# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_C2-BFMPT
_database_code_depnum_ccdc_archive 'CCDC 2047979'
loop_
_audit_author_name
_audit_author_address
'Alina Sonina'
;Vorozhtsov Novosibirsk Institute of Organic Chemistry of SB RAS
Russia
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
2,5-bis(4-((2,7-diethyl-9H-fluoren-9-ylidene)methyl)phenyl)thiophene
_chemical_formula_moiety         'C52 H44 S'
_chemical_formula_sum            'C52 H44 S'
_chemical_formula_weight         700.93
_chemical_absolute_configuration ?
_chemical_melting_point          499,15
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.581(6)
_cell_length_b                   9.216(3)
_cell_length_c                   25.101(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.099(11)
_cell_angle_gamma                90
_cell_volume                     3836(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8355.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.036
_diffrn_reflns_theta_max         21.036
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7315
_reflns_number_total             8241
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         8241
_refine_ls_number_restraints     990
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+1.6380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          'Refined as a 4-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(15)
 0.40(5) 0.06(13) -0.01(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C15_12-C17_12 = C17_12-C25_12 = C27_12-C27_12 = C28_12-C17_12 = C18A_12-
 C17_12 = C18B_12-C27_12 = C27_12-?
 C15_21-C17_21 = C17_21-C25_21 = C27_21-C27_21 = C28_21-C17_21 = C18A_21-
 C17_21 = C18B_21-C27_21 = C27_21-?
 C15_22-C17_22 = C17_22-C18_22 = C25_22-C27_22 = C27_22-C17_22 = C17_22-C27_22
 = C28A_22-C27_22 = C28B_22-?
 C15_11-C17_11 = C17_11-C25_11 = C27_11-C27_11 = C17_11-C18A_11 = C17_11-
 C18B_11 = C27_11-C28A_11 = C27_11-C28B_11
 1.54 with sigma of 0.001
 C15_12-C25_12 = C28_12-C15_12 = C18A_12-C25_12 = C15_12-C18B_12 = C25_12-?
 C15_21-C25_21 = C28_21-C15_21 = C18A_21-C25_21 = C15_21-C18B_21 = C25_21-?
 C15_22-C18_22 = C25_22-C15_22 = C25_22-C28A_22 = C15_22-C25_22 = C28B_22-?
 C15_11-C25_11 = C15_11-C18A_11 = C25_11-C28A_11 = C15_11-C18B_11 = C25_11-
 C28B_11
 2.52 with sigma of 0.002
 S1'_10-C5'_10 \\sim S1'_10-C2'_10
 S1'_20-C5'_20 \\sim S1'_20-C2'_20
 with sigma of 0.005
 C4'_10-C5'_10 \\sim C2'_10-C3'_10
 C4'_20-C5'_20 \\sim C2'_20-C3'_20
 with sigma of 0.005
 C3'_10-C4'_10
 C3'_20-C4'_20
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C18B_11 \\sim C18A_11: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28B_11 \\sim C28A_11: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C18B_21 \\sim C18A_21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(3)
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(4)
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(4)
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(5)
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C27(H27A,H27B), C17(H17A,H17B), C17(H17C,
 H17D), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C27(H27C,H27D),
 C17(H17A,H17B), C17(H17C,H17D), C27(H27A,H27B), C27(H27C,H27D)
7.b Me refined with riding coordinates:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C28(H28A,H28B,H28C), C18B(H18A,
 H18B,H18C), C18A(H18D,H18E,H18F), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C),
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
7.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C16'(H16'), C12'(H12'), C13'(H13'), C15'(H15'),
 C25'(H25'), C23'(H23'), C22'(H22'), C26'(H26'), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C3'(H3'), C4'(H4'), C12'(H12'),
 C16'(H16'), C15'(H15'), C13'(H13'), C23'(H23'), C25'(H25'), C26'(H26'),
 C22'(H22'), C1(H1), C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26),
  C1(H1), C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1),
 C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26)
7.d Fitted hexagon refined as free rotating group:
 C16'(C11',C12',C13',C14',C15'), C25'(C24',C23',C22',C21',C26'), C12'(C11',
 C16',C15',C14',C13'), C23'(C24',C25',C26',C21',C22')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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'_10 S 0.55585(15) 0.5810(6) 0.01817(9) 0.0477(6) Uani 1 1 d D U . . .
C2'_10 C 0.6167(4) 0.6870(9) -0.0218(3) 0.039(2) Uani 1 1 d D U . . .
C3'_10 C 0.6289(5) 0.8180(10) 0.0017(3) 0.048(2) Uani 1 1 d D U . . .
H3'_10 H 0.6616 0.8918 -0.0134 0.058 Uiso 1 1 calc R U . . .
C4'_10 C 0.5879(5) 0.8340(10) 0.0511(3) 0.047(2) Uani 1 1 d D U . . .
H4'_10 H 0.5891 0.9208 0.0715 0.056 Uiso 1 1 calc R U . . .
C5'_10 C 0.5468(5) 0.7130(9) 0.0663(3) 0.042(2) Uani 1 1 d D U . . .
C16'_10 C 0.7057(4) 0.7103(7) -0.1018(2) 0.047(2) Uani 1 1 d G U . . .
H16'_10 H 0.7194 0.8055 -0.0904 0.056 Uiso 1 1 calc R U . . .
C11'_10 C 0.6514(3) 0.6278(8) -0.07244(19) 0.041(2) Uani 1 1 d G U . . .
C12'_10 C 0.6314(3) 0.4886(8) -0.0891(2) 0.056(3) Uani 1 1 d G U . . .
H12'_10 H 0.5943 0.4322 -0.0691 0.067 Uiso 1 1 calc R U . . .
C13'_10 C 0.6656(4) 0.4318(7) -0.1351(2) 0.058(3) Uani 1 1 d G U . . .
H13'_10 H 0.6519 0.3366 -0.1465 0.070 Uiso 1 1 calc R U . . .
C14'_10 C 0.7199(3) 0.5142(8) -0.16444(19) 0.047(2) Uani 1 1 d G U . . .
C15'_10 C 0.7399(3) 0.6535(8) -0.1478(2) 0.049(2) Uani 1 1 d G U . . .
H15'_10 H 0.7770 0.7099 -0.1678 0.059 Uiso 1 1 calc R U . . .
C25'_10 C 0.4846(4) 0.7330(8) 0.21031(16) 0.045(2) Uani 1 1 d G U . . .
H25'_10 H 0.4971 0.7888 0.2411 0.054 Uiso 1 1 calc R U . . .
C24'_10 C 0.4303(3) 0.6185(8) 0.21381(16) 0.041(2) Uani 1 1 d G U . . .
C23'_10 C 0.4119(3) 0.5369(7) 0.1688(2) 0.044(2) Uani 1 1 d G U . . .
H23'_10 H 0.3748 0.4587 0.1712 0.053 Uiso 1 1 calc R U . . .
C22'_10 C 0.4479(3) 0.5699(8) 0.12032(17) 0.040(2) Uani 1 1 d G U . . .
H22'_10 H 0.4353 0.5141 0.0896 0.049 Uiso 1 1 calc R U . . .
C21'_10 C 0.5021(3) 0.6844(8) 0.11681(15) 0.040(2) Uani 1 1 d G U . . .
C26'_10 C 0.5205(3) 0.7660(7) 0.1618(2) 0.043(2) Uani 1 1 d G U . . .
H26'_10 H 0.5576 0.8442 0.1594 0.051 Uiso 1 1 calc R U . . .
C1_12 C 0.3985(6) 0.5744(12) 0.2669(3) 0.048(2) Uani 1 1 d . U . . .
H1_12 H 0.4334 0.5960 0.2959 0.057 Uiso 1 1 calc R U . . .
C2_12 C 0.3297(6) 0.5099(12) 0.2810(3) 0.051(2) Uani 1 1 d . U . . .
C11_12 C 0.2558(6) 0.4814(13) 0.2497(4) 0.057(2) Uani 1 1 d . U . . .
C12_12 C 0.2057(7) 0.3872(13) 0.2789(4) 0.065(3) Uani 1 1 d . U . . .
C13_12 C 0.1327(8) 0.3435(16) 0.2594(5) 0.088(4) Uani 1 1 d . U . . .
H13_12 H 0.1006 0.2744 0.2778 0.106 Uiso 1 1 calc R U . . .
C14_12 C 0.1070(7) 0.4050(18) 0.2111(5) 0.094(4) Uani 1 1 d . U . . .
H14_12 H 0.0562 0.3764 0.1970 0.113 Uiso 1 1 calc R U . . .
C15_12 C 0.1521(7) 0.5045(15) 0.1835(4) 0.096(4) Uani 1 1 d D U . . .
C16_12 C 0.2272(6) 0.5421(14) 0.2028(4) 0.071(3) Uani 1 1 d . U . . .
H16_12 H 0.2595 0.6098 0.1839 0.085 Uiso 1 1 calc R U . . .
C17_12 C 0.1218(8) 0.5646(16) 0.1299(4) 0.141(6) Uani 1 1 d D U . . .
H17A_12 H 0.1643 0.5534 0.1025 0.169 Uiso 0.59(2) 1 calc R U P A 1
H17B_12 H 0.0738 0.5091 0.1181 0.169 Uiso 0.59(2) 1 calc R U P A 1
H17C_12 H 0.0635 0.5438 0.1258 0.169 Uiso 0.41(2) 1 calc R U P A 2
H17D_12 H 0.1293 0.6711 0.1289 0.169 Uiso 0.41(2) 1 calc R U P A 2
C18A_12 C 0.100(2) 0.7260(17) 0.1357(9) 0.198(17) Uani 0.59(2) 1 d D U P A 1
H18A_12 H 0.0805 0.7634 0.1014 0.298 Uiso 0.59(2) 1 calc R U P A 1
H18B_12 H 0.0571 0.7367 0.1624 0.298 Uiso 0.59(2) 1 calc R U P A 1
H18C_12 H 0.1474 0.7808 0.1469 0.298 Uiso 0.59(2) 1 calc R U P A 1
C18B_12 C 0.169(2) 0.494(5) 0.0838(5) 0.18(2) Uani 0.41(2) 1 d D U P A 2
H18D_12 H 0.1493 0.5326 0.0498 0.272 Uiso 0.41(2) 1 calc R U P A 2
H18E_12 H 0.2264 0.5157 0.0877 0.272 Uiso 0.41(2) 1 calc R U P A 2
H18F_12 H 0.1607 0.3887 0.0846 0.272 Uiso 0.41(2) 1 calc R U P A 2
C21_12 C 0.3154(6) 0.4338(12) 0.3326(4) 0.054(2) Uani 1 1 d . U . . .
C22_12 C 0.2448(7) 0.3546(13) 0.3312(4) 0.062(3) Uani 1 1 d . U . . .
C23_12 C 0.2210(8) 0.2723(14) 0.3724(5) 0.081(3) Uani 1 1 d . U . . .
H23_12 H 0.1727 0.2172 0.3702 0.098 Uiso 1 1 calc R U . . .
C24_12 C 0.2679(8) 0.2683(14) 0.4185(5) 0.082(3) Uani 1 1 d . U . . .
H24_12 H 0.2521 0.2094 0.4477 0.099 Uiso 1 1 calc R U . . .
C25_12 C 0.3375(7) 0.3506(13) 0.4216(4) 0.076(3) Uani 1 1 d D U . . .
C26_12 C 0.3628(7) 0.4312(14) 0.3775(4) 0.066(3) Uani 1 1 d . U . . .
H26_12 H 0.4121 0.4836 0.3786 0.079 Uiso 1 1 calc R U . . .
C27_12 C 0.3896(8) 0.3467(13) 0.4724(4) 0.114(5) Uani 1 1 d D U . . .
H27A_12 H 0.4470 0.3338 0.4627 0.137 Uiso 1 1 calc R U . . .
H27B_12 H 0.3732 0.2637 0.4949 0.137 Uiso 1 1 calc R U . . .
C28_12 C 0.3790(11) 0.4892(17) 0.5037(6) 0.171(8) Uani 1 1 d D U . . .
H28A_12 H 0.4123 0.4862 0.5360 0.257 Uiso 1 1 calc R U . . .
H28B_12 H 0.3959 0.5711 0.4814 0.257 Uiso 1 1 calc R U . . .
H28C_12 H 0.3223 0.5011 0.5135 0.257 Uiso 1 1 calc R U . . .
S1'_20 S 0.11411(15) 0.4270(6) 0.51059(9) 0.0494(6) Uani 1 1 d D U . . .
C2'_20 C 0.0642(5) 0.3001(9) 0.4722(3) 0.042(2) Uani 1 1 d D U . . .
C3'_20 C 0.0689(6) 0.1675(10) 0.4952(3) 0.051(2) Uani 1 1 d D U . . .
H3'_20 H 0.0454 0.0827 0.4803 0.061 Uiso 1 1 calc R U . . .
C4'_20 C 0.1122(6) 0.1681(11) 0.5438(3) 0.052(2) Uani 1 1 d D U . . .
H4'_20 H 0.1208 0.0832 0.5646 0.063 Uiso 1 1 calc R U . . .
C5'_20 C 0.1404(5) 0.3009(9) 0.5582(3) 0.042(2) Uani 1 1 d D U . . .
C12'_20 C 0.0478(3) 0.4667(8) 0.3952(2) 0.045(2) Uani 1 1 d G U . . .
H12'_20 H 0.0899 0.5256 0.4091 0.054 Uiso 1 1 calc R U . . .
C11'_20 C 0.0242(3) 0.3422(8) 0.42232(18) 0.045(2) Uani 1 1 d G U . . .
C16'_20 C -0.0374(3) 0.2559(8) 0.4020(2) 0.049(2) Uani 1 1 d G U . . .
H16'_20 H -0.0535 0.1708 0.4206 0.059 Uiso 1 1 calc R U . . .
C15'_20 C -0.0754(3) 0.2940(8) 0.3547(2) 0.054(3) Uani 1 1 d G U . . .
H15'_20 H -0.1174 0.2350 0.3408 0.065 Uiso 1 1 calc R U . . .
C14'_20 C -0.0518(3) 0.4185(8) 0.32757(18) 0.047(2) Uani 1 1 d G U . . .
C13'_20 C 0.0098(4) 0.5048(7) 0.3478(2) 0.050(2) Uani 1 1 d G U . . .
H13'_20 H 0.0259 0.5899 0.3293 0.060 Uiso 1 1 calc R U . . .
C23'_20 C 0.2522(4) 0.5209(7) 0.6608(2) 0.058(3) Uani 1 1 d G U . . .
H23'_20 H 0.2794 0.6113 0.6638 0.070 Uiso 1 1 calc R U . . .
C24'_20 C 0.2455(4) 0.4308(8) 0.70503(18) 0.045(2) Uani 1 1 d G U . . .
C25'_20 C 0.2057(4) 0.2985(8) 0.70070(18) 0.053(3) Uani 1 1 d G U . . .
H25'_20 H 0.2011 0.2370 0.7309 0.064 Uiso 1 1 calc R U . . .
C26'_20 C 0.1727(4) 0.2563(7) 0.6522(2) 0.052(2) Uani 1 1 d G U . . .
H26'_20 H 0.1455 0.1659 0.6492 0.063 Uiso 1 1 calc R U . . .
C21'_20 C 0.1794(4) 0.3464(8) 0.60799(17) 0.041(2) Uani 1 1 d G U . . .
C22'_20 C 0.2192(4) 0.4786(8) 0.61232(19) 0.058(3) Uani 1 1 d G U . . .
H22'_20 H 0.2238 0.5402 0.5821 0.069 Uiso 1 1 calc R U . . .
C1_21 C -0.0866(6) 0.4569(13) 0.2756(4) 0.058(3) Uani 1 1 d . U . . .
H1_21 H -0.0489 0.4899 0.2499 0.069 Uiso 1 1 calc R U . . .
C2_21 C -0.1635(6) 0.4524(13) 0.2591(4) 0.058(3) Uani 1 1 d . U . . .
C11_21 C -0.1864(6) 0.4954(13) 0.2042(4) 0.058(3) Uani 1 1 d . U . . .
C12_21 C -0.2680(6) 0.4895(13) 0.1979(4) 0.061(3) Uani 1 1 d . U . . .
C13_21 C -0.3038(7) 0.5254(14) 0.1503(4) 0.075(3) Uani 1 1 d . U . . .
H13_21 H -0.3605 0.5172 0.1460 0.090 Uiso 1 1 calc R U . . .
C14_21 C -0.2565(8) 0.5732(18) 0.1090(5) 0.095(4) Uani 1 1 d . U . . .
H14_21 H -0.2816 0.6017 0.0766 0.114 Uiso 1 1 calc R U . . .
C15_21 C -0.1746(7) 0.5810(16) 0.1132(4) 0.103(5) Uani 1 1 d D U . . .
C16_21 C -0.1399(7) 0.5383(17) 0.1623(4) 0.086(4) Uani 1 1 d . U . . .
H16_21 H -0.0829 0.5395 0.1661 0.103 Uiso 1 1 calc R U . . .
C17_21 C -0.1187(7) 0.6273(14) 0.0673(4) 0.133(6) Uani 1 1 d D U . . .
H17A_21 H -0.0697 0.6740 0.0820 0.160 Uiso 0.55(3) 1 calc R U P B 1
H17B_21 H -0.1018 0.5407 0.0469 0.160 Uiso 0.55(3) 1 calc R U P B 1
H17C_21 H -0.1391 0.5874 0.0333 0.160 Uiso 0.45(3) 1 calc R U P B 2
H17D_21 H -0.0638 0.5882 0.0735 0.160 Uiso 0.45(3) 1 calc R U P B 2
C18B_21 C -0.115(3) 0.7940(15) 0.0640(14) 0.179(13) Uani 0.45(3) 1 d D U P B 2
H18A_21 H -0.0796 0.8229 0.0348 0.268 Uiso 0.45(3) 1 calc R U P B 2
H18B_21 H -0.1696 0.8322 0.0575 0.268 Uiso 0.45(3) 1 calc R U P B 2
H18C_21 H -0.0944 0.8331 0.0977 0.268 Uiso 0.45(3) 1 calc R U P B 2
C18A_21 C -0.1628(14) 0.734(4) 0.0302(10) 0.171(13) Uani 0.55(3) 1 d D U P B 1
H18D_21 H -0.1268 0.7629 0.0012 0.257 Uiso 0.55(3) 1 calc R U P B 1
H18E_21 H -0.2109 0.6871 0.0154 0.257 Uiso 0.55(3) 1 calc R U P B 1
H18F_21 H -0.1789 0.8202 0.0505 0.257 Uiso 0.55(3) 1 calc R U P B 1
C21_21 C -0.2412(6) 0.4280(12) 0.2867(4) 0.054(2) Uani 1 1 d . U . . .
C22_21 C -0.3031(6) 0.4492(12) 0.2502(4) 0.055(2) Uani 1 1 d . U . . .
C23_21 C -0.3806(6) 0.4367(14) 0.2655(4) 0.064(3) Uani 1 1 d . U . . .
H23_21 H -0.4223 0.4532 0.2403 0.077 Uiso 1 1 calc R U . . .
C24_21 C -0.4004(7) 0.4003(13) 0.3171(5) 0.069(3) Uani 1 1 d . U . . .
H24_21 H -0.4550 0.3826 0.3265 0.083 Uiso 1 1 calc R U . . .
C25_21 C -0.3412(6) 0.3899(11) 0.3543(3) 0.064(3) Uani 1 1 d D U . . .
C26_21 C -0.2613(6) 0.4022(12) 0.3397(4) 0.058(3) Uani 1 1 d . U . . .
H26_21 H -0.2200 0.3931 0.3658 0.069 Uiso 1 1 calc R U . . .
C27_21 C -0.3628(7) 0.3580(10) 0.4128(3) 0.087(4) Uani 1 1 d D U . . .
H27A_21 H -0.4145 0.3045 0.4144 0.104 Uiso 1 1 calc R U . . .
H27B_21 H -0.3205 0.2966 0.4291 0.104 Uiso 1 1 calc R U . . .
C28_21 C -0.3702(10) 0.5014(13) 0.4439(4) 0.118(5) Uani 1 1 d D U . . .
H28A_21 H -0.3839 0.4807 0.4810 0.177 Uiso 1 1 calc R U . . .
H28B_21 H -0.3187 0.5535 0.4425 0.177 Uiso 1 1 calc R U . . .
H28C_21 H -0.4125 0.5614 0.4278 0.177 Uiso 1 1 calc R U . . .
C1_22 C 0.2705(6) 0.4806(12) 0.7591(4) 0.055(3) Uani 1 1 d . U . . .
H1_22 H 0.2327 0.4641 0.7869 0.065 Uiso 1 1 calc R U . . .
C2_22 C 0.3383(6) 0.5447(11) 0.7733(4) 0.057(3) Uani 1 1 d . U . . .
C11_22 C 0.4165(6) 0.5613(12) 0.7446(5) 0.062(2) Uani 1 1 d . U . . .
C12_22 C 0.4711(7) 0.6253(13) 0.7802(5) 0.072(3) Uani 1 1 d . U . . .
C13_22 C 0.5481(8) 0.6559(14) 0.7633(6) 0.085(3) Uani 1 1 d . U . . .
H13_22 H 0.5844 0.7050 0.7864 0.102 Uiso 1 1 calc R U . . .
C14_22 C 0.5726(8) 0.6160(15) 0.7134(6) 0.091(4) Uani 1 1 d . U . . .
H14_22 H 0.6263 0.6359 0.7024 0.109 Uiso 1 1 calc R U . . .
C15_22 C 0.5200(7) 0.5467(11) 0.6783(4) 0.079(3) Uani 1 1 d D U . . .
C16_22 C 0.4432(6) 0.5232(12) 0.6939(5) 0.062(3) Uani 1 1 d . U . . .
H16_22 H 0.4064 0.4796 0.6697 0.074 Uiso 1 1 calc R U . . .
C17_22 C 0.5509(8) 0.5078(10) 0.6223(4) 0.094(4) Uani 1 1 d D U . . .
H17A_22 H 0.5179 0.5581 0.5951 0.113 Uiso 1 1 calc R U . . .
H17B_22 H 0.6075 0.5406 0.6184 0.113 Uiso 1 1 calc R U . . .
C18_22 C 0.5461(10) 0.3427(11) 0.6136(5) 0.115(5) Uani 1 1 d D U . . .
H18A_22 H 0.5659 0.3191 0.5778 0.172 Uiso 1 1 calc R U . . .
H18B_22 H 0.5794 0.2933 0.6403 0.172 Uiso 1 1 calc R U . . .
H18C_22 H 0.4900 0.3108 0.6170 0.172 Uiso 1 1 calc R U . . .
C21_22 C 0.3541(8) 0.6032(12) 0.8265(5) 0.070(3) Uani 1 1 d . U . . .
C22_22 C 0.4303(7) 0.6512(12) 0.8304(5) 0.070(3) Uani 1 1 d . U . . .
C23_22 C 0.4555(10) 0.7152(13) 0.8794(6) 0.095(4) Uani 1 1 d . U . . .
H23_22 H 0.5089 0.7514 0.8829 0.114 Uiso 1 1 calc R U . . .
C24_22 C 0.4032(9) 0.7248(14) 0.9212(6) 0.094(4) Uani 1 1 d . U . . .
H24_22 H 0.4226 0.7667 0.9533 0.113 Uiso 1 1 calc R U . . .
C25_22 C 0.3229(8) 0.6770(14) 0.9198(4) 0.093(4) Uani 1 1 d D U . . .
C26_22 C 0.2990(8) 0.6138(13) 0.8706(4) 0.076(3) Uani 1 1 d . U . . .
H26_22 H 0.2456 0.5778 0.8667 0.092 Uiso 1 1 calc R U . . .
C27_22 C 0.2621(8) 0.6723(12) 0.9661(5) 0.126(5) Uani 1 1 d D U . . .
H27A_22 H 0.2093 0.7101 0.9540 0.151 Uiso 0.54(3) 1 calc R U P C 1
H27B_22 H 0.2545 0.5708 0.9780 0.151 Uiso 0.54(3) 1 calc R U P C 1
H27C_22 H 0.2163 0.6085 0.9566 0.151 Uiso 0.46(3) 1 calc R U P C 2
H27D_22 H 0.2885 0.6319 0.9983 0.151 Uiso 0.46(3) 1 calc R U P C 2
C28A_22 C 0.2934(15) 0.765(3) 1.0129(6) 0.136(13) Uani 0.54(3) 1 d D U P C 1
H28A_22 H 0.2545 0.7614 1.0422 0.204 Uiso 0.54(3) 1 calc R U P C 1
H28B_22 H 0.3453 0.7264 1.0251 0.204 Uiso 0.54(3) 1 calc R U P C 1
H28C_22 H 0.3002 0.8654 1.0011 0.204 Uiso 0.54(3) 1 calc R U P C 1
C28B_22 C 0.231(2) 0.8263(19) 0.9780(12) 0.141(16) Uani 0.46(3) 1 d D U P C 2
H28D_22 H 0.1923 0.8225 1.0075 0.211 Uiso 0.46(3) 1 calc R U P C 2
H28E_22 H 0.2763 0.8889 0.9879 0.211 Uiso 0.46(3) 1 calc R U P C 2
H28F_22 H 0.2043 0.8655 0.9463 0.211 Uiso 0.46(3) 1 calc R U P C 2
C1_11 C 0.7538(6) 0.4519(12) -0.2153(3) 0.051(2) Uani 1 1 d . U . . .
H1_11 H 0.7162 0.4017 -0.2372 0.061 Uiso 1 1 calc R U . . .
C2_11 C 0.8285(6) 0.4571(12) -0.2338(3) 0.048(2) Uani 1 1 d . U . . .
C11_11 C 0.8526(5) 0.4122(12) -0.2890(4) 0.049(2) Uani 1 1 d . U . . .
C12_11 C 0.9324(6) 0.4400(13) -0.2974(4) 0.055(2) Uani 1 1 d . U . . .
C13_11 C 0.9693(6) 0.4166(14) -0.3467(4) 0.064(3) Uani 1 1 d . U . . .
H13_11 H 1.0244 0.4395 -0.3524 0.077 Uiso 1 1 calc R U . . .
C14_11 C 0.9223(7) 0.3595(13) -0.3863(4) 0.066(3) Uani 1 1 d . U . . .
H14_11 H 0.9462 0.3418 -0.4200 0.079 Uiso 1 1 calc R U . . .
C15_11 C 0.8407(6) 0.3258(13) -0.3795(3) 0.067(3) Uani 1 1 d D U . . .
C16_11 C 0.8055(6) 0.3553(14) -0.3283(4) 0.064(3) Uani 1 1 d . U . . .
H16_11 H 0.7501 0.3353 -0.3219 0.077 Uiso 1 1 calc R U . . .
C17_11 C 0.7858(6) 0.2570(11) -0.4221(3) 0.083(3) Uani 1 1 d D U . . .
H17A_11 H 0.7292 0.2858 -0.4158 0.100 Uiso 0.69(2) 1 calc R U P D 1
H17B_11 H 0.7892 0.1499 -0.4198 0.100 Uiso 0.69(2) 1 calc R U P D 1
H17C_11 H 0.7410 0.2045 -0.4047 0.100 Uiso 0.31(2) 1 calc R U P D 2
H17D_11 H 0.8171 0.1863 -0.4435 0.100 Uiso 0.31(2) 1 calc R U P D 2
C18A_11 C 0.8121(13) 0.307(2) -0.4780(3) 0.107(7) Uani 0.69(2) 1 d D U P D 1
H18A_11 H 0.7769 0.2630 -0.5049 0.160 Uiso 0.69(2) 1 calc R U P D 1
H18B_11 H 0.8080 0.4131 -0.4803 0.160 Uiso 0.69(2) 1 calc R U P D 1
H18C_11 H 0.8680 0.2775 -0.4843 0.160 Uiso 0.69(2) 1 calc R U P D 1
C18B_11 C 0.752(2) 0.376(2) -0.4589(12) 0.107(12) Uani 0.31(2) 1 d D U P D 2
H18D_11 H 0.7168 0.3316 -0.4859 0.160 Uiso 0.31(2) 1 calc R U P D 2
H18E_11 H 0.7202 0.4450 -0.4377 0.160 Uiso 0.31(2) 1 calc R U P D 2
H18F_11 H 0.7962 0.4270 -0.4764 0.160 Uiso 0.31(2) 1 calc R U P D 2
C21_11 C 0.9043(6) 0.5086(13) -0.2090(4) 0.065(3) Uani 1 1 d . U . . .
