) Uani 1 1 d . . . . .
C15D C 0.4984(6) 0.6357(6) 0.1955(3) 0.029(2) Uani 1 1 d . . . . .
C16D C 0.5210(7) 0.6559(6) 0.1508(4) 0.034(3) Uani 1 1 d . . . . .
C17D C 0.5128(6) 0.7302(6) 0.1357(3) 0.029(3) Uani 1 1 d . . . . .
C18D C 0.4811(6) 0.7916(5) 0.1628(3) 0.029(3) Uani 1 1 d . . . . .
C19D C 0.3992(7) 1.0847(5) 0.2419(4) 0.045(3) Uani 1 1 d . . . . .
H19G H 0.412942 1.108880 0.267005 0.054 Uiso 1 1 calc R U . . .
H19H H 0.338226 1.065345 0.248369 0.054 Uiso 1 1 calc R U . . .
C20D C 0.3970(9) 1.1402(6) 0.2032(4) 0.059(4) Uani 1 1 d . . . . .
H20G H 0.354058 1.183842 0.211629 0.071 Uiso 1 1 calc R U . . .
H20H H 0.459869 1.156233 0.196935 0.071 Uiso 1 1 calc R U . . .
C21D C 0.3684(10) 1.1150(7) 0.1627(5) 0.084(5) Uani 1 1 d . . . . .
H21G H 0.307326 1.095732 0.168578 0.100 Uiso 1 1 calc R U . . .
H21H H 0.414472 1.074688 0.151977 0.100 Uiso 1 1 calc R U . . .
C22D C 0.3619(10) 1.1790(8) 0.1284(5) 0.114(7) Uani 1 1 d . . . . .
H22J H 0.313530 1.217597 0.138301 0.171 Uiso 1 1 calc R U . . .
H22K H 0.346259 1.160666 0.102273 0.171 Uiso 1 1 calc R U . . .
H22L H 0.421815 1.199108 0.123227 0.171 Uiso 1 1 calc R U . . .
C23D C 0.4199(7) 0.9909(6) 0.3614(4) 0.043(3) Uani 1 1 d . . . . .
H23G H 0.461360 0.954612 0.376694 0.052 Uiso 1 1 calc R U . . .
H23H H 0.356717 0.974924 0.364902 0.052 Uiso 1 1 calc R U . . .
C24D C 0.4174(9) 1.0660(7) 0.3790(4) 0.064(4) Uani 1 1 d . . . . .
H24G H 0.385569 1.065051 0.407973 0.077 Uiso 1 1 calc R U . . .
H24H H 0.380235 1.102257 0.361628 0.077 Uiso 1 1 calc R U . . .
C25D C 0.5158(10) 1.0919(8) 0.3800(5) 0.092(5) Uani 1 1 d . . . . .
H25G H 0.552111 1.056580 0.398185 0.111 Uiso 1 1 calc R U . . .
H25H H 0.548579 1.090905 0.351135 0.111 Uiso 1 1 calc R U . . .
C26D C 0.5139(14) 1.1667(12) 0.3957(7) 0.179(10) Uani 1 1 d . . . . .
H26J H 0.474484 1.201673 0.379137 0.268 Uiso 1 1 calc R U . . .
H26K H 0.577156 1.180955 0.392805 0.268 Uiso 1 1 calc R U . . .
H26L H 0.488710 1.166780 0.425407 0.268 Uiso 1 1 calc R U . . .
C27D C 0.4259(9) 0.5870(8) 0.4192(5) 0.077(4) Uani 1 1 d . . . . .
H27G H 0.442799 0.534876 0.412850 0.092 Uiso 1 1 calc R U . . .
H27H H 0.362001 0.601951 0.411580 0.092 Uiso 1 1 calc R U . . .
C28D C 0.4291(12) 0.5963(12) 0.4650(6) 0.121(7) Uani 1 1 d . . . . .
H28G H 0.390606 0.561114 0.481239 0.146 Uiso 1 1 calc R U . . .
H28H H 0.493939 0.583336 0.471694 0.146 Uiso 1 1 calc R U . . .
C29D C 0.399(4) 0.665(2) 0.4784(13) 0.51(6) Uani 1 1 d . . . . .
H29G H 0.456748 0.688998 0.471940 0.613 Uiso 1 1 calc R U . . .
H29H H 0.360440 0.684437 0.455548 0.613 Uiso 1 1 calc R U . . .
C30D C 0.360(2) 0.7026(14) 0.5074(10) 0.264(16) Uani 1 1 d . . . . .
H30J H 0.294418 0.694615 0.512183 0.396 Uiso 1 1 calc R U . . .
H30K H 0.365397 0.754568 0.499956 0.396 Uiso 1 1 calc R U . . .
H30L H 0.390120 0.688316 0.533124 0.396 Uiso 1 1 calc R U . . .
C31D C 0.5020(8) 0.4553(7) 0.3208(4) 0.062(4) Uani 1 1 d . . . . .
H31G H 0.543272 0.448384 0.294253 0.074 Uiso 1 1 calc R U . . .
H31H H 0.436720 0.460689 0.314064 0.074 Uiso 1 1 calc R U . . .
C32D C 0.5191(11) 0.3895(7) 0.3513(5) 0.085(5) Uani 1 1 d . . . . .
H32G H 0.496119 0.346401 0.340462 0.102 Uiso 1 1 calc R U . . .
H32H H 0.483600 0.399704 0.378943 0.102 Uiso 1 1 calc R U . . .
C33D C 0.6231(19) 0.3715(9) 0.3572(8) 0.181(14) Uani 1 1 d . . . . .
H33G H 0.649494 0.418952 0.355344 0.217 Uiso 1 1 calc R U . . .
H33H H 0.626023 0.351717 0.386614 0.217 Uiso 1 1 calc R U . . .
C34D C 0.6705(19) 0.3354(16) 0.3379(18) 0.51(5) Uani 1 1 d . . . . .
H34J H 0.674439 0.355199 0.308611 0.766 Uiso 1 1 calc R U . . .
H34K H 0.648148 0.286972 0.339292 0.766 Uiso 1 1 calc R U . . .
H34L H 0.732128 0.330998 0.347954 0.766 Uiso 1 1 calc R U . . .
C35D C 0.5027(8) 0.5872(7) 0.0901(4) 0.063(4) Uani 1 1 d . . . . .
H35G H 0.518834 0.620006 0.065252 0.075 Uiso 1 1 calc R U . . .
H35H H 0.435500 0.598110 0.099161 0.075 Uiso 1 1 calc R U . . .
C36D C 0.5247(9) 0.5062(7) 0.0784(5) 0.066(4) Uani 1 1 d . . . . .
H36G H 0.502403 0.501285 0.050602 0.079 Uiso 1 1 calc R U . . .
H36H H 0.593072 0.493983 0.075123 0.079 Uiso 1 1 calc R U . . .
C37D C 0.4842(13) 0.4524(9) 0.1085(6) 0.127(7) Uani 1 1 d . . . . .
H37G H 0.415927 0.464965 0.112836 0.153 Uiso 1 1 calc R U . . .
H37H H 0.509045 0.454501 0.135980 0.153 Uiso 1 1 calc R U . . .
C38D C 0.5059(17) 0.3742(9) 0.0931(7) 0.198(11) Uani 1 1 d . . . . .
H38J H 0.476377 0.370727 0.067318 0.298 Uiso 1 1 calc R U . . .
H38K H 0.481923 0.339469 0.114933 0.298 Uiso 1 1 calc R U . . .
H38L H 0.573373 0.362575 0.087279 0.298 Uiso 1 1 calc R U . . .
C39D C 0.5185(7) 0.8104(6) 0.0705(4) 0.047(3) Uani 1 1 d . . . . .
H39G H 0.563875 0.844690 0.074764 0.057 Uiso 1 1 calc R U . . .
H39H H 0.456018 0.831856 0.082085 0.057 Uiso 1 1 calc R U . . .
C40D C 0.5191(8) 0.7992(6) 0.0230(3) 0.046(3) Uani 1 1 d . . . . .
H40G H 0.508189 0.847761 0.008137 0.056 Uiso 1 1 calc R U . . .
H40H H 0.466618 0.771407 0.019000 0.056 Uiso 1 1 calc R U . . .
C41D C 0.6114(8) 0.7575(7) 0.0017(4) 0.056(4) Uani 1 1 d . . . . .
H41G H 0.622795 0.708633 0.016209 0.067 Uiso 1 1 calc R U . . .
H41H H 0.604044 0.750051 -0.028101 0.067 Uiso 1 1 calc R U . . .
C42D C 0.6974(8) 0.8007(7) 0.0036(4) 0.071(4) Uani 1 1 d . . . . .
H42J H 0.686174 0.849224 -0.010493 0.107 Uiso 1 1 calc R U . . .
H42K H 0.752943 0.773679 -0.010571 0.107 Uiso 1 1 calc R U . . .
H42L H 0.706696 0.806119 0.033121 0.107 Uiso 1 1 calc R U . . .
O1D O 0.4733(4) 1.0241(4) 0.2309(2) 0.0366(18) Uani 1 1 d . . . . .
O2D O 0.4542(4) 0.9956(4) 0.3167(2) 0.0404(19) Uani 1 1 d . . . . .
O3D O 0.4917(5) 0.6327(4) 0.3941(2) 0.042(2) Uani 1 1 d . . . . .
O4D O 0.5207(5) 0.5202(4) 0.3403(2) 0.044(2) Uani 1 1 d . . . . .
O5D O 0.5573(4) 0.5993(4) 0.1243(2) 0.0387(19) Uani 1 1 d . . . . .
O6D O 0.5426(4) 0.7406(4) 0.0922(2) 0.0379(18) Uani 1 1 d . . . . .
S1D S 0.48146(11) 0.89547(10) 0.15841(6) 0.0373(5) Uani 0.6667 1 d . . P J 1
S2D S 0.44416(12) 0.81218(11) 0.36329(6) 0.0405(5) Uani 0.6667 1 d . . P K 1
S3D S 0.51482(12) 0.54920(11) 0.22851(6) 0.0394(5) Uani 0.6667 1 d . . P L 1
Se1D Se 0.48146(11) 0.89547(10) 0.15841(6) 0.0373(5) Uani 0.3333 1 d . . P J 2
Se2D Se 0.44416(12) 0.81218(11) 0.36329(6) 0.0405(5) Uani 0.3333 1 d . . P K 2
Se3D Se 0.51482(12) 0.54920(11) 0.22851(6) 0.0394(5) Uani 0.3333 1 d . . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A C18A 1.378(13) . ?
C1A C2A 1.391(14) . ?
C1A C6A 1.432(14) . ?
C2A C3A 1.378(14) . ?
C2A C7A 1.383(14) . ?
C3A C10A 1.382(14) . ?
C3A C4A 1.429(14) . ?
C4A C11A 1.398(13) . ?
C4A C5A 1.400(14) . ?
C5A C14A 1.383(14) . ?
C5A C6A 1.396(13) . ?
C6A C15A 1.356(13) . ?
C7A C8A 1.440(14) . ?
C7A Se1A 1.847(10) . ?
C7A S1A 1.847(10) . ?
C8A O1A 1.359(11) . ?
C8A C9A 1.416(14) . ?
C9A O2A 1.373(12) . ?
C9A C10A 1.432(14) . ?
C10A Se2A 1.867(10) . ?
C10A S2A 1.867(10) . ?
C11A C12A 1.394(14) . ?
C11A Se2A 1.823(10) . ?
C11A S2A 1.823(10) . ?
C12A O3A 1.392(12) . ?
C12A C13A 1.407(15) . ?
C13A C14A 1.385(14) . ?
C13A O4A 1.393(12) . ?
C14A Se3A 1.886(11) . ?
C14A S3A 1.886(11) . ?
C15A C16A 1.401(13) . ?
C15A Se3A 1.868(10) . ?
C15A S3A 1.868(10) . ?
C16A O5A 1.358(12) . ?
C16A C17A 1.427(15) . ?
C17A O6A 1.351(11) . ?
C17A C18A 1.434(14) . ?
C18A Se1A 1.859(11) . ?
C18A S1A 1.859(11) . ?
C19A O1A 1.437(11) . ?
C19A C20A 1.54(2) . ?
C20A C21A 1.37(2) . ?
C21A C22A 1.54(2) . ?
C23A O2A 1.428(11) . ?
C23A C24A 1.493(13) . ?
C24A C25A 1.523(14) . ?
C25A C26A 1.522(19) . ?
C27A C28A 1.41(2) . ?
C27A O3A 1.449(12) . ?
C28A C29A 1.44(2) . ?
C29A C30A 1.64(3) . ?
C31A O4A 1.407(13) . ?
C31A C32A 1.546(19) . ?
C32A C33A 1.41(2) . ?
C33A C34A 1.66(2) . ?
C35A O5A 1.442(14) . ?
C35A C36A 1.52(2) . ?
C36A C37A 1.36(3) . ?
C37A C38A 1.65(3) . ?
C39A O6A 1.439(12) . ?
C39A C40A 1.508(13) . ?
C40A C41A 1.544(14) . ?
C41A C42A 1.542(15) . ?
C1B C6B 1.387(14) . ?
C1B C18B 1.400(13) . ?
C1B C2B 1.400(13) . ?
C2B C7B 1.361(13) . ?
C2B C3B 1.377(13) . ?
C3B C10B 1.381(13) . ?
C3B C4B 1.424(14) . ?
C4B C5B 1.392(14) . ?
C4B C11B 1.396(14) . ?
C5B C6B 1.392(14) . ?
C5B C14B 1.395(14) . ?
C6B C15B 1.368(13) . ?
C7B C8B 1.428(13) . ?
C7B Se1B 1.870(9) . ?
C7B S1B 1.870(9) . ?
C8B O1B 1.363(12) . ?
C8B C9B 1.402(14) . ?
C9B O2B 1.384(12) . ?
C9B C10B 1.442(13) . ?
C10B Se2B 1.893(10) . ?
C10B S2B 1.893(10) . ?
C11B C12B 1.379(14) . ?
C11B Se2B 1.840(12) . ?
C11B S2B 1.840(12) . ?
C12B O3B 1.386(11) . ?
C12B C13B 1.421(14) . ?
C13B C14B 1.389(14) . ?
C13B O4B 1.393(13) . ?
C14B Se3B 1.904(10) . ?
C14B S3B 1.904(10) . ?
C15B C16B 1.431(14) . ?
C15B Se3B 1.854(11) . ?
C15B S3B 1.854(11) . ?
C16B O5B 1.366(11) . ?
C16B C17B 1.407(14) . ?
C17B O6B 1.370(11) . ?
C17B C18B 1.422(14) . ?
C18B Se1B 1.873(11) . ?
C18B S1B 1.873(11) . ?
C19B C20B 1.424(17) . ?
C19B O1B 1.430(11) . ?
C20B C21B 1.210(18) . ?
C21B C22B 1.455(19) . ?
C23B O2B 1.433(12) . ?
C23B C24B 1.490(14) . ?
C24B C25B 1.526(16) . ?
C25B C26B 1.52(2) . ?
C27B O3B 1.439(11) . ?
C27B C28B 1.554(15) . ?
C28B C29B 1.386(16) . ?
C29B C30B 1.566(13) . ?
C31B O4B 1.469(13) . ?
C31B C32B 1.530(16) . ?
C32B C33B 1.420(18) . ?
C33B C34B 1.52(2) . ?
C35B O5B 1.442(12) . ?
C35B C36B 1.516(15) . ?
C36B C37B 1.510(17) . ?
C37B C38B 1.505(17) . ?
C39B O6B 1.457(11) . ?
C39B C40B 1.497(14) . ?
C40B C41B 1.538(14) . ?
C41B C42B 1.515(17) . ?
C1C C18C 1.369(13) . ?
C1C C6C 1.382(14) . ?
C1C C2C 1.410(13) . ?
C2C C7C 1.364(13) . ?
C2C C3C 1.402(13) . ?
C3C C4C 1.408(14) . ?
C3C C10C 1.410(13) . ?
C4C C5C 1.391(13) . ?
C4C C11C 1.401(14) . ?
C5C C14C 1.375(13) . ?
C5C C6C 1.425(14) . ?
C6C C15C 1.357(13) . ?
C7C C8C 1.410(14) . ?
C7C Se1C 1.821(11) . ?
C7C S1C 1.821(11) . ?
C8C O1C 1.402(12) . ?
C8C C9C 1.408(14) . ?
C9C O2C 1.365(12) . ?
C9C C10C 1.412(14) . ?
C10C Se2C 1.869(10) . ?
C10C S2C 1.869(10) . ?
C11C C12C 1.412(14) . ?
C11C Se2C 1.851(10) . ?
C11C S2C 1.851(10) . ?
C12C O3C 1.382(12) . ?
C12C C13C 1.400(14) . ?
C13C O4C 1.357(11) . ?
C13C C14C 1.418(14) . ?
C14C Se3C 1.889(10) . ?
C14C S3C 1.889(10) . ?
C15C C16C 1.413(13) . ?
C15C Se3C 1.855(11) . ?
C15C S3C 1.855(11) . ?
C16C C17C 1.388(14) . ?
C16C O5C 1.396(11) . ?
C17C O6C 1.352(12) . ?
C17C C18C 1.447(13) . ?
C18C Se1C 1.899(10) . ?
C18C S1C 1.899(10) . ?
C19C O1C 1.421(14) . ?
C19C C20C 1.51(2) . ?
C20C C21C 1.46(3) . ?
C21C C22C 1.38(4) . ?
C23C O2C 1.435(12) . ?
C23C C24C 1.508(13) . ?
C24C C25C 1.507(15) . ?
C25C C26C 1.414(18) . ?
C27C O3C 1.472(12) . ?
C27C C28C 1.555(14) . ?
C28C C29C 1.562(16) . ?
C29C C30C 1.478(17) . ?
C31C O4C 1.425(12) . ?
C31C C32C 1.521(15) . ?
C32C C33C 1.514(19) . ?
C33C C34C 1.07(2) . ?
C35C O5C 1.401(15) . ?
C35C C36C 1.446(17) . ?
C36C C37C 1.47(2) . ?
C37C C38C 1.442(19) . ?
C39C O6C 1.425(11) . ?
C39C C40C 1.522(13) . ?
C40C C41C 1.519(12) . ?
C41C C42C 1.484(15) . ?
C1D C6D 1.383(13) . ?
C1D C2D 1.389(13) . ?
C1D C18D 1.401(13) . ?
C2D C7D 1.380(13) . ?
C2D C3D 1.388(14) . ?
C3D C10D 1.365(14) . ?
C3D C4D 1.429(14) . ?
C4D C11D 1.358(14) . ?
C4D C5D 1.402(14) . ?
C5D C14D 1.397(13) . ?
C5D C6D 1.427(13) . ?
C6D C15D 1.373(13) . ?
C7D C8D 1.436(14) . ?
C7D Se1D 1.872(10) . ?
C7D S1D 1.872(10) . ?
C8D O1D 1.384(11) . ?
C8D C9D 1.404(14) . ?
C9D O2D 1.353(11) . ?
C9D C10D 1.456(14) . ?
C10D Se2D 1.860(10) . ?
C10D S2D 1.860(10) . ?
C11D C12D 1.414(13) . ?
C11D Se2D 1.863(11) . ?
C11D S2D 1.863(11) . ?
C12D O3D 1.363(12) . ?
C12D C13D 1.427(15) . ?
C13D O4D 1.357(11) . ?
C13D C14D 1.402(14) . ?
C14D Se3D 1.883(11) . ?
C14D S3D 1.883(11) . ?
C15D C16D 1.435(13) . ?
C15D Se3D 1.823(10) . ?
C15D S3D 1.823(10) . ?
C16D O5D 1.372(11) . ?
C16D C17D 1.389(13) . ?
C17D O6D 1.392(11) . ?
C17D C18D 1.435(13) . ?
C18D Se1D 1.869(10) . ?
C18D S1D 1.869(10) . ?
C19D O1D 1.458(10) . ?
C19D C20D 1.523(14) . ?
C20D C21D 1.487(16) . ?
C21D C22D 1.529(17) . ?
C23D O2D 1.431(11) . ?
C23D C24D 1.488(14) . ?
C24D C25D 1.534(16) . ?
C25D C26D 1.46(2) . ?
C27D O3D 1.454(13) . ?
C27D C28D 1.461(19) . ?
C28D C29D 1.35(4) . ?
C29D C30D 1.21(3) . ?
C31D O4D 1.416(13) . ?
C31D C32D 1.491(15) . ?
C32D C33D 1.51(2) . ?
C33D C34D 1.05(4) . ?
C35D O5D 1.435(12) . ?
C35D C36D 1.515(15) . ?
C36D C37D 1.437(18) . ?
C37D C38D 1.50(2) . ?
C39D O6D 1.416(11) . ?
C39D C40D 1.513(14) . ?
C40D C41D 1.542(13) . ?
C41D C42D 1.535(15) . ?