C22_11 C 0.9659(7) 0.4992(14) -0.2482(4) 0.070(3) Uani 1 1 d . U . . .
C23_11 C 1.0429(7) 0.5525(18) -0.2369(5) 0.094(4) Uani 1 1 d . U . . .
H23_11 H 1.0828 0.5580 -0.2639 0.113 Uiso 1 1 calc R U . . .
C24_11 C 1.0595(9) 0.596(2) -0.1865(6) 0.115(5) Uani 1 1 d . U . . .
H24_11 H 1.1130 0.6252 -0.1781 0.137 Uiso 1 1 calc R U . . .
C25_11 C 1.0004(8) 0.6006(19) -0.1457(4) 0.114(5) Uani 1 1 d D U . . .
C26_11 C 0.9229(7) 0.5512(16) -0.1584(4) 0.089(4) Uani 1 1 d . U . . .
H26_11 H 0.8827 0.5474 -0.1315 0.107 Uiso 1 1 calc R U . . .
C27_11 C 1.0229(9) 0.6598(18) -0.0902(5) 0.162(8) Uani 1 1 d D U . . .
H27A_11 H 1.0791 0.6963 -0.0906 0.195 Uiso 0.58(4) 1 calc R U P E 1
H27B_11 H 0.9869 0.7415 -0.0809 0.195 Uiso 0.58(4) 1 calc R U P E 1
H27C_11 H 1.0329 0.5780 -0.0655 0.195 Uiso 0.42(4) 1 calc R U P E 2
H27D_11 H 1.0730 0.7179 -0.0927 0.195 Uiso 0.42(4) 1 calc R U P E 2
C28A_11 C 1.015(3) 0.539(3) -0.0483(6) 0.22(2) Uani 0.58(4) 1 d D U P E 1
H28A_11 H 1.0292 0.5768 -0.0131 0.330 Uiso 0.58(4) 1 calc R U P E 1
H28B_11 H 0.9590 0.5035 -0.0478 0.330 Uiso 0.58(4) 1 calc R U P E 1
H28C_11 H 1.0510 0.4583 -0.0575 0.330 Uiso 0.58(4) 1 calc R U P E 1
C28B_11 C 0.954(2) 0.755(6) -0.0687(14) 0.41(8) Uani 0.42(4) 1 d D U P E 2
H28D_11 H 0.9686 0.7922 -0.0334 0.618 Uiso 0.42(4) 1 calc R U P E 2
H28E_11 H 0.9447 0.8363 -0.0931 0.618 Uiso 0.42(4) 1 calc R U P E 2
H28F_11 H 0.9047 0.6967 -0.0659 0.618 Uiso 0.42(4) 1 calc R U P E 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'_10 C2'_10 1.727(6) . ?
S1'_10 C5'_10 1.722(6) . ?
C2'_10 C3'_10 1.359(7) . ?
C2'_10 C11'_10 1.499(8) . ?
C3'_10 H3'_10 0.9500 . ?
C3'_10 C4'_10 1.422(8) . ?
C4'_10 H4'_10 0.9500 . ?
C4'_10 C5'_10 1.363(7) . ?
C5'_10 C21'_10 1.492(8) . ?
C16'_10 H16'_10 0.9500 . ?
C16'_10 C11'_10 1.3900 . ?
C16'_10 C15'_10 1.3900 . ?
C11'_10 C12'_10 1.3900 . ?
C12'_10 H12'_10 0.9500 . ?
C12'_10 C13'_10 1.3900 . ?
C13'_10 H13'_10 0.9500 . ?
C13'_10 C14'_10 1.3900 . ?
C14'_10 C15'_10 1.3900 . ?
C14'_10 C1_11 1.510(9) . ?
C15'_10 H15'_10 0.9500 . ?
C25'_10 H25'_10 0.9500 . ?
C25'_10 C24'_10 1.3900 . ?
C25'_10 C26'_10 1.3900 . ?
C24'_10 C23'_10 1.3900 . ?
C24'_10 C1_12 1.491(9) . ?
C23'_10 H23'_10 0.9500 . ?
C23'_10 C22'_10 1.3900 . ?
C22'_10 H22'_10 0.9500 . ?
C22'_10 C21'_10 1.3900 . ?
C21'_10 C26'_10 1.3900 . ?
C26'_10 H26'_10 0.9500 . ?
C1_12 H1_12 0.9500 . ?
C1_12 C2_12 1.334(13) . ?
C2_12 C11_12 1.479(14) . ?
C2_12 C21_12 1.491(14) . ?
C11_12 C12_12 1.408(15) . ?
C11_12 C16_12 1.386(14) . ?
C12_12 C13_12 1.365(16) . ?
C12_12 C22_12 1.494(16) . ?
C13_12 H13_12 0.9500 . ?
C13_12 C14_12 1.403(18) . ?
C14_12 H14_12 0.9500 . ?
C14_12 C15_12 1.372(17) . ?
C15_12 C16_12 1.380(16) . ?
C15_12 C17_12 1.5397(16) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17A_12 0.9900 . ?
C17_12 H17B_12 0.9900 . ?
C17_12 H17C_12 0.9900 . ?
C17_12 H17D_12 0.9900 . ?
C17_12 C18A_12 1.5393(16) . ?
C17_12 C18B_12 1.5396(16) . ?
C18A_12 H18A_12 0.9800 . ?
C18A_12 H18B_12 0.9800 . ?
C18A_12 H18C_12 0.9800 . ?
C18B_12 H18D_12 0.9800 . ?
C18B_12 H18E_12 0.9800 . ?
C18B_12 H18F_12 0.9800 . ?
C21_12 C22_12 1.380(15) . ?
C21_12 C26_12 1.375(14) . ?
C22_12 C23_12 1.343(15) . ?
C23_12 H23_12 0.9500 . ?
C23_12 C24_12 1.393(17) . ?
C24_12 H24_12 0.9500 . ?
C24_12 C25_12 1.383(16) . ?
C25_12 C26_12 1.397(14) . ?
C25_12 C27_12 1.5398(16) . ?
C26_12 H26_12 0.9500 . ?
C27_12 H27A_12 0.9900 . ?
C27_12 H27B_12 0.9900 . ?
C27_12 C28_12 1.5398(16) . ?
C28_12 H28A_12 0.9800 . ?
C28_12 H28B_12 0.9800 . ?
C28_12 H28C_12 0.9800 . ?
S1'_20 C2'_20 1.726(6) . ?
S1'_20 C5'_20 1.723(6) . ?
C2'_20 C3'_20 1.355(7) . ?
C2'_20 C11'_20 1.467(8) . ?
C3'_20 H3'_20 0.9500 . ?
C3'_20 C4'_20 1.415(8) . ?
C4'_20 H4'_20 0.9500 . ?
C4'_20 C5'_20 1.359(7) . ?
C5'_20 C21'_20 1.467(8) . ?
C12'_20 H12'_20 0.9500 . ?
C12'_20 C11'_20 1.3900 . ?
C12'_20 C13'_20 1.3900 . ?
C11'_20 C16'_20 1.3900 . ?
C16'_20 H16'_20 0.9500 . ?
C16'_20 C15'_20 1.3900 . ?
C15'_20 H15'_20 0.9500 . ?
C15'_20 C14'_20 1.3900 . ?
C14'_20 C13'_20 1.3900 . ?
C14'_20 C1_21 1.468(10) . ?
C13'_20 H13'_20 0.9500 . ?
C23'_20 H23'_20 0.9500 . ?
C23'_20 C24'_20 1.3900 . ?
C23'_20 C22'_20 1.3900 . ?
C24'_20 C25'_20 1.3900 . ?
C24'_20 C1_22 1.492(10) . ?
C25'_20 H25'_20 0.9500 . ?
C25'_20 C26'_20 1.3900 . ?
C26'_20 H26'_20 0.9500 . ?
C26'_20 C21'_20 1.3900 . ?
C21'_20 C22'_20 1.3900 . ?
C22'_20 H22'_20 0.9500 . ?
C1_21 H1_21 0.9500 . ?
C1_21 C2_21 1.342(13) . ?
C2_21 C11_21 1.482(13) . ?
C2_21 C21_21 1.481(14) . ?
C11_21 C12_21 1.363(14) . ?
C11_21 C16_21 1.364(14) . ?
C12_21 C13_21 1.375(14) . ?
C12_21 C22_21 1.483(14) . ?
C13_21 H13_21 0.9500 . ?
C13_21 C14_21 1.372(16) . ?
C14_21 H14_21 0.9500 . ?
C14_21 C15_21 1.363(15) . ?
C15_21 C16_21 1.415(13) . ?
C15_21 C17_21 1.5397(16) . ?
C16_21 H16_21 0.9500 . ?
C17_21 H17A_21 0.9900 . ?
C17_21 H17B_21 0.9900 . ?
C17_21 H17C_21 0.9900 . ?
C17_21 H17D_21 0.9900 . ?
C17_21 C18B_21 1.5400(16) . ?
C17_21 C18A_21 1.5392(16) . ?
C18B_21 H18A_21 0.9800 . ?
C18B_21 H18B_21 0.9800 . ?
C18B_21 H18C_21 0.9800 . ?
C18A_21 H18D_21 0.9800 . ?
C18A_21 H18E_21 0.9800 . ?
C18A_21 H18F_21 0.9800 . ?
C21_21 C22_21 1.388(12) . ?
C21_21 C26_21 1.391(13) . ?
C22_21 C23_21 1.347(14) . ?
C23_21 H23_21 0.9500 . ?
C23_21 C24_21 1.378(14) . ?
C24_21 H24_21 0.9500 . ?
C24_21 C25_21 1.358(14) . ?
C25_21 C26_21 1.380(13) . ?
C25_21 C27_21 1.5400(16) . ?
C26_21 H26_21 0.9500 . ?
C27_21 H27A_21 0.9900 . ?
C27_21 H27B_21 0.9900 . ?
C27_21 C28_21 1.5397(16) . ?
C28_21 H28A_21 0.9800 . ?
C28_21 H28B_21 0.9800 . ?
C28_21 H28C_21 0.9800 . ?
C1_22 H1_22 0.9500 . ?
C1_22 C2_22 1.319(13) . ?
C2_22 C11_22 1.492(15) . ?
C2_22 C21_22 1.461(14) . ?
C11_22 C12_22 1.403(14) . ?
C11_22 C16_22 1.392(15) . ?
C12_22 C13_22 1.375(17) . ?
C12_22 C22_22 1.450(17) . ?
C13_22 H13_22 0.9500 . ?
C13_22 C14_22 1.369(17) . ?
C14_22 H14_22 0.9500 . ?
C14_22 C15_22 1.393(15) . ?
C15_22 C16_22 1.350(14) . ?
C15_22 C17_22 1.5392(16) . ?
C16_22 H16_22 0.9500 . ?
C17_22 H17A_22 0.9900 . ?
C17_22 H17B_22 0.9900 . ?
C17_22 C18_22 1.5389(16) . ?
C18_22 H18A_22 0.9800 . ?
C18_22 H18B_22 0.9800 . ?
C18_22 H18C_22 0.9800 . ?
C21_22 C22_22 1.342(16) . ?
C21_22 C26_22 1.441(17) . ?
C22_22 C23_22 1.426(16) . ?
C23_22 H23_22 0.9500 . ?
C23_22 C24_22 1.365(19) . ?
C24_22 H24_22 0.9500 . ?
C24_22 C25_22 1.404(18) . ?
C25_22 C26_22 1.422(15) . ?
C25_22 C27_22 1.5398(16) . ?
C26_22 H26_22 0.9500 . ?
C27_22 H27A_22 0.9900 . ?
C27_22 H27B_22 0.9900 . ?
C27_22 H27C_22 0.9900 . ?
C27_22 H27D_22 0.9900 . ?
C27_22 C28A_22 1.5394(16) . ?
C27_22 C28B_22 1.5395(16) . ?
C28A_22 H28A_22 0.9800 . ?
C28A_22 H28B_22 0.9800 . ?
C28A_22 H28C_22 0.9800 . ?
C28B_22 H28D_22 0.9800 . ?
C28B_22 H28E_22 0.9800 . ?
C28B_22 H28F_22 0.9800 . ?
C1_11 H1_11 0.9500 . ?
C1_11 C2_11 1.323(12) . ?
C2_11 C11_11 1.502(13) . ?
C2_11 C21_11 1.480(14) . ?
C11_11 C12_11 1.364(13) . ?
C11_11 C16_11 1.361(13) . ?
C12_11 C13_11 1.398(13) . ?
C12_11 C22_11 1.459(14) . ?
C13_11 H13_11 0.9500 . ?
C13_11 C14_11 1.368(14) . ?
C14_11 H14_11 0.9500 . ?
C14_11 C15_11 1.399(14) . ?
C15_11 C16_11 1.439(13) . ?
C15_11 C17_11 1.5398(16) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17A_11 0.9900 . ?
C17_11 H17B_11 0.9900 . ?
C17_11 H17C_11 0.9900 . ?
C17_11 H17D_11 0.9900 . ?
C17_11 C18A_11 1.5397(16) . ?
C17_11 C18B_11 1.5398(16) . ?
C18A_11 H18A_11 0.9800 . ?
C18A_11 H18B_11 0.9800 . ?
C18A_11 H18C_11 0.9800 . ?
C18B_11 H18D_11 0.9800 . ?
C18B_11 H18E_11 0.9800 . ?
C18B_11 H18F_11 0.9800 . ?
C21_11 C22_11 1.422(14) . ?
C21_11 C26_11 1.364(14) . ?
C22_11 C23_11 1.397(16) . ?
C23_11 H23_11 0.9500 . ?
C23_11 C24_11 1.354(16) . ?
C24_11 H24_11 0.9500 . ?
C24_11 C25_11 1.420(18) . ?
C25_11 C26_11 1.400(17) . ?
C25_11 C27_11 1.5402(16) . ?
C26_11 H26_11 0.9500 . ?
C27_11 H27A_11 0.9900 . ?
C27_11 H27B_11 0.9900 . ?
C27_11 H27C_11 0.9900 . ?
C27_11 H27D_11 0.9900 . ?
C27_11 C28A_11 1.5396(16) . ?
C27_11 C28B_11 1.5397(16) . ?
C28A_11 H28A_11 0.9800 . ?
C28A_11 H28B_11 0.9800 . ?
C28A_11 H28C_11 0.9800 . ?
C28B_11 H28D_11 0.9800 . ?
C28B_11 H28E_11 0.9800 . ?
C28B_11 H28F_11 0.9800 . ?

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
C5'_10 S1'_10 C2'_10 93.5(4) . . ?
C3'_10 C2'_10 S1'_10 109.7(6) . . ?
C3'_10 C2'_10 C11'_10 129.4(6) . . ?
C11'_10 C2'_10 S1'_10 120.8(5) . . ?
C2'_10 C3'_10 H3'_10 123.2 . . ?
C2'_10 C3'_10 C4'_10 113.6(7) . . ?
C4'_10 C3'_10 H3'_10 123.2 . . ?
C3'_10 C4'_10 H4'_10 123.2 . . ?
C5'_10 C4'_10 C3'_10 113.6(7) . . ?
C5'_10 C4'_10 H4'_10 123.2 . . ?
C4'_10 C5'_10 S1'_10 109.7(6) . . ?
C4'_10 C5'_10 C21'_10 129.2(6) . . ?
C21'_10 C5'_10 S1'_10 121.0(5) . . ?
C11'_10 C16'_10 H16'_10 120.0 . . ?
C11'_10 C16'_10 C15'_10 120.0 . . ?
C15'_10 C16'_10 H16'_10 120.0 . . ?
C16'_10 C11'_10 C2'_10 120.0(4) . . ?
C12'_10 C11'_10 C2'_10 120.0(4) . . ?
C12'_10 C11'_10 C16'_10 120.0 . . ?
C11'_10 C12'_10 H12'_10 120.0 . . ?
C11'_10 C12'_10 C13'_10 120.0 . . ?
C13'_10 C12'_10 H12'_10 120.0 . . ?
C12'_10 C13'_10 H13'_10 120.0 . . ?
C14'_10 C13'_10 C12'_10 120.0 . . ?
C14'_10 C13'_10 H13'_10 120.0 . . ?
C13'_10 C14'_10 C15'_10 120.0 . . ?
C13'_10 C14'_10 C1_11 118.8(5) . . ?
C15'_10 C14'_10 C1_11 121.1(5) . . ?
C16'_10 C15'_10 H15'_10 120.0 . . ?
C14'_10 C15'_10 C16'_10 120.0 . . ?
C14'_10 C15'_10 H15'_10 120.0 . . ?
C24'_10 C25'_10 H25'_10 120.0 . . ?
C24'_10 C25'_10 C26'_10 120.0 . . ?
C26'_10 C25'_10 H25'_10 120.0 . . ?
C25'_10 C24'_10 C23'_10 120.0 . . ?
C25'_10 C24'_10 C1_12 119.6(5) . . ?
C23'_10 C24'_10 C1_12 120.1(5) . . ?
C24'_10 C23'_10 H23'_10 120.0 . . ?
C22'_10 C23'_10 C24'_10 120.0 . . ?
C22'_10 C23'_10 H23'_10 120.0 . . ?
C23'_10 C22'_10 H22'_10 120.0 . . ?
C23'_10 C22'_10 C21'_10 120.0 . . ?
C21'_10 C22'_10 H22'_10 120.0 . . ?
C22'_10 C21'_10 C5'_10 120.7(4) . . ?
C26'_10 C21'_10 C5'_10 119.1(4) . . ?
C26'_10 C21'_10 C22'_10 120.0 . . ?
C25'_10 C26'_10 H26'_10 120.0 . . ?
C21'_10 C26'_10 C25'_10 120.0 . . ?
C21'_10 C26'_10 H26'_10 120.0 . . ?
C24'_10 C1_12 H1_12 114.2 . . ?
C2_12 C1_12 C24'_10 131.5(8) . . ?
C2_12 C1_12 H1_12 114.2 . . ?
C1_12 C2_12 C11_12 130.2(9) . . ?
C1_12 C2_12 C21_12 125.2(9) . . ?
C11_12 C2_12 C21_12 104.2(9) . . ?
C12_12 C11_12 C2_12 108.8(9) . . ?
C16_12 C11_12 C2_12 131.4(10) . . ?
C16_12 C11_12 C12_12 119.3(10) . . ?
C11_12 C12_12 C22_12 109.0(10) . . ?
C13_12 C12_12 C11_12 121.3(12) . . ?
C13_12 C12_12 C22_12 129.7(11) . . ?
C12_12 C13_12 H13_12 121.4 . . ?
C12_12 C13_12 C14_12 117.2(13) . . ?
C14_12 C13_12 H13_12 121.4 . . ?
C13_12 C14_12 H14_12 118.6 . . ?
C15_12 C14_12 C13_12 122.8(12) . . ?
C15_12 C14_12 H14_12 118.6 . . ?
C14_12 C15_12 C16_12 118.9(10) . . ?
C14_12 C15_12 C17_12 120.3(12) . . ?
C16_12 C15_12 C17_12 120.6(11) . . ?
C11_12 C16_12 H16_12 119.9 . . ?
C15_12 C16_12 C11_12 120.2(11) . . ?
C15_12 C16_12 H16_12 119.9 . . ?
C15_12 C17_12 H17A_12 109.7 . . ?
C15_12 C17_12 H17B_12 109.7 . . ?
C15_12 C17_12 H17C_12 109.7 . . ?
C15_12 C17_12 H17D_12 109.7 . . ?
H17A_12 C17_12 H17B_12 108.2 . . ?
H17C_12 C17_12 H17D_12 108.2 . . ?
C18A_12 C17_12 C15_12 110.0(2) . . ?
C18A_12 C17_12 H17A_12 109.7 . . ?
C18A_12 C17_12 H17B_12 109.7 . . ?
C18B_12 C17_12 C15_12 109.9(2) . . ?
C18B_12 C17_12 H17C_12 109.7 . . ?
C18B_12 C17_12 H17D_12 109.7 . . ?
C17_12 C18A_12 H18A_12 109.5 . . ?
C17_12 C18A_12 H18B_12 109.5 . . ?
C17_12 C18A_12 H18C_12 109.5 . . ?
H18A_12 C18A_12 H18B_12 109.5 . . ?
H18A_12 C18A_12 H18C_12 109.5 . . ?
H18B_12 C18A_12 H18C_12 109.5 . . ?
C17_12 C18B_12 H18D_12 109.5 . . ?
C17_12 C18B_12 H18E_12 109.5 . . ?
C17_12 C18B_12 H18F_12 109.5 . . ?
H18D_12 C18B_12 H18E_12 109.5 . . ?
H18D_12 C18B_12 H18F_12 109.5 . . ?
H18E_12 C18B_12 H18F_12 109.5 . . ?
C22_12 C21_12 C2_12 111.3(10) . . ?
C26_12 C21_12 C2_12 129.0(10) . . ?
C26_12 C21_12 C22_12 119.7(10) . . ?
C21_12 C22_12 C12_12 106.4(9) . . ?
C23_12 C22_12 C12_12 131.6(12) . . ?
C23_12 C22_12 C21_12 122.0(12) . . ?
C22_12 C23_12 H23_12 120.3 . . ?
C22_12 C23_12 C24_12 119.4(12) . . ?
C24_12 C23_12 H23_12 120.3 . . ?
C23_12 C24_12 H24_12 120.1 . . ?
C25_12 C24_12 C23_12 119.8(10) . . ?
C25_12 C24_12 H24_12 120.1 . . ?
C24_12 C25_12 C26_12 119.9(10) . . ?
C24_12 C25_12 C27_12 120.0(11) . . ?
C26_12 C25_12 C27_12 120.0(10) . . ?
C21_12 C26_12 C25_12 119.2(11) . . ?
C21_12 C26_12 H26_12 120.4 . . ?
C25_12 C26_12 H26_12 120.4 . . ?
C25_12 C27_12 H27A_12 109.7 . . ?
C25_12 C27_12 H27B_12 109.7 . . ?
C25_12 C27_12 C28_12 109.8(2) . . ?
H27A_12 C27_12 H27B_12 108.2 . . ?
C28_12 C27_12 H27A_12 109.7 . . ?
C28_12 C27_12 H27B_12 109.7 . . ?
C27_12 C28_12 H28A_12 109.5 . . ?
C27_12 C28_12 H28B_12 109.5 . . ?
C27_12 C28_12 H28C_12 109.5 . . ?
H28A_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28C_12 109.5 . . ?
H28B_12 C28_12 H28C_12 109.5 . . ?
C5'_20 S1'_20 C2'_20 92.9(4) . . ?
C3'_20 C2'_20 S1'_20 110.2(6) . . ?
C3'_20 C2'_20 C11'_20 128.9(6) . . ?
C11'_20 C2'_20 S1'_20 120.9(5) . . ?
C2'_20 C3'_20 H3'_20 123.4 . . ?
C2'_20 C3'_20 C4'_20 113.2(8) . . ?
C4'_20 C3'_20 H3'_20 123.4 . . ?
C3'_20 C4'_20 H4'_20 123.0 . . ?
C5'_20 C4'_20 C3'_20 114.0(8) . . ?
C5'_20 C4'_20 H4'_20 123.0 . . ?
C4'_20 C5'_20 S1'_20 109.7(6) . . ?
C4'_20 C5'_20 C21'_20 129.4(6) . . ?
C21'_20 C5'_20 S1'_20 120.6(5) . . ?
C11'_20 C12'_20 H12'_20 120.0 . . ?
C11'_20 C12'_20 C13'_20 120.0 . . ?
C13'_20 C12'_20 H12'_20 120.0 . . ?
C12'_20 C11'_20 C2'_20 120.5(4) . . ?
C16'_20 C11'_20 C2'_20 119.5(4) . . ?
C16'_20 C11'_20 C12'_20 120.0 . . ?
C11'_20 C16'_20 H16'_20 120.0 . . ?
C11'_20 C16'_20 C15'_20 120.0 . . ?
C15'_20 C16'_20 H16'_20 120.0 . . ?
C16'_20 C15'_20 H15'_20 120.0 . . ?
C14'_20 C15'_20 C16'_20 120.0 . . ?
C14'_20 C15'_20 H15'_20 120.0 . . ?
C15'_20 C14'_20 C13'_20 120.0 . . ?
C15'_20 C14'_20 C1_21 121.5(6) . . ?
C13'_20 C14'_20 C1_21 118.3(6) . . ?
C12'_20 C13'_20 H13'_20 120.0 . . ?
C14'_20 C13'_20 C12'_20 120.0 . . ?
C14'_20 C13'_20 H13'_20 120.0 . . ?
C24'_20 C23'_20 H23'_20 120.0 . . ?
C24'_20 C23'_20 C22'_20 120.0 . . ?
C22'_20 C23'_20 H23'_20 120.0 . . ?
C23'_20 C24'_20 C25'_20 120.0 . . ?
C23'_20 C24'_20 C1_22 121.3(5) . . ?
C25'_20 C24'_20 C1_22 118.2(5) . . ?
C24'_20 C25'_20 H25'_20 120.0 . . ?
C24'_20 C25'_20 C26'_20 120.0 . . ?
C26'_20 C25'_20 H25'_20 120.0 . . ?
C25'_20 C26'_20 H26'_20 120.0 . . ?
C21'_20 C26'_20 C25'_20 120.0 . . ?
C21'_20 C26'_20 H26'_20 120.0 . . ?
C26'_20 C21'_20 C5'_20 118.2(4) . . ?
C26'_20 C21'_20 C22'_20 120.0 . . ?
C22'_20 C21'_20 C5'_20 121.7(4) . . ?
C23'_20 C22'_20 H22'_20 120.0 . . ?
C21'_20 C22'_20 C23'_20 120.0 . . ?
C21'_20 C22'_20 H22'_20 120.0 . . ?
C14'_20 C1_21 H1_21 115.1 . . ?
C2_21 C1_21 C14'_20 129.8(9) . . ?
C2_21 C1_21 H1_21 115.1 . . ?
C1_21 C2_21 C11_21 121.4(10) . . ?
C1_21 C2_21 C21_21 133.3(9) . . ?
C21_21 C2_21 C11_21 104.8(8) . . ?
C12_21 C11_21 C2_21 110.4(10) . . ?
C12_21 C11_21 C16_21 119.0(9) . . ?
C16_21 C11_21 C2_21 130.6(9) . . ?
C11_21 C12_21 C13_21 121.2(11) . . ?
C11_21 C12_21 C22_21 107.4(9) . . ?
C13_21 C12_21 C22_21 131.4(10) . . ?
C12_21 C13_21 H13_21 120.4 . . ?
C14_21 C13_21 C12_21 119.2(11) . . ?
C14_21 C13_21 H13_21 120.4 . . ?
C13_21 C14_21 H14_21 119.0 . . ?
C15_21 C14_21 C13_21 122.0(10) . . ?
C15_21 C14_21 H14_21 119.0 . . ?
C14_21 C15_21 C16_21 117.1(9) . . ?
C14_21 C15_21 C17_21 124.0(10) . . ?
C16_21 C15_21 C17_21 118.9(9) . . ?
C11_21 C16_21 C15_21 121.5(10) . . ?
C11_21 C16_21 H16_21 119.2 . . ?
C15_21 C16_21 H16_21 119.2 . . ?
C15_21 C17_21 H17A_21 109.7 . . ?
C15_21 C17_21 H17B_21 109.7 . . ?
C15_21 C17_21 H17C_21 109.7 . . ?
C15_21 C17_21 H17D_21 109.7 . . ?
C15_21 C17_21 C18B_21 109.8(2) . . ?
H17A_21 C17_21 H17B_21 108.2 . . ?
H17C_21 C17_21 H17D_21 108.2 . . ?
C18B_21 C17_21 H17C_21 109.7 . . ?
C18B_21 C17_21 H17D_21 109.7 . . ?
C18A_21 C17_21 C15_21 110.1(2) . . ?
C18A_21 C17_21 H17A_21 109.7 . . ?
C18A_21 C17_21 H17B_21 109.7 . . ?
C17_21 C18B_21 H18A_21 109.5 . . ?
C17_21 C18B_21 H18B_21 109.5 . . ?
C17_21 C18B_21 H18C_21 109.5 . . ?
H18A_21 C18B_21 H18B_21 109.5 . . ?
H18A_21 C18B_21 H18C_21 109.5 . . ?
H18B_21 C18B_21 H18C_21 109.5 . . ?
C17_21 C18A_21 H18D_21 109.5 . . ?
C17_21 C18A_21 H18E_21 109.5 . . ?
C17_21 C18A_21 H18F_21 109.5 . . ?
H18D_21 C18A_21 H18E_21 109.5 . . ?
H18D_21 C18A_21 H18F_21 109.5 . . ?
H18E_21 C18A_21 H18F_21 109.5 . . ?
C22_21 C21_21 C2_21 108.1(8) . . ?
C22_21 C21_21 C26_21 118.5(9) . . ?
C26_21 C21_21 C2_21 133.1(9) . . ?
C21_21 C22_21 C12_21 109.2(9) . . ?
C23_21 C22_21 C12_21 130.5(9) . . ?
C23_21 C22_21 C21_21 120.3(10) . . ?
C22_21 C23_21 H23_21 119.4 . . ?
C22_21 C23_21 C24_21 121.2(10) . . ?
C24_21 C23_21 H23_21 119.4 . . ?
C23_21 C24_21 H24_21 120.3 . . ?
C25_21 C24_21 C23_21 119.4(10) . . ?
C25_21 C24_21 H24_21 120.3 . . ?
C24_21 C25_21 C26_21 120.3(8) . . ?
C24_21 C25_21 C27_21 120.0(10) . . ?
C26_21 C25_21 C27_21 119.7(10) . . ?
C21_21 C26_21 H26_21 120.0 . . ?
C25_21 C26_21 C21_21 120.0(9) . . ?
C25_21 C26_21 H26_21 120.0 . . ?
C25_21 C27_21 H27A_21 109.7 . . ?
C25_21 C27_21 H27B_21 109.7 . . ?
H27A_21 C27_21 H27B_21 108.2 . . ?
C28_21 C27_21 C25_21 109.7(2) . . ?
C28_21 C27_21 H27A_21 109.7 . . ?
C28_21 C27_21 H27B_21 109.7 . . ?
C27_21 C28_21 H28A_21 109.5 . . ?
C27_21 C28_21 H28B_21 109.5 . . ?
C27_21 C28_21 H28C_21 109.5 . . ?
H28A_21 C28_21 H28B_21 109.5 . . ?
H28A_21 C28_21 H28C_21 109.5 . . ?
H28B_21 C28_21 H28C_21 109.5 . . ?
C24'_20 C1_22 H1_22 115.9 . . ?
C2_22 C1_22 C24'_20 128.3(10) . . ?
C2_22 C1_22 H1_22 115.9 . . ?
C1_22 C2_22 C11_22 131.0(10) . . ?
C1_22 C2_22 C21_22 124.3(11) . . ?
C21_22 C2_22 C11_22 104.4(9) . . ?
C12_22 C11_22 C2_22 107.2(10) . . ?
C16_22 C11_22 C2_22 134.0(9) . . ?
C16_22 C11_22 C12_22 118.8(11) . . ?
C11_22 C12_22 C22_22 108.7(10) . . ?
C13_22 C12_22 C11_22 119.2(13) . . ?
C13_22 C12_22 C22_22 132.1(11) . . ?
C12_22 C13_22 H13_22 119.8 . . ?
C14_22 C13_22 C12_22 120.4(12) . . ?
C14_22 C13_22 H13_22 119.8 . . ?
C13_22 C14_22 H14_22 119.5 . . ?
C13_22 C14_22 C15_22 120.9(12) . . ?
C15_22 C14_22 H14_22 119.5 . . ?
C14_22 C15_22 C17_22 118.3(11) . . ?
C16_22 C15_22 C14_22 118.7(10) . . ?
C16_22 C15_22 C17_22 122.9(10) . . ?
C11_22 C16_22 H16_22 119.1 . . ?
C15_22 C16_22 C11_22 121.8(10) . . ?
C15_22 C16_22 H16_22 119.1 . . ?
C15_22 C17_22 H17A_22 109.6 . . ?
C15_22 C17_22 H17B_22 109.6 . . ?
H17A_22 C17_22 H17B_22 108.2 . . ?
C18_22 C17_22 C15_22 110.1(2) . . ?
C18_22 C17_22 H17A_22 109.6 . . ?
C18_22 C17_22 H17B_22 109.6 . . ?
C17_22 C18_22 H18A_22 109.5 . . ?
C17_22 C18_22 H18B_22 109.5 . . ?
C17_22 C18_22 H18C_22 109.5 . . ?
H18A_22 C18_22 H18B_22 109.5 . . ?
H18A_22 C18_22 H18C_22 109.5 . . ?
H18B_22 C18_22 H18C_22 109.5 . . ?
C22_22 C21_22 C2_22 110.8(12) . . ?
C22_22 C21_22 C26_22 121.3(11) . . ?
C26_22 C21_22 C2_22 127.9(11) . . ?
C21_22 C22_22 C12_22 108.9(10) . . ?
C21_22 C22_22 C23_22 118.3(14) . . ?
C23_22 C22_22 C12_22 132.9(12) . . ?
C22_22 C23_22 H23_22 119.8 . . ?
C24_22 C23_22 C22_22 120.3(14) . . ?
C24_22 C23_22 H23_22 119.8 . . ?
C23_22 C24_22 H24_22 117.8 . . ?
C23_22 C24_22 C25_22 124.4(12) . . ?
C25_22 C24_22 H24_22 117.8 . . ?
C24_22 C25_22 C26_22 114.3(11) . . ?
C24_22 C25_22 C27_22 127.8(11) . . ?
C26_22 C25_22 C27_22 117.6(11) . . ?
C21_22 C26_22 H26_22 119.3 . . ?
C25_22 C26_22 C21_22 121.4(11) . . ?
C25_22 C26_22 H26_22 119.3 . . ?
C25_22 C27_22 H27A_22 109.7 . . ?
C25_22 C27_22 H27B_22 109.7 . . ?
C25_22 C27_22 H27C_22 109.7 . . ?
C25_22 C27_22 H27D_22 109.7 . . ?
H27A_22 C27_22 H27B_22 108.2 . . ?
H27C_22 C27_22 H27D_22 108.2 . . ?
C28A_22 C27_22 C25_22 109.9(2) . . ?
C28A_22 C27_22 H27A_22 109.7 . . ?
C28A_22 C27_22 H27B_22 109.7 . . ?
C28B_22 C27_22 C25_22 109.9(2) . . ?
C28B_22 C27_22 H27C_22 109.7 . . ?
C28B_22 C27_22 H27D_22 109.7 . . ?
C27_22 C28A_22 H28A_22 109.5 . . ?
C27_22 C28A_22 H28B_22 109.5 . . ?
C27_22 C28A_22 H28C_22 109.5 . . ?
H28A_22 C28A_22 H28B_22 109.5 . . ?
H28A_22 C28A_22 H28C_22 109.5 . . ?
H28B_22 C28A_22 H28C_22 109.5 . . ?
C27_22 C28B_22 H28D_22 109.5 . . ?
C27_22 C28B_22 H28E_22 109.5 . . ?
C27_22 C28B_22 H28F_22 109.5 . . ?
H28D_22 C28B_22 H28E_22 109.5 . . ?
H28D_22 C28B_22 H28F_22 109.5 . . ?
H28E_22 C28B_22 H28F_22 109.5 . . ?
C14'_10 C1_11 H1_11 115.4 . . ?
C2_11 C1_11 C14'_10 129.2(8) . . ?
C2_11 C1_11 H1_11 115.4 . . ?
C1_11 C2_11 C11_11 124.4(9) . . ?
C1_11 C2_11 C21_11 131.2(8) . . ?
C21_11 C2_11 C11_11 104.4(8) . . ?
C12_11 C11_11 C2_11 110.5(9) . . ?
C16_11 C11_11 C2_11 128.4(9) . . ?
C16_11 C11_11 C12_11 121.1(9) . . ?
C11_11 C12_11 C13_11 122.2(10) . . ?
C11_11 C12_11 C22_11 108.0(9) . . ?
C13_11 C12_11 C22_11 129.8(9) . . ?
C12_11 C13_11 H13_11 121.5 . . ?
C14_11 C13_11 C12_11 117.0(10) . . ?
C14_11 C13_11 H13_11 121.5 . . ?
C13_11 C14_11 H14_11 118.4 . . ?
C13_11 C14_11 C15_11 123.2(9) . . ?
C15_11 C14_11 H14_11 118.4 . . ?
C14_11 C15_11 C16_11 117.4(8) . . ?
C14_11 C15_11 C17_11 125.3(9) . . ?
C16_11 C15_11 C17_11 117.3(9) . . ?
C11_11 C16_11 C15_11 119.1(9) . . ?
C11_11 C16_11 H16_11 120.4 . . ?
C15_11 C16_11 H16_11 120.4 . . ?
C15_11 C17_11 H17A_11 109.7 . . ?
C15_11 C17_11 H17B_11 109.7 . . ?
C15_11 C17_11 H17C_11 109.7 . . ?
C15_11 C17_11 H17D_11 109.7 . . ?
C15_11 C17_11 C18A_11 109.9(2) . . ?
C15_11 C17_11 C18B_11 109.8(2) . . ?
H17A_11 C17_11 H17B_11 108.2 . . ?
H17C_11 C17_11 H17D_11 108.2 . . ?
C18A_11 C17_11 H17A_11 109.7 . . ?
C18A_11 C17_11 H17B_11 109.7 . . ?
C18B_11 C17_11 H17C_11 109.7 . . ?
C18B_11 C17_11 H17D_11 109.7 . . ?
C17_11 C18A_11 H18A_11 109.5 . . ?
C17_11 C18A_11 H18B_11 109.5 . . ?
C17_11 C18A_11 H18C_11 109.5 . . ?
H18A_11 C18A_11 H18B_11 109.5 . . ?
H18A_11 C18A_11 H18C_11 109.5 . . ?
H18B_11 C18A_11 H18C_11 109.5 . . ?
C17_11 C18B_11 H18D_11 109.5 . . ?
C17_11 C18B_11 H18E_11 109.5 . . ?
C17_11 C18B_11 H18F_11 109.5 . . ?
H18D_11 C18B_11 H18E_11 109.5 . . ?
H18D_11 C18B_11 H18F_11 109.5 . . ?
H18E_11 C18B_11 H18F_11 109.5 . . ?
C22_11 C21_11 C2_11 107.5(8) . . ?
C26_11 C21_11 C2_11 132.4(10) . . ?
C26_11 C21_11 C22_11 120.0(10) . . ?
C21_11 C22_11 C12_11 109.6(9) . . ?
C23_11 C22_11 C12_11 130.6(10) . . ?
C23_11 C22_11 C21_11 119.7(10) . . ?
C22_11 C23_11 H23_11 120.7 . . ?
C24_11 C23_11 C22_11 118.6(13) . . ?
C24_11 C23_11 H23_11 120.7 . . ?
C23_11 C24_11 H24_11 118.6 . . ?
C23_11 C24_11 C25_11 122.9(13) . . ?
C25_11 C24_11 H24_11 118.6 . . ?
C24_11 C25_11 C27_11 119.7(12) . . ?
C26_11 C25_11 C24_11 117.4(10) . . ?
C26_11 C25_11 C27_11 122.8(11) . . ?
C21_11 C26_11 C25_11 120.8(11) . . ?
C21_11 C26_11 H26_11 119.6 . . ?
C25_11 C26_11 H26_11 119.6 . . ?
C25_11 C27_11 H27A_11 109.7 . . ?
C25_11 C27_11 H27B_11 109.7 . . ?
C25_11 C27_11 H27C_11 109.7 . . ?
C25_11 C27_11 H27D_11 109.7 . . ?
H27A_11 C27_11 H27B_11 108.2 . . ?
H27C_11 C27_11 H27D_11 108.2 . . ?
C28A_11 C27_11 C25_11 109.8(2) . . ?
C28A_11 C27_11 H27A_11 109.7 . . ?
C28A_11 C27_11 H27B_11 109.7 . . ?
C28B_11 C27_11 C25_11 109.8(2) . . ?
C28B_11 C27_11 H27C_11 109.7 . . ?
C28B_11 C27_11 H27D_11 109.7 . . ?
C27_11 C28A_11 H28A_11 109.5 . . ?
C27_11 C28A_11 H28B_11 109.5 . . ?
C27_11 C28A_11 H28C_11 109.5 . . ?
H28A_11 C28A_11 H28B_11 109.5 . . ?
H28A_11 C28A_11 H28C_11 109.5 . . ?
H28B_11 C28A_11 H28C_11 109.5 . . ?
C27_11 C28B_11 H28D_11 109.5 . . ?
C27_11 C28B_11 H28E_11 109.5 . . ?
C27_11 C28B_11 H28F_11 109.5 . . ?
H28D_11 C28B_11 H28E_11 109.5 . . ?
H28D_11 C28B_11 H28F_11 109.5 . . ?
H28E_11 C28B_11 H28F_11 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1'_10 C2'_10 C3'_10 C4'_10 -1.3(10) . . . . ?
S1'_10 C2'_10 C11'_10 C16'_10 -174.5(4) . . . . ?
S1'_10 C2'_10 C11'_10 C12'_10 3.3(8) . . . . ?
S1'_10 C5'_10 C21'_10 C22'_10 -18.8(9) . . . . ?
S1'_10 C5'_10 C21'_10 C26'_10 155.8(5) . . . . ?
C2'_10 S1'_10 C5'_10 C4'_10 1.2(7) . . . . ?
C2'_10 S1'_10 C5'_10 C21'_10 -176.3(7) . . . . ?
C2'_10 C3'_10 C4'_10 C5'_10 2.4(12) . . . . ?
C2'_10 C11'_10 C12'_10 C13'_10 -177.8(6) . . . . ?
C3'_10 C2'_10 C11'_10 C16'_10 1.4(11) . . . . ?
C3'_10 C2'_10 C11'_10 C12'_10 179.2(8) . . . . ?
C3'_10 C4'_10 C5'_10 S1'_10 -2.2(10) . . . . ?
C3'_10 C4'_10 C5'_10 C21'_10 175.1(8) . . . . ?
C4'_10 C5'_10 C21'_10 C22'_10 164.2(8) . . . . ?
C4'_10 C5'_10 C21'_10 C26'_10 -21.3(11) . . . . ?
C5'_10 S1'_10 C2'_10 C3'_10 0.1(7) . . . . ?
C5'_10 S1'_10 C2'_10 C11'_10 176.7(6) . . . . ?
C5'_10 C21'_10 C26'_10 C25'_10 -174.6(6) . . . . ?
C16'_10 C11'_10 C12'_10 C13'_10 0.0 . . . . ?
C11'_10 C2'_10 C3'_10 C4'_10 -177.6(8) . . . . ?
C11'_10 C16'_10 C15'_10 C14'_10 0.0 . . . . ?
C11'_10 C12'_10 C13'_10 C14'_10 0.0 . . . . ?
C12'_10 C13'_10 C14'_10 C15'_10 0.0 . . . . ?
C12'_10 C13'_10 C14'_10 C1_11 -177.8(7) . . . . ?
C13'_10 C14'_10 C15'_10 C16'_10 0.0 . . . . ?
C13'_10 C14'_10 C1_11 C2_11 -138.4(9) . . . . ?
C14'_10 C1_11 C2_11 C11_11 -169.6(9) . . . . ?
C14'_10 C1_11 C2_11 C21_11 8.2(18) . . . . ?
C15'_10 C16'_10 C11'_10 C2'_10 177.8(6) . . . . ?
C15'_10 C16'_10 C11'_10 C12'_10 0.0 . . . . ?
C15'_10 C14'_10 C1_11 C2_11 43.8(12) . . . . ?
C25'_10 C24'_10 C23'_10 C22'_10 0.0 . . . . ?
C25'_10 C24'_10 C1_12 C2_12 153.2(9) . . . . ?
C24'_10 C25'_10 C26'_10 C21'_10 0.0 . . . . ?
C24'_10 C23'_10 C22'_10 C21'_10 0.0 . . . . ?
C24'_10 C1_12 C2_12 C11_12 -11.1(18) . . . . ?
C24'_10 C1_12 C2_12 C21_12 161.1(9) . . . . ?
C23'_10 C24'_10 C1_12 C2_12 -33.0(13) . . . . ?
C23'_10 C22'_10 C21'_10 C5'_10 174.5(6) . . . . ?
C23'_10 C22'_10 C21'_10 C26'_10 0.0 . . . . ?
C22'_10 C21'_10 C26'_10 C25'_10 0.0 . . . . ?
C26'_10 C25'_10 C24'_10 C23'_10 0.0 . . . . ?
C26'_10 C25'_10 C24'_10 C1_12 173.8(7) . . . . ?
C1_12 C24'_10 C23'_10 C22'_10 -173.7(7) . . . . ?
C1_12 C2_12 C11_12 C12_12 169.2(10) . . . . ?
C1_12 C2_12 C11_12 C16_12 -19.0(18) . . . . ?
C1_12 C2_12 C21_12 C22_12 -168.1(9) . . . . ?
C1_12 C2_12 C21_12 C26_12 10.1(17) . . . . ?
C2_12 C11_12 C12_12 C13_12 179.4(10) . . . . ?
C2_12 C11_12 C12_12 C22_12 1.5(11) . . . . ?
C2_12 C11_12 C16_12 C15_12 -174.6(10) . . . . ?
C2_12 C21_12 C22_12 C12_12 -4.9(11) . . . . ?
C2_12 C21_12 C22_12 C23_12 177.3(10) . . . . ?
C2_12 C21_12 C26_12 C25_12 -179.5(10) . . . . ?
C11_12 C2_12 C21_12 C22_12 5.7(11) . . . . ?
C11_12 C2_12 C21_12 C26_12 -176.1(10) . . . . ?
C11_12 C12_12 C13_12 C14_12 -4.7(17) . . . . ?
C11_12 C12_12 C22_12 C21_12 2.0(11) . . . . ?
C11_12 C12_12 C22_12 C23_12 179.6(11) . . . . ?
C12_12 C11_12 C16_12 C15_12 -3.4(16) . . . . ?
C12_12 C13_12 C14_12 C15_12 0.3(19) . . . . ?
C12_12 C22_12 C23_12 C24_12 -175.9(11) . . . . ?
C13_12 C12_12 C22_12 C21_12 -175.6(11) . . . . ?
C13_12 C12_12 C22_12 C23_12 2.0(19) . . . . ?
C13_12 C14_12 C15_12 C16_12 3(2) . . . . ?
C13_12 C14_12 C15_12 C17_12 178.1(11) . . . . ?
C14_12 C15_12 C16_12 C11_12 -0.9(18) . . . . ?
C14_12 C15_12 C17_12 C18A_12 111(2) . . . . ?
C14_12 C15_12 C17_12 C18B_12 -104(3) . . . . ?
C16_12 C11_12 C12_12 C13_12 6.4(15) . . . . ?
C16_12 C11_12 C12_12 C22_12 -171.5(9) . . . . ?
C16_12 C15_12 C17_12 C18A_12 -73(2) . . . . ?
C16_12 C15_12 C17_12 C18B_12 71(3) . . . . ?
C17_12 C15_12 C16_12 C11_12 -176.4(10) . . . . ?
C21_12 C2_12 C11_12 C12_12 -4.3(10) . . . . ?
C21_12 C2_12 C11_12 C16_12 167.6(10) . . . . ?
C21_12 C22_12 C23_12 C24_12 1.3(17) . . . . ?
C22_12 C12_12 C13_12 C14_12 172.6(10) . . . . ?
C22_12 C21_12 C26_12 C25_12 -1.4(16) . . . . ?
C22_12 C23_12 C24_12 C25_12 0.9(18) . . . . ?
C23_12 C24_12 C25_12 C26_12 -3.4(17) . . . . ?
C23_12 C24_12 C25_12 C27_12 180.0(10) . . . . ?
C24_12 C25_12 C26_12 C21_12 3.6(16) . . . . ?
C24_12 C25_12 C27_12 C28_12 -106.5(14) . . . . ?
C26_12 C21_12 C22_12 C12_12 176.8(9) . . . . ?
C26_12 C21_12 C22_12 C23_12 -1.1(16) . . . . ?
C26_12 C25_12 C27_12 C28_12 76.9(15) . . . . ?
C27_12 C25_12 C26_12 C21_12 -179.8(9) . . . . ?
S1'_20 C2'_20 C3'_20 C4'_20 0.2(11) . . . . ?
S1'_20 C2'_20 C11'_20 C12'_20 22.9(8) . . . . ?
S1'_20 C2'_20 C11'_20 C16'_20 -157.6(5) . . . . ?
S1'_20 C5'_20 C21'_20 C26'_20 156.5(5) . . . . ?
S1'_20 C5'_20 C21'_20 C22'_20 -20.6(9) . . . . ?
C2'_20 S1'_20 C5'_20 C4'_20 0.8(8) . . . . ?
C2'_20 S1'_20 C5'_20 C21'_20 -173.2(7) . . . . ?
C2'_20 C3'_20 C4'_20 C5'_20 0.4(13) . . . . ?
C2'_20 C11'_20 C16'_20 C15'_20 -179.6(6) . . . . ?
C3'_20 C2'_20 C11'_20 C12'_20 -157.4(8) . . . . ?
C3'_20 C2'_20 C11'_20 C16'_20 22.1(12) . . . . ?
C3'_20 C4'_20 C5'_20 S1'_20 -0.8(11) . . . . ?
C3'_20 C4'_20 C5'_20 C21'_20 172.5(8) . . . . ?
C4'_20 C5'_20 C21'_20 C26'_20 -16.2(12) . . . . ?
C4'_20 C5'_20 C21'_20 C22'_20 166.8(8) . . . . ?
C5'_20 S1'_20 C2'_20 C3'_20 -0.6(8) . . . . ?
C5'_20 S1'_20 C2'_20 C11'_20 179.2(7) . . . . ?
C5'_20 C21'_20 C22'_20 C23'_20 177.0(7) . . . . ?
C12'_20 C11'_20 C16'_20 C15'_20 0.0 . . . . ?
C11'_20 C2'_20 C3'_20 C4'_20 -179.5(8) . . . . ?
C11'_20 C12'_20 C13'_20 C14'_20 0.0 . . . . ?
C11'_20 C16'_20 C15'_20 C14'_20 0.0 . . . . ?
C16'_20 C15'_20 C14'_20 C13'_20 0.0 . . . . ?
C16'_20 C15'_20 C14'_20 C1_21 175.7(7) . . . . ?
C15'_20 C14'_20 C13'_20 C12'_20 0.0 . . . . ?
C15'_20 C14'_20 C1_21 C2_21 43.3(14) . . . . ?
C14'_20 C1_21 C2_21 C11_21 -179.6(10) . . . . ?
C14'_20 C1_21 C2_21 C21_21 10(2) . . . . ?
C13'_20 C12'_20 C11'_20 C2'_20 179.5(6) . . . . ?
C13'_20 C12'_20 C11'_20 C16'_20 0.0 . . . . ?
C13'_20 C14'_20 C1_21 C2_21 -140.9(10) . . . . ?
C23'_20 C24'_20 C25'_20 C26'_20 0.0 . . . . ?
C23'_20 C24'_20 C1_22 C2_22 -48.6(12) . . . . ?
C24'_20 C23'_20 C22'_20 C21'_20 0.0 . . . . ?
C24'_20 C25'_20 C26'_20 C21'_20 0.0 . . . . ?
C24'_20 C1_22 C2_22 C11_22 -14.0(17) . . . . ?
C24'_20 C1_22 C2_22 C21_22 173.4(9) . . . . ?
C25'_20 C24'_20 C1_22 C2_22 139.4(9) . . . . ?
C25'_20 C26'_20 C21'_20 C5'_20 -177.1(6) . . . . ?
C25'_20 C26'_20 C21'_20 C22'_20 0.0 . . . . ?
C26'_20 C21'_20 C22'_20 C23'_20 0.0 . . . . ?
C22'_20 C23'_20 C24'_20 C25'_20 0.0 . . . . ?
C22'_20 C23'_20 C24'_20 C1_22 -171.9(7) . . . . ?
C1_21 C14'_20 C13'_20 C12'_20 -175.9(7) . . . . ?
C1_21 C2_21 C11_21 C12_21 -176.5(10) . . . . ?
C1_21 C2_21 C11_21 C16_21 3(2) . . . . ?
C1_21 C2_21 C21_21 C22_21 174.3(12) . . . . ?
C1_21 C2_21 C21_21 C26_21 0(2) . . . . ?
C2_21 C11_21 C12_21 C13_21 179.7(10) . . . . ?
C2_21 C11_21 C12_21 C22_21 3.0(13) . . . . ?
C2_21 C11_21 C16_21 C15_21 -177.3(13) . . . . ?
C2_21 C21_21 C22_21 C12_21 -0.6(11) . . . . ?
C2_21 C21_21 C22_21 C23_21 -178.6(10) . . . . ?
C2_21 C21_21 C26_21 C25_21 177.0(11) . . . . ?
C11_21 C2_21 C21_21 C22_21 2.3(11) . . . . ?
C11_21 C2_21 C21_21 C26_21 -171.5(11) . . . . ?
C11_21 C12_21 C13_21 C14_21 -2.5(18) . . . . ?
C11_21 C12_21 C22_21 C21_21 -1.5(12) . . . . ?
C11_21 C12_21 C22_21 C23_21 176.2(11) . . . . ?
C12_21 C11_21 C16_21 C15_21 2(2) . . . . ?
C12_21 C13_21 C14_21 C15_21 3(2) . . . . ?
C12_21 C22_21 C23_21 C24_21 -178.6(11) . . . . ?
C13_21 C12_21 C22_21 C21_21 -177.7(11) . . . . ?
C13_21 C12_21 C22_21 C23_21 0(2) . . . . ?
C13_21 C14_21 C15_21 C16_21 0(2) . . . . ?
C13_21 C14_21 C15_21 C17_21 177.1(12) . . . . ?
C14_21 C15_21 C16_21 C11_21 -2(2) . . . . ?
C14_21 C15_21 C17_21 C18B_21 82(3) . . . . ?
C14_21 C15_21 C17_21 C18A_21 30(3) . . . . ?
C16_21 C11_21 C12_21 C13_21 0.2(18) . . . . ?
C16_21 C11_21 C12_21 C22_21 -176.4(10) . . . . ?
C16_21 C15_21 C17_21 C18B_21 -100(3) . . . . ?
C16_21 C15_21 C17_21 C18A_21 -153(2) . . . . ?
C17_21 C15_21 C16_21 C11_21 -179.6(12) . . . . ?
C21_21 C2_21 C11_21 C12_21 -3.4(12) . . . . ?
C21_21 C2_21 C11_21 C16_21 176.0(12) . . . . ?
C21_21 C22_21 C23_21 C24_21 -1.2(17) . . . . ?
C22_21 C12_21 C13_21 C14_21 173.3(12) . . . . ?
C22_21 C21_21 C26_21 C25_21 3.7(15) . . . . ?
C22_21 C23_21 C24_21 C25_21 6.1(17) . . . . ?
C23_21 C24_21 C25_21 C26_21 -6.0(16) . . . . ?
C23_21 C24_21 C25_21 C27_21 176.5(9) . . . . ?
C24_21 C25_21 C26_21 C21_21 1.2(15) . . . . ?
C24_21 C25_21 C27_21 C28_21 -94.3(13) . . . . ?
C26_21 C21_21 C22_21 C12_21 174.2(9) . . . . ?
C26_21 C21_21 C22_21 C23_21 -3.7(15) . . . . ?
C26_21 C25_21 C27_21 C28_21 88.2(12) . . . . ?
C27_21 C25_21 C26_21 C21_21 178.7(8) . . . . ?