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
C18A C1A C2A 117.7(10) . . ?
C18A C1A C6A 123.7(10) . . ?
C2A C1A C6A 117.1(10) . . ?
C3A C2A C7A 121.1(11) . . ?
C3A C2A C1A 124.3(11) . . ?
C7A C2A C1A 113.9(10) . . ?
C2A C3A C10A 125.0(11) . . ?
C2A C3A C4A 117.4(10) . . ?
C10A C3A C4A 114.8(10) . . ?
C11A C4A C5A 123.9(10) . . ?
C11A C4A C3A 114.9(10) . . ?
C5A C4A C3A 120.5(10) . . ?
C14A C5A C6A 117.7(11) . . ?
C14A C5A C4A 120.6(11) . . ?
C6A C5A C4A 119.9(11) . . ?
C15A C6A C5A 117.2(10) . . ?
C15A C6A C1A 120.9(9) . . ?
C5A C6A C1A 120.6(10) . . ?
C2A C7A C8A 117.0(10) . . ?
C2A C7A Se1A 110.8(8) . . ?
C8A C7A Se1A 131.9(9) . . ?
C2A C7A S1A 110.8(8) . . ?
C8A C7A S1A 131.9(9) . . ?
O1A C8A C9A 120.2(10) . . ?
O1A C8A C7A 119.1(10) . . ?
C9A C8A C7A 120.3(10) . . ?
O2A C9A C8A 113.8(9) . . ?
O2A C9A C10A 124.7(10) . . ?
C8A C9A C10A 121.3(10) . . ?
C3A C10A C9A 114.8(10) . . ?
C3A C10A Se2A 109.7(9) . . ?
C9A C10A Se2A 135.4(9) . . ?
C3A C10A S2A 109.7(9) . . ?
C9A C10A S2A 135.4(9) . . ?
C12A C11A C4A 114.5(10) . . ?
C12A C11A Se2A 134.9(9) . . ?
C4A C11A Se2A 110.5(8) . . ?
C12A C11A S2A 134.9(9) . . ?
C4A C11A S2A 110.5(8) . . ?
O3A C12A C11A 118.6(11) . . ?
O3A C12A C13A 119.4(11) . . ?
C11A C12A C13A 121.8(10) . . ?
C14A C13A O4A 123.8(11) . . ?
C14A C13A C12A 122.4(10) . . ?
O4A C13A C12A 113.4(11) . . ?
C5A C14A C13A 116.4(11) . . ?
C5A C14A Se3A 106.3(8) . . ?
C13A C14A Se3A 137.1(9) . . ?
C5A C14A S3A 106.3(8) . . ?
C13A C14A S3A 137.1(9) . . ?
C6A C15A C16A 118.3(10) . . ?
C6A C15A Se3A 108.1(7) . . ?
C16A C15A Se3A 133.1(9) . . ?
C6A C15A S3A 108.1(7) . . ?
C16A C15A S3A 133.1(9) . . ?
O5A C16A C15A 120.4(11) . . ?
O5A C16A C17A 119.0(10) . . ?
C15A C16A C17A 120.7(10) . . ?
O6A C17A C16A 113.7(11) . . ?
O6A C17A C18A 124.5(11) . . ?
C16A C17A C18A 121.6(10) . . ?
C1A C18A C17A 114.5(10) . . ?
C1A C18A Se1A 108.5(8) . . ?
C17A C18A Se1A 136.7(8) . . ?
C1A C18A S1A 108.5(8) . . ?
C17A C18A S1A 136.7(8) . . ?
O1A C19A C20A 108.8(10) . . ?
C21A C20A C19A 112.8(19) . . ?
C20A C21A C22A 113.6(19) . . ?
O2A C23A C24A 108.8(9) . . ?
C23A C24A C25A 115.3(9) . . ?
C24A C25A C26A 114.8(12) . . ?
C28A C27A O3A 112.8(12) . . ?
C27A C28A C29A 117(2) . . ?
C28A C29A C30A 98(2) . . ?
O4A C31A C32A 108.3(11) . . ?
C33A C32A C31A 116.7(16) . . ?
C32A C33A C34A 109(2) . . ?
O5A C35A C36A 114.8(13) . . ?
C37A C36A C35A 105(3) . . ?
C36A C37A C38A 100(3) . . ?
O6A C39A C40A 108.2(10) . . ?
C39A C40A C41A 113.3(10) . . ?
C42A C41A C40A 111.7(11) . . ?
C8A O1A C19A 117.6(8) . . ?
C9A O2A C23A 119.3(8) . . ?
C12A O3A C27A 115.0(8) . . ?
C13A O4A C31A 118.3(9) . . ?
C16A O5A C35A 115.0(9) . . ?
C17A O6A C39A 118.6(9) . . ?
C7A S1A C18A 88.7(5) . . ?
C11A S2A C10A 89.5(5) . . ?
C15A S3A C14A 90.3(5) . . ?
C7A Se1A C18A 88.7(5) . . ?
C11A Se2A C10A 89.5(5) . . ?
C15A Se3A C14A 90.3(5) . . ?
C6B C1B C18B 124.9(10) . . ?
C6B C1B C2B 118.9(11) . . ?
C18B C1B C2B 115.3(11) . . ?
C7B C2B C3B 119.9(10) . . ?
C7B C2B C1B 117.5(10) . . ?
C3B C2B C1B 121.0(11) . . ?
C2B C3B C10B 124.7(11) . . ?
C2B C3B C4B 119.8(10) . . ?
C10B C3B C4B 114.3(10) . . ?
C5B C4B C11B 122.5(11) . . ?
C5B C4B C3B 119.1(10) . . ?
C11B C4B C3B 116.8(11) . . ?
C6B C5B C4B 119.9(11) . . ?
C6B C5B C14B 117.2(10) . . ?
C4B C5B C14B 121.4(11) . . ?
C15B C6B C1B 121.1(11) . . ?
C15B C6B C5B 116.1(11) . . ?
C1B C6B C5B 121.3(10) . . ?
C2B C7B C8B 119.5(10) . . ?
C2B C7B Se1B 109.1(8) . . ?
C8B C7B Se1B 131.3(8) . . ?
C2B C7B S1B 109.1(8) . . ?
C8B C7B S1B 131.3(8) . . ?
O1B C8B C9B 120.7(10) . . ?
O1B C8B C7B 119.1(10) . . ?
C9B C8B C7B 119.7(11) . . ?
O2B C9B C8B 115.3(10) . . ?
O2B C9B C10B 124.1(10) . . ?
C8B C9B C10B 120.5(10) . . ?
C3B C10B C9B 115.6(10) . . ?
C3B C10B Se2B 109.8(8) . . ?
C9B C10B Se2B 133.9(8) . . ?
C3B C10B S2B 109.8(8) . . ?
C9B C10B S2B 133.9(8) . . ?
C12B C11B C4B 116.4(11) . . ?
C12B C11B Se2B 134.0(9) . . ?
C4B C11B Se2B 109.4(9) . . ?
C12B C11B S2B 134.0(9) . . ?
C4B C11B S2B 109.4(9) . . ?
C11B C12B O3B 119.1(10) . . ?
C11B C12B C13B 121.2(11) . . ?
O3B C12B C13B 119.3(10) . . ?
C14B C13B O4B 124.6(10) . . ?
C14B C13B C12B 121.9(11) . . ?
O4B C13B C12B 113.3(10) . . ?
C13B C14B C5B 116.3(10) . . ?
C13B C14B Se3B 136.1(9) . . ?
C5B C14B Se3B 107.2(8) . . ?
C13B C14B S3B 136.1(9) . . ?
C5B C14B S3B 107.2(8) . . ?
C6B C15B C16B 117.3(10) . . ?
C6B C15B Se3B 110.3(9) . . ?
C16B C15B Se3B 132.0(8) . . ?
C6B C15B S3B 110.3(9) . . ?
C16B C15B S3B 132.0(8) . . ?
O5B C16B C17B 120.6(10) . . ?
O5B C16B C15B 118.7(10) . . ?
C17B C16B C15B 120.5(9) . . ?
O6B C17B C16B 114.3(10) . . ?
O6B C17B C18B 123.1(10) . . ?
C16B C17B C18B 122.3(10) . . ?
C1B C18B C17B 113.8(10) . . ?
C1B C18B Se1B 108.7(8) . . ?
C17B C18B Se1B 136.9(8) . . ?
C1B C18B S1B 108.7(8) . . ?
C17B C18B S1B 136.9(8) . . ?
C20B C19B O1B 111.6(10) . . ?
C21B C20B C19B 137.6(16) . . ?
C20B C21B C22B 133.6(17) . . ?
O2B C23B C24B 107.6(9) . . ?
C23B C24B C25B 114.3(11) . . ?
C26B C25B C24B 110.8(13) . . ?
O3B C27B C28B 111.0(10) . . ?
C29B C28B C27B 118.9(16) . . ?
C28B C29B C30B 109.5(17) . . ?
O4B C31B C32B 107.3(10) . . ?
C33B C32B C31B 115.5(13) . . ?
C32B C33B C34B 112.3(18) . . ?
O5B C35B C36B 110.7(10) . . ?
C37B C36B C35B 111.6(11) . . ?
C38B C37B C36B 109.6(12) . . ?
O6B C39B C40B 106.5(9) . . ?
C39B C40B C41B 115.8(10) . . ?
C42B C41B C40B 113.8(12) . . ?
C8B O1B C19B 114.5(8) . . ?
C9B O2B C23B 117.4(8) . . ?
C12B O3B C27B 116.0(8) . . ?
C13B O4B C31B 118.0(9) . . ?
C16B O5B C35B 118.6(8) . . ?
C17B O6B C39B 116.7(8) . . ?
C7B S1B C18B 89.1(5) . . ?
C11B S2B C10B 89.3(5) . . ?
C15B S3B C14B 88.9(5) . . ?
C7B Se1B C18B 89.1(5) . . ?
C11B Se2B C10B 89.3(5) . . ?
C15B Se3B C14B 88.9(5) . . ?
C18C C1C C6C 122.5(10) . . ?
C18C C1C C2C 114.4(10) . . ?
C6C C1C C2C 121.3(10) . . ?
C7C C2C C3C 122.0(10) . . ?
C7C C2C C1C 117.7(10) . . ?
C3C C2C C1C 118.5(10) . . ?
C2C C3C C4C 120.7(10) . . ?
C2C C3C C10C 123.2(11) . . ?
C4C C3C C10C 114.8(10) . . ?
C5C C4C C11C 121.8(10) . . ?
C5C C4C C3C 120.4(10) . . ?
C11C C4C C3C 116.4(10) . . ?
C14C C5C C4C 122.8(11) . . ?
C14C C5C C6C 116.4(10) . . ?
C4C C5C C6C 119.1(10) . . ?
C15C C6C C1C 122.9(10) . . ?
C15C C6C C5C 115.8(10) . . ?
C1C C6C C5C 120.0(10) . . ?
C2C C7C C8C 115.1(10) . . ?
C2C C7C Se1C 109.5(8) . . ?
C8C C7C Se1C 135.3(9) . . ?
C2C C7C S1C 109.5(8) . . ?
C8C C7C S1C 135.3(9) . . ?
O1C C8C C9C 117.7(11) . . ?
O1C C8C C7C 117.4(11) . . ?
C9C C8C C7C 124.4(10) . . ?
O2C C9C C8C 113.6(10) . . ?
O2C C9C C10C 126.9(9) . . ?
C8C C9C C10C 119.4(10) . . ?
C3C C10C C9C 115.5(9) . . ?
C3C C10C Se2C 109.3(8) . . ?
C9C C10C Se2C 134.7(8) . . ?
C3C C10C S2C 109.3(8) . . ?
C9C C10C S2C 134.7(8) . . ?
C4C C11C C12C 115.9(10) . . ?
C4C C11C Se2C 109.3(8) . . ?
C12C C11C Se2C 134.4(8) . . ?
C4C C11C S2C 109.3(8) . . ?
C12C C11C S2C 134.4(8) . . ?
O3C C12C C13C 120.7(10) . . ?
O3C C12C C11C 117.2(10) . . ?
C13C C12C C11C 122.0(10) . . ?
O4C C13C C12C 114.7(10) . . ?
O4C C13C C14C 124.4(10) . . ?
C12C C13C C14C 120.8(10) . . ?
C5C C14C C13C 116.7(10) . . ?
C5C C14C Se3C 108.1(8) . . ?
C13C C14C Se3C 134.4(8) . . ?
C5C C14C S3C 108.1(8) . . ?
C13C C14C S3C 134.4(8) . . ?
C6C C15C C16C 116.7(10) . . ?
C6C C15C Se3C 110.2(8) . . ?
C16C C15C Se3C 132.8(9) . . ?
C6C C15C S3C 110.2(8) . . ?
C16C C15C S3C 132.8(9) . . ?
C17C C16C O5C 117.5(9) . . ?
C17C C16C C15C 121.5(10) . . ?
O5C C16C C15C 120.8(10) . . ?
O6C C17C C16C 116.7(10) . . ?
O6C C17C C18C 122.8(11) . . ?
C16C C17C C18C 120.2(10) . . ?
C1C C18C C17C 115.8(10) . . ?
C1C C18C Se1C 108.7(8) . . ?
C17C C18C Se1C 135.2(8) . . ?
C1C C18C S1C 108.7(8) . . ?
C17C C18C S1C 135.2(8) . . ?
O1C C19C C20C 108.4(11) . . ?
C21C C20C C19C 112.1(19) . . ?
C22C C21C C20C 102(3) . . ?
O2C C23C C24C 107.5(9) . . ?
C25C C24C C23C 116.0(9) . . ?
C26C C25C C24C 114.6(15) . . ?
O3C C27C C28C 106.4(10) . . ?
C27C C28C C29C 99.2(15) . . ?
C30C C29C C28C 98(2) . . ?
O4C C31C C32C 108.8(10) . . ?
C33C C32C C31C 114.1(12) . . ?
C34C C33C C32C 136(3) . . ?
O5C C35C C36C 112.7(12) . . ?
C35C C36C C37C 109.8(16) . . ?
C38C C37C C36C 111.3(19) . . ?
O6C C39C C40C 108.2(8) . . ?
C41C C40C C39C 114.3(9) . . ?
C42C C41C C40C 116.1(10) . . ?
C8C O1C C19C 114.4(8) . . ?
C9C O2C C23C 117.2(8) . . ?
C12C O3C C27C 115.7(9) . . ?
C13C O4C C31C 118.2(8) . . ?
C16C O5C C35C 114.7(8) . . ?
C17C O6C C39C 118.9(8) . . ?
C7C S1C C18C 89.1(5) . . ?
C11C S2C C10C 89.7(5) . . ?
C15C S3C C14C 89.2(5) . . ?
C7C Se1C C18C 89.1(5) . . ?
C11C Se2C C10C 89.7(5) . . ?
C15C Se3C C14C 89.2(5) . . ?
C6D C1D C2D 120.7(11) . . ?
C6D C1D C18D 123.0(9) . . ?
C2D C1D C18D 115.5(9) . . ?
C7D C2D C1D 116.9(10) . . ?
C7D C2D C3D 119.5(10) . . ?
C1D C2D C3D 121.8(10) . . ?
C10D C3D C2D 126.2(11) . . ?
C10D C3D C4D 113.6(10) . . ?
C2D C3D C4D 118.9(11) . . ?
C11D C4D C5D 121.5(10) . . ?
C11D C4D C3D 117.3(11) . . ?
C5D C4D C3D 118.8(11) . . ?
C14D C5D C4D 122.2(10) . . ?
C14D C5D C6D 116.1(10) . . ?
C4D C5D C6D 121.0(10) . . ?
C15D C6D C1D 124.3(10) . . ?
C15D C6D C5D 114.9(10) . . ?
C1D C6D C5D 118.7(10) . . ?
C2D C7D C8D 118.0(10) . . ?
C2D C7D Se1D 109.1(8) . . ?
C8D C7D Se1D 132.6(8) . . ?
C2D C7D S1D 109.1(8) . . ?
C8D C7D S1D 132.6(8) . . ?
O1D C8D C9D 122.5(10) . . ?
O1D C8D C7D 116.5(10) . . ?
C9D C8D C7D 120.9(10) . . ?
O2D C9D C8D 113.8(10) . . ?
O2D C9D C10D 125.6(11) . . ?
C8D C9D C10D 120.3(10) . . ?
C3D C10D C9D 114.8(10) . . ?
C3D C10D Se2D 110.9(8) . . ?
C9D C10D Se2D 133.8(9) . . ?
C3D C10D S2D 110.9(8) . . ?
C9D C10D S2D 133.8(9) . . ?
C4D C11D C12D 118.4(11) . . ?
C4D C11D Se2D 109.0(8) . . ?
C12D C11D Se2D 132.5(10) . . ?
C4D C11D S2D 109.0(8) . . ?
C12D C11D S2D 132.5(10) . . ?
O3D C12D C11D 118.7(11) . . ?
O3D C12D C13D 121.0(10) . . ?
C11D C12D C13D 119.7(11) . . ?
O4D C13D C14D 124.6(11) . . ?
O4D C13D C12D 114.0(11) . . ?
C14D C13D C12D 121.3(10) . . ?
C5D C14D C13D 116.5(10) . . ?
C5D C14D Se3D 107.7(8) . . ?
C13D C14D Se3D 135.0(9) . . ?
C5D C14D S3D 107.7(8) . . ?
C13D C14D S3D 135.0(9) . . ?
C6D C15D C16D 114.5(9) . . ?
C6D C15D Se3D 111.0(8) . . ?
C16D C15D Se3D 134.3(8) . . ?
C6D C15D S3D 111.0(8) . . ?
C16D C15D S3D 134.3(8) . . ?
O5D C16D C17D 121.5(10) . . ?
O5D C16D C15D 117.2(9) . . ?
C17D C16D C15D 121.1(10) . . ?
C16D C17D O6D 114.0(9) . . ?
C16D C17D C18D 123.5(10) . . ?
O6D C17D C18D 122.5(9) . . ?
C1D C18D C17D 113.3(9) . . ?
C1D C18D Se1D 109.3(7) . . ?
C17D C18D Se1D 136.6(8) . . ?
C1D C18D S1D 109.3(7) . . ?
C17D C18D S1D 136.6(8) . . ?
O1D C19D C20D 107.2(8) . . ?
C21D C20D C19D 118.0(11) . . ?
C20D C21D C22D 111.3(12) . . ?
O2D C23D C24D 108.4(9) . . ?
C23D C24D C25D 113.9(10) . . ?
C26D C25D C24D 114.2(13) . . ?
O3D C27D C28D 109.7(12) . . ?
C29D C28D C27D 115(3) . . ?
C30D C29D C28D 147(4) . . ?
O4D C31D C32D 108.7(11) . . ?
C31D C32D C33D 111.8(14) . . ?
C34D C33D C32D 124(3) . . ?
O5D C35D C36D 108.4(10) . . ?
C37D C36D C35D 115.7(13) . . ?
C36D C37D C38D 111.8(15) . . ?
O6D C39D C40D 109.3(9) . . ?
C39D C40D C41D 114.9(8) . . ?
C42D C41D C40D 112.0(10) . . ?
C8D O1D C19D 115.3(7) . . ?
C9D O2D C23D 117.7(9) . . ?
C12D O3D C27D 114.1(9) . . ?
C13D O4D C31D 118.6(9) . . ?
C16D O5D C35D 116.4(8) . . ?
C17D O6D C39D 119.7(8) . . ?
C18D S1D C7D 88.8(4) . . ?
C10D S2D C11D 88.6(5) . . ?
C15D S3D C14D 90.0(5) . . ?
C18D Se1D C7D 88.8(4) . . ?
C10D Se2D C11D 88.6(5) . . ?
C15D Se3D C14D 90.0(5) . . ?

_refine_diff_density_max         1.033
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.109



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2S1Se_Ester
_database_code_depnum_ccdc_archive 'CCDC 1867772'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2S1Se_Ester
_chemical_name_common            2S1Se_Ester
_chemical_melting_point          340
_chemical_formula_moiety         'C42 H54 O8 S2 Se'
_chemical_formula_sum            'C42 H54 O8 S2 Se'
_chemical_formula_weight         829.93

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4194(2)
_cell_length_b                   8.20520(10)
_cell_length_c                   28.3968(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.1660(10)
_cell_angle_gamma                90
_cell_volume                     4058.73(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(1)
_cell_measurement_reflns_used    6189
_cell_measurement_theta_min      5.0680
_cell_measurement_theta_max      69.8660

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.630
_shelx_estimated_absorpt_T_min   0.64106
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            15396
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         5.078
_diffrn_reflns_theta_max         69.788
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7448
_reflns_number_gt                6140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          
;
The butoxy groups in the compounds show the strong vibrational disorder,
which cannot be suppressed even under the low temperature. In the structure
refinement, the C-C bond lengths on the butoxy chain is fixed to be 1.50 angstrom by the DFIX restraints, and the postions of the carbon atoms on the 
butoxy chain are not splitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7448
_refine_ls_number_parameters     513
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1451
_refine_ls_wR_factor_ref         0.4404
_refine_ls_wR_factor_gt          0.4154
_refine_ls_goodness_of_fit_ref   1.954
_refine_ls_restrained_S_all      1.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09875(7) 0.69423(17) 0.02259(5) 0.0193(4) Uani 1 1 d . . . . .
S2 S -0.20956(8) 1.02226(17) 0.09848(5) 0.0203(4) Uani 1 1 d . . . . .
Se1 Se -0.17392(6) 0.74494(15) -0.12819(4) 0.0615(5) Uani 1 1 d . . . . .
O1 O -0.0169(3) 0.5598(7) -0.15078(19) 0.0393(12) Uani 1 1 d . . . . .
O2 O 0.1019(3) 0.5238(7) -0.0906(2) 0.0459(14) Uani 1 1 d . . . . .
O3 O 0.0733(4) 0.8593(7) 0.1367(2) 0.0463(14) Uani 1 1 d . . . . .
O4 O -0.0601(4) 0.9812(7) 0.16315(19) 0.0436(14) Uani 1 1 d . . . . .
O5 O -0.3503(3) 0.8758(8) -0.0009(2) 0.0453(14) Uani 1 1 d . . . . .
O6 O -0.3313(3) 0.9052(9) -0.1167(2) 0.0537(16) Uani 1 1 d . . . . .
O7 O -0.3582(3) 1.0593(8) 0.0581(2) 0.0443(14) Uani 1 1 d . . . . .
O8 O -0.2848(3) 1.0899(7) -0.06492(19) 0.0403(13) Uani 1 1 d . . . . .
C1 C -0.1677(4) 0.8503(9) -0.0369(2) 0.0295(14) Uani 1 1 d . . . . .
C2 C -0.0965(4) 0.7687(9) -0.0486(3) 0.0307(15) Uani 1 1 d . . . . .
C3 C -0.0343(4) 0.7565(8) -0.0181(3) 0.0312(15) Uani 1 1 d . . . . .
C4 C -0.0403(4) 0.8262(9) 0.0269(3) 0.0329(15) Uani 1 1 d . . . . .
C5 C -0.1075(4) 0.8974(9) 0.0404(3) 0.0322(15) Uani 1 1 d . . . . .
C6 C -0.1763(4) 0.9088(9) 0.0115(3) 0.0316(15) Uani 1 1 d . . . . .
C7 C -0.0874(4) 0.7059(9) -0.0934(3) 0.0313(15) Uani 1 1 d . . . . .
C8 C -0.0204(4) 0.6280(9) -0.1069(3) 0.0332(15) Uani 1 1 d . . . . .
C9 C 0.0417(4) 0.6100(9) -0.0736(3) 0.0345(16) Uani 1 1 d . . . . .
C10 C 0.0340(4) 0.6823(9) -0.0290(3) 0.0348(16) Uani 1 1 d . . . . .
C11 C 0.0232(4) 0.8018(9) 0.0559(3) 0.0335(15) Uani 1 1 d . . . . .
C12 C 0.0164(4) 0.8607(9) 0.1038(3) 0.0358(16) Uani 1 1 d . . . . .
C13 C -0.0516(5) 0.9294(9) 0.1183(3) 0.0374(17) Uani 1 1 d . . . . .
C14 C -0.1153(4) 0.9505(8) 0.0866(3) 0.0341(15) Uani 1 1 d . . . . .
C15 C -0.2359(4) 0.9656(8) 0.0382(2) 0.0319(15) Uani 1 1 d . . . . .
C16 C -0.2138(4) 0.8534(10) -0.0767(2) 0.0322(15) Uani 1 1 d . . . . .
C17 C -0.3183(4) 0.9611(10) 0.0279(3) 0.0373(17) Uani 1 1 d . . . . .
C18 C -0.2840(4) 0.9476(10) -0.0878(3) 0.0359(16) Uani 1 1 d . . . . .
C19 C 0.0459(5) 0.6180(11) -0.1812(3) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.089373 0.544523 -0.179320 0.055 Uiso 1 1 calc R U . . .
H19B H 0.062426 0.725667 -0.171370 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0147(5) 0.6234(12) -0.2310(3) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.056472 0.649391 -0.252201 0.062 Uiso 1 1 calc R U . . .
H20B H -0.003968 0.515705 -0.239264 0.062 Uiso 1 1 calc R U . . .
C21 C -0.0488(6) 0.7436(15) -0.2388(4) 0.067(3) Uani 1 1 d . . . . .
H21A H -0.032182 0.849816 -0.227754 0.080 Uiso 1 1 calc R U . . .
H21B H -0.092882 0.711320 -0.220271 0.080 Uiso 1 1 calc R U . . .
C22 C -0.0735(9) 0.758(2) -0.2917(5) 0.092(4) Uani 1 1 d . . . . .
H22A H -0.041324 0.835787 -0.307292 0.138 Uiso 1 1 calc R U . . .
H22B H -0.126012 0.792873 -0.293473 0.138 Uiso 1 1 calc R U . . .
H22C H -0.068360 0.653569 -0.306667 0.138 Uiso 1 1 calc R U . . .
C23 C 0.1738(4) 0.5261(10) -0.0653(3) 0.0399(17) Uani 1 1 d . . . . .
H23A H 0.170581 0.458921 -0.037249 0.048 Uiso 1 1 calc R U . . .
H23B H 0.186770 0.636418 -0.055938 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2333(5) 0.4597(11) -0.0984(4) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.218914 0.349581 -0.107103 0.062 Uiso 1 1 calc R U . . .
H24B H 0.233137 0.525154 -0.126801 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3127(5) 0.4568(13) -0.0788(4) 0.055(2) Uani 1 1 d . . . . .
H25A H 0.313224 0.394389 -0.049806 0.067 Uiso 1 1 calc R U . . .
H25B H 0.328704 0.567202 -0.071472 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3703(6) 0.3800(16) -0.1143(5) 0.076(3) Uani 1 1 d . . . . .
H26A H 0.357830 0.267218 -0.119020 0.114 Uiso 1 1 calc R U . . .
H26B H 0.421548 0.388789 -0.101995 0.114 Uiso 1 1 calc R U . . .
H26C H 0.367159 0.436694 -0.143841 0.114 Uiso 1 1 calc R U . . .
C27 C 0.1376(5) 0.7560(12) 0.1305(3) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.164295 0.784025 0.101684 0.053 Uiso 1 1 calc R U . . .
H27B H 0.121090 0.643338 0.128381 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1911(6) 0.7787(15) 0.1731(3) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.237289 0.714860 0.168255 0.074 Uiso 1 1 calc R U . . .
H28B H 0.206085 0.892418 0.175055 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1555(6) 0.7296(17) 0.2182(4) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.139937 0.616277 0.216311 0.083 Uiso 1 1 calc R U . . .
H29B H 0.109880 0.794830 0.223545 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2108(8) 0.7516(19) 0.2591(4) 0.081(4) Uani 1 1 d . . . . .
H30A H 0.262573 0.749759 0.247618 0.121 Uiso 1 1 calc R U . . .
H30B H 0.203745 0.664869 0.281333 0.121 Uiso 1 1 calc R U . . .
H30C H 0.201037 0.854233 0.274183 0.121 Uiso 1 1 calc R U . . .
C31 C -0.0588(8) 0.8511(13) 0.1979(3) 0.065(3) Uani 1 1 d . . . . .
H31A H -0.034254 0.755123 0.184942 0.079 Uiso 1 1 calc R U . . .
H31B H -0.030125 0.885360 0.225539 0.079 Uiso 1 1 calc R U . . .
C32 C -0.1374(8) 0.8138(16) 0.2108(5) 0.078(3) Uani 1 1 d . . . . .
H32A H -0.136912 0.724048 0.233014 0.094 Uiso 1 1 calc R U . . .
H32B H -0.164544 0.777366 0.182850 0.094 Uiso 1 1 calc R U . . .
C33 C -0.1843(9) 0.963(2) 0.2337(5) 0.100(5) Uani 1 1 d . . . . .
H33A H -0.156073 1.005385 0.260464 0.120 Uiso 1 1 calc R U . . .
H33B H -0.189612 1.049548 0.210702 0.120 Uiso 1 1 calc R U . . .
C34 C -0.2657(11) 0.906(3) 0.2500(9) 0.142(8) Uani 1 1 d . . . . .
H34A H -0.300293 0.907438 0.223631 0.214 Uiso 1 1 calc R U . . .
H34B H -0.284282 0.979003 0.273895 0.214 Uiso 1 1 calc R U . . .
H34C H -0.262529 0.797855 0.262537 0.214 Uiso 1 1 calc R U . . .
C35 C -0.4403(5) 1.0542(12) 0.0542(3) 0.049(2) Uani 1 1 d . . . . .
H35A H -0.458610 0.944314 0.059808 0.058 Uiso 1 1 calc R U . . .
H35B H -0.456065 1.086654 0.022736 0.058 Uiso 1 1 calc R U . . .
C36 C -0.4740(5) 1.1696(12) 0.0902(3) 0.050(2) Uani 1 1 d . . . . .
H36A H -0.452981 1.277560 0.085063 0.060 Uiso 1 1 calc R U . . .
H36B H -0.529064 1.175828 0.085365 0.060 Uiso 1 1 calc R U . . .
C37 C -0.4586(7) 1.1201(18) 0.1403(4) 0.073(3) Uani 1 1 d . . . . .
H37A H -0.403565 1.119524 0.145730 0.088 Uiso 1 1 calc R U . . .
H37B H -0.477358 1.010123 0.145137 0.088 Uiso 1 1 calc R U . . .
C38 C -0.4963(7) 1.2330(18) 0.1755(4) 0.076(3) Uani 1 1 d . . . . .
H38A H -0.490838 1.343805 0.165147 0.114 Uiso 1 1 calc R U . . .
H38B H -0.472138 1.220257 0.205698 0.114 Uiso 1 1 calc R U . . .
H38C H -0.549818 1.206599 0.177965 0.114 Uiso 1 1 calc R U . . .
C39 C -0.3565(8) 1.1883(16) -0.0710(4) 0.082(4) Uani 1 1 d . U . . .
H39A H -0.396776 1.153460 -0.049819 0.098 Uiso 1 1 calc R U . A 1
H39B H -0.375191 1.185295 -0.103239 0.098 Uiso 1 1 calc R U . A 1
C40 C -0.3218(12) 1.373(4) -0.0566(9) 0.035(6) Uani 0.400(18) 1 d . . P B 1
C41 C -0.3900(11) 1.491(2) -0.0587(8) 0.039(5) Uani 0.400(18) 1 d . . P B 1
H41A H -0.370856 1.599970 -0.052149 0.047 Uiso 0.400(18) 1 calc R U P B 1
H41B H -0.409573 1.491678 -0.090706 0.047 Uiso 0.400(18) 1 calc R U P B 1
C42 C -0.4561(12) 1.459(3) -0.0263(8) 0.047(6) Uani 0.400(18) 1 d . . P B 1
H42A H -0.476022 1.352119 -0.032119 0.070 Uiso 0.400(18) 1 calc R U P B 1
H42B H -0.495603 1.538596 -0.031803 0.070 Uiso 0.400(18) 1 calc R U P B 1
H42C H -0.438848 1.466733 0.005775 0.070 Uiso 0.400(18) 1 calc R U P B 1
C43 C -0.355(2) 1.329(3) -0.0430(9) 0.106(12) Uani 0.600(18) 1 d . . P B 2
H43A H -0.407784 1.367365 -0.039109 0.127 Uiso 0.600(18) 1 calc R U P B 2
H43B H -0.335975 1.300702 -0.012013 0.127 Uiso 0.600(18) 1 calc R U P B 2
C44 C -0.3123(17) 1.454(4) -0.0605(11) 0.098(10) Uani 0.600(18) 1 d . . P B 2
H44A H -0.262051 1.414217 -0.069798 0.117 Uiso 0.600(18) 1 calc R U P B 2
H44B H -0.305638 1.538228 -0.036995 0.117 Uiso 0.600(18) 1 calc R U P B 2
C45 C -0.3584(16) 1.523(3) -0.1056(9) 0.094(8) Uani 0.600(18) 1 d . . P B 2
H45A H -0.378033 1.434165 -0.123884 0.141 Uiso 0.600(18) 1 calc R U P B 2
H45B H -0.324382 1.587534 -0.124612 0.141 Uiso 0.600(18) 1 calc R U P B 2
H45C H -0.400311 1.590146 -0.095120 0.141 Uiso 0.600(18) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1 C11 1.848(8) . ?
S1 C10 1.849(8) . ?
S2 C14 1.778(8) . ?
S2 C15 1.830(7) . ?
Se1 C7 1.828(7) . ?
Se1 C16 1.848(7) . ?
O1 C8 1.367(9) . ?
O1 C19 1.475(9) . ?
O2 C9 1.355(9) . ?
O2 C23 1.443(9) . ?
O3 C12 1.361(9) . ?
O3 C27 1.416(10) . ?
O4 C13 1.350(9) . ?
O4 C31 1.455(11) . ?
O5 C17 1.210(9) . ?
O6 C18 1.211(10) . ?
O7 C17 1.367(9) . ?
O7 C35 1.436(10) . ?
O8 C18 1.336(10) . ?
O8 C39 1.497(11) . ?
C1 C16 1.386(10) . ?
C1 C2 1.449(10) . ?
C1 C6 1.464(10) . ?
C2 C7 1.382(10) . ?
C2 C3 1.390(10) . ?
C3 C10 1.373(11) . ?
C3 C4 1.402(11) . ?
C4 C5 1.365(11) . ?
C4 C11 1.392(11) . ?
C5 C14 1.388(11) . ?
C5 C6 1.453(10) . ?
C6 C15 1.370(10) . ?
C7 C8 1.385(10) . ?
C8 C9 1.443(11) . ?
C9 C10 1.405(11) . ?
C11 C12 1.449(11) . ?
C12 C13 1.375(12) . ?
C13 C14 1.438(11) . ?
C15 C17 1.465(11) . ?
C16 C18 1.479(10) . ?
C19 C20 1.515(13) . ?
C20 C21 1.497(15) . ?
C21 C22 1.56(2) . ?
C23 C24 1.502(12) . ?
C24 C25 1.489(12) . ?
C25 C26 1.558(14) . ?
C27 C28 1.536(12) . ?
C28 C29 1.481(15) . ?
C29 C30 1.518(15) . ?
C31 C32 1.450(18) . ?
C32 C33 1.61(2) . ?
C33 C34 1.56(2) . ?
C35 C36 1.513(12) . ?
C36 C37 1.502(14) . ?
C37 C38 1.515(16) . ?
C39 C43 1.40(3) . ?
C39 C40 1.68(3) . ?
C40 C41 1.54(3) . ?
C41 C42 1.50(3) . ?
C43 C44 1.36(4) . ?
C44 C45 1.62(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
C11 S1 C10 89.8(3) . . ?
C14 S2 C15 88.2(3) . . ?
C7 Se1 C16 88.2(3) . . ?
C8 O1 C19 115.8(6) . . ?
C9 O2 C23 119.1(6) . . ?
C12 O3 C27 119.7(6) . . ?
C13 O4 C31 114.1(7) . . ?
C17 O7 C35 116.2(6) . . ?
C18 O8 C39 115.1(7) . . ?
C16 C1 C2 108.4(6) . . ?
C16 C1 C6 134.5(6) . . ?
C2 C1 C6 117.1(6) . . ?
C7 C2 C3 117.1(7) . . ?
C7 C2 C1 118.9(7) . . ?
C3 C2 C1 123.8(7) . . ?
C10 C3 C2 124.4(7) . . ?
C10 C3 C4 117.0(7) . . ?
C2 C3 C4 118.6(7) . . ?
C5 C4 C11 125.1(7) . . ?
C5 C4 C3 119.8(7) . . ?
C11 C4 C3 114.8(7) . . ?
C4 C5 C14 119.1(7) . . ?
C4 C5 C6 125.0(7) . . ?
C14 C5 C6 115.5(7) . . ?
C15 C6 C5 109.5(7) . . ?
C15 C6 C1 135.3(7) . . ?
C5 C6 C1 115.1(6) . . ?
C2 C7 C8 121.8(7) . . ?
C2 C7 Se1 109.6(5) . . ?
C8 C7 Se1 128.6(6) . . ?
O1 C8 C7 118.8(7) . . ?
O1 C8 C9 121.4(6) . . ?
C7 C8 C9 119.7(7) . . ?
O2 C9 C10 128.2(7) . . ?
O2 C9 C8 113.5(7) . . ?
C10 C9 C8 118.4(6) . . ?
C3 C10 C9 118.4(7) . . ?
C3 C10 S1 108.9(6) . . ?
C9 C10 S1 132.6(6) . . ?
C4 C11 C12 116.2(7) . . ?
C4 C11 S1 109.4(5) . . ?
C12 C11 S1 134.5(6) . . ?
O3 C12 C13 115.1(7) . . ?
O3 C12 C11 125.4(7) . . ?
C13 C12 C11 119.4(7) . . ?
O4 C13 C12 120.6(7) . . ?
O4 C13 C14 117.8(7) . . ?
C12 C13 C14 121.7(7) . . ?
C5 C14 C13 118.5(7) . . ?
C5 C14 S2 112.1(6) . . ?
C13 C14 S2 129.2(6) . . ?
C6 C15 C17 128.6(7) . . ?
C6 C15 S2 114.6(6) . . ?
C17 C15 S2 115.9(5) . . ?
C1 C16 C18 131.3(7) . . ?
C1 C16 Se1 114.7(5) . . ?
C18 C16 Se1 113.3(5) . . ?
O5 C17 O7 122.1(7) . . ?
O5 C17 C15 126.8(7) . . ?
O7 C17 C15 111.0(6) . . ?
O6 C18 O8 124.9(7) . . ?
O6 C18 C16 123.6(7) . . ?
O8 C18 C16 111.3(6) . . ?
O1 C19 C20 107.0(7) . . ?
C21 C20 C19 114.9(8) . . ?
C20 C21 C22 113.1(10) . . ?
O2 C23 C24 106.5(7) . . ?
C25 C24 C23 114.5(8) . . ?
C24 C25 C26 111.4(9) . . ?
O3 C27 C28 107.9(8) . . ?
C29 C28 C27 113.1(9) . . ?
C28 C29 C30 111.3(9) . . ?
C32 C31 O4 108.3(10) . . ?
C31 C32 C33 115.0(11) . . ?
C34 C33 C32 110.9(14) . . ?
O7 C35 C36 108.5(7) . . ?
C37 C36 C35 113.7(9) . . ?
C36 C37 C38 112.5(11) . . ?
C43 C39 O8 111.7(16) . . ?
O8 C39 C40 99.1(11) . . ?
C41 C40 C39 106.4(14) . . ?
C42 C41 C40 117.4(18) . . ?
C44 C43 C39 114(2) . . ?
C43 C44 C45 106(2) . . ?