C1_22 C24'_20 C25'_20 C26'_20 172.1(7) . . . . ?
C1_22 C2_22 C11_22 C12_22 -173.8(10) . . . . ?
C1_22 C2_22 C11_22 C16_22 3.7(18) . . . . ?
C1_22 C2_22 C21_22 C22_22 175.0(10) . . . . ?
C1_22 C2_22 C21_22 C26_22 -5.7(17) . . . . ?
C2_22 C11_22 C12_22 C13_22 -178.6(10) . . . . ?
C2_22 C11_22 C12_22 C22_22 -0.5(11) . . . . ?
C2_22 C11_22 C16_22 C15_22 -177.4(10) . . . . ?
C2_22 C21_22 C22_22 C12_22 -1.1(12) . . . . ?
C2_22 C21_22 C22_22 C23_22 178.5(9) . . . . ?
C2_22 C21_22 C26_22 C25_22 -178.5(10) . . . . ?
C11_22 C2_22 C21_22 C22_22 0.7(11) . . . . ?
C11_22 C2_22 C21_22 C26_22 -180.0(10) . . . . ?
C11_22 C12_22 C13_22 C14_22 -4.1(17) . . . . ?
C11_22 C12_22 C22_22 C21_22 1.0(12) . . . . ?
C11_22 C12_22 C22_22 C23_22 -178.5(11) . . . . ?
C12_22 C11_22 C16_22 C15_22 -0.2(15) . . . . ?
C12_22 C13_22 C14_22 C15_22 1.4(19) . . . . ?
C12_22 C22_22 C23_22 C24_22 -179.6(12) . . . . ?
C13_22 C12_22 C22_22 C21_22 178.7(12) . . . . ?
C13_22 C12_22 C22_22 C23_22 -1(2) . . . . ?
C13_22 C14_22 C15_22 C16_22 2.0(17) . . . . ?
C13_22 C14_22 C15_22 C17_22 178.7(10) . . . . ?
C14_22 C15_22 C16_22 C11_22 -2.6(15) . . . . ?
C14_22 C15_22 C17_22 C18_22 119.9(13) . . . . ?
C16_22 C11_22 C12_22 C13_22 3.5(15) . . . . ?
C16_22 C11_22 C12_22 C22_22 -178.4(9) . . . . ?
C16_22 C15_22 C17_22 C18_22 -63.5(15) . . . . ?
C17_22 C15_22 C16_22 C11_22 -179.1(8) . . . . ?
C21_22 C2_22 C11_22 C12_22 -0.1(10) . . . . ?
C21_22 C2_22 C11_22 C16_22 177.4(10) . . . . ?
C21_22 C22_22 C23_22 C24_22 1.0(17) . . . . ?
C22_22 C12_22 C13_22 C14_22 178.4(12) . . . . ?
C22_22 C21_22 C26_22 C25_22 0.8(17) . . . . ?
C22_22 C23_22 C24_22 C25_22 -1(2) . . . . ?
C23_22 C24_22 C25_22 C26_22 0.9(18) . . . . ?
C23_22 C24_22 C25_22 C27_22 174.7(12) . . . . ?
C24_22 C25_22 C26_22 C21_22 -0.7(16) . . . . ?
C24_22 C25_22 C27_22 C28A_22 15(2) . . . . ?
C24_22 C25_22 C27_22 C28B_22 76(2) . . . . ?
C26_22 C21_22 C22_22 C12_22 179.6(10) . . . . ?
C26_22 C21_22 C22_22 C23_22 -0.8(16) . . . . ?
C26_22 C25_22 C27_22 C28A_22 -171.7(16) . . . . ?
C26_22 C25_22 C27_22 C28B_22 -110.7(19) . . . . ?
C27_22 C25_22 C26_22 C21_22 -175.2(10) . . . . ?
C1_11 C14'_10 C15'_10 C16'_10 177.7(7) . . . . ?
C1_11 C2_11 C11_11 C12_11 175.6(10) . . . . ?
C1_11 C2_11 C11_11 C16_11 -2.5(17) . . . . ?
C1_11 C2_11 C21_11 C22_11 -175.8(11) . . . . ?
C1_11 C2_11 C21_11 C26_11 8(2) . . . . ?
C2_11 C11_11 C12_11 C13_11 -176.0(10) . . . . ?
C2_11 C11_11 C12_11 C22_11 2.0(12) . . . . ?
C2_11 C11_11 C16_11 C15_11 177.2(9) . . . . ?
C2_11 C21_11 C22_11 C12_11 -1.2(13) . . . . ?
C2_11 C21_11 C22_11 C23_11 174.7(12) . . . . ?
C2_11 C21_11 C26_11 C25_11 -177.8(13) . . . . ?
C11_11 C2_11 C21_11 C22_11 2.3(11) . . . . ?
C11_11 C2_11 C21_11 C26_11 -173.6(13) . . . . ?
C11_11 C12_11 C13_11 C14_11 -2.2(16) . . . . ?
C11_11 C12_11 C22_11 C21_11 -0.5(13) . . . . ?
C11_11 C12_11 C22_11 C23_11 -175.9(14) . . . . ?
C12_11 C11_11 C16_11 C15_11 -0.7(16) . . . . ?
C12_11 C13_11 C14_11 C15_11 0.6(17) . . . . ?
C12_11 C22_11 C23_11 C24_11 -177.2(14) . . . . ?
C13_11 C12_11 C22_11 C21_11 177.3(11) . . . . ?
C13_11 C12_11 C22_11 C23_11 2(2) . . . . ?
C13_11 C14_11 C15_11 C16_11 0.8(17) . . . . ?
C13_11 C14_11 C15_11 C17_11 -178.0(11) . . . . ?
C14_11 C15_11 C16_11 C11_11 -0.7(16) . . . . ?
C14_11 C15_11 C17_11 C18A_11 -32.3(17) . . . . ?
C14_11 C15_11 C17_11 C18B_11 -85(2) . . . . ?
C16_11 C11_11 C12_11 C13_11 2.2(16) . . . . ?
C16_11 C11_11 C12_11 C22_11 -179.7(10) . . . . ?
C16_11 C15_11 C17_11 C18A_11 149.0(13) . . . . ?
C16_11 C15_11 C17_11 C18B_11 97(2) . . . . ?
C17_11 C15_11 C16_11 C11_11 178.1(9) . . . . ?
C21_11 C2_11 C11_11 C12_11 -2.7(11) . . . . ?
C21_11 C2_11 C11_11 C16_11 179.2(11) . . . . ?
C21_11 C22_11 C23_11 C24_11 8(2) . . . . ?
C22_11 C12_11 C13_11 C14_11 -179.7(11) . . . . ?
C22_11 C21_11 C26_11 C25_11 7(2) . . . . ?
C22_11 C23_11 C24_11 C25_11 -5(3) . . . . ?
C23_11 C24_11 C25_11 C26_11 3(3) . . . . ?
C23_11 C24_11 C25_11 C27_11 -176.6(15) . . . . ?
C24_11 C25_11 C26_11 C21_11 -4(2) . . . . ?
C24_11 C25_11 C27_11 C28A_11 -117(2) . . . . ?
C24_11 C25_11 C27_11 C28B_11 139(3) . . . . ?
C26_11 C21_11 C22_11 C12_11 175.2(11) . . . . ?
C26_11 C21_11 C22_11 C23_11 -8.8(19) . . . . ?
C26_11 C25_11 C27_11 C28A_11 64(3) . . . . ?
C26_11 C25_11 C27_11 C28B_11 -40(3) . . . . ?
C27_11 C25_11 C26_11 C21_11 175.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(15)
2 0.40(5)
3 0.06(13)
4 -0.01(5)

# start Validation Reply Form
_vrf_THETM01_C2-BFMPT            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No observed reflections above 1.0Ang due to high static disorder
 (confirmed by another experiment at 80K). Discussed in a manuscript
 in details.
;
_vrf_PLAT089_C2-BFMPT            
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.66 Note  
RESPONSE: No observed reflections above 1.0Ang. Number of independent
 parameters was redused by use of restraints and constraints.
;
_vrf_PLAT220_C2-BFMPT            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: There are both well-localized (diphenylthiophene = _ptp) and
 highly-disordered (alkyl substituents of fluorene = _flu) parts in the
 crystal structure.
;
_vrf_PLAT242_C2-BFMPT            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of     C27_11 Check 
RESPONSE: Abnormally high Ueq for some C28(a,b)_flu due to limited detalization
 of the structure model.
;
_vrf_PLAT340_C2-BFMPT            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01357 Ang.  
RESPONSE: Indeed, due to low data resolution and forcedly limited model
 detalization.
;
_vrf_PLAT922_C2-BFMPT            
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0095 Check 
RESPONSE: Calculated automatically. May be due to some differences of SHELXL
 and PLATON floating point operations details.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_C8-BFMPT
_database_code_depnum_ccdc_archive 'CCDC 2047980'
loop_
_audit_author_name
_audit_author_address
'Alina Sonina'
;Vorozhtsov Novosibirsk Institute of Organic Chemistry of SB RAS
Russia
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
2,5-bis(4-((2,7-dioctyl-9H-fluoren-9-ylidene)methyl)phenyl)thiophene
_chemical_formula_moiety         'C76 H92 S'
_chemical_formula_sum            'C76 H92 S'
_chemical_formula_weight         1037.55
_chemical_melting_point          362,15
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5891(11)
_cell_length_b                   56.499(12)
_cell_length_c                   19.860(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.756(5)
_cell_angle_gamma                90
_cell_volume                     6268(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      19.26
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.7953.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25860
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        18.670
_diffrn_reflns_theta_max         18.670
_diffrn_reflns_theta_min         1.442
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3157
_reflns_number_total             4531
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     1413
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1155
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1565P)²+31.1144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3063
_refine_ls_wR_factor_ref         0.3391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15_21-C17_21 = C17_21-C18_21 = C18_21-C19_21 = C19_21-C1A_21 = C1A_21-C1B_21
 = C1B_21-C1C_21 = C1C_21-C1D_21 = C1D_21-C1E_21
 C15_22-C17_22 = C17_22-C18_22 = C18_22-C19_22 = C19_22-C1A_22 = C1A_22-C1B_22
 = C1B_22-C1C_22 = C1C_22-C1D_22 = C1D_22-C1E_22
 C17_111-C17_111 = C18_111-C18_111 = C19_111-C19_111 = C1A_111-C1A_111 =
 C1B_111-C1B_111 = C1C_111-C1C_111 = C1D_111-C1D_111 = C1E_111-?
 C17_112-C17_112 = C18_112-C18_112 = C19_112-C19_112 = C1A_112-C1A_112 =
 C1B_112-C1B_112 = C1C_112-C1C_112 = C1D_112-C1D_112 = C1E_112-?
 1.54 with sigma of 0.001
 C25_11-C27_11 = C27_11-C28_11 = C28_11-C29_11 = C29_11-C2A_11 = C2A_11-C2B_11
 = C2B_11-C2C_11 = C2C_11-C2D_11 = C2D_11-C2E_11
 C25_21-C27_21 = C27_21-C28_21 = C28_21-C29_21 = C29_21-C2A_21 = C2A_21-C2B_21
 = C2B_21-C2C_21 = C2C_21-C2D_21 = C2D_21-C2E_21
 C25_22-C27_22 = C27_22-C28_22 = C28_22-C29_22 = C29_22-C2A_22 = C2A_22-C2B_22
 = C2B_22-C2C_22 = C2C_22-C2D_22 = C2D_22-C2E_22
 1.54 with sigma of 0.001
 C15_21-C18_21 = C17_21-C19_21 = C18_21-C1A_21 = C19_21-C1B_21 = C1A_21-C1C_21
 = C1B_21-C1D_21 = C1C_21-C1E_21
 C15_22-C18_22 = C17_22-C19_22 = C18_22-C1A_22 = C19_22-C1B_22 = C1A_22-C1C_22
 = C1B_22-C1D_22 = C1C_22-C1E_22
 C18_111-C17_111 = C19_111-C18_111 = C1A_111-C19_111 = C1B_111-C1A_111 =
 C1C_111-C1B_111 = C1D_111-C1C_111 = C1E_111-?
 C18_112-C17_112 = C19_112-C18_112 = C1A_112-C19_112 = C1B_112-C1A_112 =
 C1C_112-C1B_112 = C1D_112-C1C_112 = C1E_112-?
 2.52 with sigma of 0.002
 C25_11-C28_11 = C27_11-C29_11 = C28_11-C2A_11 = C29_11-C2B_11 = C2A_11-C2C_11
 = C2B_11-C2D_11 = C2C_11-C2E_11
 C25_21-C28_21 = C27_21-C29_21 = C28_21-C2A_21 = C29_21-C2B_21 = C2A_21-C2C_21
 = C2B_21-C2D_21 = C2C_21-C2E_21
 C25_22-C28_22 = C27_22-C29_22 = C28_22-C2A_22 = C29_22-C2B_22 = C2A_22-C2C_22
 = C2B_22-C2D_22 = C2C_22-C2E_22
 2.52 with sigma of 0.002
 S1'_10-C2'_10 \\sim S1'_10-C5'_10
 with sigma of 0.02
 C12_11-C22_11
 C12_21-C22_21
 C12_22-C22_22
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 with sigma of 0.02
 C2_11-C11_11 \\sim C2_11-C21_11
 C2_21-C11_21 \\sim C2_21-C21_21
 C2_22-C11_22 \\sim C2_22-C21_22
 with sigma of 0.02
 C11_11-C12_11 \\sim C21_11-C22_11
 C11_21-C12_21 \\sim C21_21-C22_21
 C11_22-C12_22 \\sim C21_22-C22_22
 with sigma of 0.02
 C3'_10-C4'_10
 with sigma of 0.02
 C13_11-C12_11 \\sim C23_11-C22_11
 C13_21-C12_21 \\sim C23_21-C22_21
 C13_22-C12_22 \\sim C23_22-C22_22
 with sigma of 0.02
 C21'_10-C22'_10
 C11'_101-C12'_101
 C11'_102-C12'_102
 with sigma of 0.02
 C23'_10-C22'_10
 C13'_101-C12'_101
 C13'_102-C12'_102
 with sigma of 0.02
 C13_11-C14_11 \\sim C23_11-C24_11
 C13_21-C14_21 \\sim C23_21-C24_21
 C13_22-C14_22 \\sim C23_22-C24_22
 with sigma of 0.02
 C23'_10-C24'_10
 C13'_101-C14'_101
 C13'_102-C14'_102
 with sigma of 0.02
 C15_11-C14_11 \\sim C25_11-C24_11
 C15_21-C14_21 \\sim C25_21-C24_21
 C15_22-C14_22 \\sim C25_22-C24_22
 with sigma of 0.02
 C25'_10-C24'_10
 C15'_101-C14'_101
 C15'_102-C14'_102
 with sigma of 0.02
 C15_11-C16_11 \\sim C25_11-C26_11
 C15_21-C16_21 \\sim C25_21-C26_21
 C15_22-C16_22 \\sim C25_22-C26_22
 with sigma of 0.02
 C25'_10-C26'_10
 C15'_101-C16'_101
 C15'_102-C16'_102
 with sigma of 0.02
 C11_11-C16_11 \\sim C21_11-C26_11
 C11_21-C16_21 \\sim C21_21-C26_21
 C11_22-C16_22 \\sim C21_22-C26_22
 with sigma of 0.02
 C2_11-C12_11 \\sim C2_11-C22_11
 C2_21-C12_21 \\sim C2_21-C22_21
 C2_22-C12_22 \\sim C2_22-C22_22
 with sigma of 0.02
 C21'_10-C26'_10
 C11'_101-C16'_101
 C11'_102-C16'_102
 with sigma of 0.02
 C21'_10-C23'_10 \\sim C21'_10-C25'_10
 C11'_101-C13'_101 \\sim C11'_101-C15'_101
 C11'_102-C13'_102 \\sim C11'_102-C15'_102
 with sigma of 0.02
 C11_11-C22_11 \\sim C21_11-C12_11
 C11_21-C22_21 \\sim C21_21-C12_21
 C11_22-C22_22 \\sim C21_22-C12_22
 with sigma of 0.02
 C24'_10-C22'_10 \\sim C24'_10-C26'_10
 C14'_101-C12'_101 \\sim C14'_101-C16'_101
 C14'_102-C12'_102 \\sim C14'_102-C16'_102
 with sigma of 0.02
 C11_11-C21_11
 C11_21-C21_21
 C11_22-C21_22
 with sigma of 0.02
 C21'_10-C24'_10
 C11'_101-C14'_101
 C11'_102-C14'_102
 with sigma of 0.02
 C11_11-C13_11 \\sim C21_11-C23_11
 C11_21-C13_21 \\sim C21_21-C23_21
 C11_22-C13_22 \\sim C21_22-C23_22
 with sigma of 0.02
 C22'_10-C25'_10
 C12'_101-C15'_101
 C12'_102-C15'_102
 with sigma of 0.02
 C11_11-C14_11 \\sim C21_11-C24_11
 C11_21-C14_21 \\sim C21_21-C24_21
 C11_22-C14_22 \\sim C21_22-C24_22
 with sigma of 0.02
 C22'_10-C26'_10
 C12'_101-C16'_101
 C12'_102-C16'_102
 with sigma of 0.02
 C11_11-C15_11 \\sim C21_11-C25_11
 C11_21-C15_21 \\sim C21_21-C25_21
 C11_22-C15_22 \\sim C21_22-C25_22
 with sigma of 0.02
 C23'_10-C25'_10
 C13'_101-C15'_101
 C13'_102-C15'_102
 with sigma of 0.02
 C12_11-C14_11 \\sim C22_11-C24_11
 C12_21-C14_21 \\sim C22_21-C24_21
 C12_22-C14_22 \\sim C22_22-C24_22
 with sigma of 0.02
 C23'_10-C26'_10
 C13'_101-C16'_101
 C13'_102-C16'_102
 with sigma of 0.02
 C12_11-C15_11 \\sim C22_11-C25_11
 C12_21-C15_21 \\sim C22_21-C25_21
 C12_22-C15_22 \\sim C22_22-C25_22
 with sigma of 0.02
 C12_11-C16_11 \\sim C22_11-C26_11
 C12_21-C16_21 \\sim C22_21-C26_21
 C12_22-C16_22 \\sim C22_22-C26_22
 with sigma of 0.02
 C13_11-C15_11 \\sim C23_11-C25_11
 C13_21-C15_21 \\sim C23_21-C25_21
 C13_22-C15_22 \\sim C23_22-C25_22
 with sigma of 0.02
 C13_11-C16_11 \\sim C23_11-C26_11
 C13_21-C16_21 \\sim C23_21-C26_21
 C13_22-C16_22 \\sim C23_22-C26_22
 with sigma of 0.02
 C1_11-C2_11
 C1_21-C2_21
 C1_22-C2_22
 with sigma of 0.02
 C14_11-C16_11 \\sim C24_11-C26_11
 C14_21-C16_21 \\sim C24_21-C26_21
 C14_22-C16_22 \\sim C24_22-C26_22
 with sigma of 0.02
3. Restrained planarity
 C11'_101, C12'_101, C13'_101, C14'_101, C15'_101, C16'_101, C1_21, C2'_10
 with sigma of 0.1
 C11'_102, C12'_102, C13'_102, C14'_102, C15'_102, C16'_102, C1_22, C2'_10
 with sigma of 0.1
 C21'_10, C22'_10, C23'_10, C24'_10, C25'_10, C26'_10, C1_11, C2'_10
 with sigma of 0.1
 S1'_10, C2'_10, C3'_10, C4'_10, C5'_10
 with sigma of 0.1
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11
 C21_21, C22_21, C23_21, C24_21, C25_21, C26_21
 C21_22, C22_22, C23_22, C24_22, C25_22, C26_22
 with sigma of 0.1
 C11_11, C12_11, C13_11, C14_11, C15_11, C16_11
 C11_21, C12_21, C13_21, C14_21, C15_21, C16_21
 C11_22, C12_22, C13_22, C14_22, C15_22, C16_22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C19_111 \\sim C19_112: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C16_21) = Uanis(C16_22)
Uanis(C1E_112) = Uanis(C1E_111)
Uanis(C23_21) = Uanis(C23_22)
Uanis(C17_112) = Uanis(C17_111)
Uanis(C12_21) = Uanis(C12_22)
Uanis(C2C_22) = Uanis(C2C_21)
Uanis(C2E_21) = Uanis(C2E_22)
Uanis(C14_21) = Uanis(C14_22)
Uanis(C22_21) = Uanis(C22_22)
Uanis(C11'_102) = Uanis(C11'_101)
Uanis(C13_21) = Uanis(C13_22)
Uanis(C14'_102) = Uanis(C14'_101)
Uanis(C15_21) = Uanis(C15_22)
Uanis(C1_21) = Uanis(C1_22)
Uanis(C11_21) = Uanis(C11_22)
Uanis(C2_21) = Uanis(C2_22)
Uanis(C19_112) = Uanis(C19_111)
Uanis(C21_21) = Uanis(C21_22)
Uanis(C18_21) = Uanis(C18_22)
Uanis(C26_22) = Uanis(C26_21)
Uanis(C2D_21) = Uanis(C2D_22)
Uanis(C25_21) = Uanis(C25_22)
Uanis(C24_21) = Uanis(C24_22)
Uanis(C19_22) = Uanis(C1A_21)
Uanis(C1D_22) = Uanis(C1D_21)
Uanis(C19_21) = Uanis(C19_22)
Uanis(C1A_22) = Uanis(C1B_21)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=Sof(C11')=Sof(C12')=
 Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=Sof(C16')=
 Sof(H16')=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=Sof(C11')=Sof(C12')=
 Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=Sof(C16')=
 Sof(H16')=FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,
 H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,
 H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,
 H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
7.b Me refined with riding coordinates:
 C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,
 H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C1E(H1EA,H1EB,H1EC)
7.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1),
 C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13),
 C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C12'(H12'), C13'(H13'), C15'(H15'),
 C16'(H16'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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'_10 S 0.6724(6) 0.19473(5) 0.74317(16) 0.0841(12) Uani 1 1 d D U . . .
C2'_10 C 0.8858(19) 0.21596(19) 0.7565(5) 0.076(3) Uani 1 1 d D U . . .
C3'_10 C 1.052(2) 0.2083(2) 0.8031(6) 0.087(4) Uani 1 1 d D U . . .
H3'_10 H 1.1846 0.2176 0.8186 0.104 Uiso 1 1 calc R U . . .
C4'_10 C 1.008(2) 0.1855(2) 0.8258(6) 0.078(3) Uani 1 1 d D U . . .
H4'_10 H 1.1121 0.1776 0.8573 0.094 Uiso 1 1 calc R U . . .
C5'_10 C 0.8060(18) 0.17531(17) 0.7995(5) 0.060(3) Uani 1 1 d D U . . .
C21'_10 C 0.7043(17) 0.15217(16) 0.8133(4) 0.055(3) Uani 1 1 d D U . . .
C22'_10 C 0.4841(17) 0.14523(16) 0.7859(4) 0.060(3) Uani 1 1 d D U . . .
H22'_10 H 0.4022 0.1555 0.7551 0.073 Uiso 1 1 calc R U . . .
C23'_10 C 0.3806(16) 0.12396(16) 0.8020(5) 0.059(3) Uani 1 1 d D U . . .
H23'_10 H 0.2303 0.1198 0.7817 0.071 Uiso 1 1 calc R U . . .
C24'_10 C 0.4926(17) 0.10847(16) 0.8475(5) 0.051(3) Uani 1 1 d D U . . .
C25'_10 C 0.7150(17) 0.11527(16) 0.8745(5) 0.054(3) Uani 1 1 d D U . . .
H25'_10 H 0.7981 0.1050 0.9050 0.064 Uiso 1 1 calc R U . . .
C26'_10 C 0.8162(17) 0.13647(17) 0.8580(5) 0.061(3) Uani 1 1 d D U . . .
H26'_10 H 0.9674 0.1406 0.8778 0.073 Uiso 1 1 calc R U . . .
C1_11 C 0.3813(16) 0.08714(16) 0.8749(5) 0.049(3) Uani 1 1 d D U . . .
H1_11 H 0.4576 0.0819 0.9156 0.059 Uiso 1 1 calc R U . . .
C2_11 C 0.1930(16) 0.07319(16) 0.8551(4) 0.049(2) Uani 1 1 d D U . . .
C11_11 C 0.0503(15) 0.07147(15) 0.7913(4) 0.053(2) Uani 1 1 d D U . . .
C12_11 C -0.1494(15) 0.05642(14) 0.8030(4) 0.051(2) Uani 1 1 d D U . . .
C13_11 C -0.3102(16) 0.05153(16) 0.7507(5) 0.064(3) Uani 1 1 d D U . . .
H13_11 H -0.4437 0.0415 0.7581 0.077 Uiso 1 1 calc R U . . .
C14_11 C -0.2772(18) 0.06117(18) 0.6876(5) 0.074(3) Uani 1 1 d D U . . .
H14_11 H -0.3919 0.0579 0.6526 0.088 Uiso 1 1 calc R U . . .
C15_11 C -0.0851(19) 0.07529(19) 0.6736(4) 0.074(3) Uani 1 1 d D U . . .
C16_11 C 0.0828(17) 0.08044(16) 0.7263(5) 0.064(3) Uani 1 1 d D U . . .
H16_11 H 0.2182 0.0900 0.7176 0.076 Uiso 1 1 calc R U . . .
C21_11 C 0.0789(14) 0.05654(14) 0.9026(4) 0.045(2) Uani 1 1 d D U . . .
C22_11 C -0.1315(14) 0.04768(14) 0.8712(4) 0.048(2) Uani 1 1 d D U . . .
C23_11 C -0.2834(15) 0.03330(15) 0.9076(4) 0.051(3) Uani 1 1 d D U . . .
H23_11 H -0.4271 0.0274 0.8871 0.061 Uiso 1 1 calc R U . . .
C24_11 C -0.2231(16) 0.02775(15) 0.9737(4) 0.051(3) Uani 1 1 d D U . . .
H24_11 H -0.3294 0.0178 0.9972 0.062 Uiso 1 1 calc R U . . .
C25_11 C -0.0252(13) 0.03537(14) 1.0073(2) 0.046(2) Uani 1 1 d D U . . .
C26_11 C 0.1350(15) 0.05085(14) 0.9699(4) 0.046(2) Uani 1 1 d D U . . .
H26_11 H 0.2763 0.0570 0.9913 0.056 Uiso 1 1 calc R U . . .
C27_11 C 0.0711(12) 0.03193(15) 1.0800(2) 0.055(3) Uani 1 1 d D U . . .
H27A_11 H 0.0958 0.0476 1.1016 0.066 Uiso 1 1 calc R U . . .
H27B_11 H 0.2276 0.0237 1.0795 0.066 Uiso 1 1 calc R U . . .
C28_11 C -0.1056(11) 0.01726(14) 1.1210(2) 0.052(3) Uani 1 1 d D U . . .
H28A_11 H -0.2637 0.0252 1.1205 0.063 Uiso 1 1 calc R U . . .
H28B_11 H -0.1260 0.0014 1.1006 0.063 Uiso 1 1 calc R U . . .
C29_11 C -0.0077(12) 0.01489(16) 1.1940(2) 0.062(3) Uani 1 1 d D U . . .
H29A_11 H 0.1506 0.0070 1.1941 0.074 Uiso 1 1 calc R U . . .
H29B_11 H 0.0138 0.0308 1.2140 0.074 Uiso 1 1 calc R U . . .
C2A_11 C -0.1801(13) 0.00039(15) 1.2367(2) 0.058(3) Uani 1 1 d D U . . .
H2AA_11 H -0.1902 -0.0160 1.2194 0.070 Uiso 1 1 calc R U . . .
H2AB_11 H -0.3422 0.0074 1.2335 0.070 Uiso 1 1 calc R U . . .
C2B_11 C -0.0887(14) 0.00023(17) 1.3106(2) 0.072(3) Uani 1 1 d D U . . .
H2BA_11 H 0.0764 -0.0061 1.3134 0.086 Uiso 1 1 calc R U . . .
H2BB_11 H -0.0850 0.0166 1.3283 0.086 Uiso 1 1 calc R U . . .
C2C_11 C -0.2526(15) -0.01509(17) 1.3537(2) 0.077(3) Uani 1 1 d D U . . .
H2CA_11 H -0.2506 -0.0317 1.3375 0.093 Uiso 1 1 calc R U . . .
H2CB_11 H -0.4191 -0.0092 1.3495 0.093 Uiso 1 1 calc R U . . .
C2D_11 C -0.166(2) -0.0142(2) 1.4280(2) 0.116(5) Uani 1 1 d D U . . .
H2DA_11 H 0.0001 -0.0203 1.4323 0.139 Uiso 1 1 calc R U . . .
H2DB_11 H -0.1656 0.0024 1.4441 0.139 Uiso 1 1 calc R U . . .
C2E_11 C -0.331(2) -0.0292(3) 1.4715(3) 0.147(7) Uani 1 1 d D U . . .
H2EA_11 H -0.2747 -0.0286 1.5187 0.220 Uiso 1 1 calc R U . . .
H2EB_11 H -0.4947 -0.0230 1.4676 0.220 Uiso 1 1 calc R U . . .
H2EC_11 H -0.3293 -0.0457 1.4558 0.220 Uiso 1 1 calc R U . . .
C1_21 C 0.884(10) 0.3097(11) 0.634(2) 0.112(6) Uani 0.302(7) 1 d D U P A 1
H1_21 H 0.7806 0.3220 0.6480 0.134 Uiso 0.302(7) 1 calc R U P A 1
C2_21 C 1.025(8) 0.3141(4) 0.579(2) 0.099(5) Uani 0.302(7) 1 d D U P A 1
C11_21 C 1.013(5) 0.3397(3) 0.5611(19) 0.090(4) Uani 0.302(7) 1 d D U P A 1
C12_21 C 1.213(5) 0.3450(3) 0.5215(17) 0.091(4) Uani 0.302(7) 1 d D U P A 1
C13_21 C 1.255(5) 0.3683(4) 0.5035(17) 0.094(5) Uani 0.302(7) 1 d D U P A 1
H13_21 H 1.3869 0.3722 0.4766 0.113 Uiso 0.302(7) 1 calc R U P A 1
C14_21 C 1.104(7) 0.3860(4) 0.525(2) 0.097(5) Uani 0.302(7) 1 d D U P A 1
H14_21 H 1.1388 0.4019 0.5127 0.116 Uiso 0.302(7) 1 calc R U P A 1
C15_21 C 0.908(5) 0.3819(4) 0.5626(12) 0.091(4) Uani 0.302(7) 1 d D U P A 1
C16_21 C 0.857(6) 0.3577(5) 0.580(2) 0.102(5) Uani 0.302(7) 1 d D U P A 1
H16_21 H 0.7173 0.3540 0.6034 0.123 Uiso 0.302(7) 1 calc R U P A 1
C17_21 C 0.732(5) 0.4018(5) 0.5805(7) 0.095(8) Uani 0.302(7) 1 d D U P A 1
H17A_21 H 0.5677 0.3973 0.5656 0.114 Uiso 0.302(7) 1 calc R U P A 1
H17B_21 H 0.7754 0.4165 0.5569 0.114 Uiso 0.302(7) 1 calc R U P A 1
C18_21 C 0.741(4) 0.4060(6) 0.6572(7) 0.114(5) Uani 0.302(7) 1 d D U P A 1
H18A_21 H 0.9009 0.4121 0.6713 0.137 Uiso 0.302(7) 1 calc R U P A 1
H18B_21 H 0.7153 0.3908 0.6809 0.137 Uiso 0.302(7) 1 calc R U P A 1
C19_21 C 0.547(5) 0.4239(4) 0.6760(8) 0.118(6) Uani 0.302(7) 1 d D U P A 1
H19A_21 H 0.6158 0.4400 0.6779 0.142 Uiso 0.302(7) 1 calc R U P A 1
H19B_21 H 0.4160 0.4237 0.6412 0.142 Uiso 0.302(7) 1 calc R U P A 1
C1A_21 C 0.446(5) 0.4174(4) 0.7449(9) 0.190(15) Uani 0.302(7) 1 d D U P A 1
H1AA_21 H 0.5376 0.4040 0.7647 0.228 Uiso 0.302(7) 1 calc R U P A 1
H1AB_21 H 0.2768 0.4125 0.7392 0.228 Uiso 0.302(7) 1 calc R U P A 1
C1B_21 C 0.465(9) 0.4389(3) 0.7925(8) 0.177(8) Uani 0.302(7) 1 d D U P A 1
H1BA_21 H 0.3351 0.4503 0.7813 0.212 Uiso 0.302(7) 1 calc R U P A 1
H1BB_21 H 0.6201 0.4470 0.7868 0.212 Uiso 0.302(7) 1 calc R U P A 1
C1C_21 C 0.445(6) 0.4306(5) 0.8661(7) 0.201(16) Uani 0.302(7) 1 d D U P A 1
H1CA_21 H 0.6076 0.4287 0.8868 0.241 Uiso 0.302(7) 1 calc R U P A 1
H1CB_21 H 0.3592 0.4427 0.8921 0.241 Uiso 0.302(7) 1 calc R U P A 1
C1D_21 C 0.310(6) 0.4069(4) 0.8682(14) 0.225(12) Uani 0.302(7) 1 d D U P A 1
H1DA_21 H 0.2411 0.4032 0.8229 0.270 Uiso 0.302(7) 1 calc R U P A 1
H1DB_21 H 0.4222 0.3941 0.8815 0.270 Uiso 0.302(7) 1 calc R U P A 1
C1E_21 C 0.108(6) 0.4085(10) 0.919(2) 0.22(3) Uani 0.302(7) 1 d D U P A 1
H1EA_21 H 0.0228 0.3934 0.9203 0.335 Uiso 0.302(7) 1 calc R U P A 1
H1EB_21 H 0.1773 0.4120 0.9640 0.335 Uiso 0.302(7) 1 calc R U P A 1
H1EC_21 H -0.0034 0.4211 0.9056 0.335 Uiso 0.302(7) 1 calc R U P A 1
C21_21 C 1.215(6) 0.3040(3) 0.537(2) 0.093(4) Uani 0.302(7) 1 d D U P A 1
C22_21 C 1.337(5) 0.3232(3) 0.5069(18) 0.090(4) Uani 0.302(7) 1 d D U P A 1
C23_21 C 1.530(6) 0.3185(4) 0.466(2) 0.104(5) Uani 0.302(7) 1 d D U P A 1
H23_21 H 1.6114 0.3311 0.4451 0.125 Uiso 0.302(7) 1 calc R U P A 1
C24_21 C 1.601(6) 0.2953(5) 0.456(2) 0.119(6) Uani 0.302(7) 1 d D U P A 1
H24_21 H 1.7397 0.2926 0.4308 0.143 Uiso 0.302(7) 1 calc R U P A 1
C25_21 C 1.483(6) 0.2762(3) 0.4808(19) 0.125(5) Uani 0.302(7) 1 d D U P A 1
C26_21 C 1.292(7) 0.2808(4) 0.526(2) 0.106(5) Uani 0.302(7) 1 d D U P A 1
H26_21 H 1.2184 0.2680 0.5483 0.127 Uiso 0.302(7) 1 calc R U P A 1
C27_21 C 1.498(4) 0.2511(4) 0.4516(19) 0.19(2) Uani 0.302(7) 1 d D U P A 1
H27A_21 H 1.4762 0.2393 0.4879 0.232 Uiso 0.302(7) 1 calc R U P A 1
H27B_21 H 1.3693 0.2487 0.4169 0.232 Uiso 0.302(7) 1 calc R U P A 1
C28_21 C 1.744(4) 0.2474(4) 0.4201(18) 0.25(3) Uani 0.302(7) 1 d D U P A 1
H28A_21 H 1.7860 0.2615 0.3936 0.296 Uiso 0.302(7) 1 calc R U P A 1
H28B_21 H 1.8680 0.2452 0.4561 0.296 Uiso 0.302(7) 1 calc R U P A 1
C29_21 C 1.735(6) 0.2255(4) 0.3740(15) 0.32(4) Uani 0.302(7) 1 d D U P A 1
H29A_21 H 1.8905 0.2170 0.3772 0.388 Uiso 0.302(7) 1 calc R U P A 1
H29B_21 H 1.7071 0.2304 0.3266 0.388 Uiso 0.302(7) 1 calc R U P A 1
C2A_21 C 1.533(5) 0.2088(4) 0.3952(16) 0.26(2) Uani 0.302(7) 1 d D U P A 1
H2AA_21 H 1.5248 0.2086 0.4449 0.306 Uiso 0.302(7) 1 calc R U P A 1
H2AB_21 H 1.3777 0.2146 0.3764 0.306 Uiso 0.302(7) 1 calc R U P A 1
C2B_21 C 1.580(5) 0.1836(3) 0.3691(14) 0.26(2) Uani 0.302(7) 1 d D U P A 1
H2BA_21 H 1.5900 0.1724 0.4075 0.307 Uiso 0.302(7) 1 calc R U P A 1
H2BB_21 H 1.7349 0.1832 0.3461 0.307 Uiso 0.302(7) 1 calc R U P A 1
C2C_21 C 1.377(4) 0.1761(5) 0.3196(15) 0.270(12) Uani 0.302(7) 1 d D U P A 1
H2CA_21 H 1.2434 0.1692 0.3449 0.324 Uiso 0.302(7) 1 calc R U P A 1
H2CB_21 H 1.3153 0.1901 0.2946 0.324 Uiso 0.302(7) 1 calc R U P A 1
C2D_21 C 1.470(5) 0.1577(6) 0.2697(15) 0.259(11) Uani 0.302(7) 1 d D U P A 1
H2DA_21 H 1.5380 0.1439 0.2948 0.311 Uiso 0.302(7) 1 calc R U P A 1
H2DB_21 H 1.5990 0.1647 0.2431 0.311 Uiso 0.302(7) 1 calc R U P A 1
C2E_21 C 1.264(7) 0.1494(9) 0.222(2) 0.238(13) Uani 0.302(7) 1 d D U P A 1
H2EA_21 H 1.3248 0.1376 0.1904 0.356 Uiso 0.302(7) 1 calc R U P A 1
H2EB_21 H 1.1381 0.1422 0.2486 0.356 Uiso 0.302(7) 1 calc R U P A 1
H2EC_21 H 1.1990 0.1629 0.1970 0.356 Uiso 0.302(7) 1 calc R U P A 1
C1_22 C 0.781(4) 0.3075(4) 0.6294(11) 0.112(6) Uani 0.698(7) 1 d D U P A 2
H1_22 H 0.6397 0.3150 0.6438 0.134 Uiso 0.698(7) 1 calc R U P A 2
C2_22 C 0.920(3) 0.3211(2) 0.5885(10) 0.099(5) Uani 0.698(7) 1 d D U P A 2
C11_22 C 0.899(3) 0.3471(2) 0.5770(10) 0.090(4) Uani 0.698(7) 1 d D U P A 2
C12_22 C 1.084(2) 0.3539(2) 0.5339(7) 0.091(4) Uani 0.698(7) 1 d D U P A 2
C13_22 C 1.107(3) 0.3779(3) 0.5176(9) 0.094(5) Uani 0.698(7) 1 d D U P A 2
H13_22 H 1.2313 0.3829 0.4892 0.113 Uiso 0.698(7) 1 calc R U P A 2
C14_22 C 0.950(3) 0.3942(2) 0.5429(9) 0.097(5) Uani 0.698(7) 1 d D U P A 2
H14_22 H 0.9703 0.4103 0.5313 0.116 Uiso 0.698(7) 1 calc R U P A 2
C15_22 C 0.767(3) 0.3884(2) 0.5839(6) 0.091(4) Uani 0.698(7) 1 d D U P A 2
C16_22 C 0.744(3) 0.3639(3) 0.6024(9) 0.102(5) Uani 0.698(7) 1 d D U P A 2
H16_22 H 0.6228 0.3592 0.6320 0.123 Uiso 0.698(7) 1 calc R U P A 2
C17_22 C 0.601(2) 0.4063(3) 0.6171(5) 0.111(6) Uani 0.698(7) 1 d D U P A 2
H17A_22 H 0.5817 0.4205 0.5879 0.133 Uiso 0.698(7) 1 calc R U P A 2
H17B_22 H 0.4408 0.3992 0.6225 0.133 Uiso 0.698(7) 1 calc R U P A 2
C18_22 C 0.707(2) 0.4137(3) 0.6864(6) 0.114(5) Uani 0.698(7) 1 d D U P A 2
H18A_22 H 0.8621 0.4218 0.6806 0.137 Uiso 0.698(7) 1 calc R U P A 2
H18B_22 H 0.7370 0.3994 0.7144 0.137 Uiso 0.698(7) 1 calc R U P A 2
C19_22 C 0.533(2) 0.4303(2) 0.7219(5) 0.118(6) Uani 0.698(7) 1 d D U P A 2
H19A_22 H 0.5310 0.4460 0.6994 0.142 Uiso 0.698(7) 1 calc R U P A 2
H19B_22 H 0.3692 0.4237 0.7188 0.142 Uiso 0.698(7) 1 calc R U P A 2
C1A_22 C 0.612(3) 0.4332(4) 0.7964(5) 0.177(8) Uani 0.698(7) 1 d D U P A 2
H1AA_22 H 0.6355 0.4174 0.8172 0.212 Uiso 0.698(7) 1 calc R U P A 2
H1AB_22 H 0.7668 0.4418 0.7995 0.212 Uiso 0.698(7) 1 calc R U P A 2
C1B_22 C 0.421(3) 0.4470(2) 0.8343(6) 0.198(10) Uani 0.698(7) 1 d D U P A 2
H1BA_22 H 0.3608 0.4603 0.8060 0.237 Uiso 0.698(7) 1 calc R U P A 2
H1BB_22 H 0.4931 0.4537 0.8763 0.237 Uiso 0.698(7) 1 calc R U P A 2
C1C_22 C 0.213(2) 0.4305(4) 0.8513(11) 0.261(14) Uani 0.698(7) 1 d D U P A 2
H1CA_22 H 0.0784 0.4399 0.8686 0.313 Uiso 0.698(7) 1 calc R U P A 2
H1CB_22 H 0.1551 0.4221 0.8101 0.313 Uiso 0.698(7) 1 calc R U P A 2
C1D_22 C 0.297(4) 0.4123(3) 0.9048(10) 0.225(12) Uani 0.698(7) 1 d D U P A 2
H1DA_22 H 0.4571 0.4063 0.8938 0.270 Uiso 0.698(7) 1 calc R U P A 2
H1DB_22 H 0.3090 0.4200 0.9495 0.270 Uiso 0.698(7) 1 calc R U P A 2
C1E_22 C 0.118(6) 0.3916(4) 0.9068(16) 0.287(19) Uani 0.698(7) 1 d D U P A 2
H1EA_22 H 0.1720 0.3801 0.9409 0.431 Uiso 0.698(7) 1 calc R U P A 2
H1EB_22 H -0.0404 0.3977 0.9182 0.431 Uiso 0.698(7) 1 calc R U P A 2
H1EC_22 H 0.1074 0.3839 0.8626 0.431 Uiso 0.698(7) 1 calc R U P A 2
C21_22 C 1.115(3) 0.3127(2) 0.5460(9) 0.093(4) Uani 0.698(7) 1 d D U P A 2
C22_22 C 1.213(2) 0.3328(2) 0.5143(7) 0.090(4) Uani 0.698(7) 1 d D U P A 2
C23_22 C 1.401(3) 0.3297(3) 0.4707(8) 0.104(5) Uani 0.698(7) 1 d D U P A 2
H23_22 H 1.4668 0.3430 0.4486 0.125 Uiso 0.698(7) 1 calc R U P A 2
C24_22 C 1.490(3) 0.3074(3) 0.4594(11) 0.119(6) Uani 0.698(7) 1 d D U P A 2
H24_22 H 1.6241 0.3060 0.4314 0.143 Uiso 0.698(7) 1 calc R U P A 2
C25_22 C 1.397(3) 0.2872(2) 0.4864(9) 0.125(5) Uani 0.698(7) 1 d D U P A 2
C26_22 C 1.206(4) 0.2902(2) 0.5327(10) 0.106(5) Uani 0.698(7) 1 d D U P A 2
H26_22 H 1.1406 0.2767 0.5542 0.127 Uiso 0.698(7) 1 calc R U P A 2
C27_22 C 1.500(5) 0.2620(3) 0.4844(6) 0.175(9) Uani 0.698(7) 1 d D U P A 2
H27A_22 H 1.6554 0.2614 0.5094 0.210 Uiso 0.698(7) 1 calc R U P A 2
H27B_22 H 1.3891 0.2509 0.5063 0.210 Uiso 0.698(7) 1 calc R U P A 2
C28_22 C 1.533(5) 0.25437(18) 0.4108(6) 0.246(15) Uani 0.698(7) 1 d D U P A 2
H28A_22 H 1.6565 0.2644 0.3903 0.295 Uiso 0.698(7) 1 calc R U P A 2
H28B_22 H 1.3810 0.2565 0.3846 0.295 Uiso 0.698(7) 1 calc R U P A 2
C29_22 C 1.610(4) 0.2282(2) 0.4084(9) 0.203(11) Uani 0.698(7) 1 d D U P A 2
H29A_22 H 1.7845 0.2272 0.4014 0.243 Uiso 0.698(7) 1 calc R U P A 2
H29B_22 H 1.5760 0.2204 0.4517 0.243 Uiso 0.698(7) 1 calc R U P A 2
C2A_22 C 1.473(3) 0.2155(2) 0.3505(10) 0.199(10) Uani 0.698(7) 1 d D U P A 2
H2AA_22 H 1.3027 0.2138 0.3616 0.239 Uiso 0.698(7) 1 calc R U P A 2
H2AB_22 H 1.4821 0.2250 0.3087 0.239 Uiso 0.698(7) 1 calc R U P A 2
C2B_22 C 1.583(3) 0.1909(2) 0.3392(10) 0.208(10) Uani 0.698(7) 1 d D U P A 2
H2BA_22 H 1.5752 0.1814 0.3811 0.250 Uiso 0.698(7) 1 calc R U P A 2
H2BB_22 H 1.7533 0.1925 0.3277 0.250 Uiso 0.698(7) 1 calc R U P A 2
C2C_22 C 1.445(5) 0.1781(2) 0.2816(7) 0.270(12) Uani 0.698(7) 1 d D U P A 2
H2CA_22 H 1.2825 0.1850 0.2760 0.324 Uiso 0.698(7) 1 calc R U P A 2
H2CB_22 H 1.5290 0.1803 0.2389 0.324 Uiso 0.698(7) 1 calc R U P A 2
C2D_22 C 1.425(5) 0.1515(2) 0.2977(13) 0.259(11) Uani 0.698(7) 1 d D U P A 2
H2DA_22 H 1.3776 0.1494 0.3450 0.311 Uiso 0.698(7) 1 calc R U P A 2
H2DB_22 H 1.5828 0.1438 0.2925 0.311 Uiso 0.698(7) 1 calc R U P A 2
C2E_22 C 1.238(5) 0.1399(3) 0.2498(14) 0.238(13) Uani 0.698(7) 1 d D U P A 2
H2EA_22 H 1.2264 0.1230 0.2602 0.356 Uiso 0.698(7) 1 calc R U P A 2
H2EB_22 H 1.0821 0.1474 0.2555 0.356 Uiso 0.698(7) 1 calc R U P A 2
H2EC_22 H 1.2867 0.1419 0.2031 0.356 Uiso 0.698(7) 1 calc R U P A 2
C11'_101 C 0.886(6) 0.2407(5) 0.7335(18) 0.082(4) Uani 0.302(7) 1 d D U P A 1
C12'_101 C 0.771(7) 0.2449(6) 0.6722(18) 0.096(16) Uani 0.302(7) 1 d D U P A 1
H12'_101 H 0.6908 0.2321 0.6498 0.115 Uiso 0.302(7) 1 calc R U P A 1
C13'_101 C 0.767(7) 0.2669(6) 0.6426(16) 0.14(2) Uani 0.302(7) 1 d D U P A 1
H13'_101 H 0.6842 0.2691 0.6006 0.166 Uiso 0.302(7) 1 calc R U P A 1
C14'_101 C 0.883(9) 0.2859(5) 0.673(2) 0.098(5) Uani 0.302(7) 1 d D U P A 1
C15'_101 C 0.987(9) 0.2823(5) 0.737(2) 0.14(2) Uani 0.302(7) 1 d D U P A 1
H15'_101 H 1.0520 0.2953 0.7614 0.164 Uiso 0.302(7) 1 calc R U P A 1
C16'_101 C 0.996(8) 0.2599(6) 0.7647(17) 0.109(16) Uani 0.302(7) 1 d D U P A 1
H16'_101 H 1.0803 0.2576 0.8065 0.131 Uiso 0.302(7) 1 calc R U P A 1
C11'_102 C 0.860(3) 0.2386(3) 0.7188(8) 0.082(4) Uani 0.698(7) 1 d D U P A 2
C12'_102 C 0.646(3) 0.2460(3) 0.6893(9) 0.097(7) Uani 0.698(7) 1 d D U P A 2
H12'_102 H 0.5111 0.2358 0.6900 0.117 Uiso 0.698(7) 1 calc R U P A 2
C13'_102 C 0.621(3) 0.2678(3) 0.6591(9) 0.116(8) Uani 0.698(7) 1 d D U P A 2
H13'_102 H 0.4694 0.2726 0.6410 0.139 Uiso 0.698(7) 1 calc R U P A 2
C14'_102 C 0.815(3) 0.2830(3) 0.6547(11) 0.098(5) Uani 0.698(7) 1 d D U P A 2
C15'_102 C 1.031(3) 0.2756(3) 0.6833(10) 0.109(7) Uani 0.698(7) 1 d D U P A 2
H15'_102 H 1.1680 0.2855 0.6810 0.131 Uiso 0.698(7) 1 calc R U P A 2
C16'_102 C 1.051(3) 0.2539(3) 0.7152(9) 0.095(6) Uani 0.698(7) 1 d D U P A 2
H16'_102 H 1.2009 0.2494 0.7352 0.114 Uiso 0.698(7) 1 calc R U P A 2
C17_111 C -0.057(4) 0.0851(3) 0.604(2) 0.105(4) Uani 0.493(16) 1 d D U P B 1
H17A_111 H -0.1746 0.0774 0.5733 0.126 Uiso 0.493(16) 1 calc R U P B 1
H17B_111 H 0.1050 0.0812 0.5891 0.126 Uiso 0.493(16) 1 calc R U P B 1
C18_111 C -0.093(3) 0.1121(3) 0.6007(14) 0.121(8) Uani 0.493(16) 1 d D U P B 1
H18A_111 H 0.0026 0.1199 0.6372 0.145 Uiso 0.493(16) 1 calc R U P B 1
H18B_111 H -0.0366 0.1181 0.5571 0.145 Uiso 0.493(16) 1 calc R U P B 1
C19_111 C -0.360(3) 0.1181(3) 0.6077(17) 0.144(6) Uani 0.493(16) 1 d D U P B 1
H19A_111 H -0.4585 0.1073 0.5794 0.173 Uiso 0.493(16) 1 calc R U P B 1
H19B_111 H -0.4051 0.1161 0.6551 0.173 Uiso 0.493(16) 1 calc R U P B 1
C1A_111 C -0.406(3) 0.1439(3) 0.5854(18) 0.172(13) Uani 0.493(16) 1 d D U P B 1
H1AA_111 H -0.3680 0.1458 0.5374 0.206 Uiso 0.493(16) 1 calc R U P B 1
H1AB_111 H -0.3019 0.1547 0.6123 0.206 Uiso 0.493(16) 1 calc R U P B 1
C1B_111 C -0.671(3) 0.1503(3) 0.5955(14) 0.177(14) Uani 0.493(16) 1 d D U P B 1
H1BA_111 H -0.7718 0.1360 0.5884 0.213 Uiso 0.493(16) 1 calc R U P B 1
H1BB_111 H -0.6914 0.1559 0.6422 0.213 Uiso 0.493(16) 1 calc R U P B 1
C1C_111 C -0.749(5) 0.1697(3) 0.5454(11) 0.203(16) Uani 0.493(16) 1 d D U P B 1
H1CA_111 H -0.9133 0.1664 0.5276 0.244 Uiso 0.493(16) 1 calc R U P B 1
H1CB_111 H -0.6404 0.1700 0.5070 0.244 Uiso 0.493(16) 1 calc R U P B 1
C1D_111 C -0.744(5) 0.1940(3) 0.5808(16) 0.179(14) Uani 0.493(16) 1 d D U P B 1
H1DA_111 H -0.5965 0.2026 0.5697 0.215 Uiso 0.493(16) 1 calc R U P B 1
H1DB_111 H -0.7447 0.1917 0.6303 0.215 Uiso 0.493(16) 1 calc R U P B 1
C1E_111 C -0.965(5) 0.2086(4) 0.558(3) 0.189(9) Uani 0.493(16) 1 d D U P B 1
H1EA_111 H -0.9609 0.2240 0.5806 0.283 Uiso 0.493(16) 1 calc R U P B 1
H1EB_111 H -0.9630 0.2110 0.5091 0.283 Uiso 0.493(16) 1 calc R U P B 1
H1EC_111 H -1.1110 0.2001 0.5695 0.283 Uiso 0.493(16) 1 calc R U P B 1
C17_112 C -0.023(4) 0.0847(3) 0.6056(18) 0.105(4) Uani 0.507(16) 1 d D U P B 2
H17A_112 H 0.0347 0.0715 0.5775 0.126 Uiso 0.507(16) 1 calc R U P B 2
H17B_112 H 0.1094 0.0963 0.6111 0.126 Uiso 0.507(16) 1 calc R U P B 2
C18_112 C -0.237(4) 0.0967(3) 0.5690(11) 0.125(8) Uani 0.507(16) 1 d D U P B 2
H18A_112 H -0.3769 0.0859 0.5684 0.150 Uiso 0.507(16) 1 calc R U P B 2
H18B_112 H -0.1969 0.1002 0.5218 0.150 Uiso 0.507(16) 1 calc R U P B 2
C19_112 C -0.300(4) 0.1199(3) 0.6053(9) 0.144(6) Uani 0.507(16) 1 d D U P B 2
H19A_112 H -0.3836 0.1162 0.6473 0.173 Uiso 0.507(16) 1 calc R U P B 2
H19B_112 H -0.1512 0.1286 0.6176 0.173 Uiso 0.507(16) 1 calc R U P B 2
C1A_112 C -0.462(5) 0.1353(3) 0.5590(9) 0.162(12) Uani 0.507(16) 1 d D U P B 2
H1AA_112 H -0.3731 0.1400 0.5187 0.194 Uiso 0.507(16) 1 calc R U P B 2
H1AB_112 H -0.6041 0.1261 0.5438 0.194 Uiso 0.507(16) 1 calc R U P B 2
C1B_112 C -0.541(4) 0.1575(3) 0.5972(9) 0.161(12) Uani 0.507(16) 1 d D U P B 2
H1BA_112 H -0.3985 0.1656 0.6175 0.193 Uiso 0.507(16) 1 calc R U P B 2
H1BB_112 H -0.6467 0.1529 0.6340 0.193 Uiso 0.507(16) 1 calc R U P B 2
C1C_112 C -0.674(5) 0.1745(3) 0.5485(10) 0.178(13) Uani 0.507(16) 1 d D U P B 2
H1CA_112 H -0.5621 0.1866 0.5321 0.214 Uiso 0.507(16) 1 calc R U P B 2
H1CB_112 H -0.7394 0.1656 0.5092 0.214 Uiso 0.507(16) 1 calc R U P B 2
C1D_112 C -0.880(4) 0.1867(4) 0.5850(16) 0.206(17) Uani 0.507(16) 1 d D U P B 2
H1DA_112 H -0.8362 0.1886 0.6333 0.247 Uiso 0.507(16) 1 calc R U P B 2
H1DB_112 H -1.0260 0.1768 0.5813 0.247 Uiso 0.507(16) 1 calc R U P B 2
C1E_112 C -0.931(6) 0.2111(4) 0.553(2) 0.189(9) Uani 0.507(16) 1 d D U P B 2
H1EA_112 H -1.0620 0.2188 0.5766 0.283 Uiso 0.507(16) 1 calc R U P B 2
H1EB_112 H -0.7868 0.2210 0.5574 0.283 Uiso 0.507(16) 1 calc R U P B 2
H1EC_112 H -0.9762 0.2091 0.5055 0.283 Uiso 0.507(16) 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'_10 C2'_10 1.707(10) . ?