_refine_diff_density_max         5.027
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.244



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Te1Se
_database_code_depnum_ccdc_archive 'CCDC 1867771'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2Te1Se
_chemical_name_common            2Te1se
_chemical_melting_point          343
_chemical_formula_moiety         'C42 H54 O6 Se Te2'
_chemical_formula_sum            'C42 H54 O6 Se Te2'
_chemical_formula_weight         989.01

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1441(8)
_cell_length_b                   16.8305(9)
_cell_length_c                   20.8669(13)
_cell_angle_alpha                98.844(5)
_cell_angle_beta                 91.448(5)
_cell_angle_gamma                102.981(5)
_cell_volume                     4098.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    5803
_cell_measurement_theta_min      3.5450
_cell_measurement_theta_max      28.4370

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.356
_shelx_estimated_absorpt_T_min   0.40417
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            30670
_diffrn_reflns_av_unetI/netI     0.1893
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         28.633
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18324
_reflns_number_gt                8207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          
;
The butoxy groups in the compounds show the strong vibrational disorder,
which cannot be suppressed even under the low temperature. In the structure
refinement, the C-C bond lengths on the butoxy chain is fixed to be 1.50 angstrom by the DFIX restraints, and the postions of the carbon atoms on the 
butoxy chain are not splitted. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1252P)²+56.8918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18324
_refine_ls_number_parameters     926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1224
_refine_ls_wR_factor_ref         0.3567
_refine_ls_wR_factor_gt          0.2831
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 1.0958(12) 0.4399(9) 0.1842(7) 0.029(3) Uani 1 1 d . . . . .
C2A C 1.0636(12) 0.5141(9) 0.1747(7) 0.029(3) Uani 1 1 d . . . . .
C3A C 1.1187(14) 0.5872(9) 0.2141(7) 0.034(4) Uani 1 1 d . . . . .
C4A C 1.2096(12) 0.5897(9) 0.2616(6) 0.027(3) Uani 1 1 d . . . . .
C5A C 1.2392(13) 0.5176(9) 0.2680(7) 0.032(3) Uani 1 1 d . . . . .
C6A C 1.1825(13) 0.4415(9) 0.2297(7) 0.032(3) Uani 1 1 d . . . . .
C7A C 0.9739(14) 0.5081(10) 0.1278(6) 0.034(4) Uani 1 1 d . . . . .
C8A C 0.9497(14) 0.5844(9) 0.1199(7) 0.032(3) Uani 1 1 d . . . . .
C9A C 1.0069(13) 0.6604(9) 0.1588(7) 0.031(3) Uani 1 1 d . . . . .
C10A C 1.0906(13) 0.6629(8) 0.2063(7) 0.030(3) Uani 1 1 d . . . . .
C11A C 1.2626(15) 0.6656(9) 0.2976(7) 0.037(4) Uani 1 1 d . . . . .
C12A C 1.3505(13) 0.6653(11) 0.3418(7) 0.039(4) Uani 1 1 d . . . . .
C13A C 1.3806(14) 0.5923(11) 0.3492(7) 0.039(4) Uani 1 1 d . . . . .
C14A C 1.3238(12) 0.5151(8) 0.3113(7) 0.028(3) Uani 1 1 d . . . . .
C15A C 1.2119(14) 0.3687(9) 0.2411(7) 0.036(4) Uani 1 1 d . . . . .
C16A C 1.1536(14) 0.2939(9) 0.2026(8) 0.035(4) Uani 1 1 d . . . . .
C17A C 1.0653(12) 0.2930(10) 0.1556(7) 0.034(3) Uani 1 1 d . . . . .
C18A C 1.0365(12) 0.3651(8) 0.1470(7) 0.028(3) Uani 1 1 d . . . . .
C19A C 0.8326(15) 0.5309(10) 0.0222(8) 0.044(4) Uani 1 1 d . . . . .
H19A H 0.782187 0.484065 0.036031 0.053 Uiso 1 1 calc R U . . .
H19B H 0.896693 0.512712 0.003314 0.053 Uiso 1 1 calc R U . . .
C20A C 0.7702(16) 0.5660(10) -0.0275(7) 0.046(4) Uani 1 1 d . . . . .
H20A H 0.820921 0.614957 -0.038013 0.055 Uiso 1 1 calc R U . . .
H20B H 0.753162 0.525577 -0.067063 0.055 Uiso 1 1 calc R U . . .
C21A C 0.6608(13) 0.5886(12) -0.0064(8) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.674579 0.624559 0.035462 0.055 Uiso 1 1 calc R U . . .
H21B H 0.604981 0.538975 -0.001746 0.055 Uiso 1 1 calc R U . . .
C22A C 0.6154(18) 0.6326(14) -0.0567(10) 0.071(6) Uani 1 1 d . . . . .
H22A H 0.670996 0.681513 -0.061347 0.106 Uiso 1 1 calc R U . . .
H22B H 0.547129 0.647479 -0.042500 0.106 Uiso 1 1 calc R U . . .
H22C H 0.599722 0.596272 -0.097721 0.106 Uiso 1 1 calc R U . . .
C23A C 1.0417(15) 0.7770(11) 0.1045(9) 0.047(5) Uani 1 1 d . . . . .
H23A H 1.049926 0.738440 0.066328 0.057 Uiso 1 1 calc R U . . .
H23B H 1.116574 0.804620 0.123919 0.057 Uiso 1 1 calc R U . . .
C24A C 0.9813(17) 0.8392(11) 0.0858(10) 0.055(5) Uani 1 1 d . . . . .
H24A H 1.031886 0.876449 0.062676 0.066 Uiso 1 1 calc R U . . .
H24B H 0.963442 0.871622 0.125108 0.066 Uiso 1 1 calc R U . . .
C25A C 0.8723(18) 0.8016(10) 0.0435(9) 0.056(5) Uani 1 1 d . . . . .
H25A H 0.888510 0.766624 0.005189 0.067 Uiso 1 1 calc R U . . .
H25B H 0.818856 0.767300 0.067529 0.067 Uiso 1 1 calc R U . . .
C26A C 0.820(2) 0.8678(13) 0.0231(10) 0.073(7) Uani 1 1 d . . . . .
H26A H 0.802517 0.901859 0.061042 0.110 Uiso 1 1 calc R U . . .
H26B H 0.751596 0.842443 -0.003406 0.110 Uiso 1 1 calc R U . . .
H26C H 0.872184 0.901247 -0.001191 0.110 Uiso 1 1 calc R U . . .
C27A C 1.5179(17) 0.7729(11) 0.3713(13) 0.070(7) Uani 1 1 d . . . . .
H27A H 1.530839 0.764177 0.325294 0.084 Uiso 1 1 calc R U . . .
H27B H 1.565589 0.745354 0.393533 0.084 Uiso 1 1 calc R U . . .
C28A C 1.547(2) 0.8661(14) 0.3983(12) 0.080(7) Uani 1 1 d . . . . .
H28A H 1.522050 0.874741 0.442100 0.096 Uiso 1 1 calc R U . . .
H28B H 1.628662 0.886917 0.400558 0.096 Uiso 1 1 calc R U . . .
C29A C 1.493(2) 0.9129(14) 0.3574(12) 0.077(7) Uani 1 1 d . . . . .
H29A H 1.411684 0.893986 0.357921 0.092 Uiso 1 1 calc R U . . .
H29B H 1.513335 0.899625 0.312965 0.092 Uiso 1 1 calc R U . . .
C30A C 1.524(3) 1.0058(16) 0.3771(15) 0.127(13) Uani 1 1 d . . . . .
H30A H 1.506389 1.019986 0.421399 0.190 Uiso 1 1 calc R U . . .
H30B H 1.482049 1.030406 0.349393 0.190 Uiso 1 1 calc R U . . .
H30C H 1.603742 1.026120 0.373189 0.190 Uiso 1 1 calc R U . . .
C31A C 1.5596(18) 0.5644(19) 0.3791(10) 0.093(10) Uani 1 1 d . . . . .
H31A H 1.589389 0.587806 0.341644 0.112 Uiso 1 1 calc R U . . .
H31B H 1.532201 0.505372 0.365023 0.112 Uiso 1 1 calc R U . . .
C32A C 1.650(2) 0.5766(17) 0.4260(12) 0.088(8) Uani 1 1 d . . . . .
H32A H 1.639475 0.525062 0.442953 0.106 Uiso 1 1 calc R U . . .
H32B H 1.717420 0.579952 0.401374 0.106 Uiso 1 1 calc R U . . .
C33A C 1.679(3) 0.634(4) 0.4759(18) 0.32(5) Uani 1 1 d . . . . .
H33A H 1.622432 0.617523 0.506279 0.382 Uiso 1 1 calc R U . . .
H33B H 1.662042 0.681716 0.461368 0.382 Uiso 1 1 calc R U . . .
C34A C 1.776(3) 0.6655(16) 0.5150(12) 0.098(9) Uani 1 1 d . . . . .
H34A H 1.761827 0.656894 0.558685 0.147 Uiso 1 1 calc R U . . .
H34B H 1.800620 0.723634 0.514044 0.147 Uiso 1 1 calc R U . . .
H34C H 1.834332 0.638324 0.499510 0.147 Uiso 1 1 calc R U . . .
C35A C 1.233(2) 0.1795(15) 0.1727(12) 0.082(7) Uani 1 1 d . . . . .
H35A H 1.305364 0.214346 0.166045 0.099 Uiso 1 1 calc R U . . .
H35B H 1.189170 0.162234 0.131259 0.099 Uiso 1 1 calc R U . . .
C36A C 1.250(2) 0.1000(14) 0.2027(16) 0.107(11) Uani 1 1 d . . . . .
H36A H 1.287900 0.068134 0.171543 0.128 Uiso 1 1 calc R U . . .
H36B H 1.300675 0.119608 0.241405 0.128 Uiso 1 1 calc R U . . .
C37A C 1.155(4) 0.0475(17) 0.219(2) 0.17(2) Uani 1 1 d . . . . .
H37A H 1.101545 0.030243 0.181179 0.204 Uiso 1 1 calc R U . . .
H37B H 1.119293 0.077968 0.252557 0.204 Uiso 1 1 calc R U . . .
C38A C 1.174(2) -0.0277(13) 0.2424(15) 0.097(9) Uani 1 1 d . . . . .
H38A H 1.159275 -0.073279 0.207129 0.146 Uiso 1 1 calc R U . . .
H38B H 1.125122 -0.040551 0.276482 0.146 Uiso 1 1 calc R U . . .
H38C H 1.251793 -0.017594 0.258784 0.146 Uiso 1 1 calc R U . . .
C39A C 0.9197(16) 0.1696(10) 0.1477(9) 0.051(5) Uani 1 1 d . . . . .
H39A H 0.871035 0.204702 0.165859 0.061 Uiso 1 1 calc R U . . .
H39B H 0.946927 0.145138 0.182302 0.061 Uiso 1 1 calc R U . . .
C40A C 0.8563(16) 0.1043(10) 0.0960(9) 0.051(5) Uani 1 1 d . . . . .
H40A H 0.799385 0.067098 0.115866 0.061 Uiso 1 1 calc R U . . .
H40B H 0.908193 0.072712 0.076671 0.061 Uiso 1 1 calc R U . . .
C41A C 0.7992(18) 0.1337(13) 0.0432(9) 0.061(5) Uani 1 1 d . . . . .
H41A H 0.856147 0.170208 0.022860 0.073 Uiso 1 1 calc R U . . .
H41B H 0.748008 0.165972 0.062579 0.073 Uiso 1 1 calc R U . . .
C42A C 0.733(2) 0.0663(14) -0.0089(11) 0.081(7) Uani 1 1 d . . . . .
H42A H 0.784556 0.041438 -0.034679 0.122 Uiso 1 1 calc R U . . .
H42B H 0.688252 0.089595 -0.036193 0.122 Uiso 1 1 calc R U . . .
H42C H 0.684213 0.025095 0.010994 0.122 Uiso 1 1 calc R U . . .
O1A O 0.8703(9) 0.5956(7) 0.0763(5) 0.040(3) Uani 1 1 d . . . . .
O2A O 0.9758(10) 0.7326(6) 0.1511(5) 0.040(3) Uani 1 1 d . . . . .
O3A O 1.4001(9) 0.7395(7) 0.3811(5) 0.041(3) Uani 1 1 d . . . . .
O4A O 1.4661(9) 0.5973(7) 0.3974(5) 0.041(3) Uani 1 1 d . . . . .
O5A O 1.1762(11) 0.2209(7) 0.2165(6) 0.050(3) Uani 1 1 d . . . . .
O6A O 1.0158(9) 0.2186(6) 0.1187(5) 0.037(3) Uani 1 1 d . . . . .
Te1A Te 0.91824(10) 0.38634(7) 0.08437(5) 0.0354(3) Uani 0.6667 1 d . . P A 1
Te2A Te 1.19330(10) 0.75851(7) 0.27132(6) 0.0351(3) Uani 0.6667 1 d . . P B 1
Te3A Te 1.34211(12) 0.39799(9) 0.30966(7) 0.0468(4) Uani 0.6667 1 d . . P C 1
Se1A Se 0.91824(10) 0.38634(7) 0.08437(5) 0.0354(3) Uani 0.3333 1 d . . P A 2
Se2A Se 1.19330(10) 0.75851(7) 0.27132(6) 0.0351(3) Uani 0.3333 1 d . . P B 2
Se3A Se 1.34211(12) 0.39799(9) 0.30966(7) 0.0468(4) Uani 0.3333 1 d . . P C 2
C1B C 0.8294(13) 0.5239(9) 0.2805(6) 0.032(3) Uani 1 1 d . . . . .
C2B C 0.7959(13) 0.6005(9) 0.2709(7) 0.031(3) Uani 1 1 d . . . . .
C3B C 0.8474(13) 0.6737(10) 0.3118(7) 0.035(4) Uani 1 1 d . . . . .
C4B C 0.9356(13) 0.6750(9) 0.3602(7) 0.031(3) Uani 1 1 d . . . . .
C5B C 0.9659(13) 0.6024(9) 0.3684(6) 0.030(3) Uani 1 1 d . . . . .
C6B C 0.9159(13) 0.5262(9) 0.3278(7) 0.029(3) Uani 1 1 d . . . . .
C7B C 0.7060(12) 0.5932(9) 0.2250(7) 0.031(3) Uani 1 1 d . . . . .
C8B C 0.6761(13) 0.6695(10) 0.2189(7) 0.033(3) Uani 1 1 d . . . . .
C9B C 0.7295(14) 0.7448(10) 0.2590(9) 0.041(4) Uani 1 1 d . . . . .
C10B C 0.8171(13) 0.7471(9) 0.3040(7) 0.033(3) Uani 1 1 d . . . . .
C11B C 0.9790(13) 0.7503(9) 0.4000(7) 0.034(3) Uani 1 1 d . . . . .
C12B C 1.0637(12) 0.7505(9) 0.4479(8) 0.036(4) Uani 1 1 d . . . . .
C13B C 1.0936(13) 0.6774(10) 0.4554(7) 0.035(4) Uani 1 1 d . . . . .
C14B C 1.0470(12) 0.6020(8) 0.4161(7) 0.027(3) Uani 1 1 d . . . . .
C15B C 0.9456(13) 0.4546(9) 0.3391(6) 0.030(3) Uani 1 1 d . . . . .
C16B C 0.8894(13) 0.3793(9) 0.2984(7) 0.031(3) Uani 1 1 d . . . . .
C17B C 0.8047(14) 0.3790(9) 0.2503(7) 0.035(4) Uani 1 1 d . . . . .
C18B C 0.7766(13) 0.4506(8) 0.2412(7) 0.032(3) Uani 1 1 d . . . . .
C19B C 0.4891(18) 0.6122(16) 0.1698(12) 0.079(7) Uani 1 1 d . . . . .
H19C H 0.470673 0.599147 0.212523 0.095 Uiso 1 1 calc R U . . .
H19D H 0.496143 0.561918 0.142174 0.095 Uiso 1 1 calc R U . . .
C20B C 0.3996(17) 0.6439(13) 0.1427(9) 0.057(5) Uiso 1 1 d . . . . .
H20C H 0.390410 0.690996 0.173465 0.069 Uiso 1 1 calc R U . . .
H20D H 0.329975 0.601657 0.140655 0.069 Uiso 1 1 calc R U . . .
C21B C 0.4103(19) 0.6699(12) 0.0777(9) 0.066(6) Uani 1 1 d . . . . .
H21C H 0.480850 0.711003 0.078769 0.079 Uiso 1 1 calc R U . . .
H21D H 0.415701 0.622444 0.046107 0.079 Uiso 1 1 calc R U . . .
C22B C 0.3173(19) 0.7047(15) 0.0542(12) 0.083(8) Uani 1 1 d . . . . .
H22D H 0.245714 0.667651 0.057537 0.124 Uiso 1 1 calc R U . . .
H22E H 0.326575 0.711645 0.009733 0.124 Uiso 1 1 calc R U . . .
H22F H 0.319476 0.757340 0.080343 0.124 Uiso 1 1 calc R U . . .
C23B C 0.7416(18) 0.8573(12) 0.2036(10) 0.058(5) Uani 1 1 d . . . . .
H23C H 0.734674 0.818768 0.163239 0.070 Uiso 1 1 calc R U . . .
H23D H 0.821282 0.882561 0.214185 0.070 Uiso 1 1 calc R U . . .
C24B C 0.6782(19) 0.9224(12) 0.1962(10) 0.061(6) Uani 1 1 d . . . . .
H24C H 0.718667 0.958739 0.168353 0.074 Uiso 1 1 calc R U . . .
H24D H 0.676404 0.955309 0.238417 0.074 Uiso 1 1 calc R U . . .
C25B C 0.5592(19) 0.8878(13) 0.1679(11) 0.075(7) Uani 1 1 d . . . . .
H25C H 0.520445 0.848740 0.194263 0.090 Uiso 1 1 calc R U . . .
H25D H 0.561455 0.857702 0.124645 0.090 Uiso 1 1 calc R U . . .
C26B C 0.491(2) 0.9526(17) 0.1638(15) 0.115(11) Uani 1 1 d . . . . .
H26D H 0.508696 0.994240 0.201869 0.173 Uiso 1 1 calc R U . . .
H26E H 0.411564 0.926822 0.160959 0.173 Uiso 1 1 calc R U . . .
H26F H 0.509392 0.977603 0.125886 0.173 Uiso 1 1 calc R U . . .
C27B C 1.2234(13) 0.8640(10) 0.4819(9) 0.046(4) Uani 1 1 d . . . . .
H27C H 1.260962 0.825274 0.457263 0.055 Uiso 1 1 calc R U . . .
H27D H 1.264723 0.884308 0.523823 0.055 Uiso 1 1 calc R U . . .
C28B C 1.2229(18) 0.9355(13) 0.4460(10) 0.067(6) Uani 1 1 d . . . . .
H28C H 1.300602 0.959569 0.437935 0.080 Uiso 1 1 calc R U . . .
H28D H 1.182731 0.913137 0.404012 0.080 Uiso 1 1 calc R U . . .
C29B C 1.173(2) 1.0017(13) 0.4765(11) 0.071(6) Uani 1 1 d . . . . .
H29C H 1.211682 1.022931 0.519158 0.086 Uiso 1 1 calc R U . . .
H29D H 1.094799 0.978152 0.483080 0.086 Uiso 1 1 calc R U . . .
C30B C 1.178(2) 1.0747(17) 0.4404(13) 0.098(9) Uani 1 1 d . . . . .
H30D H 1.251765 1.110747 0.447098 0.148 Uiso 1 1 calc R U . . .
H30E H 1.122659 1.104626 0.456602 0.148 Uiso 1 1 calc R U . . .
H30F H 1.160780 1.054620 0.394792 0.148 Uiso 1 1 calc R U . . .
C31B C 1.2379(17) 0.6261(12) 0.5131(9) 0.057(5) Uani 1 1 d . . . . .
H31C H 1.271781 0.611883 0.472592 0.068 Uiso 1 1 calc R U . . .
H31D H 1.188108 0.576482 0.523238 0.068 Uiso 1 1 calc R U . . .
C32B C 1.3291(17) 0.6621(14) 0.5673(9) 0.062(6) Uani 1 1 d . . . . .
H32C H 1.293108 0.676315 0.607108 0.075 Uiso 1 1 calc R U . . .
H32D H 1.369224 0.620074 0.574052 0.075 Uiso 1 1 calc R U . . .
C33B C 1.4139(17) 0.7379(14) 0.5549(8) 0.058(5) Uani 1 1 d . . . . .
H33C H 1.375764 0.782518 0.553800 0.069 Uiso 1 1 calc R U . . .
H33D H 1.443650 0.725982 0.512726 0.069 Uiso 1 1 calc R U . . .
C34B C 1.5125(16) 0.7662(15) 0.6067(10) 0.069(6) Uani 1 1 d . . . . .
H34D H 1.483768 0.764839 0.649017 0.104 Uiso 1 1 calc R U . . .
H34E H 1.552148 0.821591 0.603691 0.104 Uiso 1 1 calc R U . . .
H34F H 1.563437 0.730010 0.599718 0.104 Uiso 1 1 calc R U . . .
C35B C 0.9814(14) 0.2924(10) 0.3538(7) 0.038(4) Uani 1 1 d . . . . .
H35C H 0.949768 0.309015 0.394537 0.045 Uiso 1 1 calc R U . . .
H35D H 1.057920 0.325424 0.353934 0.045 Uiso 1 1 calc R U . . .
C36B C 0.9811(15) 0.2008(10) 0.3446(8) 0.044(4) Uani 1 1 d . . . . .
H36C H 1.018610 0.187514 0.305259 0.053 Uiso 1 1 calc R U . . .
H36D H 1.026100 0.191600 0.380606 0.053 Uiso 1 1 calc R U . . .
C37B C 0.8705(18) 0.1430(9) 0.3403(9) 0.053(5) Uani 1 1 d . . . . .
H37C H 0.829559 0.144607 0.300172 0.063 Uiso 1 1 calc R U . . .
H37D H 0.827397 0.160673 0.376084 0.063 Uiso 1 1 calc R U . . .
C38B C 0.8791(17) 0.0533(10) 0.3423(10) 0.059(5) Uani 1 1 d . . . . .
H38D H 0.895529 0.028510 0.300094 0.088 Uiso 1 1 calc R U . . .
H38E H 0.808561 0.022281 0.354395 0.088 Uiso 1 1 calc R U . . .
H38F H 0.938551 0.053401 0.373483 0.088 Uiso 1 1 calc R U . . .
C39B C 0.6541(13) 0.2604(9) 0.2401(7) 0.035(3) Uani 1 1 d . . . . .
H39C H 0.606015 0.297118 0.255788 0.042 Uiso 1 1 calc R U . . .
H39D H 0.675824 0.235340 0.275818 0.042 Uiso 1 1 calc R U . . .
C40B C 0.5930(15) 0.1945(10) 0.1848(9) 0.050(5) Uani 1 1 d . . . . .
H40C H 0.643697 0.159643 0.169418 0.060 Uiso 1 1 calc R U . . .
H40D H 0.528609 0.159979 0.201519 0.060 Uiso 1 1 calc R U . . .
C41B C 0.5519(16) 0.2281(11) 0.1285(8) 0.050(5) Uani 1 1 d . . . . .
H41C H 0.616201 0.261805 0.111162 0.060 Uiso 1 1 calc R U . . .
H41D H 0.501663 0.263330 0.143770 0.060 Uiso 1 1 calc R U . . .
C42B C 0.4895(18) 0.1603(14) 0.0742(11) 0.074(6) Uani 1 1 d . . . . .
H42D H 0.539764 0.126597 0.057593 0.111 Uiso 1 1 calc R U . . .
H42E H 0.463803 0.185067 0.039919 0.111 Uiso 1 1 calc R U . . .
H42F H 0.425630 0.126751 0.091019 0.111 Uiso 1 1 calc R U . . .
O1B O 0.5951(9) 0.6737(7) 0.1747(5) 0.041(3) Uani 1 1 d . . . . .
O2B O 0.6954(10) 0.8147(6) 0.2544(5) 0.037(3) Uani 1 1 d . . . . .
O3B O 1.1064(10) 0.8222(6) 0.4912(5) 0.042(3) Uani 1 1 d . . . . .
O4B O 1.1753(9) 0.6880(7) 0.5075(5) 0.042(3) Uani 1 1 d . . . . .
O5B O 0.9128(9) 0.3030(6) 0.2998(5) 0.037(3) Uani 1 1 d . . . . .
O6B O 0.7543(8) 0.3057(6) 0.2128(4) 0.027(2) Uani 1 1 d . . . . .
Te1B Te 0.65260(10) 0.47235(7) 0.17849(5) 0.0313(3) Uani 0.6667 1 d . . P D 1
Te2B Te 0.91033(11) 0.84205(7) 0.37411(6) 0.0373(3) Uani 0.6667 1 d . . P E 1
Te3B Te 1.06710(12) 0.48534(8) 0.41123(6) 0.0466(4) Uani 0.6667 1 d . . P F 1
Se1B Se 0.65260(10) 0.47235(7) 0.17849(5) 0.0313(3) Uani 0.3333 1 d . . P D 1
Se2B Se 0.91033(11) 0.84205(7) 0.37411(6) 0.0373(3) Uani 0.3333 1 d . . P E 1
Se3B Se 1.06710(12) 0.48534(8) 0.41123(6) 0.0466(4) Uani 0.3333 1 d . . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A C6A 1.39(2) . ?
C1A C18A 1.405(19) . ?
C1A C2A 1.43(2) . ?
C2A C3A 1.39(2) . ?
C2A C7A 1.42(2) . ?
C3A C10A 1.422(19) . ?
C3A C4A 1.45(2) . ?
C4A C5A 1.366(19) . ?
C4A C11A 1.39(2) . ?
C5A C14A 1.363(19) . ?
C5A C6A 1.42(2) . ?
C6A C15A 1.40(2) . ?
C7A C8A 1.41(2) . ?
C7A Se1A 2.062(16) . ?
C7A Te1A 2.062(16) . ?
C8A O1A 1.374(17) . ?
C8A C9A 1.42(2) . ?
C9A O2A 1.383(16) . ?
C9A C10A 1.39(2) . ?
C10A Se2A 2.080(14) . ?
C10A Te2A 2.080(14) . ?
C11A C12A 1.39(2) . ?
C11A Se2A 2.070(15) . ?
C11A Te2A 2.070(15) . ?
C12A O3A 1.384(19) . ?
C12A C13A 1.39(2) . ?
C13A O4A 1.407(18) . ?
C13A C14A 1.43(2) . ?
C14A Se3A 2.029(13) . ?
C14A Te3A 2.029(13) . ?
C15A C16A 1.41(2) . ?
C15A Se3A 2.027(17) . ?
C15A Te3A 2.027(17) . ?
C16A O5A 1.387(17) . ?
C16A C17A 1.43(2) . ?
C17A O6A 1.365(18) . ?
C17A C18A 1.371(19) . ?
C18A Se1A 2.044(15) . ?
C18A Te1A 2.044(15) . ?
C19A O1A 1.428(19) . ?
C19A C20A 1.53(2) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.52(2) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.53(2) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A O2A 1.461(18) . ?
C23A C24A 1.50(2) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.52(3) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.51(2) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A O3A 1.45(2) . ?
C27A C28A 1.54(3) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.48(3) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.51(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A O4A 1.41(2) . ?
C31A C32A 1.41(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.28(4) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A C34A 1.37(4) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A O5A 1.36(2) . ?
C35A C36A 1.61(3) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A C37A 1.37(4) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A C38A 1.49(3) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A O6A 1.470(19) . ?
C39A C40A 1.48(2) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C40A C41A 1.49(3) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.51(3) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C1B C18B 1.38(2) . ?
C1B C6B 1.41(2) . ?
C1B C2B 1.48(2) . ?
C2B C3B 1.39(2) . ?
C2B C7B 1.41(2) . ?
C3B C10B 1.40(2) . ?
C3B C4B 1.45(2) . ?
C4B C5B 1.385(19) . ?
C4B C11B 1.39(2) . ?
C5B C14B 1.39(2) . ?
C5B C6B 1.42(2) . ?
C6B C15B 1.383(19) . ?
C7B C8B 1.43(2) . ?
C7B Te1B 2.065(16) . ?
C8B O1B 1.354(17) . ?
C8B C9B 1.41(2) . ?
C9B O2B 1.348(17) . ?
C9B C10B 1.39(2) . ?
C10B Te2B 2.087(15) . ?
C11B C12B 1.41(2) . ?
C11B Te2B 2.046(16) . ?
C12B O3B 1.379(16) . ?
C12B C13B 1.39(2) . ?
C13B C14B 1.39(2) . ?
C13B O4B 1.416(18) . ?
C14B Te3B 2.020(13) . ?
C15B C16B 1.43(2) . ?
C15B Te3B 2.004(15) . ?
C16B O5B 1.380(17) . ?
C16B C17B 1.42(2) . ?
C17B O6B 1.361(16) . ?
C17B C18B 1.362(19) . ?
C18B Te1B 2.099(14) . ?
C19B O1B 1.45(2) . ?
C19B C20B 1.45(3) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.49(3) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.49(3) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B O2B 1.427(19) . ?
C23B C24B 1.50(2) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.50(3) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.52(3) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B O3B 1.469(19) . ?
C27B C28B 1.51(3) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.45(3) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.53(3) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B O4B 1.437(19) . ?
C31B C32B 1.52(2) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.51(3) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B C34B 1.53(2) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B O5B 1.441(18) . ?
C35B C36B 1.52(2) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B C37B 1.46(3) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37B C38B 1.54(2) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B O6B 1.462(18) . ?
C39B C40B 1.52(2) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40B C41B 1.50(2) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.53(2) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?