S1'_10 C5'_10 1.721(10) . ?
C2'_10 C3'_10 1.364(13) . ?
C2'_10 C11'_101 1.47(3) . ?
C2'_10 C11'_102 1.486(17) . ?
C3'_10 H3'_10 0.9500 . ?
C3'_10 C4'_10 1.390(14) . ?
C4'_10 H4'_10 0.9500 . ?
C4'_10 C5'_10 1.359(12) . ?
C5'_10 C21'_10 1.455(13) . ?
C21'_10 C22'_10 1.387(11) . ?
C21'_10 C26'_10 1.390(11) . ?
C22'_10 H22'_10 0.9500 . ?
C22'_10 C23'_10 1.375(11) . ?
C23'_10 H23'_10 0.9500 . ?
C23'_10 C24'_10 1.393(11) . ?
C24'_10 C25'_10 1.393(11) . ?
C24'_10 C1_11 1.469(12) . ?
C25'_10 H25'_10 0.9500 . ?
C25'_10 C26'_10 1.369(11) . ?
C26'_10 H26'_10 0.9500 . ?
C1_11 H1_11 0.9500 . ?
C1_11 C2_11 1.363(11) . ?
C2_11 C11_11 1.480(10) . ?
C2_11 C21_11 1.489(10) . ?
C11_11 C12_11 1.428(10) . ?
C11_11 C16_11 1.404(10) . ?
C12_11 C13_11 1.380(10) . ?
C12_11 C22_11 1.443(12) . ?
C13_11 H13_11 0.9500 . ?
C13_11 C14_11 1.385(11) . ?
C14_11 H14_11 0.9500 . ?
C14_11 C15_11 1.373(11) . ?
C15_11 C16_11 1.413(11) . ?
C15_11 C17_111 1.49(4) . ?
C15_11 C17_112 1.50(4) . ?
C16_11 H16_11 0.9500 . ?
C21_11 C22_11 1.405(10) . ?
C21_11 C26_11 1.401(10) . ?
C22_11 C23_11 1.393(10) . ?
C23_11 H23_11 0.9500 . ?
C23_11 C24_11 1.381(10) . ?
C24_11 H24_11 0.9500 . ?
C24_11 C25_11 1.345(9) . ?
C25_11 C26_11 1.469(9) . ?
C25_11 C27_11 1.5379(12) . ?
C26_11 H26_11 0.9500 . ?
C27_11 H27A_11 0.9900 . ?
C27_11 H27B_11 0.9900 . ?
C27_11 C28_11 1.5406(11) . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
C28_11 C29_11 1.5399(12) . ?
C29_11 H29A_11 0.9900 . ?
C29_11 H29B_11 0.9900 . ?
C29_11 C2A_11 1.5390(11) . ?
C2A_11 H2AA_11 0.9900 . ?
C2A_11 H2AB_11 0.9900 . ?
C2A_11 C2B_11 1.5405(12) . ?
C2B_11 H2BA_11 0.9900 . ?
C2B_11 H2BB_11 0.9900 . ?
C2B_11 C2C_11 1.5391(12) . ?
C2C_11 H2CA_11 0.9900 . ?
C2C_11 H2CB_11 0.9900 . ?
C2C_11 C2D_11 1.5404(12) . ?
C2D_11 H2DA_11 0.9900 . ?
C2D_11 H2DB_11 0.9900 . ?
C2D_11 C2E_11 1.5397(12) . ?
C2E_11 H2EA_11 0.9800 . ?
C2E_11 H2EB_11 0.9800 . ?
C2E_11 H2EC_11 0.9800 . ?
C1_21 H1_21 0.9500 . ?
C1_21 C2_21 1.39(2) . ?
C1_21 C14'_101 1.56(6) . ?
C2_21 C11_21 1.487(15) . ?
C2_21 C21_21 1.488(16) . ?
C11_21 C12_21 1.417(14) . ?
C11_21 C16_21 1.394(16) . ?
C12_21 C13_21 1.391(15) . ?
C12_21 C22_21 1.447(18) . ?
C13_21 H13_21 0.9500 . ?
C13_21 C14_21 1.380(16) . ?
C14_21 H14_21 0.9500 . ?
C14_21 C15_21 1.367(16) . ?
C15_21 C16_21 1.439(15) . ?
C15_21 C17_21 1.5400(12) . ?
C16_21 H16_21 0.9500 . ?
C17_21 H17A_21 0.9900 . ?
C17_21 H17B_21 0.9900 . ?
C17_21 C18_21 1.5399(12) . ?
C18_21 H18A_21 0.9900 . ?
C18_21 H18B_21 0.9900 . ?
C18_21 C19_21 1.5400(12) . ?
C19_21 H19A_21 0.9900 . ?
C19_21 H19B_21 0.9900 . ?
C19_21 C1A_21 1.5400(12) . ?
C1A_21 H1AA_21 0.9900 . ?
C1A_21 H1AB_21 0.9900 . ?
C1A_21 C1B_21 1.5400(13) . ?
C1B_21 H1BA_21 0.9900 . ?
C1B_21 H1BB_21 0.9900 . ?
C1B_21 C1C_21 1.5401(12) . ?
C1C_21 H1CA_21 0.9900 . ?
C1C_21 H1CB_21 0.9900 . ?
C1C_21 C1D_21 1.5400(13) . ?
C1D_21 H1DA_21 0.9900 . ?
C1D_21 H1DB_21 0.9900 . ?
C1D_21 C1E_21 1.5400(13) . ?
C1E_21 H1EA_21 0.9800 . ?
C1E_21 H1EB_21 0.9800 . ?
C1E_21 H1EC_21 0.9800 . ?
C21_21 C22_21 1.420(14) . ?
C21_21 C26_21 1.400(15) . ?
C22_21 C23_21 1.392(16) . ?
C23_21 H23_21 0.9500 . ?
C23_21 C24_21 1.382(16) . ?
C24_21 H24_21 0.9500 . ?
C24_21 C25_21 1.365(16) . ?
C25_21 C26_21 1.434(15) . ?
C25_21 C27_21 1.5400(12) . ?
C26_21 H26_21 0.9500 . ?
C27_21 H27A_21 0.9900 . ?
C27_21 H27B_21 0.9900 . ?
C27_21 C28_21 1.5400(12) . ?
C28_21 H28A_21 0.9900 . ?
C28_21 H28B_21 0.9900 . ?
C28_21 C29_21 1.5400(12) . ?
C29_21 H29A_21 0.9900 . ?
C29_21 H29B_21 0.9900 . ?
C29_21 C2A_21 1.5400(12) . ?
C2A_21 H2AA_21 0.9900 . ?
C2A_21 H2AB_21 0.9900 . ?
C2A_21 C2B_21 1.5400(12) . ?
C2B_21 H2BA_21 0.9900 . ?
C2B_21 H2BB_21 0.9900 . ?
C2B_21 C2C_21 1.5400(12) . ?
C2C_21 H2CA_21 0.9900 . ?
C2C_21 H2CB_21 0.9900 . ?
C2C_21 C2D_21 1.5400(11) . ?
C2D_21 H2DA_21 0.9900 . ?
C2D_21 H2DB_21 0.9900 . ?
C2D_21 C2E_21 1.5400(12) . ?
C2E_21 H2EA_21 0.9800 . ?
C2E_21 H2EB_21 0.9800 . ?
C2E_21 H2EC_21 0.9800 . ?
C1_22 H1_22 0.9500 . ?
C1_22 C2_22 1.375(16) . ?
C1_22 C14'_102 1.48(3) . ?
C2_22 C11_22 1.490(13) . ?
C2_22 C21_22 1.478(13) . ?
C11_22 C12_22 1.414(13) . ?
C11_22 C16_22 1.392(14) . ?
C12_22 C13_22 1.403(13) . ?
C12_22 C22_22 1.450(15) . ?
C13_22 H13_22 0.9500 . ?
C13_22 C14_22 1.376(15) . ?
C14_22 H14_22 0.9500 . ?
C14_22 C15_22 1.366(14) . ?
C15_22 C16_22 1.434(13) . ?
C15_22 C17_22 1.5402(11) . ?
C16_22 H16_22 0.9500 . ?
C17_22 H17A_22 0.9900 . ?
C17_22 H17B_22 0.9900 . ?
C17_22 C18_22 1.5396(12) . ?
C18_22 H18A_22 0.9900 . ?
C18_22 H18B_22 0.9900 . ?
C18_22 C19_22 1.5400(11) . ?
C19_22 H19A_22 0.9900 . ?
C19_22 H19B_22 0.9900 . ?
C19_22 C1A_22 1.5401(12) . ?
C1A_22 H1AA_22 0.9900 . ?
C1A_22 H1AB_22 0.9900 . ?
C1A_22 C1B_22 1.5398(12) . ?
C1B_22 H1BA_22 0.9900 . ?
C1B_22 H1BB_22 0.9900 . ?
C1B_22 C1C_22 1.5400(12) . ?
C1C_22 H1CA_22 0.9900 . ?
C1C_22 H1CB_22 0.9900 . ?
C1C_22 C1D_22 1.5399(11) . ?
C1D_22 H1DA_22 0.9900 . ?
C1D_22 H1DB_22 0.9900 . ?
C1D_22 C1E_22 1.5401(14) . ?
C1E_22 H1EA_22 0.9800 . ?
C1E_22 H1EB_22 0.9800 . ?
C1E_22 H1EC_22 0.9800 . ?
C21_22 C22_22 1.418(12) . ?
C21_22 C26_22 1.400(14) . ?
C22_22 C23_22 1.390(14) . ?
C23_22 H23_22 0.9500 . ?
C23_22 C24_22 1.375(14) . ?
C24_22 H24_22 0.9500 . ?
C24_22 C25_22 1.372(14) . ?
C25_22 C26_22 1.439(14) . ?
C25_22 C27_22 1.5399(12) . ?
C26_22 H26_22 0.9500 . ?
C27_22 H27A_22 0.9900 . ?
C27_22 H27B_22 0.9900 . ?
C27_22 C28_22 1.5398(12) . ?
C28_22 H28A_22 0.9900 . ?
C28_22 H28B_22 0.9900 . ?
C28_22 C29_22 1.5400(12) . ?
C29_22 H29A_22 0.9900 . ?
C29_22 H29B_22 0.9900 . ?
C29_22 C2A_22 1.5398(12) . ?
C2A_22 H2AA_22 0.9900 . ?
C2A_22 H2AB_22 0.9900 . ?
C2A_22 C2B_22 1.5399(12) . ?
C2B_22 H2BA_22 0.9900 . ?
C2B_22 H2BB_22 0.9900 . ?
C2B_22 C2C_22 1.5400(12) . ?
C2C_22 H2CA_22 0.9900 . ?
C2C_22 H2CB_22 0.9900 . ?
C2C_22 C2D_22 1.5398(12) . ?
C2D_22 H2DA_22 0.9900 . ?
C2D_22 H2DB_22 0.9900 . ?
C2D_22 C2E_22 1.5400(12) . ?
C2E_22 H2EA_22 0.9800 . ?
C2E_22 H2EB_22 0.9800 . ?
C2E_22 H2EC_22 0.9800 . ?
C11'_101 C12'_101 1.381(17) . ?
C11'_101 C16'_101 1.384(17) . ?
C12'_101 H12'_101 0.9500 . ?
C12'_101 C13'_101 1.375(16) . ?
C13'_101 H13'_101 0.9500 . ?
C13'_101 C14'_101 1.388(18) . ?
C14'_101 C15'_101 1.388(18) . ?
C15'_101 H15'_101 0.9500 . ?
C15'_101 C16'_101 1.380(17) . ?
C16'_101 H16'_101 0.9500 . ?
C11'_102 C12'_102 1.383(15) . ?
C11'_102 C16'_102 1.378(15) . ?
C12'_102 H12'_102 0.9500 . ?
C12'_102 C13'_102 1.377(14) . ?
C13'_102 H13'_102 0.9500 . ?
C13'_102 C14'_102 1.385(16) . ?
C14'_102 C15'_102 1.386(16) . ?
C15'_102 H15'_102 0.9500 . ?
C15'_102 C16'_102 1.381(14) . ?
C16'_102 H16'_102 0.9500 . ?
C17_111 H17A_111 0.9900 . ?
C17_111 H17B_111 0.9900 . ?
C17_111 C18_111 1.5400(12) . ?
C18_111 H18A_111 0.9900 . ?
C18_111 H18B_111 0.9900 . ?
C18_111 C19_111 1.5398(12) . ?
C19_111 H19A_111 0.9900 . ?
C19_111 H19B_111 0.9900 . ?
C19_111 C1A_111 1.5401(12) . ?
C1A_111 H1AA_111 0.9900 . ?
C1A_111 H1AB_111 0.9900 . ?
C1A_111 C1B_111 1.5399(12) . ?
C1B_111 H1BA_111 0.9900 . ?
C1B_111 H1BB_111 0.9900 . ?
C1B_111 C1C_111 1.5400(11) . ?
C1C_111 H1CA_111 0.9900 . ?
C1C_111 H1CB_111 0.9900 . ?
C1C_111 C1D_111 1.5400(12) . ?
C1D_111 H1DA_111 0.9900 . ?
C1D_111 H1DB_111 0.9900 . ?
C1D_111 C1E_111 1.5400(12) . ?
C1E_111 H1EA_111 0.9800 . ?
C1E_111 H1EB_111 0.9800 . ?
C1E_111 H1EC_111 0.9800 . ?
C17_112 H17A_112 0.9900 . ?
C17_112 H17B_112 0.9900 . ?
C17_112 C18_112 1.5400(11) . ?
C18_112 H18A_112 0.9900 . ?
C18_112 H18B_112 0.9900 . ?
C18_112 C19_112 1.5399(12) . ?
C19_112 H19A_112 0.9900 . ?
C19_112 H19B_112 0.9900 . ?
C19_112 C1A_112 1.5402(11) . ?
C1A_112 H1AA_112 0.9900 . ?
C1A_112 H1AB_112 0.9900 . ?
C1A_112 C1B_112 1.5399(11) . ?
C1B_112 H1BA_112 0.9900 . ?
C1B_112 H1BB_112 0.9900 . ?
C1B_112 C1C_112 1.5399(11) . ?
C1C_112 H1CA_112 0.9900 . ?
C1C_112 H1CB_112 0.9900 . ?
C1C_112 C1D_112 1.5400(11) . ?
C1D_112 H1DA_112 0.9900 . ?
C1D_112 H1DB_112 0.9900 . ?
C1D_112 C1E_112 1.5400(12) . ?
C1E_112 H1EA_112 0.9800 . ?
C1E_112 H1EB_112 0.9800 . ?
C1E_112 H1EC_112 0.9800 . ?

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
C2'_10 S1'_10 C5'_10 93.5(6) . . ?
C3'_10 C2'_10 S1'_10 109.9(9) . . ?
C3'_10 C2'_10 C11'_101 120.4(17) . . ?
C3'_10 C2'_10 C11'_102 132.0(11) . . ?
C11'_101 C2'_10 S1'_10 129.0(16) . . ?
C11'_102 C2'_10 S1'_10 118.1(10) . . ?
C2'_10 C3'_10 H3'_10 123.5 . . ?
C2'_10 C3'_10 C4'_10 113.1(11) . . ?
C4'_10 C3'_10 H3'_10 123.5 . . ?
C3'_10 C4'_10 H4'_10 122.6 . . ?
C5'_10 C4'_10 C3'_10 114.8(11) . . ?
C5'_10 C4'_10 H4'_10 122.6 . . ?
C4'_10 C5'_10 S1'_10 108.7(8) . . ?
C4'_10 C5'_10 C21'_10 129.2(10) . . ?
C21'_10 C5'_10 S1'_10 122.1(8) . . ?
C22'_10 C21'_10 C5'_10 121.8(9) . . ?
C22'_10 C21'_10 C26'_10 116.5(8) . . ?
C26'_10 C21'_10 C5'_10 121.5(9) . . ?
C21'_10 C22'_10 H22'_10 119.0 . . ?
C23'_10 C22'_10 C21'_10 122.0(9) . . ?
C23'_10 C22'_10 H22'_10 119.0 . . ?
C22'_10 C23'_10 H23'_10 119.5 . . ?
C22'_10 C23'_10 C24'_10 121.0(9) . . ?
C24'_10 C23'_10 H23'_10 119.5 . . ?
C23'_10 C24'_10 C25'_10 117.1(8) . . ?
C23'_10 C24'_10 C1_11 124.7(9) . . ?
C25'_10 C24'_10 C1_11 117.8(8) . . ?
C24'_10 C25'_10 H25'_10 119.4 . . ?
C26'_10 C25'_10 C24'_10 121.3(8) . . ?
C26'_10 C25'_10 H25'_10 119.4 . . ?
C21'_10 C26'_10 H26'_10 119.0 . . ?
C25'_10 C26'_10 C21'_10 122.0(9) . . ?
C25'_10 C26'_10 H26'_10 119.0 . . ?
C24'_10 C1_11 H1_11 112.8 . . ?
C2_11 C1_11 C24'_10 134.4(9) . . ?
C2_11 C1_11 H1_11 112.8 . . ?
C1_11 C2_11 C11_11 132.5(8) . . ?
C1_11 C2_11 C21_11 121.6(8) . . ?
C11_11 C2_11 C21_11 105.7(7) . . ?
C12_11 C11_11 C2_11 107.7(7) . . ?
C16_11 C11_11 C2_11 133.0(8) . . ?
C16_11 C11_11 C12_11 119.2(7) . . ?
C11_11 C12_11 C22_11 108.9(6) . . ?
C13_11 C12_11 C11_11 119.4(7) . . ?
C13_11 C12_11 C22_11 131.5(7) . . ?
C12_11 C13_11 H13_11 120.0 . . ?
C12_11 C13_11 C14_11 120.0(8) . . ?
C14_11 C13_11 H13_11 120.0 . . ?
C13_11 C14_11 H14_11 118.7 . . ?
C15_11 C14_11 C13_11 122.6(8) . . ?
C15_11 C14_11 H14_11 118.7 . . ?
C14_11 C15_11 C16_11 118.4(8) . . ?
C14_11 C15_11 C17_111 120.4(12) . . ?
C14_11 C15_11 C17_112 126.2(12) . . ?
C16_11 C15_11 C17_111 121.2(12) . . ?
C16_11 C15_11 C17_112 115.2(11) . . ?
C11_11 C16_11 C15_11 120.3(8) . . ?
C11_11 C16_11 H16_11 119.9 . . ?
C15_11 C16_11 H16_11 119.9 . . ?
C22_11 C21_11 C2_11 108.3(7) . . ?
C26_11 C21_11 C2_11 131.4(8) . . ?
C26_11 C21_11 C22_11 120.1(7) . . ?
C21_11 C22_11 C12_11 109.1(6) . . ?
C23_11 C22_11 C12_11 131.4(7) . . ?
C23_11 C22_11 C21_11 119.5(7) . . ?
C22_11 C23_11 H23_11 120.3 . . ?
C24_11 C23_11 C22_11 119.4(8) . . ?
C24_11 C23_11 H23_11 120.3 . . ?
C23_11 C24_11 H24_11 117.6 . . ?
C25_11 C24_11 C23_11 124.9(7) . . ?
C25_11 C24_11 H24_11 117.6 . . ?
C24_11 C25_11 C26_11 116.4(5) . . ?
C24_11 C25_11 C27_11 133.2(5) . . ?
C26_11 C25_11 C27_11 110.4(5) . . ?
C21_11 C26_11 C25_11 119.8(7) . . ?
C21_11 C26_11 H26_11 120.1 . . ?
C25_11 C26_11 H26_11 120.1 . . ?
C25_11 C27_11 H27A_11 109.5 . . ?
C25_11 C27_11 H27B_11 109.5 . . ?
C25_11 C27_11 C28_11 110.62(16) . . ?
H27A_11 C27_11 H27B_11 108.1 . . ?
C28_11 C27_11 H27A_11 109.5 . . ?
C28_11 C27_11 H27B_11 109.5 . . ?
C27_11 C28_11 H28A_11 109.8 . . ?
C27_11 C28_11 H28B_11 109.8 . . ?
H28A_11 C28_11 H28B_11 108.3 . . ?
C29_11 C28_11 C27_11 109.20(16) . . ?
C29_11 C28_11 H28A_11 109.8 . . ?
C29_11 C28_11 H28B_11 109.8 . . ?
C28_11 C29_11 H29A_11 109.5 . . ?
C28_11 C29_11 H29B_11 109.5 . . ?
H29A_11 C29_11 H29B_11 108.1 . . ?
C2A_11 C29_11 C28_11 110.77(16) . . ?
C2A_11 C29_11 H29A_11 109.5 . . ?
C2A_11 C29_11 H29B_11 109.5 . . ?
C29_11 C2A_11 H2AA_11 109.8 . . ?
C29_11 C2A_11 H2AB_11 109.8 . . ?
C29_11 C2A_11 C2B_11 109.49(15) . . ?
H2AA_11 C2A_11 H2AB_11 108.2 . . ?
C2B_11 C2A_11 H2AA_11 109.8 . . ?
C2B_11 C2A_11 H2AB_11 109.8 . . ?
C2A_11 C2B_11 H2BA_11 109.6 . . ?
C2A_11 C2B_11 H2BB_11 109.6 . . ?
H2BA_11 C2B_11 H2BB_11 108.1 . . ?
C2C_11 C2B_11 C2A_11 110.36(16) . . ?
C2C_11 C2B_11 H2BA_11 109.6 . . ?
C2C_11 C2B_11 H2BB_11 109.6 . . ?
C2B_11 C2C_11 H2CA_11 109.7 . . ?
C2B_11 C2C_11 H2CB_11 109.7 . . ?
C2B_11 C2C_11 C2D_11 109.75(16) . . ?
H2CA_11 C2C_11 H2CB_11 108.2 . . ?
C2D_11 C2C_11 H2CA_11 109.7 . . ?
C2D_11 C2C_11 H2CB_11 109.7 . . ?
C2C_11 C2D_11 H2DA_11 109.7 . . ?
C2C_11 C2D_11 H2DB_11 109.7 . . ?
H2DA_11 C2D_11 H2DB_11 108.2 . . ?
C2E_11 C2D_11 C2C_11 109.95(17) . . ?
C2E_11 C2D_11 H2DA_11 109.7 . . ?
C2E_11 C2D_11 H2DB_11 109.7 . . ?
C2D_11 C2E_11 H2EA_11 109.5 . . ?
C2D_11 C2E_11 H2EB_11 109.5 . . ?
C2D_11 C2E_11 H2EC_11 109.5 . . ?
H2EA_11 C2E_11 H2EB_11 109.5 . . ?
H2EA_11 C2E_11 H2EC_11 109.5 . . ?
H2EB_11 C2E_11 H2EC_11 109.5 . . ?
C2_21 C1_21 H1_21 117.9 . . ?
C2_21 C1_21 C14'_101 124(5) . . ?
C14'_101 C1_21 H1_21 117.9 . . ?
C1_21 C2_21 C11_21 110(3) . . ?
C1_21 C2_21 C21_21 144(3) . . ?
C11_21 C2_21 C21_21 105.5(12) . . ?
C12_21 C11_21 C2_21 107.8(11) . . ?
C16_21 C11_21 C2_21 132.0(13) . . ?
C16_21 C11_21 C12_21 120.1(10) . . ?
C11_21 C12_21 C22_21 109.0(9) . . ?
C13_21 C12_21 C11_21 119.0(10) . . ?
C13_21 C12_21 C22_21 132.0(12) . . ?
C12_21 C13_21 H13_21 120.0 . . ?
C14_21 C13_21 C12_21 119.9(11) . . ?
C14_21 C13_21 H13_21 120.0 . . ?
C13_21 C14_21 H14_21 118.2 . . ?
C15_21 C14_21 C13_21 123.5(11) . . ?
C15_21 C14_21 H14_21 118.2 . . ?
C14_21 C15_21 C16_21 117.2(10) . . ?
C14_21 C15_21 C17_21 122.1(19) . . ?
C16_21 C15_21 C17_21 120(2) . . ?
C11_21 C16_21 C15_21 120.2(11) . . ?
C11_21 C16_21 H16_21 119.9 . . ?
C15_21 C16_21 H16_21 119.9 . . ?
C15_21 C17_21 H17A_21 109.7 . . ?
C15_21 C17_21 H17B_21 109.7 . . ?
C15_21 C17_21 C18_21 109.81(17) . . ?
H17A_21 C17_21 H17B_21 108.2 . . ?
C18_21 C17_21 H17A_21 109.7 . . ?
C18_21 C17_21 H17B_21 109.7 . . ?
C17_21 C18_21 H18A_21 109.7 . . ?
C17_21 C18_21 H18B_21 109.7 . . ?
C17_21 C18_21 C19_21 109.82(17) . . ?
H18A_21 C18_21 H18B_21 108.2 . . ?
C19_21 C18_21 H18A_21 109.7 . . ?
C19_21 C18_21 H18B_21 109.7 . . ?
C18_21 C19_21 H19A_21 109.7 . . ?
C18_21 C19_21 H19B_21 109.7 . . ?
H19A_21 C19_21 H19B_21 108.2 . . ?
C1A_21 C19_21 C18_21 109.80(17) . . ?
C1A_21 C19_21 H19A_21 109.7 . . ?
C1A_21 C19_21 H19B_21 109.7 . . ?
C19_21 C1A_21 H1AA_21 109.7 . . ?
C19_21 C1A_21 H1AB_21 109.7 . . ?
C19_21 C1A_21 C1B_21 109.81(18) . . ?
H1AA_21 C1A_21 H1AB_21 108.2 . . ?
C1B_21 C1A_21 H1AA_21 109.7 . . ?
C1B_21 C1A_21 H1AB_21 109.7 . . ?
C1A_21 C1B_21 H1BA_21 109.7 . . ?
C1A_21 C1B_21 H1BB_21 109.7 . . ?
C1A_21 C1B_21 C1C_21 109.79(17) . . ?
H1BA_21 C1B_21 H1BB_21 108.2 . . ?
C1C_21 C1B_21 H1BA_21 109.7 . . ?
C1C_21 C1B_21 H1BB_21 109.7 . . ?
C1B_21 C1C_21 H1CA_21 109.7 . . ?
C1B_21 C1C_21 H1CB_21 109.7 . . ?
H1CA_21 C1C_21 H1CB_21 108.2 . . ?
C1D_21 C1C_21 C1B_21 109.79(18) . . ?
C1D_21 C1C_21 H1CA_21 109.7 . . ?
C1D_21 C1C_21 H1CB_21 109.7 . . ?
C1C_21 C1D_21 H1DA_21 109.7 . . ?
C1C_21 C1D_21 H1DB_21 109.7 . . ?
H1DA_21 C1D_21 H1DB_21 108.2 . . ?
C1E_21 C1D_21 C1C_21 109.81(17) . . ?
C1E_21 C1D_21 H1DA_21 109.7 . . ?
C1E_21 C1D_21 H1DB_21 109.7 . . ?
C1D_21 C1E_21 H1EA_21 109.5 . . ?
C1D_21 C1E_21 H1EB_21 109.5 . . ?
C1D_21 C1E_21 H1EC_21 109.5 . . ?
H1EA_21 C1E_21 H1EB_21 109.5 . . ?
H1EA_21 C1E_21 H1EC_21 109.5 . . ?
H1EB_21 C1E_21 H1EC_21 109.5 . . ?
C22_21 C21_21 C2_21 107.7(11) . . ?
C26_21 C21_21 C2_21 132.6(13) . . ?
C26_21 C21_21 C22_21 119.7(10) . . ?
C21_21 C22_21 C12_21 108.9(9) . . ?
C23_21 C22_21 C12_21 131.7(12) . . ?
C23_21 C22_21 C21_21 119.1(10) . . ?