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
C6A C1A C18A 120.8(14) . . ?
C6A C1A C2A 121.1(13) . . ?
C18A C1A C2A 118.1(13) . . ?
C3A C2A C7A 124.0(14) . . ?
C3A C2A C1A 117.7(13) . . ?
C7A C2A C1A 118.3(13) . . ?
C2A C3A C10A 120.1(14) . . ?
C2A C3A C4A 121.7(13) . . ?
C10A C3A C4A 118.1(14) . . ?
C5A C4A C11A 123.4(14) . . ?
C5A C4A C3A 118.4(13) . . ?
C11A C4A C3A 118.2(13) . . ?
C14A C5A C4A 121.8(14) . . ?
C14A C5A C6A 117.0(14) . . ?
C4A C5A C6A 121.2(13) . . ?
C1A C6A C15A 121.4(15) . . ?
C1A C6A C5A 119.8(14) . . ?
C15A C6A C5A 118.7(14) . . ?
C8A C7A C2A 114.6(14) . . ?
C8A C7A Se1A 136.4(11) . . ?
C2A C7A Se1A 108.8(10) . . ?
C8A C7A Te1A 136.4(11) . . ?
C2A C7A Te1A 108.8(10) . . ?
O1A C8A C7A 126.0(14) . . ?
O1A C8A C9A 111.8(13) . . ?
C7A C8A C9A 122.2(14) . . ?
O2A C9A C10A 119.2(14) . . ?
O2A C9A C8A 119.5(14) . . ?
C10A C9A C8A 121.2(13) . . ?
C9A C10A C3A 117.8(13) . . ?
C9A C10A Se2A 133.2(11) . . ?
C3A C10A Se2A 109.0(11) . . ?
C9A C10A Te2A 133.2(11) . . ?
C3A C10A Te2A 109.0(11) . . ?
C4A C11A C12A 116.2(14) . . ?
C4A C11A Se2A 110.6(12) . . ?
C12A C11A Se2A 133.2(12) . . ?
C4A C11A Te2A 110.6(12) . . ?
C12A C11A Te2A 133.2(12) . . ?
O3A C12A C13A 121.6(14) . . ?
O3A C12A C11A 117.2(15) . . ?
C13A C12A C11A 121.0(15) . . ?
C12A C13A O4A 117.0(14) . . ?
C12A C13A C14A 121.2(14) . . ?
O4A C13A C14A 121.7(14) . . ?
C5A C14A C13A 116.4(13) . . ?
C5A C14A Se3A 111.3(11) . . ?
C13A C14A Se3A 132.3(11) . . ?
C5A C14A Te3A 111.3(11) . . ?
C13A C14A Te3A 132.3(11) . . ?
C6A C15A C16A 117.5(15) . . ?
C6A C15A Se3A 108.9(11) . . ?
C16A C15A Se3A 133.5(12) . . ?
C6A C15A Te3A 108.9(11) . . ?
C16A C15A Te3A 133.5(12) . . ?
O5A C16A C15A 118.0(15) . . ?
O5A C16A C17A 121.1(14) . . ?
C15A C16A C17A 120.6(13) . . ?
O6A C17A C18A 122.5(14) . . ?
O6A C17A C16A 117.0(13) . . ?
C18A C17A C16A 120.4(14) . . ?
C17A C18A C1A 119.2(14) . . ?
C17A C18A Se1A 130.6(11) . . ?
C1A C18A Se1A 110.2(10) . . ?
C17A C18A Te1A 130.6(11) . . ?
C1A C18A Te1A 110.2(10) . . ?
O1A C19A C20A 107.2(13) . . ?
O1A C19A H19A 110.3 . . ?
C20A C19A H19A 110.3 . . ?
O1A C19A H19B 110.3 . . ?
C20A C19A H19B 110.3 . . ?
H19A C19A H19B 108.5 . . ?
C21A C20A C19A 115.6(14) . . ?
C21A C20A H20A 108.4 . . ?
C19A C20A H20A 108.4 . . ?
C21A C20A H20B 108.4 . . ?
C19A C20A H20B 108.4 . . ?
H20A C20A H20B 107.4 . . ?
C20A C21A C22A 110.1(16) . . ?
C20A C21A H21A 109.6 . . ?
C22A C21A H21A 109.6 . . ?
C20A C21A H21B 109.6 . . ?
C22A C21A H21B 109.6 . . ?
H21A C21A H21B 108.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O2A C23A C24A 108.6(13) . . ?
O2A C23A H23A 110.0 . . ?
C24A C23A H23A 110.0 . . ?
O2A C23A H23B 110.0 . . ?
C24A C23A H23B 110.0 . . ?
H23A C23A H23B 108.3 . . ?
C23A C24A C25A 114.2(16) . . ?
C23A C24A H24A 108.7 . . ?
C25A C24A H24A 108.7 . . ?
C23A C24A H24B 108.7 . . ?
C25A C24A H24B 108.7 . . ?
H24A C24A H24B 107.6 . . ?
C26A C25A C24A 111.3(15) . . ?
C26A C25A H25A 109.4 . . ?
C24A C25A H25A 109.4 . . ?
C26A C25A H25B 109.4 . . ?
C24A C25A H25B 109.4 . . ?
H25A C25A H25B 108.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O3A C27A C28A 108.6(16) . . ?
O3A C27A H27A 110.0 . . ?
C28A C27A H27A 110.0 . . ?
O3A C27A H27B 110.0 . . ?
C28A C27A H27B 110.0 . . ?
H27A C27A H27B 108.4 . . ?
C29A C28A C27A 111.6(19) . . ?
C29A C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
C27A C28A H28B 109.3 . . ?
H28A C28A H28B 108.0 . . ?
C28A C29A C30A 116(2) . . ?
C28A C29A H29A 108.4 . . ?
C30A C29A H29A 108.4 . . ?
C28A C29A H29B 108.4 . . ?
C30A C29A H29B 108.4 . . ?
H29A C29A H29B 107.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O4A C31A C32A 117.7(18) . . ?
O4A C31A H31A 107.9 . . ?
C32A C31A H31A 107.9 . . ?
O4A C31A H31B 107.9 . . ?
C32A C31A H31B 107.9 . . ?
H31A C31A H31B 107.2 . . ?
C33A C32A C31A 129(3) . . ?
C33A C32A H32A 105.1 . . ?
C31A C32A H32A 105.1 . . ?
C33A C32A H32B 105.1 . . ?
C31A C32A H32B 105.1 . . ?
H32A C32A H32B 105.9 . . ?
C32A C33A C34A 135(3) . . ?
C32A C33A H33A 103.5 . . ?
C34A C33A H33A 103.5 . . ?
C32A C33A H33B 103.5 . . ?
C34A C33A H33B 103.5 . . ?
H33A C33A H33B 105.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O5A C35A C36A 106.3(18) . . ?
O5A C35A H35A 110.5 . . ?
C36A C35A H35A 110.5 . . ?
O5A C35A H35B 110.5 . . ?
C36A C35A H35B 110.5 . . ?
H35A C35A H35B 108.7 . . ?
C37A C36A C35A 117(3) . . ?
C37A C36A H36A 108.0 . . ?
C35A C36A H36A 108.0 . . ?
C37A C36A H36B 108.0 . . ?
C35A C36A H36B 108.0 . . ?
H36A C36A H36B 107.2 . . ?
C36A C37A C38A 115(3) . . ?
C36A C37A H37A 108.5 . . ?
C38A C37A H37A 108.5 . . ?
C36A C37A H37B 108.5 . . ?
C38A C37A H37B 108.5 . . ?
H37A C37A H37B 107.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O6A C39A C40A 107.9(13) . . ?
O6A C39A H39A 110.1 . . ?
C40A C39A H39A 110.1 . . ?
O6A C39A H39B 110.1 . . ?
C40A C39A H39B 110.1 . . ?
H39A C39A H39B 108.4 . . ?
C39A C40A C41A 115.5(15) . . ?
C39A C40A H40A 108.4 . . ?
C41A C40A H40A 108.4 . . ?
C39A C40A H40B 108.4 . . ?
C41A C40A H40B 108.4 . . ?
H40A C40A H40B 107.5 . . ?
C40A C41A C42A 115.1(18) . . ?
C40A C41A H41A 108.5 . . ?
C42A C41A H41A 108.5 . . ?
C40A C41A H41B 108.5 . . ?
C42A C41A H41B 108.5 . . ?
H41A C41A H41B 107.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C8A O1A C19A 116.9(12) . . ?
C9A O2A C23A 113.3(11) . . ?
C12A O3A C27A 115.5(13) . . ?
C31A O4A C13A 118.0(13) . . ?
C35A O5A C16A 117.6(14) . . ?
C17A O6A C39A 114.6(11) . . ?
C18A Te1A C7A 84.6(6) . . ?
C11A Te2A C10A 84.1(6) . . ?
C15A Te3A C14A 83.9(6) . . ?
C18A Se1A C7A 84.6(6) . . ?
C11A Se2A C10A 84.1(6) . . ?
C15A Se3A C14A 83.9(6) . . ?
C18B C1B C6B 120.9(14) . . ?
C18B C1B C2B 118.7(13) . . ?
C6B C1B C2B 120.4(13) . . ?
C3B C2B C7B 124.1(14) . . ?
C3B C2B C1B 118.2(14) . . ?
C7B C2B C1B 117.3(14) . . ?
C2B C3B C10B 119.5(14) . . ?
C2B C3B C4B 120.6(13) . . ?
C10B C3B C4B 119.8(14) . . ?
C5B C4B C11B 123.4(14) . . ?
C5B C4B C3B 120.1(14) . . ?
C11B C4B C3B 116.2(13) . . ?
C14B C5B C4B 120.9(14) . . ?
C14B C5B C6B 117.8(13) . . ?
C4B C5B C6B 121.3(14) . . ?
C15B C6B C1B 121.2(14) . . ?
C15B C6B C5B 119.5(14) . . ?
C1B C6B C5B 119.1(13) . . ?
C2B C7B C8B 114.6(14) . . ?
C2B C7B Te1B 110.4(10) . . ?
C8B C7B Te1B 134.9(12) . . ?
O1B C8B C9B 116.1(14) . . ?
O1B C8B C7B 121.9(14) . . ?
C9B C8B C7B 121.9(14) . . ?
O2B C9B C10B 119.3(15) . . ?
O2B C9B C8B 120.5(15) . . ?
C10B C9B C8B 120.2(14) . . ?
C9B C10B C3B 119.3(15) . . ?
C9B C10B Te2B 132.0(11) . . ?
C3B C10B Te2B 108.4(11) . . ?
C4B C11B C12B 115.8(14) . . ?
C4B C11B Te2B 111.8(11) . . ?
C12B C11B Te2B 132.3(11) . . ?
O3B C12B C13B 120.7(14) . . ?
O3B C12B C11B 118.8(13) . . ?
C13B C12B C11B 120.1(13) . . ?
C12B C13B C14B 123.3(15) . . ?
C12B C13B O4B 112.7(13) . . ?
C14B C13B O4B 124.0(14) . . ?
C5B C14B C13B 116.4(14) . . ?
C5B C14B Te3B 108.4(10) . . ?
C13B C14B Te3B 135.2(12) . . ?
C6B C15B C16B 117.1(14) . . ?
C6B C15B Te3B 108.0(11) . . ?
C16B C15B Te3B 134.9(11) . . ?
O5B C16B C17B 114.2(13) . . ?
O5B C16B C15B 125.3(14) . . ?
C17B C16B C15B 120.5(13) . . ?
O6B C17B C18B 121.2(14) . . ?
O6B C17B C16B 118.0(13) . . ?
C18B C17B C16B 120.8(13) . . ?
C17B C18B C1B 119.4(14) . . ?
C17B C18B Te1B 131.0(12) . . ?
C1B C18B Te1B 109.5(9) . . ?
O1B C19B C20B 109.5(18) . . ?
O1B C19B H19C 109.8 . . ?
C20B C19B H19C 109.8 . . ?
O1B C19B H19D 109.8 . . ?
C20B C19B H19D 109.8 . . ?
H19C C19B H19D 108.2 . . ?
C19B C20B C21B 119.6(18) . . ?
C19B C20B H20C 107.4 . . ?
C21B C20B H20C 107.4 . . ?
C19B C20B H20D 107.4 . . ?
C21B C20B H20D 107.4 . . ?
H20C C20B H20D 107.0 . . ?
C22B C21B C20B 116.4(19) . . ?
C22B C21B H21C 108.2 . . ?
C20B C21B H21C 108.2 . . ?
C22B C21B H21D 108.2 . . ?
C20B C21B H21D 108.2 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O2B C23B C24B 108.6(14) . . ?
O2B C23B H23C 110.0 . . ?
C24B C23B H23C 110.0 . . ?
O2B C23B H23D 110.0 . . ?
C24B C23B H23D 110.0 . . ?
H23C C23B H23D 108.4 . . ?
C23B C24B C25B 113.4(17) . . ?
C23B C24B H24C 108.9 . . ?
C25B C24B H24C 108.9 . . ?
C23B C24B H24D 108.9 . . ?
C25B C24B H24D 108.9 . . ?
H24C C24B H24D 107.7 . . ?
C24B C25B C26B 114.2(18) . . ?
C24B C25B H25C 108.7 . . ?
C26B C25B H25C 108.7 . . ?
C24B C25B H25D 108.7 . . ?
C26B C25B H25D 108.7 . . ?
H25C C25B H25D 107.6 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O3B C27B C28B 109.5(14) . . ?
O3B C27B H27C 109.8 . . ?
C28B C27B H27C 109.8 . . ?
O3B C27B H27D 109.8 . . ?
C28B C27B H27D 109.8 . . ?
H27C C27B H27D 108.2 . . ?
C29B C28B C27B 117.9(18) . . ?
C29B C28B H28C 107.8 . . ?
C27B C28B H28C 107.8 . . ?
C29B C28B H28D 107.8 . . ?
C27B C28B H28D 107.8 . . ?
H28C C28B H28D 107.2 . . ?
C28B C29B C30B 117(2) . . ?
C28B C29B H29C 108.0 . . ?
C30B C29B H29C 108.0 . . ?
C28B C29B H29D 108.0 . . ?
C30B C29B H29D 108.0 . . ?
H29C C29B H29D 107.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O4B C31B C32B 107.1(16) . . ?
O4B C31B H31C 110.3 . . ?
C32B C31B H31C 110.3 . . ?
O4B C31B H31D 110.3 . . ?
C32B C31B H31D 110.3 . . ?
H31C C31B H31D 108.5 . . ?
C33B C32B C31B 114.4(17) . . ?
C33B C32B H32C 108.7 . . ?
C31B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
C31B C32B H32D 108.7 . . ?
H32C C32B H32D 107.6 . . ?
C32B C33B C34B 112.8(16) . . ?
C32B C33B H33C 109.0 . . ?
C34B C33B H33C 109.0 . . ?
C32B C33B H33D 109.0 . . ?
C34B C33B H33D 109.0 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O5B C35B C36B 106.2(12) . . ?
O5B C35B H35C 110.5 . . ?
C36B C35B H35C 110.5 . . ?
O5B C35B H35D 110.5 . . ?
C36B C35B H35D 110.5 . . ?
H35C C35B H35D 108.7 . . ?
C37B C36B C35B 116.7(14) . . ?
C37B C36B H36C 108.1 . . ?
C35B C36B H36C 108.1 . . ?
C37B C36B H36D 108.1 . . ?
C35B C36B H36D 108.1 . . ?
H36C C36B H36D 107.3 . . ?
C36B C37B C38B 112.9(16) . . ?
C36B C37B H37C 109.0 . . ?
C38B C37B H37C 109.0 . . ?
C36B C37B H37D 109.0 . . ?
C38B C37B H37D 109.0 . . ?
H37C C37B H37D 107.8 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O6B C39B C40B 105.7(12) . . ?
O6B C39B H39C 110.6 . . ?
C40B C39B H39C 110.6 . . ?
O6B C39B H39D 110.6 . . ?
C40B C39B H39D 110.6 . . ?
H39C C39B H39D 108.7 . . ?
C41B C40B C39B 114.1(14) . . ?
C41B C40B H40C 108.7 . . ?
C39B C40B H40C 108.7 . . ?
C41B C40B H40D 108.7 . . ?
C39B C40B H40D 108.7 . . ?
H40C C40B H40D 107.6 . . ?
C40B C41B C42B 112.9(16) . . ?
C40B C41B H41C 109.0 . . ?
C42B C41B H41C 109.0 . . ?
C40B C41B H41D 109.0 . . ?
C42B C41B H41D 109.0 . . ?
H41C C41B H41D 107.8 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C8B O1B C19B 117.4(13) . . ?
C9B O2B C23B 115.3(12) . . ?
C12B O3B C27B 114.9(11) . . ?
C13B O4B C31B 120.9(12) . . ?
C16B O5B C35B 119.0(12) . . ?
C17B O6B C39B 113.6(10) . . ?
C7B Te1B C18B 84.0(5) . . ?
C11B Te2B C10B 83.7(6) . . ?
C15B Te3B C14B 86.2(6) . . ?

_refine_diff_density_max         3.437
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.302



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Se1S
_database_code_depnum_ccdc_archive 'CCDC 1867770'
_audit_update_record             
;
2018-09-14 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2Se1S
_chemical_name_common            2Se1S
_chemical_melting_point          376
_chemical_formula_moiety         'C42 H54 O6 S Se2'
_chemical_formula_sum            'C42 H54 O6 S Se2'
_chemical_formula_weight         844.83

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2879(4)
_cell_length_b                   18.0394(7)
_cell_length_c                   31.4094(8)
_cell_angle_alpha                86.414(2)
_cell_angle_beta                 83.365(2)
_cell_angle_gamma                83.373(2)
_cell_volume                     7977.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    11979
_cell_measurement_theta_min      3.5150
_cell_measurement_theta_max      28.3510

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.952
_shelx_estimated_absorpt_T_min   0.47081
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            67786
_diffrn_reflns_av_unetI/netI     0.1482
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         28.676
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             36108
_reflns_number_gt                19473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_refine_special_details          
;
The butoxy groups in the compounds show the strong vibrational disorder,
which cannot be suppressed even under the low temperature. In the structure
refinement, the C-C bond lengths on the butoxy chain is fixed to be 1.50 angstrom by the DFIX restraints, and the postions of the carbon atoms on the 
butoxy chain are not splitted. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+1.4493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36108
_refine_ls_number_parameters     1861
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          1.952
_refine_ls_shift/su_mean         0.011