C22_21 C23_21 H23_21 120.1 . . ?
C24_21 C23_21 C22_21 119.8(11) . . ?
C24_21 C23_21 H23_21 120.1 . . ?
C23_21 C24_21 H24_21 118.3 . . ?
C25_21 C24_21 C23_21 123.4(12) . . ?
C25_21 C24_21 H24_21 118.3 . . ?
C24_21 C25_21 C26_21 117.3(10) . . ?
C24_21 C25_21 C27_21 124.2(19) . . ?
C26_21 C25_21 C27_21 116.9(16) . . ?
C21_21 C26_21 C25_21 120.3(10) . . ?
C21_21 C26_21 H26_21 119.9 . . ?
C25_21 C26_21 H26_21 119.9 . . ?
C25_21 C27_21 H27A_21 109.7 . . ?
C25_21 C27_21 H27B_21 109.7 . . ?
H27A_21 C27_21 H27B_21 108.2 . . ?
C28_21 C27_21 C25_21 109.79(17) . . ?
C28_21 C27_21 H27A_21 109.7 . . ?
C28_21 C27_21 H27B_21 109.7 . . ?
C27_21 C28_21 H28A_21 109.7 . . ?
C27_21 C28_21 H28B_21 109.7 . . ?
H28A_21 C28_21 H28B_21 108.2 . . ?
C29_21 C28_21 C27_21 109.81(17) . . ?
C29_21 C28_21 H28A_21 109.7 . . ?
C29_21 C28_21 H28B_21 109.7 . . ?
C28_21 C29_21 H29A_21 109.7 . . ?
C28_21 C29_21 H29B_21 109.7 . . ?
C28_21 C29_21 C2A_21 109.81(17) . . ?
H29A_21 C29_21 H29B_21 108.2 . . ?
C2A_21 C29_21 H29A_21 109.7 . . ?
C2A_21 C29_21 H29B_21 109.7 . . ?
C29_21 C2A_21 H2AA_21 109.7 . . ?
C29_21 C2A_21 H2AB_21 109.7 . . ?
H2AA_21 C2A_21 H2AB_21 108.2 . . ?
C2B_21 C2A_21 C29_21 109.81(17) . . ?
C2B_21 C2A_21 H2AA_21 109.7 . . ?
C2B_21 C2A_21 H2AB_21 109.7 . . ?
C2A_21 C2B_21 H2BA_21 109.7 . . ?
C2A_21 C2B_21 H2BB_21 109.7 . . ?
C2A_21 C2B_21 C2C_21 109.79(17) . . ?
H2BA_21 C2B_21 H2BB_21 108.2 . . ?
C2C_21 C2B_21 H2BA_21 109.7 . . ?
C2C_21 C2B_21 H2BB_21 109.7 . . ?
C2B_21 C2C_21 H2CA_21 109.7 . . ?
C2B_21 C2C_21 H2CB_21 109.7 . . ?
H2CA_21 C2C_21 H2CB_21 108.2 . . ?
C2D_21 C2C_21 C2B_21 109.80(17) . . ?
C2D_21 C2C_21 H2CA_21 109.7 . . ?
C2D_21 C2C_21 H2CB_21 109.7 . . ?
C2C_21 C2D_21 H2DA_21 109.7 . . ?
C2C_21 C2D_21 H2DB_21 109.7 . . ?
C2C_21 C2D_21 C2E_21 109.80(17) . . ?
H2DA_21 C2D_21 H2DB_21 108.2 . . ?
C2E_21 C2D_21 H2DA_21 109.7 . . ?
C2E_21 C2D_21 H2DB_21 109.7 . . ?
C2D_21 C2E_21 H2EA_21 109.5 . . ?
C2D_21 C2E_21 H2EB_21 109.5 . . ?
C2D_21 C2E_21 H2EC_21 109.5 . . ?
H2EA_21 C2E_21 H2EB_21 109.5 . . ?
H2EA_21 C2E_21 H2EC_21 109.5 . . ?
H2EB_21 C2E_21 H2EC_21 109.5 . . ?
C2_22 C1_22 H1_22 114.5 . . ?
C2_22 C1_22 C14'_102 131(2) . . ?
C14'_102 C1_22 H1_22 114.5 . . ?
C1_22 C2_22 C11_22 127.0(16) . . ?
C1_22 C2_22 C21_22 126.6(16) . . ?
C21_22 C2_22 C11_22 106.4(10) . . ?
C12_22 C11_22 C2_22 107.8(9) . . ?
C16_22 C11_22 C2_22 131.5(11) . . ?
C16_22 C11_22 C12_22 120.6(9) . . ?
C11_22 C12_22 C22_22 108.6(8) . . ?
C13_22 C12_22 C11_22 118.4(9) . . ?
C13_22 C12_22 C22_22 132.9(10) . . ?
C12_22 C13_22 H13_22 120.1 . . ?
C14_22 C13_22 C12_22 119.8(10) . . ?
C14_22 C13_22 H13_22 120.1 . . ?
C13_22 C14_22 H14_22 118.1 . . ?
C15_22 C14_22 C13_22 123.7(10) . . ?
C15_22 C14_22 H14_22 118.1 . . ?
C14_22 C15_22 C16_22 117.3(9) . . ?
C14_22 C15_22 C17_22 124.7(13) . . ?
C16_22 C15_22 C17_22 117.7(12) . . ?
C11_22 C16_22 C15_22 120.2(9) . . ?
C11_22 C16_22 H16_22 119.9 . . ?
C15_22 C16_22 H16_22 119.9 . . ?
C15_22 C17_22 H17A_22 109.7 . . ?
C15_22 C17_22 H17B_22 109.7 . . ?
H17A_22 C17_22 H17B_22 108.2 . . ?
C18_22 C17_22 C15_22 109.74(17) . . ?
C18_22 C17_22 H17A_22 109.7 . . ?
C18_22 C17_22 H17B_22 109.7 . . ?
C17_22 C18_22 H18A_22 109.7 . . ?
C17_22 C18_22 H18B_22 109.7 . . ?
C17_22 C18_22 C19_22 109.94(17) . . ?
H18A_22 C18_22 H18B_22 108.2 . . ?
C19_22 C18_22 H18A_22 109.7 . . ?
C19_22 C18_22 H18B_22 109.7 . . ?
C18_22 C19_22 H19A_22 109.7 . . ?
C18_22 C19_22 H19B_22 109.7 . . ?
H19A_22 C19_22 H19B_22 108.2 . . ?
C1A_22 C19_22 C18_22 109.69(17) . . ?
C1A_22 C19_22 H19A_22 109.7 . . ?
C1A_22 C19_22 H19B_22 109.7 . . ?
C19_22 C1A_22 H1AA_22 109.7 . . ?
C19_22 C1A_22 H1AB_22 109.7 . . ?
H1AA_22 C1A_22 H1AB_22 108.2 . . ?
C1B_22 C1A_22 C19_22 109.88(17) . . ?
C1B_22 C1A_22 H1AA_22 109.7 . . ?
C1B_22 C1A_22 H1AB_22 109.7 . . ?
C1A_22 C1B_22 H1BA_22 109.7 . . ?
C1A_22 C1B_22 H1BB_22 109.7 . . ?
C1A_22 C1B_22 C1C_22 109.84(17) . . ?
H1BA_22 C1B_22 H1BB_22 108.2 . . ?
C1C_22 C1B_22 H1BA_22 109.7 . . ?
C1C_22 C1B_22 H1BB_22 109.7 . . ?
C1B_22 C1C_22 H1CA_22 109.7 . . ?
C1B_22 C1C_22 H1CB_22 109.7 . . ?
H1CA_22 C1C_22 H1CB_22 108.2 . . ?
C1D_22 C1C_22 C1B_22 109.85(17) . . ?
C1D_22 C1C_22 H1CA_22 109.7 . . ?
C1D_22 C1C_22 H1CB_22 109.7 . . ?
C1C_22 C1D_22 H1DA_22 109.7 . . ?
C1C_22 C1D_22 H1DB_22 109.7 . . ?
H1DA_22 C1D_22 H1DB_22 108.2 . . ?
C1E_22 C1D_22 C1C_22 109.82(17) . . ?
C1E_22 C1D_22 H1DA_22 109.7 . . ?
C1E_22 C1D_22 H1DB_22 109.7 . . ?
C1D_22 C1E_22 H1EA_22 109.5 . . ?
C1D_22 C1E_22 H1EB_22 109.5 . . ?
C1D_22 C1E_22 H1EC_22 109.5 . . ?
H1EA_22 C1E_22 H1EB_22 109.5 . . ?
H1EA_22 C1E_22 H1EC_22 109.5 . . ?
H1EB_22 C1E_22 H1EC_22 109.5 . . ?
C22_22 C21_22 C2_22 107.5(9) . . ?
C26_22 C21_22 C2_22 132.7(10) . . ?
C26_22 C21_22 C22_22 119.8(9) . . ?
C21_22 C22_22 C12_22 109.5(8) . . ?
C23_22 C22_22 C12_22 131.4(10) . . ?
C23_22 C22_22 C21_22 119.0(9) . . ?
C22_22 C23_22 H23_22 119.9 . . ?
C24_22 C23_22 C22_22 120.1(10) . . ?
C24_22 C23_22 H23_22 119.9 . . ?
C23_22 C24_22 H24_22 118.2 . . ?
C25_22 C24_22 C23_22 123.6(10) . . ?
C25_22 C24_22 H24_22 118.2 . . ?
C24_22 C25_22 C26_22 116.9(9) . . ?
C24_22 C25_22 C27_22 127.9(15) . . ?
C26_22 C25_22 C27_22 114.2(14) . . ?
C21_22 C26_22 C25_22 120.4(9) . . ?
C21_22 C26_22 H26_22 119.8 . . ?
C25_22 C26_22 H26_22 119.8 . . ?
C25_22 C27_22 H27A_22 109.7 . . ?
C25_22 C27_22 H27B_22 109.7 . . ?
H27A_22 C27_22 H27B_22 108.2 . . ?
C28_22 C27_22 C25_22 109.84(17) . . ?
C28_22 C27_22 H27A_22 109.7 . . ?
C28_22 C27_22 H27B_22 109.7 . . ?
C27_22 C28_22 H28A_22 109.7 . . ?
C27_22 C28_22 H28B_22 109.7 . . ?
C27_22 C28_22 C29_22 109.81(17) . . ?
H28A_22 C28_22 H28B_22 108.2 . . ?
C29_22 C28_22 H28A_22 109.7 . . ?
C29_22 C28_22 H28B_22 109.7 . . ?
C28_22 C29_22 H29A_22 109.7 . . ?
C28_22 C29_22 H29B_22 109.7 . . ?
H29A_22 C29_22 H29B_22 108.2 . . ?
C2A_22 C29_22 C28_22 109.79(17) . . ?
C2A_22 C29_22 H29A_22 109.7 . . ?
C2A_22 C29_22 H29B_22 109.7 . . ?
C29_22 C2A_22 H2AA_22 109.7 . . ?
C29_22 C2A_22 H2AB_22 109.7 . . ?
H2AA_22 C2A_22 H2AB_22 108.2 . . ?
C2B_22 C2A_22 C29_22 109.87(17) . . ?
C2B_22 C2A_22 H2AA_22 109.7 . . ?
C2B_22 C2A_22 H2AB_22 109.7 . . ?
C2A_22 C2B_22 H2BA_22 109.7 . . ?
C2A_22 C2B_22 H2BB_22 109.7 . . ?
C2A_22 C2B_22 C2C_22 109.75(17) . . ?
H2BA_22 C2B_22 H2BB_22 108.2 . . ?
C2C_22 C2B_22 H2BA_22 109.7 . . ?
C2C_22 C2B_22 H2BB_22 109.7 . . ?
C2B_22 C2C_22 H2CA_22 109.7 . . ?
C2B_22 C2C_22 H2CB_22 109.7 . . ?
H2CA_22 C2C_22 H2CB_22 108.2 . . ?
C2D_22 C2C_22 C2B_22 109.84(17) . . ?
C2D_22 C2C_22 H2CA_22 109.7 . . ?
C2D_22 C2C_22 H2CB_22 109.7 . . ?
C2C_22 C2D_22 H2DA_22 109.7 . . ?
C2C_22 C2D_22 H2DB_22 109.7 . . ?
C2C_22 C2D_22 C2E_22 109.79(17) . . ?
H2DA_22 C2D_22 H2DB_22 108.2 . . ?
C2E_22 C2D_22 H2DA_22 109.7 . . ?
C2E_22 C2D_22 H2DB_22 109.7 . . ?
C2D_22 C2E_22 H2EA_22 109.5 . . ?
C2D_22 C2E_22 H2EB_22 109.5 . . ?
C2D_22 C2E_22 H2EC_22 109.5 . . ?
H2EA_22 C2E_22 H2EB_22 109.5 . . ?
H2EA_22 C2E_22 H2EC_22 109.5 . . ?
H2EB_22 C2E_22 H2EC_22 109.5 . . ?
C12'_101 C11'_101 C2'_10 116(2) . . ?
C12'_101 C11'_101 C16'_101 116.7(12) . . ?
C16'_101 C11'_101 C2'_10 128(2) . . ?
C11'_101 C12'_101 H12'_101 118.9 . . ?
C13'_101 C12'_101 C11'_101 122.1(13) . . ?
C13'_101 C12'_101 H12'_101 118.9 . . ?
C12'_101 C13'_101 H13'_101 119.6 . . ?
C12'_101 C13'_101 C14'_101 120.9(13) . . ?
C14'_101 C13'_101 H13'_101 119.6 . . ?
C13'_101 C14'_101 C1_21 117(3) . . ?
C15'_101 C14'_101 C1_21 126(3) . . ?
C15'_101 C14'_101 C13'_101 117.4(13) . . ?
C14'_101 C15'_101 H15'_101 119.7 . . ?
C16'_101 C15'_101 C14'_101 120.7(13) . . ?
C16'_101 C15'_101 H15'_101 119.7 . . ?
C11'_101 C16'_101 H16'_101 119.0 . . ?
C15'_101 C16'_101 C11'_101 121.9(13) . . ?
C15'_101 C16'_101 H16'_101 119.0 . . ?
C12'_102 C11'_102 C2'_10 122.9(13) . . ?
C16'_102 C11'_102 C2'_10 120.2(13) . . ?
C16'_102 C11'_102 C12'_102 116.8(11) . . ?
C11'_102 C12'_102 H12'_102 119.0 . . ?
C13'_102 C12'_102 C11'_102 122.0(11) . . ?
C13'_102 C12'_102 H12'_102 119.0 . . ?
C12'_102 C13'_102 H13'_102 119.5 . . ?
C12'_102 C13'_102 C14'_102 120.9(11) . . ?
C14'_102 C13'_102 H13'_102 119.5 . . ?
C13'_102 C14'_102 C1_22 120.4(16) . . ?
C13'_102 C14'_102 C15'_102 117.5(11) . . ?
C15'_102 C14'_102 C1_22 121.5(15) . . ?
C14'_102 C15'_102 H15'_102 119.6 . . ?
C16'_102 C15'_102 C14'_102 120.9(11) . . ?
C16'_102 C15'_102 H15'_102 119.6 . . ?
C11'_102 C16'_102 C15'_102 122.0(11) . . ?
C11'_102 C16'_102 H16'_102 119.0 . . ?
C15'_102 C16'_102 H16'_102 119.0 . . ?
C15_11 C17_111 H17A_111 108.9 . . ?
C15_11 C17_111 H17B_111 108.9 . . ?
C15_11 C17_111 C18_111 113(2) . . ?
H17A_111 C17_111 H17B_111 107.7 . . ?
C18_111 C17_111 H17A_111 108.9 . . ?
C18_111 C17_111 H17B_111 108.9 . . ?
C17_111 C18_111 H18A_111 109.7 . . ?
C17_111 C18_111 H18B_111 109.7 . . ?
H18A_111 C18_111 H18B_111 108.2 . . ?
C19_111 C18_111 C17_111 109.80(17) . . ?
C19_111 C18_111 H18A_111 109.7 . . ?
C19_111 C18_111 H18B_111 109.7 . . ?
C18_111 C19_111 H19A_111 109.7 . . ?
C18_111 C19_111 H19B_111 109.7 . . ?
H19A_111 C19_111 H19B_111 108.2 . . ?
C1A_111 C19_111 C18_111 109.81(17) . . ?
C1A_111 C19_111 H19A_111 109.7 . . ?
C1A_111 C19_111 H19B_111 109.7 . . ?
C19_111 C1A_111 H1AA_111 109.7 . . ?
C19_111 C1A_111 H1AB_111 109.7 . . ?
C19_111 C1A_111 C1B_111 109.79(17) . . ?
H1AA_111 C1A_111 H1AB_111 108.2 . . ?
C1B_111 C1A_111 H1AA_111 109.7 . . ?
C1B_111 C1A_111 H1AB_111 109.7 . . ?
C1A_111 C1B_111 H1BA_111 109.7 . . ?
C1A_111 C1B_111 H1BB_111 109.7 . . ?
H1BA_111 C1B_111 H1BB_111 108.2 . . ?
C1C_111 C1B_111 C1A_111 109.83(17) . . ?
C1C_111 C1B_111 H1BA_111 109.7 . . ?
C1C_111 C1B_111 H1BB_111 109.7 . . ?
C1B_111 C1C_111 H1CA_111 109.7 . . ?
C1B_111 C1C_111 H1CB_111 109.7 . . ?
C1B_111 C1C_111 C1D_111 109.82(17) . . ?
H1CA_111 C1C_111 H1CB_111 108.2 . . ?
C1D_111 C1C_111 H1CA_111 109.7 . . ?
C1D_111 C1C_111 H1CB_111 109.7 . . ?
C1C_111 C1D_111 H1DA_111 109.7 . . ?
C1C_111 C1D_111 H1DB_111 109.7 . . ?
C1C_111 C1D_111 C1E_111 109.80(17) . . ?
H1DA_111 C1D_111 H1DB_111 108.2 . . ?
C1E_111 C1D_111 H1DA_111 109.7 . . ?
C1E_111 C1D_111 H1DB_111 109.7 . . ?
C1D_111 C1E_111 H1EA_111 109.5 . . ?
C1D_111 C1E_111 H1EB_111 109.5 . . ?
C1D_111 C1E_111 H1EC_111 109.5 . . ?
H1EA_111 C1E_111 H1EB_111 109.5 . . ?
H1EA_111 C1E_111 H1EC_111 109.5 . . ?
H1EB_111 C1E_111 H1EC_111 109.5 . . ?
C15_11 C17_112 H17A_112 109.1 . . ?
C15_11 C17_112 H17B_112 109.1 . . ?
C15_11 C17_112 C18_112 112(2) . . ?
H17A_112 C17_112 H17B_112 107.9 . . ?
C18_112 C17_112 H17A_112 109.1 . . ?
C18_112 C17_112 H17B_112 109.1 . . ?
C17_112 C18_112 H18A_112 109.7 . . ?
C17_112 C18_112 H18B_112 109.7 . . ?
C17_112 C18_112 C19_112 109.79(17) . . ?
H18A_112 C18_112 H18B_112 108.2 . . ?
C19_112 C18_112 H18A_112 109.7 . . ?
C19_112 C18_112 H18B_112 109.7 . . ?
C18_112 C19_112 H19A_112 109.7 . . ?
C18_112 C19_112 H19B_112 109.7 . . ?
H19A_112 C19_112 H19B_112 108.2 . . ?
C1A_112 C19_112 C18_112 109.80(17) . . ?
C1A_112 C19_112 H19A_112 109.7 . . ?
C1A_112 C19_112 H19B_112 109.7 . . ?
C19_112 C1A_112 H1AA_112 109.7 . . ?
C19_112 C1A_112 H1AB_112 109.7 . . ?
H1AA_112 C1A_112 H1AB_112 108.2 . . ?
C1B_112 C1A_112 C19_112 109.78(17) . . ?
C1B_112 C1A_112 H1AA_112 109.7 . . ?
C1B_112 C1A_112 H1AB_112 109.7 . . ?
C1A_112 C1B_112 H1BA_112 109.7 . . ?
C1A_112 C1B_112 H1BB_112 109.7 . . ?
C1A_112 C1B_112 C1C_112 109.85(17) . . ?
H1BA_112 C1B_112 H1BB_112 108.2 . . ?
C1C_112 C1B_112 H1BA_112 109.7 . . ?
C1C_112 C1B_112 H1BB_112 109.7 . . ?
C1B_112 C1C_112 H1CA_112 109.7 . . ?
C1B_112 C1C_112 H1CB_112 109.7 . . ?
H1CA_112 C1C_112 H1CB_112 108.2 . . ?
C1D_112 C1C_112 C1B_112 109.81(17) . . ?
C1D_112 C1C_112 H1CA_112 109.7 . . ?
C1D_112 C1C_112 H1CB_112 109.7 . . ?
C1C_112 C1D_112 H1DA_112 109.7 . . ?
C1C_112 C1D_112 H1DB_112 109.7 . . ?
C1C_112 C1D_112 C1E_112 109.81(17) . . ?
H1DA_112 C1D_112 H1DB_112 108.2 . . ?
C1E_112 C1D_112 H1DA_112 109.7 . . ?
C1E_112 C1D_112 H1DB_112 109.7 . . ?
C1D_112 C1E_112 H1EA_112 109.5 . . ?
C1D_112 C1E_112 H1EB_112 109.5 . . ?
C1D_112 C1E_112 H1EC_112 109.5 . . ?
H1EA_112 C1E_112 H1EB_112 109.5 . . ?
H1EA_112 C1E_112 H1EC_112 109.5 . . ?
H1EB_112 C1E_112 H1EC_112 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1'_10 C2'_10 C3'_10 C4'_10 1.5(11) . . . . ?
S1'_10 C2'_10 C11'_101 C12'_101 -32(3) . . . . ?
S1'_10 C2'_10 C11'_101 C16'_101 150(3) . . . . ?
S1'_10 C2'_10 C11'_102 C12'_102 19.1(18) . . . . ?
S1'_10 C2'_10 C11'_102 C16'_102 -164.7(13) . . . . ?
S1'_10 C5'_10 C21'_10 C22'_10 -5.4(12) . . . . ?
S1'_10 C5'_10 C21'_10 C26'_10 178.8(8) . . . . ?
C2'_10 S1'_10 C5'_10 C4'_10 -0.7(8) . . . . ?
C2'_10 S1'_10 C5'_10 C21'_10 179.3(8) . . . . ?
C2'_10 C3'_10 C4'_10 C5'_10 -2.1(14) . . . . ?
C2'_10 C11'_101 C12'_101 C13'_101 -177(2) . . . . ?
C2'_10 C11'_101 C16'_101 C15'_101 179(4) . . . . ?
C2'_10 C11'_102 C12'_102 C13'_102 174.9(14) . . . . ?
C2'_10 C11'_102 C16'_102 C15'_102 -177.0(16) . . . . ?
C3'_10 C2'_10 C11'_101 C12'_101 159(2) . . . . ?
C3'_10 C2'_10 C11'_101 C16'_101 -18(4) . . . . ?
C3'_10 C2'_10 C11'_102 C12'_102 -159.6(13) . . . . ?
C3'_10 C2'_10 C11'_102 C16'_102 17(2) . . . . ?
C3'_10 C4'_10 C5'_10 S1'_10 1.7(12) . . . . ?
C3'_10 C4'_10 C5'_10 C21'_10 -178.4(9) . . . . ?
C4'_10 C5'_10 C21'_10 C22'_10 174.6(10) . . . . ?
C4'_10 C5'_10 C21'_10 C26'_10 -1.1(16) . . . . ?
C5'_10 S1'_10 C2'_10 C3'_10 -0.4(8) . . . . ?
C5'_10 S1'_10 C2'_10 C11'_101 -170.1(19) . . . . ?
C5'_10 S1'_10 C2'_10 C11'_102 -179.4(10) . . . . ?
C5'_10 C21'_10 C22'_10 C23'_10 -176.0(8) . . . . ?
C5'_10 C21'_10 C26'_10 C25'_10 175.9(9) . . . . ?
C21'_10 C22'_10 C23'_10 C24'_10 0.7(10) . . . . ?
C22'_10 C21'_10 C26'_10 C25'_10 -0.1(13) . . . . ?
C22'_10 C23'_10 C24'_10 C25'_10 -1.4(12) . . . . ?
C22'_10 C23'_10 C24'_10 C1_11 170.8(7) . . . . ?
C23'_10 C24'_10 C25'_10 C26'_10 1.3(13) . . . . ?
C23'_10 C24'_10 C1_11 C2_11 20.7(16) . . . . ?
C24'_10 C25'_10 C26'_10 C21'_10 -0.6(15) . . . . ?
C24'_10 C1_11 C2_11 C11_11 12.7(18) . . . . ?
C24'_10 C1_11 C2_11 C21_11 -162.7(9) . . . . ?
C25'_10 C24'_10 C1_11 C2_11 -167.2(10) . . . . ?
C26'_10 C21'_10 C22'_10 C23'_10 0.0(11) . . . . ?
C1_11 C24'_10 C25'_10 C26'_10 -171.4(8) . . . . ?
C1_11 C2_11 C11_11 C12_11 -170.7(9) . . . . ?
C1_11 C2_11 C11_11 C16_11 12.8(17) . . . . ?
C1_11 C2_11 C21_11 C22_11 170.4(8) . . . . ?
C1_11 C2_11 C21_11 C26_11 -3.2(15) . . . . ?
C2_11 C11_11 C12_11 C13_11 -178.9(8) . . . . ?
C2_11 C11_11 C12_11 C22_11 -2.6(9) . . . . ?
C2_11 C11_11 C16_11 C15_11 178.4(10) . . . . ?
C2_11 C21_11 C22_11 C12_11 4.6(9) . . . . ?
C2_11 C21_11 C22_11 C23_11 -174.2(7) . . . . ?
C2_11 C21_11 C26_11 C25_11 173.7(8) . . . . ?
C11_11 C2_11 C21_11 C22_11 -6.0(9) . . . . ?
C11_11 C2_11 C21_11 C26_11 -179.6(9) . . . . ?
C11_11 C12_11 C13_11 C14_11 0.1(12) . . . . ?
C11_11 C12_11 C22_11 C21_11 -1.2(9) . . . . ?
C11_11 C12_11 C22_11 C23_11 177.4(8) . . . . ?
C12_11 C11_11 C16_11 C15_11 2.2(13) . . . . ?
C12_11 C13_11 C14_11 C15_11 1.4(15) . . . . ?
C12_11 C22_11 C23_11 C24_11 -179.3(9) . . . . ?
C13_11 C12_11 C22_11 C21_11 174.5(8) . . . . ?
C13_11 C12_11 C22_11 C23_11 -6.9(15) . . . . ?
C13_11 C14_11 C15_11 C16_11 -1.1(17) . . . . ?
C13_11 C14_11 C15_11 C17_111 179.6(11) . . . . ?
C13_11 C14_11 C15_11 C17_112 174.1(11) . . . . ?
C14_11 C15_11 C16_11 C11_11 -0.8(16) . . . . ?
C14_11 C15_11 C17_111 C18_111 111.0(14) . . . . ?
C14_11 C15_11 C17_112 C18_112 50.3(16) . . . . ?
C15_11 C17_111 C18_111 C19_111 -72(3) . . . . ?
C15_11 C17_112 C18_112 C19_112 69(2) . . . . ?
C16_11 C11_11 C12_11 C13_11 -1.9(11) . . . . ?
C16_11 C11_11 C12_11 C22_11 174.4(8) . . . . ?
C16_11 C15_11 C17_111 C18_111 -68.3(14) . . . . ?
C16_11 C15_11 C17_112 C18_112 -134.4(11) . . . . ?
C21_11 C2_11 C11_11 C12_11 5.2(9) . . . . ?
C21_11 C2_11 C11_11 C16_11 -171.3(9) . . . . ?
C21_11 C22_11 C23_11 C24_11 -0.8(11) . . . . ?
C22_11 C12_11 C13_11 C14_11 -175.2(10) . . . . ?
C22_11 C21_11 C26_11 C25_11 0.7(12) . . . . ?
C22_11 C23_11 C24_11 C25_11 0.5(13) . . . . ?