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0503(3) 0.6725(3) 0.26551(17) 0.0243(12) Uani 1 1 d . . . . .
C2A C 0.0350(3) 0.7302(3) 0.29507(17) 0.0247(12) Uani 1 1 d . . . . .
C3A C 0.0291(3) 0.8037(3) 0.27957(17) 0.0257(13) Uani 1 1 d . . . . .
C4A C 0.0375(3) 0.8224(3) 0.23527(17) 0.0249(12) Uani 1 1 d . . . . .
C5A C 0.0533(3) 0.7643(3) 0.20648(17) 0.0241(12) Uani 1 1 d . . . . .
C6A C 0.0595(3) 0.6898(3) 0.22180(17) 0.0252(13) Uani 1 1 d . . . . .
C7A C 0.0124(3) 0.7096(3) 0.33826(17) 0.0261(13) Uani 1 1 d . . . . .
C8A C -0.0178(3) 0.7684(3) 0.36534(17) 0.0253(13) Uani 1 1 d . . . . .
C9A C -0.0241(3) 0.8438(3) 0.34958(18) 0.0285(14) Uani 1 1 d . . . . .
C10A C -0.0028(3) 0.8626(3) 0.30570(17) 0.0246(12) Uani 1 1 d . . . . .
C11A C 0.0144(3) 0.8952(3) 0.22173(17) 0.0246(12) Uani 1 1 d . . . . .
C12A C 0.0069(4) 0.9120(4) 0.17796(19) 0.0315(14) Uani 1 1 d . . . . .
C13A C 0.0235(4) 0.8526(4) 0.14800(18) 0.0312(14) Uani 1 1 d . . . . .
C14A C 0.0442(3) 0.7791(3) 0.16304(17) 0.0281(14) Uani 1 1 d . . . . .
C15A C 0.0586(3) 0.6363(3) 0.19156(16) 0.0249(13) Uani 1 1 d . . . . .
C16A C 0.0509(3) 0.5623(3) 0.20852(18) 0.0285(14) Uani 1 1 d . . . . .
C17A C 0.0416(3) 0.5441(3) 0.25333(18) 0.0269(13) Uani 1 1 d . . . . .
C18A C 0.0393(3) 0.6010(3) 0.28255(17) 0.0254(12) Uani 1 1 d . . . . .
C19A C -0.0195(4) 0.6902(4) 0.43066(18) 0.0373(15) Uani 1 1 d . . . . .
H19A H 0.043114 0.669406 0.418962 0.045 Uiso 1 1 calc R U . . .
H19B H -0.064160 0.655150 0.426831 0.045 Uiso 1 1 calc R U . . .
C20A C -0.0201(4) 0.7023(4) 0.47746(19) 0.0463(17) Uani 1 1 d . . . . .
H20A H 0.031520 0.731150 0.480958 0.056 Uiso 1 1 calc R U . . .
H20B H -0.007907 0.654139 0.492463 0.056 Uiso 1 1 calc R U . . .
C21A C -0.1126(4) 0.7426(4) 0.4987(2) 0.0528(19) Uani 1 1 d . . . . .
H21A H -0.104471 0.750751 0.528259 0.063 Uiso 1 1 calc R U . . .
H21B H -0.124244 0.791231 0.484124 0.063 Uiso 1 1 calc R U . . .
C22A C -0.1975(5) 0.7016(4) 0.4983(2) 0.064(2) Uani 1 1 d . . . . .
H22A H -0.211611 0.699459 0.469307 0.097 Uiso 1 1 calc R U . . .
H22B H -0.250687 0.727147 0.514960 0.097 Uiso 1 1 calc R U . . .
H22C H -0.184639 0.651750 0.510437 0.097 Uiso 1 1 calc R U . . .
C23A C -0.0050(4) 0.9124(4) 0.4108(2) 0.0471(19) Uani 1 1 d . . . . .
H23A H 0.062006 0.900563 0.401662 0.057 Uiso 1 1 calc R U . . .
H23B H -0.022051 0.880138 0.435685 0.057 Uiso 1 1 calc R U . . .
C24A C -0.0248(6) 0.9923(5) 0.4219(3) 0.069(2) Uani 1 1 d . . . . .
H24A H -0.092931 1.005233 0.425355 0.082 Uiso 1 1 calc R U . . .
H24B H -0.002325 0.997100 0.449528 0.082 Uiso 1 1 calc R U . . .
C25A C 0.0155(9) 1.0445(6) 0.3925(4) 0.128(5) Uani 1 1 d . . . . .
H25A H -0.010576 1.043131 0.365395 0.153 Uiso 1 1 calc R U . . .
H25B H 0.083286 1.030354 0.387467 0.153 Uiso 1 1 calc R U . . .
C26A C -0.0023(11) 1.1252(7) 0.4078(5) 0.211(8) Uani 1 1 d . . . . .
H26A H -0.068113 1.143162 0.407438 0.316 Uiso 1 1 calc R U . . .
H26B H 0.035539 1.156840 0.389009 0.316 Uiso 1 1 calc R U . . .
H26C H 0.014692 1.125686 0.436465 0.316 Uiso 1 1 calc R U . . .
C27A C 0.0008(5) 1.0441(4) 0.1793(2) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.066197 1.037998 0.185709 0.067 Uiso 1 1 calc R U . . .
H27B H -0.039920 1.050615 0.206066 0.067 Uiso 1 1 calc R U . . .
C28A C -0.0157(6) 1.1104(4) 0.1497(3) 0.074(2) Uani 1 1 d . . . . .
H28A H 0.023493 1.101852 0.122774 0.088 Uiso 1 1 calc R U . . .
H28B H 0.004442 1.153242 0.161915 0.088 Uiso 1 1 calc R U . . .
C29A C -0.1185(11) 1.1288(6) 0.1407(5) 0.175(8) Uani 1 1 d . . . . .
H29A H -0.118804 1.154646 0.112663 0.210 Uiso 1 1 calc R U . . .
H29B H -0.144969 1.082084 0.138904 0.210 Uiso 1 1 calc R U . . .
C30A C -0.1670(11) 1.1636(11) 0.1643(13) 0.52(3) Uani 1 1 d . . . . .
H30A H -0.170878 1.215064 0.154180 0.778 Uiso 1 1 calc R U . . .
H30B H -0.142655 1.158356 0.191643 0.778 Uiso 1 1 calc R U . . .
H30C H -0.229023 1.146998 0.167089 0.778 Uiso 1 1 calc R U . . .
C31A C 0.0753(5) 0.9129(4) 0.0808(2) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.138610 0.900403 0.089263 0.068 Uiso 1 1 calc R U . . .
H31B H 0.055859 0.965280 0.085651 0.068 Uiso 1 1 calc R U . . .
C32A C 0.0749(8) 0.8990(8) 0.0354(3) 0.127(5) Uani 1 1 d . . . . .
H32A H 0.010040 0.909817 0.028612 0.153 Uiso 1 1 calc R U . . .
H32B H 0.111299 0.935180 0.018809 0.153 Uiso 1 1 calc R U . . .
C33A C 0.1084(19) 0.8300(11) 0.0206(6) 0.35(2) Uani 1 1 d . . . . .
H33A H 0.160173 0.814514 0.037769 0.423 Uiso 1 1 calc R U . . .
H33B H 0.058516 0.799824 0.032112 0.423 Uiso 1 1 calc R U . . .
C34A C 0.1375(16) 0.8013(11) -0.0142(6) 0.299(14) Uani 1 1 d . . . . .
H34A H 0.090453 0.812626 -0.033793 0.448 Uiso 1 1 calc R U . . .
H34B H 0.149537 0.748114 -0.009552 0.448 Uiso 1 1 calc R U . . .
H34C H 0.195070 0.821056 -0.026052 0.448 Uiso 1 1 calc R U . . .
C35A C 0.0809(4) 0.5073(4) 0.14008(18) 0.0382(16) Uani 1 1 d . . . . .
H35A H 0.143968 0.523288 0.137004 0.046 Uiso 1 1 calc R U . . .
H35B H 0.040280 0.543367 0.124382 0.046 Uiso 1 1 calc R U . . .
C36A C 0.0841(5) 0.4308(4) 0.1227(2) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.119550 0.394721 0.140594 0.074 Uiso 1 1 calc R U . . .
H36B H 0.117746 0.431017 0.094020 0.074 Uiso 1 1 calc R U . . .
C37A C -0.0139(6) 0.4058(5) 0.1208(3) 0.092(4) Uani 1 1 d . . . . .
H37A H -0.048480 0.407628 0.149198 0.110 Uiso 1 1 calc R U . . .
H37B H -0.048377 0.440846 0.101917 0.110 Uiso 1 1 calc R U . . .
C38A C -0.0115(9) 0.3302(6) 0.1055(4) 0.155(6) Uani 1 1 d . . . . .
H38A H 0.014909 0.329482 0.075951 0.232 Uiso 1 1 calc R U . . .
H38B H -0.074673 0.315988 0.108061 0.232 Uiso 1 1 calc R U . . .
H38C H 0.027017 0.295589 0.122433 0.232 Uiso 1 1 calc R U . . .
C39A C 0.0999(4) 0.4157(3) 0.2592(2) 0.0401(16) Uani 1 1 d . . . . .
H39A H 0.160221 0.436118 0.253403 0.048 Uiso 1 1 calc R U . . .
H39B H 0.088174 0.391940 0.233743 0.048 Uiso 1 1 calc R U . . .
C40A C 0.1027(5) 0.3588(4) 0.2970(2) 0.0544(19) Uani 1 1 d . . . . .
H40A H 0.040853 0.340696 0.302774 0.065 Uiso 1 1 calc R U . . .
H40B H 0.147980 0.316536 0.288565 0.065 Uiso 1 1 calc R U . . .
C41A C 0.1279(6) 0.3857(5) 0.3373(3) 0.075(2) Uani 1 1 d . . . . .
H41A H 0.079556 0.424580 0.347670 0.090 Uiso 1 1 calc R U . . .
H41B H 0.187513 0.407177 0.331543 0.090 Uiso 1 1 calc R U . . .
C42A C 0.1368(7) 0.3229(5) 0.3716(3) 0.097(3) Uani 1 1 d . . . . .
H42A H 0.077540 0.302112 0.377714 0.146 Uiso 1 1 calc R U . . .
H42B H 0.153283 0.342148 0.397230 0.146 Uiso 1 1 calc R U . . .
H42C H 0.185373 0.284658 0.361564 0.146 Uiso 1 1 calc R U . . .
O1A O -0.0453(2) 0.7599(2) 0.40870(12) 0.0328(10) Uani 1 1 d . . . . .
O2A O -0.0602(2) 0.9012(2) 0.37665(12) 0.0322(10) Uani 1 1 d . . . . .
O3A O -0.0193(3) 0.9797(2) 0.15936(13) 0.0379(10) Uani 1 1 d . . . . .
O4A O 0.0099(3) 0.8669(2) 0.10589(12) 0.0375(10) Uani 1 1 d . . . . .
O5A O 0.0447(2) 0.5027(2) 0.18416(12) 0.0318(10) Uani 1 1 d . . . . .
O6A O 0.0256(2) 0.4743(2) 0.26955(12) 0.0298(9) Uani 1 1 d . . . . .
Se1A Se 0.01434(5) 0.60287(4) 0.34317(2) 0.02859(17) Uani 0.6667 1 d . . P A 1
Se2A Se -0.01796(5) 0.95257(4) 0.27205(2) 0.03114(18) Uani 0.6667 1 d . . P B 1
Se3A Se 0.05440(5) 0.68657(4) 0.13641(2) 0.03241(19) Uani 0.6667 1 d . . P C 1
S1A S 0.01434(5) 0.60287(4) 0.34317(2) 0.02859(17) Uani 0.3333 1 d . . P A 2
S2A S -0.01796(5) 0.95257(4) 0.27205(2) 0.03114(18) Uani 0.3333 1 d . . P B 2
S3A S 0.05440(5) 0.68657(4) 0.13641(2) 0.03241(19) Uani 0.3333 1 d . . P C 2
C1B C 0.2792(3) 0.7669(3) 0.29221(17) 0.0252(13) Uani 1 1 d . . . . .
C2B C 0.2806(3) 0.8211(3) 0.25767(17) 0.0260(13) Uani 1 1 d . . . . .
C3B C 0.2941(3) 0.7974(3) 0.21573(18) 0.0271(13) Uani 1 1 d . . . . .
C4B C 0.3077(3) 0.7208(3) 0.20804(18) 0.0268(13) Uani 1 1 d . . . . .
C5B C 0.3059(3) 0.6689(3) 0.24210(18) 0.0266(13) Uani 1 1 d . . . . .
C6B C 0.2924(3) 0.6914(3) 0.28512(17) 0.0245(13) Uani 1 1 d . . . . .
C7B C 0.2524(3) 0.8953(3) 0.26728(17) 0.0243(12) Uani 1 1 d . . . . .
C8B C 0.2408(3) 0.9464(3) 0.23197(18) 0.0267(13) Uani 1 1 d . . . . .
C9B C 0.2560(4) 0.9233(3) 0.18839(19) 0.0302(13) Uani 1 1 d . . . . .
C10B C 0.2802(3) 0.8469(3) 0.18082(17) 0.0274(13) Uani 1 1 d . . . . .
C11B C 0.3071(3) 0.7019(3) 0.16575(17) 0.0261(13) Uani 1 1 d . . . . .
C12B C 0.3063(4) 0.6247(4) 0.15966(19) 0.0328(15) Uani 1 1 d . . . . .
C13B C 0.3040(4) 0.5715(3) 0.1947(2) 0.0325(15) Uani 1 1 d . . . . .
C14B C 0.3020(3) 0.5931(3) 0.23688(18) 0.0295(14) Uani 1 1 d . . . . .
C15B C 0.2765(3) 0.6366(3) 0.31700(17) 0.0244(12) Uani 1 1 d . . . . .
C16B C 0.2484(3) 0.6622(3) 0.35850(18) 0.0277(13) Uani 1 1 d . . . . .
C17B C 0.2343(3) 0.7392(3) 0.36611(17) 0.0263(13) Uani 1 1 d . . . . .
C18B C 0.2482(3) 0.7930(3) 0.33250(18) 0.0276(13) Uani 1 1 d . . . . .
C19B C 0.2188(4) 1.0551(3) 0.2735(2) 0.0404(16) Uani 1 1 d . . . . .
H19C H 0.278464 1.037875 0.284689 0.048 Uiso 1 1 calc R U . . .
H19D H 0.167465 1.042040 0.294636 0.048 Uiso 1 1 calc R U . . .
C20B C 0.2110(5) 1.1383(4) 0.2643(2) 0.0506(19) Uani 1 1 d . . . . .
H20C H 0.265540 1.150086 0.244781 0.061 Uiso 1 1 calc R U . . .
H20D H 0.213913 1.162207 0.290916 0.061 Uiso 1 1 calc R U . . .
C21B C 0.1216(5) 1.1719(4) 0.2451(2) 0.061(2) Uani 1 1 d . . . . .
H21C H 0.126956 1.224175 0.237082 0.073 Uiso 1 1 calc R U . . .
H21D H 0.116615 1.146654 0.219243 0.073 Uiso 1 1 calc R U . . .
C22B C 0.0322(6) 1.1658(5) 0.2756(3) 0.088(3) Uani 1 1 d . . . . .
H22D H 0.021720 1.114239 0.280588 0.132 Uiso 1 1 calc R U . . .
H22E H -0.020835 1.192816 0.263218 0.132 Uiso 1 1 calc R U . . .
H22F H 0.039009 1.186612 0.302346 0.132 Uiso 1 1 calc R U . . .
C23B C 0.3105(5) 1.0243(5) 0.1447(3) 0.067(2) Uani 1 1 d . . . . .
H23C H 0.367047 0.997141 0.130728 0.081 Uiso 1 1 calc R U . . .
H23D H 0.326874 1.042331 0.171079 0.081 Uiso 1 1 calc R U . . .
C24B C 0.2813(11) 1.0874(9) 0.1172(4) 0.201(9) Uani 1 1 d . . . . .
H24C H 0.230834 1.117828 0.133525 0.242 Uiso 1 1 calc R U . . .
H24D H 0.334287 1.116939 0.111301 0.242 Uiso 1 1 calc R U . . .
C25B C 0.2502(13) 1.0760(11) 0.0785(4) 0.200(9) Uani 1 1 d . . . . .
H25C H 0.201162 1.042504 0.082379 0.240 Uiso 1 1 calc R U . . .
H25D H 0.302112 1.054930 0.058712 0.240 Uiso 1 1 calc R U . . .
C26B C 0.2092(12) 1.1571(10) 0.0612(6) 0.249(11) Uani 1 1 d . . . . .
H26D H 0.144098 1.167491 0.072726 0.373 Uiso 1 1 calc R U . . .
H26E H 0.213349 1.158592 0.030408 0.373 Uiso 1 1 calc R U . . .
H26F H 0.245439 1.193974 0.069940 0.373 Uiso 1 1 calc R U . . .
C27B C 0.3319(5) 0.6362(4) 0.08271(19) 0.050(2) Uani 1 1 d . . . . .
H27C H 0.387476 0.660257 0.086471 0.060 Uiso 1 1 calc R U . . .
H27D H 0.281770 0.674573 0.075782 0.060 Uiso 1 1 calc R U . . .
C28B C 0.3547(6) 0.5822(5) 0.0468(2) 0.088(3) Uani 1 1 d . . . . .
H28C H 0.370088 0.610862 0.020274 0.105 Uiso 1 1 calc R U . . .
H28D H 0.411099 0.549465 0.052499 0.105 Uiso 1 1 calc R U . . .
C29B C 0.2822(7) 0.5366(6) 0.0403(3) 0.101(4) Uani 1 1 d . . . . .
H29C H 0.264793 0.507659 0.066479 0.121 Uiso 1 1 calc R U . . .
H29D H 0.305345 0.502234 0.017906 0.121 Uiso 1 1 calc R U . . .
C30B C 0.1896(9) 0.5912(9) 0.0263(4) 0.171(7) Uani 1 1 d . . . . .
H30D H 0.169722 0.627300 0.047651 0.257 Uiso 1 1 calc R U . . .
H30E H 0.138797 0.561735 0.023905 0.257 Uiso 1 1 calc R U . . .
H30F H 0.205984 0.616636 -0.000852 0.257 Uiso 1 1 calc R U . . .
C31B C 0.3827(4) 0.4566(4) 0.1681(2) 0.055(2) Uani 1 1 d . . . . .
H31C H 0.406567 0.485210 0.142824 0.066 Uiso 1 1 calc R U . . .
H31D H 0.430245 0.452174 0.188125 0.066 Uiso 1 1 calc R U . . .
C32B C 0.3712(10) 0.3889(6) 0.1570(6) 0.307(15) Uani 1 1 d . . . . .
H32C H 0.433941 0.364576 0.148074 0.368 Uiso 1 1 calc R U . . .
H32D H 0.337900 0.395633 0.131532 0.368 Uiso 1 1 calc R U . . .
C33B C 0.3224(7) 0.3345(5) 0.1863(4) 0.130(6) Uani 1 1 d . . . . .
H33C H 0.265291 0.358344 0.201815 0.156 Uiso 1 1 calc R U . . .
H33D H 0.363599 0.310123 0.206596 0.156 Uiso 1 1 calc R U . . .
C34B C 0.2993(9) 0.2799(9) 0.1552(5) 0.204(8) Uani 1 1 d . . . . .
H34D H 0.278245 0.306978 0.130119 0.306 Uiso 1 1 calc R U . . .
H34E H 0.250012 0.251721 0.168759 0.306 Uiso 1 1 calc R U . . .
H34F H 0.354881 0.246545 0.147073 0.306 Uiso 1 1 calc R U . . .
C35B C 0.2620(4) 0.5400(3) 0.39415(19) 0.0351(14) Uani 1 1 d . . . . .
H35C H 0.326514 0.533856 0.380290 0.042 Uiso 1 1 calc R U . . .
H35D H 0.223025 0.513783 0.378140 0.042 Uiso 1 1 calc R U . . .
C36B C 0.2592(4) 0.5080(4) 0.4392(2) 0.0493(18) Uani 1 1 d . . . . .
H36C H 0.305693 0.529670 0.453387 0.059 Uiso 1 1 calc R U . . .
H36D H 0.278120 0.454688 0.438512 0.059 Uiso 1 1 calc R U . . .
C37B C 0.1636(5) 0.5206(5) 0.4659(2) 0.061(2) Uani 1 1 d . . . . .
H37C H 0.168647 0.497035 0.494325 0.073 Uiso 1 1 calc R U . . .
H37D H 0.147174 0.573799 0.469187 0.073 Uiso 1 1 calc R U . . .
C38B C 0.0851(9) 0.4898(8) 0.4464(4) 0.168(6) Uani 1 1 d . . . . .
H38D H 0.077829 0.514474 0.418765 0.253 Uiso 1 1 calc R U . . .
H38E H 0.026803 0.498392 0.464781 0.253 Uiso 1 1 calc R U . . .
H38F H 0.100753 0.437154 0.443134 0.253 Uiso 1 1 calc R U . . .
C39B C 0.2564(5) 0.7445(4) 0.44058(19) 0.0471(18) Uani 1 1 d . . . . .
H39C H 0.322933 0.740050 0.429463 0.057 Uiso 1 1 calc R U . . .
H39D H 0.242100 0.697238 0.454834 0.057 Uiso 1 1 calc R U . . .
C40B C 0.2343(7) 0.8075(6) 0.4721(3) 0.095(3) Uani 1 1 d . . . . .
H40C H 0.166604 0.813898 0.480808 0.114 Uiso 1 1 calc R U . . .
H40D H 0.265908 0.793006 0.497526 0.114 Uiso 1 1 calc R U . . .
C41B C 0.2629(7) 0.8766(6) 0.4547(3) 0.111(4) Uani 1 1 d . . . . .
H41C H 0.233512 0.890482 0.428629 0.133 Uiso 1 1 calc R U . . .
H41D H 0.331114 0.871269 0.447335 0.133 Uiso 1 1 calc R U . . .
C42B C 0.2349(6) 0.9397(5) 0.4871(3) 0.090(3) Uani 1 1 d . . . . .
H42D H 0.167074 0.949780 0.491499 0.135 Uiso 1 1 calc R U . . .
H42E H 0.261680 0.984239 0.475837 0.135 Uiso 1 1 calc R U . . .
H42F H 0.258569 0.923959 0.514007 0.135 Uiso 1 1 calc R U . . .
O1B O 0.2137(3) 1.0214(2) 0.23416(13) 0.0345(10) Uani 1 1 d . . . . .
O2B O 0.2395(3) 0.9739(2) 0.15531(13) 0.0397(10) Uani 1 1 d . . . . .
O3B O 0.3023(3) 0.5949(2) 0.12096(12) 0.0392(11) Uani 1 1 d . . . . .
O4B O 0.2971(3) 0.4972(2) 0.18767(13) 0.0375(11) Uani 1 1 d . . . . .
O5B O 0.2275(2) 0.6176(2) 0.39449(12) 0.0318(9) Uani 1 1 d . . . . .
O6B O 0.1979(2) 0.7639(2) 0.40618(12) 0.0321(10) Uani 1 1 d . . . . .
Se1B Se 0.22477(5) 0.89864(4) 0.32844(2) 0.02751(17) Uani 0.6667 1 d . . P D 1
Se2B Se 0.29222(5) 0.79194(5) 0.13080(2) 0.03338(19) Uani 0.6667 1 d . . P E 1
Se3B Se 0.28671(5) 0.54265(4) 0.29082(2) 0.03162(18) Uani 0.6667 1 d . . P F 1
S1B S 0.22477(5) 0.89864(4) 0.32844(2) 0.02751(17) Uani 0.3333 1 d . . P D 2
S2B S 0.29222(5) 0.79194(5) 0.13080(2) 0.03338(19) Uani 0.3333 1 d . . P E 2
S3B S 0.28671(5) 0.54265(4) 0.29082(2) 0.03162(18) Uani 0.3333 1 d . . P F 2
C1C C 0.5373(3) 0.8155(3) 0.23905(16) 0.0242(12) Uani 1 1 d . . . . .
C2C C 0.5535(3) 0.7587(3) 0.20915(16) 0.0235(12) Uani 1 1 d . . . . .
C3C C 0.5601(3) 0.6846(3) 0.22376(16) 0.0249(13) Uani 1 1 d . . . . .
C4C C 0.5514(3) 0.6645(3) 0.26813(17) 0.0263(13) Uani 1 1 d . . . . .
C5C C 0.5349(3) 0.7219(3) 0.29670(17) 0.0290(14) Uani 1 1 d . . . . .
C6C C 0.5294(3) 0.7963(3) 0.28290(17) 0.0270(13) Uani 1 1 d . . . . .
C7C C 0.5452(3) 0.7818(3) 0.16633(17) 0.0273(13) Uani 1 1 d . . . . .
C8C C 0.5481(3) 0.7230(3) 0.13840(17) 0.0287(13) Uani 1 1 d . . . . .
C9C C 0.5545(3) 0.6460(3) 0.15357(17) 0.0281(14) Uani 1 1 d . . . . .
C10C C 0.5586(3) 0.6272(3) 0.19690(17) 0.0268(13) Uani 1 1 d . . . . .
C11C C 0.5427(3) 0.5906(3) 0.28064(17) 0.0253(13) Uani 1 1 d . . . . .
C12C C 0.5188(3) 0.5743(3) 0.32438(18) 0.0273(13) Uani 1 1 d . . . . .
C13C C 0.5025(3) 0.6327(3) 0.35435(17) 0.0260(13) Uani 1 1 d . . . . .
C14C C 0.5085(3) 0.7063(3) 0.34030(16) 0.0244(12) Uani 1 1 d . . . . .
C15C C 0.4964(3) 0.8495(3) 0.31339(17) 0.0272(13) Uani 1 1 d . . . . .
C16C C 0.4748(4) 0.9236(3) 0.29751(18) 0.0301(14) Uani 1 1 d . . . . .
C17C C 0.4847(4) 0.9435(3) 0.25265(17) 0.0269(13) Uani 1 1 d . . . . .
C18C C 0.5143(3) 0.8879(3) 0.22287(16) 0.0246(13) Uani 1 1 d . . . . .
C19C C 0.5547(4) 0.8032(4) 0.07363(18) 0.0422(16) Uani 1 1 d . . . . .
H19E H 0.610509 0.820912 0.082707 0.051 Uiso 1 1 calc R U . . .
H19F H 0.500798 0.839906 0.080556 0.051 Uiso 1 1 calc R U . . .
C20C C 0.5688(6) 0.7925(5) 0.0263(2) 0.067(2) Uani 1 1 d . . . . .
H20E H 0.582426 0.839510 0.011467 0.080 Uiso 1 1 calc R U . . .
H20F H 0.623669 0.756392 0.020045 0.080 Uiso 1 1 calc R U . . .
C21C C 0.4872(8) 0.7669(7) 0.0090(3) 0.136(5) Uani 1 1 d . . . . .
H21E H 0.433263 0.804664 0.012893 0.163 Uiso 1 1 calc R U . . .
H21F H 0.470441 0.721559 0.024816 0.163 Uiso 1 1 calc R U . . .
C22C C 0.5088(12) 0.7520(9) -0.0381(3) 0.221(9) Uani 1 1 d . . . . .
H22G H 0.512956 0.798432 -0.054430 0.331 Uiso 1 1 calc R U . . .
H22H H 0.459195 0.726933 -0.047021 0.331 Uiso 1 1 calc R U . . .
H22I H 0.568030 0.720975 -0.042639 0.331 Uiso 1 1 calc R U . . .
C23C C 0.6267(5) 0.5799(4) 0.0920(2) 0.049(2) Uani 1 1 d . . . . .
H23E H 0.679817 0.604656 0.098388 0.059 Uiso 1 1 calc R U . . .
H23F H 0.607210 0.600905 0.064776 0.059 Uiso 1 1 calc R U . . .
C24C C 0.6547(10) 0.5004(6) 0.0892(4) 0.168(7) Uani 1 1 d . . . . .
H24E H 0.640371 0.493478 0.060328 0.201 Uiso 1 1 calc R U . . .
H24F H 0.723144 0.499777 0.086315 0.201 Uiso 1 1 calc R U . . .
C25C C 0.6476(14) 0.4442(8) 0.1036(7) 0.328(18) Uani 1 1 d . . . . .
H25E H 0.579844 0.442815 0.104026 0.394 Uiso 1 1 calc R U . . .
H25F H 0.656163 0.452057 0.133160 0.394 Uiso 1 1 calc R U . . .
C26C C 0.6807(8) 0.3644(6) 0.1015(4) 0.128(4) Uani 1 1 d . . . . .
H26G H 0.631396 0.338371 0.093102 0.192 Uiso 1 1 calc R U . . .
H26H H 0.696941 0.344879 0.129121 0.192 Uiso 1 1 calc R U . . .
H26I H 0.735565 0.357756 0.080760 0.192 Uiso 1 1 calc R U . . .
C27C C 0.5500(4) 0.4413(3) 0.3203(2) 0.0433(17) Uani 1 1 d . . . . .
H27E H 0.617392 0.445647 0.314826 0.052 Uiso 1 1 calc R U . . .
H27F H 0.525501 0.438395 0.292961 0.052 Uiso 1 1 calc R U . . .
C28C C 0.5339(5) 0.3728(4) 0.3476(2) 0.054(2) Uani 1 1 d . . . . .
H28E H 0.551994 0.379374 0.375812 0.065 Uiso 1 1 calc R U . . .
H28F H 0.575561 0.331299 0.335428 0.065 Uiso 1 1 calc R U . . .
C29C C 0.4336(6) 0.3520(5) 0.3528(3) 0.078(3) Uani 1 1 d . . . . .
H29E H 0.425623 0.316865 0.377255 0.094 Uiso 1 1 calc R U . . .
H29F H 0.389834 0.396428 0.358577 0.094 Uiso 1 1 calc R U . . .
C30C C 0.4097(7) 0.3177(7) 0.3134(4) 0.141(5) Uani 1 1 d . . . . .
H30G H 0.425767 0.349310 0.288472 0.211 Uiso 1 1 calc R U . . .
H30H H 0.343139 0.312589 0.316103 0.211 Uiso 1 1 calc R U . . .
H30I H 0.445124 0.269393 0.310415 0.211 Uiso 1 1 calc R U . . .
C31C C 0.5409(5) 0.5686(4) 0.42013(19) 0.0461(17) Uani 1 1 d . . . . .
H31E H 0.602916 0.565279 0.403687 0.055 Uiso 1 1 calc R U . . .
H31F H 0.521458 0.518605 0.424252 0.055 Uiso 1 1 calc R U . . .
C32C C 0.5467(8) 0.5978(7) 0.4613(3) 0.135(5) Uani 1 1 d . . . . .
H32E H 0.562182 0.553262 0.479130 0.162 Uiso 1 1 calc R U . . .
H32F H 0.604473 0.622092 0.456585 0.162 Uiso 1 1 calc R U . . .
C33C C 0.4945(10) 0.6389(9) 0.4864(4) 0.224(10) Uani 1 1 d . . . . .
H33E H 0.435346 0.616538 0.490077 0.269 Uiso 1 1 calc R U . . .
H33F H 0.481969 0.684901 0.469284 0.269 Uiso 1 1 calc R U . . .
C34C C 0.5022(8) 0.6641(6) 0.5283(3) 0.121(4) Uani 1 1 d . . . . .
H34G H 0.540301 0.626690 0.543762 0.181 Uiso 1 1 calc R U . . .
H34H H 0.440194 0.672546 0.543681 0.181 Uiso 1 1 calc R U . . .
H34I H 0.531382 0.709741 0.525421 0.181 Uiso 1 1 calc R U . . .
C35C C 0.4528(4) 0.9752(4) 0.36683(19) 0.0423(17) Uani 1 1 d . . . . .
H35E H 0.518935 0.959885 0.370280 0.051 Uiso 1 1 calc R U . . .
H35F H 0.415162 0.937659 0.381181 0.051 Uiso 1 1 calc R U . . .
C36C C 0.4219(5) 1.0500(4) 0.3858(2) 0.056(2) Uani 1 1 d . . . . .
H36E H 0.460373 1.086394 0.370654 0.067 Uiso 1 1 calc R U . . .
H36F H 0.435122 1.046486 0.415465 0.067 Uiso 1 1 calc R U . . .
C37C C 0.3190(5) 1.0790(5) 0.3843(2) 0.067(2) Uani 1 1 d . . . . .
H37E H 0.307730 1.089839 0.354543 0.081 Uiso 1 1 calc R U . . .
H37F H 0.280415 1.039988 0.395701 0.081 Uiso 1 1 calc R U . . .
C38C C 0.2877(7) 1.1477(5) 0.4087(3) 0.108(4) Uani 1 1 d . . . . .
H38G H 0.292182 1.136204 0.438737 0.161 Uiso 1 1 calc R U . . .
H38H H 0.223201 1.165012 0.404460 0.161 Uiso 1 1 calc R U . . .
H38I H 0.327572 1.185913 0.398704 0.161 Uiso 1 1 calc R U . . .
C39C C 0.5038(5) 1.0739(4) 0.2510(2) 0.0510(19) Uani 1 1 d . . . . .
H39E H 0.568023 1.055404 0.256388 0.061 Uiso 1 1 calc R U . . .
H39F H 0.470077 1.093453 0.277253 0.061 Uiso 1 1 calc R U . . .
C40C C 0.5047(5) 1.1349(4) 0.2150(2) 0.061(2) Uani 1 1 d . . . . .
H40E H 0.440557 1.147534 0.207537 0.073 Uiso 1 1 calc R U . . .
H40F H 0.524806 1.179233 0.225547 0.073 Uiso 1 1 calc R U . . .
C41C C 0.5674(6) 1.1136(5) 0.1759(3) 0.080(3) Uani 1 1 d . . . . .
H41E H 0.545357 1.071042 0.164172 0.096 Uiso 1 1 calc R U . . .
H41F H 0.631129 1.098659 0.183340 0.096 Uiso 1 1 calc R U . . .
C42C C 0.5696(7) 1.1772(6) 0.1422(3) 0.108(4) Uani 1 1 d . . . . .
H42G H 0.506579 1.192212 0.134856 0.162 Uiso 1 1 calc R U . . .
H42H H 0.609737 1.161069 0.117085 0.162 Uiso 1 1 calc R U . . .
H42I H 0.593883 1.218639 0.153299 0.162 Uiso 1 1 calc R U . . .
O1C O 0.5386(3) 0.7328(2) 0.09508(12) 0.0369(11) Uani 1 1 d . . . . .
O2C O 0.5489(3) 0.5913(2) 0.12556(12) 0.0347(10) Uani 1 1 d . . . . .
O3C O 0.5030(2) 0.5050(2) 0.34177(12) 0.0326(10) Uani 1 1 d . . . . .
O4C O 0.4741(2) 0.6156(2) 0.39671(11) 0.0319(10) Uani 1 1 d . . . . .
O5C O 0.4395(2) 0.9832(2) 0.32226(12) 0.0336(10) Uani 1 1 d . . . . .
O6C O 0.4563(3) 1.0145(2) 0.23688(13) 0.0349(10) Uani 1 1 d . . . . .
Se1C Se 0.52041(5) 0.88801(4) 0.16227(2) 0.03126(18) Uani 0.6667 1 d . . P G 1
Se2C Se 0.55347(5) 0.53640(4) 0.22929(2) 0.03024(18) Uani 0.6667 1 d . . P H 1
Se3C Se 0.47899(5) 0.79777(4) 0.36817(2) 0.03001(18) Uani 0.6667 1 d . . P I 1
S1C S 0.52041(5) 0.88801(4) 0.16227(2) 0.03126(18) Uani 0.3333 1 d . . P G 2
S2C S 0.55347(5) 0.53640(4) 0.22929(2) 0.03024(18) Uani 0.3333 1 d . . P H 2
S3C S 0.47899(5) 0.79777(4) 0.36817(2) 0.03001(18) Uani 0.3333 1 d . . P I 2
C1D C 0.8078(3) 0.7247(3) 0.21064(17) 0.0235(12) Uani 1 1 d . . . . .
C2D C 0.8076(3) 0.6706(3) 0.24476(17) 0.0241(12) Uani 1 1 d . . . . .
C3D C 0.7924(3) 0.6932(3) 0.28640(17) 0.0255(13) Uani 1 1 d . . . . .
C4D C 0.7797(3) 0.7700(3) 0.29440(17) 0.0263(13) Uani 1 1 d . . . . .
C5D C 0.7801(3) 0.8228(3) 0.26059(16) 0.0231(12) Uani 1 1 d . . . . .
C6D C 0.7949(3) 0.8005(3) 0.21783(17) 0.0246(13) Uani 1 1 d . . . . .
C7D C 0.8045(3) 0.5968(3) 0.23485(17) 0.0255(13) Uani 1 1 d . . . . .
C8D C 0.7891(3) 0.5452(3) 0.26947(19) 0.0283(13) Uani 1 1 d . . . . .
C9D C 0.7734(4) 0.5685(3) 0.31239(18) 0.0287(13) Uani 1 1 d . . . . .
C10D C 0.7735(3) 0.6437(3) 0.32072(17) 0.0285(13) Uani 1 1 d . . . . .
C11D C 0.7492(3) 0.7887(3) 0.33698(16) 0.0260(13) Uani 1 1 d . . . . .
C12D C 0.7218(3) 0.8655(3) 0.34361(18) 0.0278(14) Uani 1 1 d . . . . .
C13D C 0.7222(4) 0.9192(3) 0.30821(18) 0.0288(13) Uani 1 1 d . . . . .
C14D C 0.7495(3) 0.8971(3) 0.26674(17) 0.0261(13) Uani 1 1 d . . . . .
C15D C 0.7779(3) 0.8546(3) 0.18598(17) 0.0264(13) Uani 1 1 d . . . . .
C16D C 0.7772(4) 0.8307(3) 0.14456(18) 0.0305(14) Uani 1 1 d . . . . .
C17D C 0.7912(4) 0.7522(4) 0.13666(18) 0.0313(15) Uani 1 1 d . . . . .
C18D C 0.8040(3) 0.6989(3) 0.17019(17) 0.0269(13) Uani 1 1 d . . . . .
C19D C 0.8226(4) 0.4362(3) 0.22732(19) 0.0362(15) Uani 1 1 d . . . . .
H19G H 0.881319 0.456068 0.216157 0.043 Uiso 1 1 calc R U . . .
H19H H 0.778201 0.446108 0.205968 0.043 Uiso 1 1 calc R U . . .
C20D C 0.8403(5) 0.3531(4) 0.2379(2) 0.050(2) Uani 1 1 d . . . . .
H20G H 0.865464 0.328653 0.211657 0.060 Uiso 1 1 calc R U . . .
H20H H 0.888747 0.344800 0.257411 0.060 Uiso 1 1 calc R U . . .
C21D C 0.7558(6) 0.3165(5) 0.2575(3) 0.088(3) Uani 1 1 d . . . . .
H21G H 0.776588 0.264724 0.265089 0.106 Uiso 1 1 calc R U . . .
H21H H 0.731306 0.340507 0.283868 0.106 Uiso 1 1 calc R U . . .
C22D C 0.6813(7) 0.3178(7) 0.2320(4) 0.126(5) Uani 1 1 d . . . . .
H22J H 0.659164 0.368709 0.224385 0.188 Uiso 1 1 calc R U . . .
H22K H 0.630351 0.293952 0.247654 0.188 Uiso 1 1 calc R U . . .
H22L H 0.703344 0.291814 0.206336 0.188 Uiso 1 1 calc R U . . .
C23D C 0.8289(5) 0.4679(5) 0.3590(3) 0.071(2) Uani 1 1 d . . . . .
H23G H 0.869603 0.495660 0.373159 0.085 Uiso 1 1 calc R U . . .
H23H H 0.866190 0.445062 0.334459 0.085 Uiso 1 1 calc R U . . .
C24D C 0.7901(9) 0.4093(10) 0.3892(6) 0.207(9) Uani 1 1 d . . . . .
H24G H 0.745194 0.385238 0.375443 0.248 Uiso 1 1 calc R U . . .
H24H H 0.756190 0.432831 0.414293 0.248 Uiso 1 1 calc R U . . .
C25D C 0.8672(11) 0.3500(14) 0.4036(7) 0.271(13) Uani 1 1 d . . . . .
H25G H 0.891847 0.315935 0.381242 0.325 Uiso 1 1 calc R U . . .
H25H H 0.918845 0.371751 0.413887 0.325 Uiso 1 1 calc R U . . .
C26D C 0.8132(17) 0.3180(17) 0.4351(8) 0.364(18) Uani 1 1 d . . . . .
H26J H 0.770662 0.355762 0.449726 0.546 Uiso 1 1 calc R U . . .
H26K H 0.852547 0.291249 0.455039 0.546 Uiso 1 1 calc R U . . .
H26L H 0.777212 0.283935 0.423434 0.546 Uiso 1 1 calc R U . . .
C27D C 0.7166(4) 0.8507(4) 0.42006(17) 0.0350(15) Uani 1 1 d . . . . .
H27G H 0.782737 0.830440 0.415832 0.042 Uiso 1 1 calc R U . . .
H27H H 0.678255 0.809418 0.425897 0.042 Uiso 1 1 calc R U . . .
C28D C 0.7001(4) 0.9020(4) 0.45715(19) 0.0430(17) Uani 1 1 d . . . . .
H28G H 0.723673 0.875064 0.482128 0.052 Uiso 1 1 calc R U . . .
H28H H 0.737073 0.943824 0.449973 0.052 Uiso 1 1 calc R U . . .
C29D C 0.5982(5) 0.9322(4) 0.4689(2) 0.054(2) Uani 1 1 d . . . . .
H29G H 0.595682 0.967454 0.491187 0.065 Uiso 1 1 calc R U . . .
H29H H 0.574681 0.959434 0.443972 0.065 Uiso 1 1 calc R U . . .
C30D C 0.5337(5) 0.8740(5) 0.4842(3) 0.077(3) Uani 1 1 d . . . . .
H30J H 0.535284 0.838892 0.462354 0.116 Uiso 1 1 calc R U . . .
H30K H 0.470174 0.897512 0.490359 0.116 Uiso 1 1 calc R U . . .
H30L H 0.554296 0.848391 0.509773 0.116 Uiso 1 1 calc R U . . .
C31D C 0.7552(6) 1.0379(5) 0.3237(4) 0.115(5) Uani 1 1 d . . . . .
H31G H 0.798268 1.042019 0.297603 0.138 Uiso 1 1 calc R U . . .
H31H H 0.791699 1.014912 0.346135 0.138 Uiso 1 1 calc R U . . .
C32D C 0.7153(10) 1.1113(7) 0.3355(4) 0.147(6) Uani 1 1 d . . . . .
H32G H 0.661321 1.128119 0.319910 0.176 Uiso 1 1 calc R U . . .
H32H H 0.762070 1.146519 0.329125 0.176 Uiso 1 1 calc R U . . .
C33D C 0.6853(9) 1.1052(8) 0.3827(4) 0.153(6) Uani 1 1 d . . . . .
H33G H 0.645863 1.064581 0.388544 0.183 Uiso 1 1 calc R U . . .
H33H H 0.741203 1.092373 0.397547 0.183 Uiso 1 1 calc R U . . .
C34D C 0.6320(9) 1.1744(7) 0.4004(4) 0.153(6) Uani 1 1 d . . . . .
H34J H 0.673500 1.212856 0.398895 0.230 Uiso 1 1 calc R U . . .
H34K H 0.607906 1.164282 0.429726 0.230 Uiso 1 1 calc R U . . .
H34L H 0.580103 1.190543 0.383898 0.230 Uiso 1 1 calc R U . . .
C35D C 0.7718(4) 0.9528(4) 0.11009(19) 0.0400(16) Uani 1 1 d . . . . .
H35G H 0.831475 0.958130 0.120839 0.048 Uiso 1 1 calc R U . . .
H35H H 0.720931 0.977623 0.129060 0.048 Uiso 1 1 calc R U . . .
C36D C 0.7708(6) 0.9874(5) 0.0659(2) 0.067(2) Uani 1 1 d . . . . .
H36G H 0.820087 0.960533 0.047030 0.081 Uiso 1 1 calc R U . . .
H36H H 0.785372 1.038565 0.065953 0.081 Uiso 1 1 calc R U . . .
C37D C 0.6755(12) 0.9870(8) 0.0480(4) 0.169(8) Uani 1 1 d . . . . .
H37G H 0.692445 0.961685 0.021400 0.203 Uiso 1 1 calc R U . . .
H37H H 0.643318 0.951693 0.067417 0.203 Uiso 1 1 calc R U . . .
C38D C 0.6191(14) 1.0289(12) 0.0405(12) 0.44(3) Uani 1 1 d . . . . .
H38J H 0.560036 1.015401 0.054909 0.665 Uiso 1 1 calc R U . . .
H38K H 0.615986 1.032502 0.010101 0.665 Uiso 1 1 calc R U . . .
H38L H 0.631097 1.076212 0.049920 0.665 Uiso 1 1 calc R U . . .
C39D C 0.8551(5) 0.7485(4) 0.0625(2) 0.063(2) Uani 1 1 d . . . . .
H39G H 0.916798 0.740822 0.073107 0.075 Uiso 1 1 calc R U . . .
H39H H 0.843086 0.800673 0.053131 0.075 Uiso 1 1 calc R U . . .
C40D C 0.8538(7) 0.7006(8) 0.0263(3) 0.123(5) Uani 1 1 d D . . . .
H40G H 0.887929 0.719892 0.000185 0.148 Uiso 1 1 calc R U . . .
H40H H 0.789701 0.694313 0.021061 0.148 Uiso 1 1 calc R U . . .
C41D C 0.9080(10) 0.6247(10) 0.0448(4) 0.178(7) Uani 1 1 d D . . . .
H41G H 0.974044 0.629674 0.047026 0.214 Uiso 1 1 calc R U . . .
H41H H 0.877707 0.608693 0.072528 0.214 Uiso 1 1 calc R U . . .
C42D C 0.8981(15) 0.5756(12) 0.0129(5) 0.355(19) Uani 1 1 d D . . . .
H42J H 0.867020 0.602758 -0.009705 0.532 Uiso 1 1 calc R U . . .
H42K H 0.860938 0.536963 0.025205 0.532 Uiso 1 1 calc R U . . .
H42L H 0.959597 0.553667 0.001558 0.532 Uiso 1 1 calc R U . . .
O1D O 0.7839(3) 0.4701(2) 0.26672(12) 0.0346(10) Uani 1 1 d . . . . .
O2D O 0.7501(3) 0.5177(2) 0.34501(13) 0.0366(10) Uani 1 1 d . . . . .
O3D O 0.6908(2) 0.8937(2) 0.38272(12) 0.0325(10) Uani 1 1 d . . . . .
O4D O 0.6864(3) 0.9913(2) 0.31691(13) 0.0360(10) Uani 1 1 d . . . . .
O5D O 0.7597(3) 0.8760(2) 0.10897(12) 0.0356(10) Uani 1 1 d . . . . .
O6D O 0.7826(3) 0.7295(2) 0.09615(12) 0.0344(10) Uani 1 1 d . . . . .
Se1D Se 0.80964(5) 0.59390(4) 0.17353(2) 0.03053(18) Uani 0.6667 1 d . . P J 1
Se2D Se 0.74231(5) 0.69671(4) 0.37142(2) 0.02728(17) Uani 0.6667 1 d . . P K 1
Se3D Se 0.74514(5) 0.94857(4) 0.21254(2) 0.03242(19) Uani 0.6667 1 d . . P L 1
S1D S 0.80964(5) 0.59390(4) 0.17353(2) 0.03053(18) Uani 0.3333 1 d . . P J 2
S2D S 0.74231(5) 0.69671(4) 0.37142(2) 0.02728(17) Uani 0.3333 1 d . . P K 2
S3D S 0.74514(5) 0.94857(4) 0.21254(2) 0.03242(19) Uani 0.3333 1 d . . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A C6A 1.383(7) . ?
C1A C18A 1.384(8) . ?
C1A C2A 1.420(7) . ?
C2A C3A 1.380(8) . ?
C2A C7A 1.395(7) . ?
C3A C10A 1.386(7) . ?
C3A C4A 1.406(7) . ?
C4A C11A 1.371(8) . ?
C4A C5A 1.408(7) . ?
C5A C14A 1.392(8) . ?
C5A C6A 1.397(8) . ?
C6A C15A 1.397(6) . ?
C7A C8A 1.399(7) . ?
C7A S1A 1.919(6) . ?
C7A Se1A 1.919(6) . ?
C8A O1A 1.377(6) . ?
C8A C9A 1.414(8) . ?
C9A O2A 1.396(6) . ?
C9A C10A 1.405(7) . ?
C10A S2A 1.886(6) . ?
C10A Se2A 1.886(6) . ?
C11A C12A 1.402(8) . ?
C11A S2A 1.925(5) . ?
C11A Se2A 1.925(5) . ?
C12A O3A 1.352(7) . ?
C12A C13A 1.451(8) . ?
C13A O4A 1.363(7) . ?
C13A C14A 1.390(8) . ?
C14A S3A 1.898(5) . ?
C14A Se3A 1.898(5) . ?
C15A C16A 1.418(8) . ?
C15A S3A 1.908(6) . ?
C15A Se3A 1.908(6) . ?
C16A O5A 1.374(6) . ?
C16A C17A 1.420(8) . ?
C17A O6A 1.362(6) . ?
C17A C18A 1.414(7) . ?
C18A S1A 1.898(5) . ?
C18A Se1A 1.898(5) . ?
C19A O1A 1.427(7) . ?
C19A C20A 1.498(8) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.535(8) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A C22A 1.494(8) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A O2A 1.441(7) . ?
C23A C24A 1.491(9) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.403(11) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.545(13) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A O3A 1.428(7) . ?
C27A C28A 1.482(10) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.523(14) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.12(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9701 . ?
C30A H30B 0.9697 . ?
C30A H30C 0.9695 . ?
C31A O4A 1.453(7) . ?
C31A C32A 1.465(11) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.37(2) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A C34A 1.246(17) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A O5A 1.422(6) . ?
C35A C36A 1.511(8) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A C37A 1.528(9) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C37A C38A 1.470(11) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A O6A 1.433(7) . ?
C39A C40A 1.521(9) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C40A C41A 1.480(9) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.520(11) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C1B C6B 1.380(7) . ?
C1B C18B 1.384(7) . ?
C1B C2B 1.414(8) . ?
C2B C3B 1.395(7) . ?
C2B C7B 1.395(7) . ?
C3B C10B 1.387(8) . ?
C3B C4B 1.406(7) . ?
C4B C5B 1.377(8) . ?
C4B C11B 1.393(7) . ?
C5B C14B 1.395(7) . ?
C5B C6B 1.421(7) . ?
C6B C15B 1.382(8) . ?
C7B C8B 1.409(8) . ?
C7B S1B 1.919(5) . ?
C7B Se1B 1.919(5) . ?
C8B O1B 1.369(7) . ?
C8B C9B 1.441(7) . ?
C9B O2B 1.362(7) . ?
C9B C10B 1.410(8) . ?
C10B S2B 1.890(5) . ?
C10B Se2B 1.890(5) . ?
C11B C12B 1.419(8) . ?
C11B S2B 1.907(6) . ?
C11B Se2B 1.907(6) . ?
C12B O3B 1.370(6) . ?
C12B C13B 1.414(9) . ?
C13B O4B 1.388(6) . ?
C13B C14B 1.400(7) . ?
C14B S3B 1.875(6) . ?
C14B Se3B 1.875(6) . ?
C15B C16B 1.409(7) . ?
C15B S3B 1.913(5) . ?
C15B Se3B 1.913(5) . ?
C16B O5B 1.371(7) . ?
C16B C17B 1.413(8) . ?
C17B O6B 1.385(6) . ?
C17B C18B 1.401(8) . ?
C18B S1B 1.896(6) . ?
C18B Se1B 1.896(6) . ?
C19B O1B 1.424(6) . ?
C19B C20B 1.505(9) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.522(10) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B C22B 1.516(9) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B O2B 1.437(7) . ?
C23B C24B 1.437(14) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.376(15) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.60(2) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B O3B 1.422(7) . ?
C27B C28B 1.518(8) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.435(9) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.642(16) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B C32B 1.326(11) . ?
C31B O4B 1.444(6) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.480(15) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B C34B 1.517(16) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B O5B 1.430(7) . ?
C35B C36B 1.492(9) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B C37B 1.520(8) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37B C38B 1.514(13) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B O6B 1.443(7) . ?
C39B C40B 1.535(10) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40B C41B 1.414(12) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.562(11) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C1C C18C 1.388(8) . ?
C1C C6C 1.394(7) . ?
C1C C2C 1.415(7) . ?
C2C C3C 1.382(8) . ?
C2C C7C 1.397(8) . ?
C3C C10C 1.379(6) . ?
C3C C4C 1.413(7) . ?
C4C C11C 1.383(8) . ?
C4C C5C 1.394(7) . ?
C5C C6C 1.381(8) . ?
C5C C14C 1.398(7) . ?
C6C C15C 1.402(7) . ?
C7C C8C 1.412(7) . ?
C7C S1C 1.906(6) . ?
C7C Se1C 1.906(6) . ?
C8C O1C 1.381(6) . ?
C8C C9C 1.436(8) . ?
C9C O2C 1.378(6) . ?
C9C C10C 1.389(8) . ?
C10C S2C 1.877(6) . ?
C10C Se2C 1.877(6) . ?
C11C C12C 1.398(7) . ?
C11C S2C 1.919(5) . ?
C11C Se2C 1.919(5) . ?
C12C O3C 1.364(7) . ?
C12C C13C 1.438(7) . ?
C13C O4C 1.372(6) . ?
C13C C14C 1.382(8) . ?
C14C S3C 1.898(5) . ?
C14C Se3C 1.898(5) . ?
C15C C16C 1.411(8) . ?
C15C S3C 1.910(6) . ?
C15C Se3C 1.910(6) . ?
C16C O5C 1.379(6) . ?
C16C C17C 1.427(8) . ?
C17C O6C 1.378(7) . ?
C17C C18C 1.410(7) . ?
C18C S1C 1.895(5) . ?
C18C Se1C 1.895(5) . ?
C19C O1C 1.430(7) . ?
C19C C20C 1.500(8) . ?
C19C H19E 0.9700 . ?
C19C H19F 0.9700 . ?
C20C C21C 1.472(10) . ?
C20C H20E 0.9700 . ?
C20C H20F 0.9700 . ?
C21C C22C 1.509(13) . ?
C21C H21E 0.9700 . ?
C21C H21F 0.9700 . ?
C22C H22G 0.9600 . ?
C22C H22H 0.9600 . ?
C22C H22I 0.9600 . ?
C23C O2C 1.447(6) . ?
C23C C24C 1.449(12) . ?
C23C H23E 0.9700 . ?
C23C H23F 0.9700 . ?
C24C C25C 1.095(15) . ?
C24C H24E 0.9700 . ?
C24C H24F 0.9700 . ?
C25C C26C 1.466(15) . ?
C25C H25E 0.9700 . ?
C25C H25F 0.9700 . ?
C26C H26G 0.9600 . ?
C26C H26H 0.9600 . ?
C26C H26I 0.9600 . ?
C27C O3C 1.429(6) . ?
C27C C28C 1.484(9) . ?
C27C H27E 0.9700 . ?
C27C H27F 0.9700 . ?
C28C C29C 1.511(9) . ?
C28C H28E 0.9700 . ?
C28C H28F 0.9700 . ?
C29C C30C 1.509(11) . ?
C29C H29E 0.9700 . ?
C29C H29F 0.9700 . ?
C30C H30G 0.9600 . ?
C30C H30H 0.9600 . ?
C30C H30I 0.9600 . ?
C31C O4C 1.439(7) . ?
C31C C32C 1.441(10) . ?
C31C H31E 0.9700 . ?
C31C H31F 0.9700 . ?
C32C C33C 1.240(12) . ?
C32C H32E 0.9700 . ?
C32C H32F 0.9700 . ?
C33C C34C 1.439(11) . ?
C33C H33E 0.9700 . ?
C33C H33F 0.9700 . ?
C34C H34G 0.9600 . ?
C34C H34H 0.9600 . ?
C34C H34I 0.9600 . ?
C35C O5C 1.431(7) . ?
C35C C36C 1.507(8) . ?
C35C H35E 0.9700 . ?
C35C H35F 0.9700 . ?
C36C C37C 1.508(9) . ?
C36C H36E 0.9700 . ?
C36C H36F 0.9700 . ?
C37C C38C 1.496(9) . ?
C37C H37E 0.9700 . ?
C37C H37F 0.9700 . ?
C38C H38G 0.9600 . ?
C38C H38H 0.9600 . ?
C38C H38I 0.9600 . ?
C39C O6C 1.451(6) . ?
C39C C40C 1.527(10) . ?
C39C H39E 0.9700 . ?
C39C H39F 0.9700 . ?
C40C C41C 1.479(10) . ?
C40C H40E 0.9700 . ?
C40C H40F 0.9700 . ?
C41C C42C 1.512(11) . ?
C41C H41E 0.9700 . ?
C41C H41F 0.9700 . ?
C42C H42G 0.9600 . ?
C42C H42H 0.9600 . ?
C42C H42I 0.9600 . ?
C1D C6D 1.388(7) . ?
C1D C18D 1.390(7) . ?
C1D C2D 1.404(8) . ?
C2D C3D 1.381(7) . ?
C2D C7D 1.392(7) . ?
C3D C10D 1.378(8) . ?
C3D C4D 1.410(7) . ?
C4D C5D 1.381(8) . ?
C4D C11D 1.407(7) . ?
C5D C14D 1.380(8) . ?
C5D C6D 1.411(7) . ?
C6D C15D 1.375(8) . ?
C7D C8D 1.400(8) . ?
C7D S1D 1.923(5) . ?
C7D Se1D 1.923(5) . ?
C8D O1D 1.375(6) . ?
C8D C9D 1.422(7) . ?
C9D O2D 1.370(7) . ?
C9D C10D 1.397(8) . ?
C10D S2D 1.892(5) . ?
C10D Se2D 1.892(5) . ?
C11D C12D 1.417(8) . ?
C11D S2D 1.929(6) . ?
C11D Se2D 1.929(6) . ?
C12D O3D 1.366(6) . ?
C12D C13D 1.428(8) . ?
C13D O4D 1.375(7) . ?
C13D C14D 1.385(7) . ?
C14D S3D 1.892(6) . ?
C14D Se3D 1.892(6) . ?
C15D C16D 1.397(7) . ?
C15D S3D 1.922(5) . ?
C15D Se3D 1.922(5) . ?
C16D O5D 1.373(7) . ?
C16D C17D 1.440(8) . ?
C17D O6D 1.384(6) . ?
C17D C18D 1.394(8) . ?
C18D S1D 1.883(6) . ?
C18D Se1D 1.883(6) . ?
C19D O1D 1.438(6) . ?
C19D C20D 1.514(9) . ?
C19D H19G 0.9700 . ?
C19D H19H 0.9700 . ?
C20D C21D 1.496(9) . ?
C20D H20G 0.9700 . ?
C20D H20H 0.9700 . ?
C21D C22D 1.402(13) . ?
C21D H21G 0.9700 . ?
C21D H21H 0.9700 . ?
C22D H22J 0.9600 . ?
C22D H22K 0.9600 . ?
C22D H22L 0.9600 . ?
C23D O2D 1.449(9) . ?
C23D C24D 1.488(15) . ?
C23D H23G 0.9700 . ?
C23D H23H 0.9700 . ?
C24D C25D 1.53(2) . ?
C24D H24G 0.9700 . ?
C24D H24H 0.9700 . ?
C25D C26D 1.33(2) . ?
C25D H25G 0.9700 . ?
C25D H25H 0.9700 . ?
C26D H26J 0.9601 . ?
C26D H26K 0.9601 . ?
C26D H26L 0.9601 . ?
C27D O3D 1.427(7) . ?
C27D C28D 1.514(7) . ?
C27D H27G 0.9700 . ?
C27D H27H 0.9700 . ?
C28D C29D 1.507(8) . ?
C28D H28G 0.9700 . ?
C28D H28H 0.9700 . ?
C29D C30D 1.497(9) . ?
C29D H29G 0.9700 . ?
C29D H29H 0.9700 . ?
C30D H30J 0.9600 . ?
C30D H30K 0.9600 . ?
C30D H30L 0.9600 . ?
C31D O4D 1.406(8) . ?
C31D C32D 1.434(14) . ?
C31D H31G 0.9700 . ?
C31D H31H 0.9700 . ?
C32D C33D 1.496(14) . ?
C32D H32G 0.9700 . ?
C32D H32H 0.9700 . ?
C33D C34D 1.489(14) . ?
C33D H33G 0.9700 . ?
C33D H33H 0.9700 . ?
C34D H34J 0.9600 . ?
C34D H34K 0.9600 . ?
C34D H34L 0.9600 . ?
C35D O5D 1.419(7) . ?
C35D C36D 1.487(9) . ?
C35D H35G 0.9700 . ?
C35D H35H 0.9700 . ?
C36D C37D 1.533(13) . ?
C36D H36G 0.9700 . ?
C36D H36H 0.9700 . ?
C37D C38D 1.08(2) . ?
C37D H37G 0.9700 . ?
C37D H37H 0.9700 . ?
C38D H38J 0.9652 . ?
C38D H38K 0.9651 . ?
C38D H38L 0.9653 . ?
C39D O6D 1.447(6) . ?
C39D C40D 1.473(10) . ?
C39D H39G 0.9700 . ?
C39D H39H 0.9700 . ?
C40D C41D 1.604(17) . ?
C40D H40G 0.9700 . ?
C40D H40H 0.9700 . ?
C41D C42D 1.405(13) . ?
C41D H41G 0.9700 . ?
C41D H41H 0.9700 . ?
C42D H42J 0.9787 . ?
C42D H42K 0.9790 . ?
C42D H42L 0.9783 . ?

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
C6A C1A C18A 122.5(5) . . ?
C6A C1A C2A 120.4(5) . . ?
C18A C1A C2A 116.2(5) . . ?
C3A C2A C7A 122.8(5) . . ?
C3A C2A C1A 119.1(5) . . ?
C7A C2A C1A 117.4(5) . . ?
C2A C3A C10A 122.2(5) . . ?
C2A C3A C4A 121.4(5) . . ?
C10A C3A C4A 115.3(6) . . ?
C11A C4A C3A 118.7(5) . . ?
C11A C4A C5A 121.7(5) . . ?
C3A C4A C5A 118.7(5) . . ?
C14A C5A C6A 117.7(5) . . ?
C14A C5A C4A 120.7(6) . . ?
C6A C5A C4A 120.4(5) . . ?
C1A C6A C5A 120.0(5) . . ?
C1A C6A C15A 122.5(5) . . ?
C5A C6A C15A 116.5(5) . . ?
C2A C7A C8A 115.7(5) . . ?
C2A C7A S1A 107.8(4) . . ?
C8A C7A S1A 135.7(4) . . ?
C2A C7A Se1A 107.8(4) . . ?
C8A C7A Se1A 135.7(4) . . ?
O1A C8A C7A 124.8(5) . . ?
O1A C8A C9A 113.5(4) . . ?
C7A C8A C9A 121.6(5) . . ?
O2A C9A C10A 118.0(5) . . ?
O2A C9A C8A 120.5(5) . . ?
C10A C9A C8A 121.2(5) . . ?
C3A C10A C9A 116.3(5) . . ?
C3A C10A S2A 110.0(4) . . ?
C9A C10A S2A 133.5(4) . . ?
C3A C10A Se2A 110.0(4) . . ?
C9A C10A Se2A 133.5(4) . . ?
C4A C11A C12A 118.8(5) . . ?
C4A C11A S2A 107.5(4) . . ?
C12A C11A S2A 133.1(5) . . ?
C4A C11A Se2A 107.5(4) . . ?
C12A C11A Se2A 133.1(5) . . ?
O3A C12A C11A 126.8(5) . . ?
O3A C12A C13A 113.2(5) . . ?
C11A C12A C13A 119.9(6) . . ?
O4A C13A C14A 119.2(5) . . ?
O4A C13A C12A 120.8(6) . . ?
C14A C13A C12A 119.7(5) . . ?
C13A C14A C5A 119.1(5) . . ?
C13A C14A S3A 132.5(4) . . ?
C5A C14A S3A 108.2(4) . . ?
C13A C14A Se3A 132.5(4) . . ?
C5A C14A Se3A 108.2(4) . . ?
C6A C15A C16A 115.6(5) . . ?
C6A C15A S3A 108.3(4) . . ?
C16A C15A S3A 135.7(4) . . ?
C6A C15A Se3A 108.3(4) . . ?
C16A C15A Se3A 135.7(4) . . ?
O5A C16A C15A 124.2(5) . . ?
O5A C16A C17A 113.4(5) . . ?
C15A C16A C17A 122.2(5) . . ?
O6A C17A C18A 118.0(5) . . ?
O6A C17A C16A 121.9(5) . . ?
C18A C17A C16A 119.8(5) . . ?
C1A C18A C17A 117.4(5) . . ?
C1A C18A S1A 109.5(4) . . ?
C17A C18A S1A 133.0(4) . . ?
C1A C18A Se1A 109.5(4) . . ?
C17A C18A Se1A 133.0(4) . . ?
O1A C19A C20A 109.2(5) . . ?
O1A C19A H19A 109.8 . . ?
C20A C19A H19A 109.8 . . ?
O1A C19A H19B 109.9 . . ?
C20A C19A H19B 109.8 . . ?
H19A C19A H19B 108.3 . . ?
C19A C20A C21A 114.9(5) . . ?
C19A C20A H20A 108.5 . . ?
C21A C20A H20A 108.5 . . ?
C19A C20A H20B 108.5 . . ?
C21A C20A H20B 108.5 . . ?
H20A C20A H20B 107.5 . . ?
C22A C21A C20A 114.3(6) . . ?
C22A C21A H21A 108.7 . . ?
C20A C21A H21A 108.7 . . ?
C22A C21A H21B 108.7 . . ?
C20A C21A H21B 108.7 . . ?
H21A C21A H21B 107.6 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O2A C23A C24A 108.1(6) . . ?
O2A C23A H23A 110.1 . . ?
C24A C23A H23A 110.1 . . ?
O2A C23A H23B 110.1 . . ?
C24A C23A H23B 110.1 . . ?
H23A C23A H23B 108.4 . . ?
C25A C24A C23A 116.3(7) . . ?
C25A C24A H24A 108.2 . . ?
C23A C24A H24A 108.2 . . ?
C25A C24A H24B 108.2 . . ?
C23A C24A H24B 108.2 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A C26A 113.1(9) . . ?
C24A C25A H25A 109.0 . . ?
C26A C25A H25A 108.9 . . ?
C24A C25A H25B 109.0 . . ?
C26A C25A H25B 108.9 . . ?
H25A C25A H25B 107.8 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O3A C27A C28A 108.7(6) . . ?
O3A C27A H27A 110.0 . . ?
C28A C27A H27A 110.0 . . ?
O3A C27A H27B 110.0 . . ?
C28A C27A H27B 110.0 . . ?
H27A C27A H27B 108.3 . . ?
C27A C28A C29A 114.1(8) . . ?
C27A C28A H28A 108.7 . . ?
C29A C28A H28A 108.7 . . ?
C27A C28A H28B 108.7 . . ?
C29A C28A H28B 108.7 . . ?
H28A C28A H28B 107.6 . . ?
C30A C29A C28A 117.3(17) . . ?
C30A C29A H29A 108.0 . . ?
C28A C29A H29A 107.9 . . ?
C30A C29A H29B 108.1 . . ?
C28A C29A H29B 107.9 . . ?
H29A C29A H29B 107.2 . . ?
C29A C30A H30A 111.2 . . ?
C29A C30A H30B 110.8 . . ?
H30A C30A H30B 108.1 . . ?
C29A C30A H30C 110.6 . . ?
H30A C30A H30C 107.9 . . ?
H30B C30A H30C 108.1 . . ?
O4A C31A C32A 108.3(6) . . ?
O4A C31A H31A 110.0 . . ?
C32A C31A H31A 110.0 . . ?
O4A C31A H31B 110.0 . . ?
C32A C31A H31B 110.0 . . ?
H31A C31A H31B 108.4 . . ?
C33A C32A C31A 119.8(15) . . ?
C33A C32A H32A 107.4 . . ?
C31A C32A H32A 107.4 . . ?
C33A C32A H32B 107.4 . . ?
C31A C32A H32B 107.4 . . ?
H32A C32A H32B 106.9 . . ?
C34A C33A C32A 139(2) . . ?
C34A C33A H33A 102.4 . . ?
C32A C33A H33A 102.5 . . ?
C34A C33A H33B 102.4 . . ?
C32A C33A H33B 102.4 . . ?
H33A C33A H33B 104.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O5A C35A C36A 107.9(5) . . ?
O5A C35A H35A 110.1 . . ?
C36A C35A H35A 110.1 . . ?
O5A C35A H35B 110.1 . . ?
C36A C35A H35B 110.1 . . ?
H35A C35A H35B 108.4 . . ?
C35A C36A C37A 113.5(6) . . ?
C35A C36A H36A 108.9 . . ?
C37A C36A H36A 108.9 . . ?
C35A C36A H36B 108.9 . . ?
C37A C36A H36B 108.9 . . ?
H36A C36A H36B 107.7 . . ?
C38A C37A C36A 113.9(8) . . ?
C38A C37A H37A 108.8 . . ?
C36A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
C36A C37A H37B 108.8 . . ?
H37A C37A H37B 107.7 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.4 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O6A C39A C40A 108.7(5) . . ?
O6A C39A H39A 110.0 . . ?
C40A C39A H39A 110.0 . . ?
O6A C39A H39B 110.0 . . ?
C40A C39A H39B 109.9 . . ?
H39A C39A H39B 108.3 . . ?
C41A C40A C39A 116.0(6) . . ?
C41A C40A H40A 108.3 . . ?
C39A C40A H40A 108.3 . . ?
C41A C40A H40B 108.3 . . ?
C39A C40A H40B 108.3 . . ?
H40A C40A H40B 107.4 . . ?
C40A C41A C42A 111.6(7) . . ?
C40A C41A H41A 109.3 . . ?
C42A C41A H41A 109.3 . . ?
C40A C41A H41B 109.3 . . ?
C42A C41A H41B 109.3 . . ?
H41A C41A H41B 108.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C8A O1A C19A 118.9(4) . . ?
C9A O2A C23A 116.3(4) . . ?
C12A O3A C27A 117.5(5) . . ?
C13A O4A C31A 116.2(4) . . ?
C16A O5A C35A 118.0(4) . . ?
C17A O6A C39A 116.1(4) . . ?
C18A Se1A C7A 88.9(2) . . ?
C10A Se2A C11A 88.3(2) . . ?
C14A Se3A C15A 89.0(2) . . ?
C18A S1A C7A 88.9(2) . . ?
C10A S2A C11A 88.3(2) . . ?
C14A S3A C15A 89.0(2) . . ?
C6B C1B C18B 121.6(5) . . ?
C6B C1B C2B 121.2(5) . . ?
C18B C1B C2B 116.3(5) . . ?
C3B C2B C7B 122.6(6) . . ?
C3B C2B C1B 119.0(5) . . ?
C7B C2B C1B 117.5(5) . . ?
C10B C3B C2B 121.7(5) . . ?
C10B C3B C4B 117.3(5) . . ?
C2B C3B C4B 120.3(6) . . ?
C5B C4B C11B 122.9(5) . . ?
C5B C4B C3B 119.8(5) . . ?
C11B C4B C3B 116.5(6) . . ?
C4B C5B C14B 122.4(5) . . ?
C4B C5B C6B 121.0(5) . . ?
C14B C5B C6B 115.9(5) . . ?
C1B C6B C15B 123.4(5) . . ?
C1B C6B C5B 118.6(6) . . ?
C15B C6B C5B 116.9(5) . . ?
C2B C7B C8B 116.2(5) . . ?
C2B C7B S1B 107.7(4) . . ?
C8B C7B S1B 135.6(4) . . ?
C2B C7B Se1B 107.7(4) . . ?
C8B C7B Se1B 135.6(4) . . ?
O1B C8B C7B 125.7(5) . . ?
O1B C8B C9B 112.2(5) . . ?
C7B C8B C9B 122.1(5) . . ?
O2B C9B C10B 120.6(5) . . ?
O2B C9B C8B 120.1(5) . . ?
C10B C9B C8B 119.0(6) . . ?
C3B C10B C9B 118.3(5) . . ?
C3B C10B S2B 108.7(4) . . ?
C9B C10B S2B 132.9(5) . . ?
C3B C10B Se2B 108.7(4) . . ?
C9B C10B Se2B 132.9(5) . . ?
C4B C11B C12B 115.5(5) . . ?
C4B C11B S2B 108.4(4) . . ?
C12B C11B S2B 135.6(4) . . ?
C4B C11B Se2B 108.4(4) . . ?
C12B C11B Se2B 135.6(4) . . ?
O3B C12B C13B 113.7(5) . . ?
O3B C12B C11B 124.8(6) . . ?
C13B C12B C11B 121.5(5) . . ?
O4B C13B C14B 119.0(6) . . ?
O4B C13B C12B 119.7(5) . . ?
C14B C13B C12B 121.2(5) . . ?
C5B C14B C13B 116.5(6) . . ?
C5B C14B S3B 109.6(4) . . ?
C13B C14B S3B 133.8(4) . . ?
C5B C14B Se3B 109.6(4) . . ?
C13B C14B Se3B 133.8(4) . . ?
C6B C15B C16B 115.6(5) . . ?
C6B C15B S3B 108.3(4) . . ?
C16B C15B S3B 135.7(4) . . ?
C6B C15B Se3B 108.3(4) . . ?
C16B C15B Se3B 135.7(4) . . ?
O5B C16B C15B 125.2(5) . . ?
O5B C16B C17B 113.3(5) . . ?
C15B C16B C17B 121.4(5) . . ?
O6B C17B C18B 118.0(5) . . ?
O6B C17B C16B 120.8(5) . . ?
C18B C17B C16B 120.9(5) . . ?
C1B C18B C17B 116.9(5) . . ?
C1B C18B S1B 109.5(4) . . ?
C17B C18B S1B 133.4(4) . . ?
C1B C18B Se1B 109.5(4) . . ?
C17B C18B Se1B 133.4(4) . . ?
O1B C19B C20B 107.4(5) . . ?
O1B C19B H19C 110.2 . . ?
C20B C19B H19C 110.2 . . ?
O1B C19B H19D 110.2 . . ?
C20B C19B H19D 110.2 . . ?
H19C C19B H19D 108.5 . . ?
C19B C20B C21B 115.3(5) . . ?
C19B C20B H20C 108.4 . . ?
C21B C20B H20C 108.4 . . ?
C19B C20B H20D 108.5 . . ?
C21B C20B H20D 108.4 . . ?
H20C C20B H20D 107.5 . . ?
C22B C21B C20B 113.0(7) . . ?
C22B C21B H21C 109.0 . . ?
C20B C21B H21C 109.0 . . ?
C22B C21B H21D 109.0 . . ?
C20B C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O2B C23B C24B 113.7(7) . . ?
O2B C23B H23C 108.8 . . ?
C24B C23B H23C 108.8 . . ?
O2B C23B H23D 108.8 . . ?
C24B C23B H23D 108.8 . . ?
H23C C23B H23D 107.7 . . ?
C25B C24B C23B 119.8(16) . . ?
C25B C24B H24C 107.4 . . ?
C23B C24B H24C 107.4 . . ?
C25B C24B H24D 107.4 . . ?
C23B C24B H24D 107.4 . . ?
H24C C24B H24D 106.9 . . ?
C24B C25B C26B 105.0(16) . . ?
C24B C25B H25C 110.7 . . ?
C26B C25B H25C 110.7 . . ?
C24B C25B H25D 110.8 . . ?
C26B C25B H25D 110.8 . . ?
H25C C25B H25D 108.8 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.4 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O3B C27B C28B 108.0(6) . . ?
O3B C27B H27C 110.1 . . ?
C28B C27B H27C 110.1 . . ?
O3B C27B H27D 110.1 . . ?
C28B C27B H27D 110.1 . . ?
H27C C27B H27D 108.4 . . ?
C29B C28B C27B 116.7(6) . . ?
C29B C28B H28C 108.1 . . ?
C27B C28B H28C 108.1 . . ?
C29B C28B H28D 108.1 . . ?
C27B C28B H28D 108.1 . . ?
H28C C28B H28D 107.3 . . ?
C28B C29B C30B 108.6(10) . . ?
C28B C29B H29C 110.0 . . ?
C30B C29B H29C 110.0 . . ?
C28B C29B H29D 110.0 . . ?
C30B C29B H29D 110.0 . . ?
H29C C29B H29D 108.3 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B O4B 113.9(6) . . ?
C32B C31B H31C 108.7 . . ?
O4B C31B H31C 108.8 . . ?
C32B C31B H31D 108.8 . . ?
O4B C31B H31D 108.8 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B C33B 123.0(13) . . ?
C31B C32B H32C 106.6 . . ?
C33B C32B H32C 106.6 . . ?
C31B C32B H32D 106.6 . . ?
C33B C32B H32D 106.6 . . ?
H32C C32B H32D 106.5 . . ?
C32B C33B C34B 101.8(13) . . ?
C32B C33B H33C 111.4 . . ?
C34B C33B H33C 111.4 . . ?
C32B C33B H33D 111.4 . . ?
C34B C33B H33D 111.4 . . ?
H33C C33B H33D 109.3 . . ?
C33B C34B H34D 109.4 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O5B C35B C36B 109.2(5) . . ?
O5B C35B H35C 109.8 . . ?
C36B C35B H35C 109.8 . . ?
O5B C35B H35D 109.8 . . ?
C36B C35B H35D 109.8 . . ?
H35C C35B H35D 108.3 . . ?
C35B C36B C37B 115.2(6) . . ?
C35B C36B H36C 108.5 . . ?
C37B C36B H36C 108.5 . . ?
C35B C36B H36D 108.5 . . ?
C37B C36B H36D 108.5 . . ?
H36C C36B H36D 107.5 . . ?
C38B C37B C36B 113.0(7) . . ?
C38B C37B H37C 109.0 . . ?
C36B C37B H37C 109.0 . . ?
C38B C37B H37D 109.0 . . ?
C36B C37B H37D 109.0 . . ?
H37C C37B H37D 107.8 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O6B C39B C40B 106.8(6) . . ?
O6B C39B H39C 110.4 . . ?
C40B C39B H39C 110.4 . . ?
O6B C39B H39D 110.4 . . ?
C40B C39B H39D 110.4 . . ?
H39C C39B H39D 108.6 . . ?
C41B C40B C39B 113.4(7) . . ?
C41B C40B H40C 108.9 . . ?
C39B C40B H40C 108.9 . . ?
C41B C40B H40D 108.9 . . ?
C39B C40B H40D 108.9 . . ?
H40C C40B H40D 107.7 . . ?
C40B C41B C42B 111.5(8) . . ?
C40B C41B H41C 109.3 . . ?
C42B C41B H41C 109.3 . . ?
C40B C41B H41D 109.3 . . ?
C42B C41B H41D 109.3 . . ?
H41C C41B H41D 108.0 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C8B O1B C19B 118.0(5) . . ?
C9B O2B C23B 115.0(5) . . ?
C12B O3B C27B 118.8(4) . . ?
C13B O4B C31B 115.2(4) . . ?
C16B O5B C35B 118.5(4) . . ?
C17B O6B C39B 116.5(4) . . ?
C18B Se1B C7B 88.9(2) . . ?
C10B Se2B C11B 89.0(2) . . ?
C14B Se3B C15B 89.0(2) . . ?
C18B S1B C7B 88.9(2) . . ?
C10B S2B C11B 89.0(2) . . ?
C14B S3B C15B 89.0(2) . . ?
C18C C1C C6C 122.6(5) . . ?
C18C C1C C2C 116.8(5) . . ?
C6C C1C C2C 119.8(5) . . ?
C3C C2C C7C 123.3(5) . . ?
C3C C2C C1C 119.6(5) . . ?
C7C C2C C1C 116.2(6) . . ?
C10C C3C C2C 122.3(5) . . ?
C10C C3C C4C 115.7(5) . . ?
C2C C3C C4C 121.1(4) . . ?
C11C C4C C5C 123.0(5) . . ?
C11C C4C C3C 118.0(5) . . ?
C5C C4C C3C 117.9(6) . . ?
C6C C5C C4C 122.1(5) . . ?
C6C C5C C14C 116.7(5) . . ?
C4C C5C C14C 120.4(6) . . ?
C5C C6C C1C 119.5(5) . . ?
C5C C6C C15C 117.6(5) . . ?
C1C C6C C15C 121.5(6) . . ?
C2C C7C C8C 114.6(6) . . ?
C2C C7C S1C 108.9(4) . . ?
C8C C7C S1C 136.2(5) . . ?
C2C C7C Se1C 108.9(4) . . ?
C8C C7C Se1C 136.2(5) . . ?
O1C C8C C7C 124.5(6) . . ?
O1C C8C C9C 113.2(5) . . ?
C7C C8C C9C 122.1(5) . . ?
O2C C9C C10C 119.9(5) . . ?
O2C C9C C8C 119.7(5) . . ?
C10C C9C C8C 120.2(5) . . ?
C3C C10C C9C 117.4(6) . . ?
C3C C10C S2C 109.8(4) . . ?
C9C C10C S2C 132.6(4) . . ?
C3C C10C Se2C 109.8(4) . . ?
C9C C10C Se2C 132.6(4) . . ?
C4C C11C C12C 116.9(5) . . ?
C4C C11C S2C 107.1(4) . . ?
C12C C11C S2C 135.5(4) . . ?
C4C C11C Se2C 107.1(4) . . ?
C12C C11C Se2C 135.5(4) . . ?
O3C C12C C11C 124.4(5) . . ?
O3C C12C C13C 114.7(5) . . ?
C11C C12C C13C 120.8(5) . . ?
O4C C13C C14C 119.8(5) . . ?
O4C C13C C12C 119.5(5) . . ?
C14C C13C C12C 120.5(5) . . ?
C13C C14C C5C 118.3(5) . . ?
C13C C14C S3C 132.7(4) . . ?
C5C C14C S3C 108.9(4) . . ?
C13C C14C Se3C 132.7(4) . . ?
C5C C14C Se3C 108.9(4) . . ?
C6C C15C C16C 116.7(5) . . ?
C6C C15C S3C 107.8(4) . . ?
C16C C15C S3C 135.1(4) . . ?
C6C C15C Se3C 107.8(4) . . ?
C16C C15C Se3C 135.1(4) . . ?
O5C C16C C15C 125.2(5) . . ?
O5C C16C C17C 113.0(5) . . ?
C15C C16C C17C 121.8(5) . . ?
O6C C17C C18C 117.9(5) . . ?
O6C C17C C16C 121.8(5) . . ?
C18C C17C C16C 119.9(6) . . ?
C1C C18C C17C 117.5(5) . . ?
C1C C18C S1C 109.3(4) . . ?
C17C C18C S1C 133.0(5) . . ?
C1C C18C Se1C 109.3(4) . . ?
C17C C18C Se1C 133.0(5) . . ?
O1C C19C C20C 108.0(5) . . ?
O1C C19C H19E 110.1 . . ?
C20C C19C H19E 110.1 . . ?
O1C C19C H19F 110.1 . . ?
C20C C19C H19F 110.1 . . ?
H19E C19C H19F 108.4 . . ?
C21C C20C C19C 114.5(6) . . ?
C21C C20C H20E 108.6 . . ?
C19C C20C H20E 108.6 . . ?
C21C C20C H20F 108.6 . . ?
C19C C20C H20F 108.6 . . ?
H20E C20C H20F 107.6 . . ?
C20C C21C C22C 111.6(9) . . ?
C20C C21C H21E 109.3 . . ?
C22C C21C H21E 109.3 . . ?
C20C C21C H21F 109.3 . . ?
C22C C21C H21F 109.3 . . ?
H21E C21C H21F 108.0 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
O2C C23C C24C 108.8(6) . . ?
O2C C23C H23E 109.9 . . ?
C24C C23C H23E 109.9 . . ?
O2C C23C H23F 109.9 . . ?
C24C C23C H23F 109.9 . . ?
H23E C23C H23F 108.3 . . ?
C25C C24C C23C 146.9(11) . . ?
C25C C24C H24E 100.1 . . ?
C23C C24C H24E 100.1 . . ?
C25C C24C H24F 100.1 . . ?
C23C C24C H24F 100.1 . . ?
H24E C24C H24F 104.2 . . ?
C24C C25C C26C 145.9(12) . . ?
C24C C25C H25E 100.4 . . ?
C26C C25C H25E 100.4 . . ?
C24C C25C H25F 100.4 . . ?
C26C C25C H25F 100.3 . . ?
H25E C25C H25F 104.3 . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
O3C C27C C28C 109.2(5) . . ?
O3C C27C H27E 109.8 . . ?
C28C C27C H27E 109.8 . . ?
O3C C27C H27F 109.8 . . ?
C28C C27C H27F 109.8 . . ?
H27E C27C H27F 108.3 . . ?
C27C C28C C29C 115.6(7) . . ?
C27C C28C H28E 108.4 . . ?
C29C C28C H28E 108.4 . . ?
C27C C28C H28F 108.4 . . ?
C29C C28C H28F 108.4 . . ?
H28E C28C H28F 107.4 . . ?
C30C C29C C28C 112.0(7) . . ?
C30C C29C H29E 109.2 . . ?
C28C C29C H29E 109.2 . . ?
C30C C29C H29F 109.2 . . ?
C28C C29C H29F 109.2 . . ?
H29E C29C H29F 107.9 . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
O4C C31C C32C 110.8(6) . . ?
O4C C31C H31E 109.5 . . ?
C32C C31C H31E 109.5 . . ?
O4C C31C H31F 109.5 . . ?
C32C C31C H31F 109.5 . . ?
H31E C31C H31F 108.1 . . ?
C33C C32C C31C 136.3(10) . . ?
C33C C32C H32E 103.1 . . ?
C31C C32C H32E 103.1 . . ?
C33C C32C H32F 103.1 . . ?
C31C C32C H32F 103.1 . . ?
H32E C32C H32F 105.1 . . ?
C32C C33C C34C 134.1(11) . . ?
C32C C33C H33E 103.7 . . ?
C34C C33C H33E 103.7 . . ?
C32C C33C H33F 103.7 . . ?
C34C C33C H33F 103.7 . . ?
H33E C33C H33F 105.3 . . ?
C33C C34C H34G 109.4 . . ?
C33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
O5C C35C C36C 107.4(6) . . ?
O5C C35C H35E 110.2 . . ?
C36C C35C H35E 110.2 . . ?
O5C C35C H35F 110.2 . . ?
C36C C35C H35F 110.2 . . ?
H35E C35C H35F 108.5 . . ?
C35C C36C C37C 115.8(5) . . ?
C35C C36C H36E 108.3 . . ?
C37C C36C H36E 108.3 . . ?
C35C C36C H36F 108.3 . . ?
C37C C36C H36F 108.3 . . ?
H36E C36C H36F 107.4 . . ?
C38C C37C C36C 114.3(7) . . ?
C38C C37C H37E 108.7 . . ?
C36C C37C H37E 108.7 . . ?
C38C C37C H37F 108.7 . . ?
C36C C37C H37F 108.7 . . ?
H37E C37C H37F 107.6 . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
H38G C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
O6C C39C C40C 106.8(6) . . ?
O6C C39C H39E 110.4 . . ?
C40C C39C H39E 110.4 . . ?
O6C C39C H39F 110.4 . . ?
C40C C39C H39F 110.4 . . ?
H39E C39C H39F 108.6 . . ?
C41C C40C C39C 113.9(7) . . ?
C41C C40C H40E 108.8 . . ?
C39C C40C H40E 108.8 . . ?
C41C C40C H40F 108.8 . . ?
C39C C40C H40F 108.8 . . ?
H40E C40C H40F 107.7 . . ?
C40C C41C C42C 111.7(8) . . ?
C40C C41C H41E 109.3 . . ?
C42C C41C H41E 109.3 . . ?
C40C C41C H41F 109.3 . . ?
C42C C41C H41F 109.3 . . ?
H41E C41C H41F 107.9 . . ?
C41C C42C H42G 109.5 . . ?
C41C C42C H42H 109.5 . . ?
H42G C42C H42H 109.5 . . ?
C41C C42C H42I 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C8C O1C C19C 118.9(4) . . ?
C9C O2C C23C 116.6(4) . . ?
C12C O3C C27C 118.2(4) . . ?
C13C O4C C31C 116.7(4) . . ?
C16C O5C C35C 116.9(5) . . ?
C17C O6C C39C 115.8(5) . . ?
C18C Se1C C7C 88.7(2) . . ?
C10C Se2C C11C 89.0(2) . . ?
C14C Se3C C15C 88.6(2) . . ?
C18C S1C C7C 88.7(2) . . ?
C10C S2C C11C 89.0(2) . . ?
C14C S3C C15C 88.6(2) . . ?
C6D C1D C18D 121.3(6) . . ?
C6D C1D C2D 121.5(5) . . ?
C18D C1D C2D 116.1(5) . . ?
C3D C2D C7D 122.3(5) . . ?
C3D C2D C1D 119.2(5) . . ?
C7D C2D C1D 117.3(5) . . ?
C10D C3D C2D 121.7(5) . . ?
C10D C3D C4D 117.3(5) . . ?
C2D C3D C4D 120.1(5) . . ?
C5D C4D C11D 122.2(5) . . ?
C5D C4D C3D 120.1(5) . . ?
C11D C4D C3D 116.6(5) . . ?
C14D C5D C4D 121.6(5) . . ?
C14D C5D C6D 116.9(5) . . ?
C4D C5D C6D 120.5(5) . . ?
C15D C6D C1D 122.9(5) . . ?
C15D C6D C5D 117.4(5) . . ?
C1D C6D C5D 118.5(5) . . ?
C2D C7D C8D 116.7(5) . . ?
C2D C7D S1D 107.9(4) . . ?
C8D C7D S1D 135.0(4) . . ?
C2D C7D Se1D 107.9(4) . . ?
C8D C7D Se1D 135.0(4) . . ?
O1D C8D C7D 126.0(5) . . ?
O1D C8D C9D 113.0(5) . . ?
C7D C8D C9D 121.0(5) . . ?
O2D C9D C10D 120.3(5) . . ?
O2D C9D C8D 119.2(5) . . ?
C10D C9D C8D 120.3(5) . . ?
C3D C10D C9D 118.0(5) . . ?
C3D C10D S2D 109.5(4) . . ?
C9D C10D S2D 132.4(4) . . ?
C3D C10D Se2D 109.5(4) . . ?
C9D C10D Se2D 132.4(4) . . ?
C4D C11D C12D 116.2(5) . . ?
C4D C11D S2D 107.6(4) . . ?
C12D C11D S2D 135.7(4) . . ?
C4D C11D Se2D 107.6(4) . . ?
C12D C11D Se2D 135.7(4) . . ?
O3D C12D C11D 124.2(6) . . ?
O3D C12D C13D 115.1(5) . . ?
C11D C12D C13D 120.7(5) . . ?
O4D C13D C14D 122.2(6) . . ?
O4D C13D C12D 116.9(5) . . ?
C14D C13D C12D 120.6(5) . . ?
C5D C14D C13D 118.6(6) . . ?
C5D C14D S3D 108.8(4) . . ?
C13D C14D S3D 132.4(5) . . ?
C5D C14D Se3D 108.8(4) . . ?
C13D C14D Se3D 132.4(5) . . ?
C6D C15D C16D 117.2(5) . . ?
C6D C15D S3D 107.8(4) . . ?
C16D C15D S3D 134.5(5) . . ?
C6D C15D Se3D 107.8(4) . . ?
C16D C15D Se3D 134.5(5) . . ?
O5D C16D C15D 125.6(5) . . ?
O5D C16D C17D 114.0(5) . . ?
C15D C16D C17D 120.3(6) . . ?
O6D C17D C18D 119.7(5) . . ?
O6D C17D C16D 119.3(6) . . ?
C18D C17D C16D 120.7(5) . . ?
C1D C18D C17D 117.4(5) . . ?
C1D C18D S1D 109.8(4) . . ?
C17D C18D S1D 132.6(4) . . ?
C1D C18D Se1D 109.8(4) . . ?
C17D C18D Se1D 132.6(4) . . ?
O1D C19D C20D 106.6(5) . . ?
O1D C19D H19G 110.4 . . ?
C20D C19D H19G 110.4 . . ?
O1D C19D H19H 110.4 . . ?
C20D C19D H19H 110.4 . . ?
H19G C19D H19H 108.6 . . ?
C21D C20D C19D 115.6(6) . . ?
C21D C20D H20G 108.4 . . ?
C19D C20D H20G 108.4 . . ?
C21D C20D H20H 108.4 . . ?
C19D C20D H20H 108.4 . . ?
H20G C20D H20H 107.4 . . ?
C22D C21D C20D 116.1(9) . . ?
C22D C21D H21G 108.3 . . ?
C20D C21D H21G 108.3 . . ?
C22D C21D H21H 108.3 . . ?
C20D C21D H21H 108.2 . . ?
H21G C21D H21H 107.4 . . ?
C21D C22D H22J 109.5 . . ?
C21D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C21D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
O2D C23D C24D 108.2(7) . . ?
O2D C23D H23G 110.1 . . ?
C24D C23D H23G 110.0 . . ?
O2D C23D H23H 110.1 . . ?
C24D C23D H23H 110.1 . . ?
H23G C23D H23H 108.4 . . ?
C23D C24D C25D 112.8(12) . . ?
C23D C24D H24G 109.0 . . ?
C25D C24D H24G 109.0 . . ?
C23D C24D H24H 109.0 . . ?
C25D C24D H24H 109.1 . . ?
H24G C24D H24H 107.8 . . ?
C26D C25D C24D 96.8(17) . . ?
C26D C25D H25G 112.4 . . ?
C24D C25D H25G 112.5 . . ?
C26D C25D H25H 112.4 . . ?
C24D C25D H25H 112.4 . . ?
H25G C25D H25H 110.0 . . ?
C25D C26D H26J 109.4 . . ?
C25D C26D H26K 109.6 . . ?
H26J C26D H26K 109.5 . . ?
C25D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
O3D C27D C28D 107.5(5) . . ?
O3D C27D H27G 110.2 . . ?
C28D C27D H27G 110.2 . . ?
O3D C27D H27H 110.2 . . ?
C28D C27D H27H 110.2 . . ?
H27G C27D H27H 108.5 . . ?
C29D C28D C27D 114.9(5) . . ?
C29D C28D H28G 108.5 . . ?
C27D C28D H28G 108.5 . . ?
C29D C28D H28H 108.5 . . ?
C27D C28D H28H 108.5 . . ?
H28G C28D H28H 107.5 . . ?
C30D C29D C28D 114.6(6) . . ?
C30D C29D H29G 108.6 . . ?
C28D C29D H29G 108.6 . . ?
C30D C29D H29H 108.6 . . ?
C28D C29D H29H 108.6 . . ?
H29G C29D H29H 107.6 . . ?
C29D C30D H30J 109.5 . . ?
C29D C30D H30K 109.5 . . ?
H30J C30D H30K 109.5 . . ?
C29D C30D H30L 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
O4D C31D C32D 113.1(8) . . ?
O4D C31D H31G 108.9 . . ?
C32D C31D H31G 108.9 . . ?
O4D C31D H31H 109.0 . . ?
C32D C31D H31H 109.0 . . ?
H31G C31D H31H 107.8 . . ?
C31D C32D C33D 106.1(11) . . ?
C31D C32D H32G 110.5 . . ?
C33D C32D H32G 110.5 . . ?
C31D C32D H32H 110.5 . . ?
C33D C32D H32H 110.5 . . ?
H32G C32D H32H 108.7 . . ?
C34D C33D C32D 114.2(14) . . ?
C34D C33D H33G 108.7 . . ?
C32D C33D H33G 108.7 . . ?
C34D C33D H33H 108.7 . . ?
C32D C33D H33H 108.7 . . ?
H33G C33D H33H 107.6 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 109.5 . . ?
O5D C35D C36D 108.7(5) . . ?
O5D C35D H35G 110.0 . . ?
C36D C35D H35G 109.9 . . ?
O5D C35D H35H 110.0 . . ?
C36D C35D H35H 109.9 . . ?
H35G C35D H35H 108.3 . . ?
C35D C36D C37D 113.0(7) . . ?
C35D C36D H36G 109.0 . . ?
C37D C36D H36G 109.0 . . ?
C35D C36D H36H 109.0 . . ?
C37D C36D H36H 109.0 . . ?
H36G C36D H36H 107.8 . . ?
C38D C37D C36D 135.1(17) . . ?
C38D C37D H37G 103.5 . . ?
C36D C37D H37G 103.4 . . ?
C38D C37D H37H 103.3 . . ?
C36D C37D H37H 103.4 . . ?
H37G C37D H37H 105.2 . . ?
C37D C38D H38J 110.3 . . ?
C37D C38D H38K 110.1 . . ?
H38J C38D H38K 108.8 . . ?
C37D C38D H38L 110.4 . . ?
H38J C38D H38L 108.7 . . ?
H38K C38D H38L 108.6 . . ?
O6D C39D C40D 108.6(6) . . ?
O6D C39D H39G 110.0 . . ?
C40D C39D H39G 110.0 . . ?
O6D C39D H39H 110.0 . . ?
C40D C39D H39H 110.0 . . ?
H39G C39D H39H 108.3 . . ?
C39D C40D C41D 99.7(9) . . ?
C39D C40D H40G 111.8 . . ?
C41D C40D H40G 111.8 . . ?
C39D C40D H40H 111.8 . . ?
C41D C40D H40H 111.9 . . ?
H40G C40D H40H 109.5 . . ?
C42D C41D C40D 100.8(13) . . ?
C42D C41D H41G 111.7 . . ?
C40D C41D H41G 111.7 . . ?
C42D C41D H41H 111.4 . . ?
C40D C41D H41H 111.6 . . ?
H41G C41D H41H 109.4 . . ?
C41D C42D H42J 111.5 . . ?
C41D C42D H42K 111.7 . . ?
H42J C42D H42K 107.3 . . ?
C41D C42D H42L 111.3 . . ?
H42J C42D H42L 107.4 . . ?
H42K C42D H42L 107.4 . . ?
C8D O1D C19D 117.9(4) . . ?
C9D O2D C23D 115.2(5) . . ?
C12D O3D C27D 117.9(5) . . ?
C13D O4D C31D 114.3(5) . . ?
C16D O5D C35D 117.8(4) . . ?
C17D O6D C39D 116.3(4) . . ?
C18D Se1D C7D 88.5(2) . . ?
C10D Se2D C11D 88.7(2) . . ?
C14D Se3D C15D 88.8(2) . . ?
C18D S1D C7D 88.5(2) . . ?
C10D S2D C11D 88.7(2) . . ?
C14D S3D C15D 88.8(2) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.112