C23_11 C24_11 C25_11 C26_11 0.4(13) . . . . ?
C23_11 C24_11 C25_11 C27_11 178.2(9) . . . . ?
C24_11 C25_11 C26_11 C21_11 -1.0(12) . . . . ?
C24_11 C25_11 C27_11 C28_11 -2.1(15) . . . . ?
C25_11 C27_11 C28_11 C29_11 -178.1(8) . . . . ?
C26_11 C21_11 C22_11 C12_11 179.0(8) . . . . ?
C26_11 C21_11 C22_11 C23_11 0.2(11) . . . . ?
C26_11 C25_11 C27_11 C28_11 175.8(7) . . . . ?
C27_11 C25_11 C26_11 C21_11 -179.2(8) . . . . ?
C27_11 C28_11 C29_11 C2A_11 179.8(8) . . . . ?
C28_11 C29_11 C2A_11 C2B_11 -174.9(8) . . . . ?
C29_11 C2A_11 C2B_11 C2C_11 -177.5(9) . . . . ?
C2A_11 C2B_11 C2C_11 C2D_11 -177.5(10) . . . . ?
C2B_11 C2C_11 C2D_11 C2E_11 179.3(11) . . . . ?
C1_21 C2_21 C11_21 C12_21 161(4) . . . . ?
C1_21 C2_21 C11_21 C16_21 -15(7) . . . . ?
C1_21 C2_21 C21_21 C22_21 -156(8) . . . . ?
C1_21 C2_21 C21_21 C26_21 21(11) . . . . ?
C1_21 C14'_101 C15'_101 C16'_101 -174(4) . . . . ?
C2_21 C1_21 C14'_101 C13'_101 -75(7) . . . . ?
C2_21 C1_21 C14'_101 C15'_101 106(7) . . . . ?
C2_21 C11_21 C12_21 C13_21 -174(4) . . . . ?
C2_21 C11_21 C12_21 C22_21 6(4) . . . . ?
C2_21 C11_21 C16_21 C15_21 171(5) . . . . ?
C2_21 C21_21 C22_21 C12_21 -7(4) . . . . ?
C2_21 C21_21 C22_21 C23_21 178(4) . . . . ?
C2_21 C21_21 C26_21 C25_21 179(5) . . . . ?
C11_21 C2_21 C21_21 C22_21 11(4) . . . . ?
C11_21 C2_21 C21_21 C26_21 -173(4) . . . . ?
C11_21 C12_21 C13_21 C14_21 1(2) . . . . ?
C11_21 C12_21 C22_21 C21_21 0(3) . . . . ?
C11_21 C12_21 C22_21 C23_21 174(3) . . . . ?
C12_21 C11_21 C16_21 C15_21 -4(5) . . . . ?
C12_21 C13_21 C14_21 C15_21 -1(5) . . . . ?
C12_21 C22_21 C23_21 C24_21 -174(4) . . . . ?
C13_21 C12_21 C22_21 C21_21 -179(3) . . . . ?
C13_21 C12_21 C22_21 C23_21 -5(5) . . . . ?
C13_21 C14_21 C15_21 C16_21 -1(5) . . . . ?
C13_21 C14_21 C15_21 C17_21 -175(3) . . . . ?
C14_21 C15_21 C16_21 C11_21 4(5) . . . . ?
C14_21 C15_21 C17_21 C18_21 -115(3) . . . . ?
C15_21 C17_21 C18_21 C19_21 -174(2) . . . . ?
C16_21 C11_21 C12_21 C13_21 2(2) . . . . ?
C16_21 C11_21 C12_21 C22_21 -177(3) . . . . ?
C16_21 C15_21 C17_21 C18_21 72(4) . . . . ?
C17_21 C15_21 C16_21 C11_21 178(3) . . . . ?
C17_21 C18_21 C19_21 C1A_21 145(2) . . . . ?
C18_21 C19_21 C1A_21 C1B_21 126(3) . . . . ?
C19_21 C1A_21 C1B_21 C1C_21 -161(3) . . . . ?
C1A_21 C1B_21 C1C_21 C1D_21 -24(4) . . . . ?
C1B_21 C1C_21 C1D_21 C1E_21 -130(4) . . . . ?
C21_21 C2_21 C11_21 C12_21 -10(4) . . . . ?
C21_21 C2_21 C11_21 C16_21 174(4) . . . . ?
C21_21 C22_21 C23_21 C24_21 -1(2) . . . . ?
C22_21 C12_21 C13_21 C14_21 180(4) . . . . ?
C22_21 C21_21 C26_21 C25_21 -4(5) . . . . ?
C22_21 C23_21 C24_21 C25_21 5(5) . . . . ?
C23_21 C24_21 C25_21 C26_21 -8(6) . . . . ?
C23_21 C24_21 C25_21 C27_21 157(4) . . . . ?
C24_21 C25_21 C26_21 C21_21 8(6) . . . . ?
C24_21 C25_21 C27_21 C28_21 29(6) . . . . ?
C25_21 C27_21 C28_21 C29_21 -164(3) . . . . ?
C26_21 C21_21 C22_21 C12_21 176(3) . . . . ?
C26_21 C21_21 C22_21 C23_21 1(2) . . . . ?
C26_21 C25_21 C27_21 C28_21 -165(3) . . . . ?
C27_21 C25_21 C26_21 C21_21 -159(4) . . . . ?
C27_21 C28_21 C29_21 C2A_21 -23(3) . . . . ?
C28_21 C29_21 C2A_21 C2B_21 -159(2) . . . . ?
C29_21 C2A_21 C2B_21 C2C_21 -118(3) . . . . ?
C2A_21 C2B_21 C2C_21 C2D_21 153(3) . . . . ?
C2B_21 C2C_21 C2D_21 C2E_21 178(3) . . . . ?
C1_22 C2_22 C11_22 C12_22 177(2) . . . . ?
C1_22 C2_22 C11_22 C16_22 0(4) . . . . ?
C1_22 C2_22 C21_22 C22_22 -178(2) . . . . ?
C1_22 C2_22 C21_22 C26_22 3(3) . . . . ?
C1_22 C14'_102 C15'_102 C16'_102 171(2) . . . . ?
C2_22 C1_22 C14'_102 C13'_102 -141(2) . . . . ?
C2_22 C1_22 C14'_102 C15'_102 48(4) . . . . ?
C2_22 C11_22 C12_22 C13_22 -177.7(18) . . . . ?
C2_22 C11_22 C12_22 C22_22 3.2(18) . . . . ?
C2_22 C11_22 C16_22 C15_22 179(2) . . . . ?
C2_22 C21_22 C22_22 C12_22 -1.2(16) . . . . ?
C2_22 C21_22 C22_22 C23_22 -179.4(15) . . . . ?
C2_22 C21_22 C26_22 C25_22 178(2) . . . . ?
C11_22 C2_22 C21_22 C22_22 3.1(19) . . . . ?
C11_22 C2_22 C21_22 C26_22 -176(2) . . . . ?
C11_22 C12_22 C13_22 C14_22 -0.8(17) . . . . ?
C11_22 C12_22 C22_22 C21_22 -1.3(15) . . . . ?
C11_22 C12_22 C22_22 C23_22 176.6(14) . . . . ?
C12_22 C11_22 C16_22 C15_22 1(2) . . . . ?
C12_22 C13_22 C14_22 C15_22 0(3) . . . . ?
C12_22 C22_22 C23_22 C24_22 -178.6(18) . . . . ?
C13_22 C12_22 C22_22 C21_22 179.8(16) . . . . ?
C13_22 C12_22 C22_22 C23_22 -2(3) . . . . ?
C13_22 C14_22 C15_22 C16_22 2(2) . . . . ?
C13_22 C14_22 C15_22 C17_22 175.3(13) . . . . ?
C14_22 C15_22 C16_22 C11_22 -2(2) . . . . ?
C14_22 C15_22 C17_22 C18_22 -89.9(17) . . . . ?
C15_22 C17_22 C18_22 C19_22 -176.1(14) . . . . ?
C16_22 C11_22 C12_22 C13_22 0.2(16) . . . . ?
C16_22 C11_22 C12_22 C22_22 -178.9(16) . . . . ?
C16_22 C15_22 C17_22 C18_22 83.7(18) . . . . ?
C17_22 C15_22 C16_22 C11_22 -176.3(13) . . . . ?
C17_22 C18_22 C19_22 C1A_22 167.6(16) . . . . ?
C18_22 C19_22 C1A_22 C1B_22 -172.5(13) . . . . ?
C19_22 C1A_22 C1B_22 C1C_22 79.2(19) . . . . ?
C1A_22 C1B_22 C1C_22 C1D_22 69(2) . . . . ?
C1B_22 C1C_22 C1D_22 C1E_22 -163(2) . . . . ?
C21_22 C2_22 C11_22 C12_22 -4(2) . . . . ?
C21_22 C2_22 C11_22 C16_22 178.5(19) . . . . ?
C21_22 C22_22 C23_22 C24_22 -0.9(18) . . . . ?
C22_22 C12_22 C13_22 C14_22 178.0(17) . . . . ?
C22_22 C21_22 C26_22 C25_22 -1(3) . . . . ?
C22_22 C23_22 C24_22 C25_22 4(3) . . . . ?
C23_22 C24_22 C25_22 C26_22 -5(3) . . . . ?
C23_22 C24_22 C25_22 C27_22 -171.9(16) . . . . ?
C24_22 C25_22 C26_22 C21_22 3(3) . . . . ?
C24_22 C25_22 C27_22 C28_22 -57(3) . . . . ?
C25_22 C27_22 C28_22 C29_22 -174.0(18) . . . . ?
C26_22 C21_22 C22_22 C12_22 177.7(16) . . . . ?
C26_22 C21_22 C22_22 C23_22 -0.5(17) . . . . ?
C26_22 C25_22 C27_22 C28_22 136(2) . . . . ?
C27_22 C25_22 C26_22 C21_22 172.1(17) . . . . ?
C27_22 C28_22 C29_22 C2A_22 137(2) . . . . ?
C28_22 C29_22 C2A_22 C2B_22 169.3(16) . . . . ?
C29_22 C2A_22 C2B_22 C2C_22 179.6(17) . . . . ?
C2A_22 C2B_22 C2C_22 C2D_22 -143(2) . . . . ?
C2B_22 C2C_22 C2D_22 C2E_22 166(2) . . . . ?
C11'_101 C2'_10 C3'_10 C4'_10 172.1(17) . . . . ?
C11'_101 C12'_101 C13'_101 C14'_101 1(3) . . . . ?
C12'_101 C11'_101 C16'_101 C15'_101 1(5) . . . . ?
C12'_101 C13'_101 C14'_101 C1_21 176(3) . . . . ?
C12'_101 C13'_101 C14'_101 C15'_101 -5(5) . . . . ?
C13'_101 C14'_101 C15'_101 C16'_101 7(7) . . . . ?
C14'_101 C1_21 C2_21 C11_21 -170(5) . . . . ?
C14'_101 C1_21 C2_21 C21_21 -4(11) . . . . ?
C14'_101 C15'_101 C16'_101 C11'_101 -5(7) . . . . ?
C16'_101 C11'_101 C12'_101 C13'_101 1(3) . . . . ?
C11'_102 C2'_10 C3'_10 C4'_10 -179.8(13) . . . . ?
C11'_102 C12'_102 C13'_102 C14'_102 2.5(16) . . . . ?
C12'_102 C11'_102 C16'_102 C15'_102 -1(3) . . . . ?
C12'_102 C13'_102 C14'_102 C1_22 -172.8(16) . . . . ?
C12'_102 C13'_102 C14'_102 C15'_102 -2(3) . . . . ?
C13'_102 C14'_102 C15'_102 C16'_102 0(3) . . . . ?
C14'_102 C1_22 C2_22 C11_22 -166(2) . . . . ?
C14'_102 C1_22 C2_22 C21_22 15(4) . . . . ?
C14'_102 C15'_102 C16'_102 C11'_102 1(3) . . . . ?
C16'_102 C11'_102 C12'_102 C13'_102 -1.4(17) . . . . ?
C17_111 C15_11 C16_11 C11_11 178.5(11) . . . . ?
C17_111 C18_111 C19_111 C1A_111 -165(3) . . . . ?
C18_111 C19_111 C1A_111 C1B_111 -177(3) . . . . ?
C19_111 C1A_111 C1B_111 C1C_111 -153(2) . . . . ?
C1A_111 C1B_111 C1C_111 C1D_111 -100(2) . . . . ?
C1B_111 C1C_111 C1D_111 C1E_111 -139(2) . . . . ?
C17_112 C15_11 C16_11 C11_11 -176.5(10) . . . . ?
C17_112 C18_112 C19_112 C1A_112 164(2) . . . . ?
C18_112 C19_112 C1A_112 C1B_112 176(2) . . . . ?
C19_112 C1A_112 C1B_112 C1C_112 173(2) . . . . ?
C1A_112 C1B_112 C1C_112 C1D_112 143(3) . . . . ?
C1B_112 C1C_112 C1D_112 C1E_112 152(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_C8-BFMPT            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No observed reflections above 1.11Ang due to high static disorder
 (confirmed by another experiment at 80K). Discussed in a manuscript
 in details.
;
_vrf_PLAT088_C8-BFMPT            
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.84 Note  
RESPONSE: No observed reflections above 1.11Ang. Number of independent
 parameters was redused by use of restraints and constraints.
;
_vrf_PLAT029_C8-BFMPT            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Why?  
RESPONSE:  Due to the weak diffraction produced by these crystals
(confirmed by another experiment at 80K and Cu radiation),
data was cut to include only the portion in which reflections 
were observed. 
;
_vrf_PLAT220_C8-BFMPT            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: There are both well-localized (half of diphenylthiophene = _ptp) 
and highly-disordered (alkyl substituents of fluorene = _flu) parts in the
 crystal structure.
;
_vrf_PLAT340_C8-BFMPT            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01183 Ang.  
RESPONSE: Indeed, due to low data resolution and forcedly limited model
 detalization.
;
_vrf_PLAT922_C8-BFMPT            
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0103 Check 
RESPONSE: Calculated automatically. May be due to some differences of SHELXL
 and PLATON floating point operations details.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Crystallization with additive (anthracene )'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_C2-BFMPT_80K
_database_code_depnum_ccdc_archive 'CCDC 2059086'
loop_
_audit_author_name
_audit_author_address
'Vladislav Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C52 H44 S)'
_chemical_formula_sum            'C52 H44 S'
_chemical_formula_weight         700.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.5329(4)
_cell_length_b                   9.1211(2)
_cell_length_c                   24.9977(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.6940(10)
_cell_angle_gamma                90
_cell_volume                     3769.33(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      46.12
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8568.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0240
1.00 0.00 1.00 0.0220
0.00 0.00 1.00 0.0180
1.00 0.00 -1.00 0.0040
-1.00 0.00 1.00 0.0070
1.00 -2.00 -1.00 0.0720
-1.00 2.00 1.00 0.0630

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        42.079
_diffrn_reflns_theta_max         42.079
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;
 Data collection was performed in XRD Facility of NIIC SB RAS.
 Sample code k787c307_80k.
;
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3898
_reflns_number_total             5183
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     3015
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1188P)²+3.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15_11-C17_11 = C17_11-C18_11 = C25_11-C27_11 = C27_11-C28_11
 C15_12-C17_12 = C17_12-C18_12 = C25_12-C27_12 = C27_12-C28_12
 C15_21-C17_21 = C17_21-C18_21 = C25_21-C27_21 = C27_21-C28_21
 C15_22-C17_22 = C17_22-C18_22 = C25_22-C27_22 = C27_22-C28_22
 C15_31-C17_31 = C17_31-C18_31 = C25_31-C27_31 = C27_31-C28_31
 C15_32-C17_32 = C17_32-C18_32 = C25_32-C27_32 = C27_32-C28_32
 C15_41-C17_41 = C17_41-C18_41 = C25_41-C27_41 = C27_41-C28_41
 C15_42-C17_42 = C17_42-C18_42 = C25_42-C27_42 = C27_42-C28_42
 1.54 with sigma of 0.001
 C15_11-C18_11 = C25_11-C28_11
 C15_12-C18_12 = C25_12-C28_12
 C15_21-C18_21 = C25_21-C28_21
 C15_22-C18_22 = C25_22-C28_22
 C15_31-C18_31 = C25_31-C28_31
 C15_32-C18_32 = C25_32-C28_32
 C15_41-C18_41 = C25_41-C28_41
 C15_42-C18_42 = C25_42-C28_42
 2.52 with sigma of 0.002
 S1'_10-C2'_10 \\sim S1'_10-C5'_10
 S1'_20-C2'_20 \\sim S1'_20-C5'_20
 S1'_30-C2'_30 \\sim S1'_30-C5'_30
 S1'_40-C2'_40 \\sim S1'_40-C5'_40
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 C2'_20-C3'_20 \\sim C4'_20-C5'_20
 C2'_30-C3'_30 \\sim C4'_30-C5'_30
 C2'_40-C3'_40 \\sim C4'_40-C5'_40
 with sigma of 0.02
 C3'_10-C4'_10
 C3'_20-C4'_20
 C3'_30-C4'_30
 C3'_40-C4'_40
 with sigma of 0.02
 C11'_10-C12'_10 \\sim C21'_10-C22'_10
 C11'_20-C12'_20 \\sim C21'_20-C22'_20
 C11'_30-C12'_30 \\sim C21'_30-C22'_30
 C11'_40-C12'_40 \\sim C21'_40-C22'_40
 with sigma of 0.02
 C13'_10-C12'_10 \\sim C23'_10-C22'_10
 C13'_20-C12'_20 \\sim C23'_20-C22'_20
 C13'_30-C12'_30 \\sim C23'_30-C22'_30
 C13'_40-C12'_40 \\sim C23'_40-C22'_40
 with sigma of 0.02
 C13'_10-C14'_10 \\sim C23'_10-C24'_10
 C13'_20-C14'_20 \\sim C23'_20-C24'_20
 C13'_30-C14'_30 \\sim C23'_30-C24'_30
 C13'_40-C14'_40 \\sim C23'_40-C24'_40
 with sigma of 0.02
 C15'_10-C14'_10 \\sim C25'_10-C24'_10
 C15'_20-C14'_20 \\sim C25'_20-C24'_20
 C15'_30-C14'_30 \\sim C25'_30-C24'_30
 C15'_40-C14'_40 \\sim C25'_40-C24'_40
 with sigma of 0.02
 C15'_10-C16'_10 \\sim C25'_10-C26'_10
 C15'_20-C16'_20 \\sim C25'_20-C26'_20
 C15'_30-C16'_30 \\sim C25'_30-C26'_30
 C15'_40-C16'_40 \\sim C25'_40-C26'_40
 with sigma of 0.02
 C11'_10-C16'_10 \\sim C21'_10-C26'_10
 C11'_20-C16'_20 \\sim C21'_20-C26'_20
 C11'_30-C16'_30 \\sim C21'_30-C26'_30
 C11'_40-C16'_40 \\sim C21'_40-C26'_40
 with sigma of 0.02
 C11'_10-C13'_10 \\sim C11'_10-C15'_10 \\sim C21'_10-C23'_10 \\sim
C21'_10-C25'_10
 C11'_20-C13'_20 \\sim C11'_20-C15'_20 \\sim C21'_20-C23'_20 \\sim
C21'_20-C25'_20
 C11'_30-C13'_30 \\sim C11'_30-C15'_30 \\sim C21'_30-C23'_30 \\sim
C21'_30-C25'_30
 C11'_40-C13'_40 \\sim C11'_40-C15'_40 \\sim C21'_40-C23'_40 \\sim
C21'_40-C25'_40
 with sigma of 0.02
 C14'_10-C12'_10 \\sim C14'_10-C16'_10 \\sim C24'_10-C22'_10 \\sim
C24'_10-C26'_10
 C14'_20-C12'_20 \\sim C14'_20-C16'_20 \\sim C24'_20-C22'_20 \\sim
C24'_20-C26'_20
 C14'_30-C12'_30 \\sim C14'_30-C16'_30 \\sim C24'_30-C22'_30 \\sim
C24'_30-C26'_30
 C14'_40-C12'_40 \\sim C14'_40-C16'_40 \\sim C24'_40-C22'_40 \\sim
C24'_40-C26'_40
 with sigma of 0.02
 C11'_10-C14'_10 \\sim C21'_10-C24'_10
 C11'_20-C14'_20 \\sim C21'_20-C24'_20
 C11'_30-C14'_30 \\sim C21'_30-C24'_30
 C11'_40-C14'_40 \\sim C21'_40-C24'_40
 with sigma of 0.02
 C12'_10-C15'_10 \\sim C22'_10-C25'_10
 C12'_20-C15'_20 \\sim C22'_20-C25'_20
 C12'_30-C15'_30 \\sim C22'_30-C25'_30
 C12'_40-C15'_40 \\sim C22'_40-C25'_40
 with sigma of 0.02
 C12'_10-C16'_10 \\sim C22'_10-C26'_10
 C12'_20-C16'_20 \\sim C22'_20-C26'_20
 C12'_30-C16'_30 \\sim C22'_30-C26'_30
 C12'_40-C16'_40 \\sim C22'_40-C26'_40
 with sigma of 0.02
 C13'_10-C15'_10 \\sim C23'_10-C25'_10
 C13'_20-C15'_20 \\sim C23'_20-C25'_20
 C13'_30-C15'_30 \\sim C23'_30-C25'_30
 C13'_40-C15'_40 \\sim C23'_40-C25'_40
 with sigma of 0.02
 C13'_10-C16'_10 \\sim C23'_10-C26'_10
 C13'_20-C16'_20 \\sim C23'_20-C26'_20
 C13'_30-C16'_30 \\sim C23'_30-C26'_30
 C13'_40-C16'_40 \\sim C23'_40-C26'_40
 with sigma of 0.02
 C1_11-C2_11
 C1_12-C2_12
 C1_21-C2_21
 C1_22-C2_22
 C1_31-C2_31
 C1_32-C2_32
 C1_41-C2_41
 C1_42-C2_42
 with sigma of 0.02
 C12_11-C22_11
 C12_12-C22_12
 C12_21-C22_21
 C12_22-C22_22
 C12_31-C22_31
 C12_32-C22_32
 C12_41-C22_41
 C12_42-C22_42
 with sigma of 0.02
 C2_11-C11_11 \\sim C2_11-C21_11
 C2_12-C11_12 \\sim C2_12-C21_12
 C2_21-C11_21 \\sim C2_21-C21_21
 C2_22-C11_22 \\sim C2_22-C21_22
 C2_31-C11_31 \\sim C2_31-C21_31
 C2_32-C11_32 \\sim C2_32-C21_32
 C2_41-C11_41 \\sim C2_41-C21_41
 C2_42-C11_42 \\sim C2_42-C21_42
 with sigma of 0.02
 C11_11-C12_11 \\sim C21_11-C22_11
 C11_12-C12_12 \\sim C21_12-C22_12
 C11_21-C12_21 \\sim C21_21-C22_21
 C11_22-C12_22 \\sim C21_22-C22_22
 C11_31-C12_31 \\sim C21_31-C22_31
 C11_32-C12_32 \\sim C21_32-C22_32
 C11_41-C12_41 \\sim C21_41-C22_41
 C11_42-C12_42 \\sim C21_42-C22_42
 with sigma of 0.02
 C13_11-C12_11 \\sim C23_11-C22_11
 C13_12-C12_12 \\sim C23_12-C22_12
 C13_21-C12_21 \\sim C23_21-C22_21
 C13_22-C12_22 \\sim C23_22-C22_22
 C13_31-C12_31 \\sim C23_31-C22_31
 C13_32-C12_32 \\sim C23_32-C22_32
 C13_41-C12_41 \\sim C23_41-C22_41
 C13_42-C12_42 \\sim C23_42-C22_42
 with sigma of 0.02
 C13_11-C14_11 \\sim C23_11-C24_11
 C13_12-C14_12 \\sim C23_12-C24_12
 C13_21-C14_21 \\sim C23_21-C24_21
 C13_22-C14_22 \\sim C23_22-C24_22
 C13_31-C14_31 \\sim C23_31-C24_31
 C13_32-C14_32 \\sim C23_32-C24_32
 C13_41-C14_41 \\sim C23_41-C24_41
 C13_42-C14_42 \\sim C23_42-C24_42
 with sigma of 0.02
 C15_11-C14_11 \\sim C25_11-C24_11
 C15_12-C14_12 \\sim C25_12-C24_12
 C15_21-C14_21 \\sim C25_21-C24_21
 C15_22-C14_22 \\sim C25_22-C24_22
 C15_31-C14_31 \\sim C25_31-C24_31
 C15_32-C14_32 \\sim C25_32-C24_32
 C15_41-C14_41 \\sim C25_41-C24_41
 C15_42-C14_42 \\sim C25_42-C24_42
 with sigma of 0.02
 C15_11-C16_11 \\sim C25_11-C26_11
 C15_12-C16_12 \\sim C25_12-C26_12
 C15_21-C16_21 \\sim C25_21-C26_21
 C15_22-C16_22 \\sim C25_22-C26_22
 C15_31-C16_31 \\sim C25_31-C26_31
 C15_32-C16_32 \\sim C25_32-C26_32
 C15_41-C16_41 \\sim C25_41-C26_41
 C15_42-C16_42 \\sim C25_42-C26_42
 with sigma of 0.02
 C11_11-C16_11 \\sim C21_11-C26_11
 C11_12-C16_12 \\sim C21_12-C26_12
 C11_21-C16_21 \\sim C21_21-C26_21
 C11_22-C16_22 \\sim C21_22-C26_22
 C11_31-C16_31 \\sim C21_31-C26_31
 C11_32-C16_32 \\sim C21_32-C26_32
 C11_41-C16_41 \\sim C21_41-C26_41
 C11_42-C16_42 \\sim C21_42-C26_42
 with sigma of 0.02
 C2_11-C12_11 \\sim C2_11-C22_11
 C2_12-C12_12 \\sim C2_12-C22_12
 C2_21-C12_21 \\sim C2_21-C22_21
 C2_22-C12_22 \\sim C2_22-C22_22
 C2_31-C12_31 \\sim C2_31-C22_31
 C2_32-C12_32 \\sim C2_32-C22_32
 C2_41-C12_41 \\sim C2_41-C22_41
 C2_42-C12_42 \\sim C2_42-C22_42
 with sigma of 0.02
 C11_11-C22_11 \\sim C21_11-C12_11
 C11_12-C22_12 \\sim C21_12-C12_12
 C11_21-C22_21 \\sim C21_21-C12_21
 C11_22-C22_22 \\sim C21_22-C12_22
 C11_31-C22_31 \\sim C21_31-C12_31
 C11_32-C22_32 \\sim C21_32-C12_32
 C11_41-C22_41 \\sim C21_41-C12_41
 C11_42-C22_42 \\sim C21_42-C12_42
 with sigma of 0.02
 C11_11-C21_11
 C11_12-C21_12
 C11_21-C21_21
 C11_22-C21_22
 C11_31-C21_31
 C11_32-C21_32
 C11_41-C21_41
 C11_42-C21_42
 with sigma of 0.02
 C11_11-C13_11 \\sim C21_11-C23_11
 C11_12-C13_12 \\sim C21_12-C23_12
 C11_21-C13_21 \\sim C21_21-C23_21
 C11_22-C13_22 \\sim C21_22-C23_22
 C11_31-C13_31 \\sim C21_31-C23_31
 C11_32-C13_32 \\sim C21_32-C23_32
 C11_41-C13_41 \\sim C21_41-C23_41
 C11_42-C13_42 \\sim C21_42-C23_42
 with sigma of 0.02
 C11_11-C14_11 \\sim C21_11-C24_11
 C11_12-C14_12 \\sim C21_12-C24_12
 C11_21-C14_21 \\sim C21_21-C24_21
 C11_22-C14_22 \\sim C21_22-C24_22
 C11_31-C14_31 \\sim C21_31-C24_31
 C11_32-C14_32 \\sim C21_32-C24_32
 C11_41-C14_41 \\sim C21_41-C24_41
 C11_42-C14_42 \\sim C21_42-C24_42
 with sigma of 0.02
 C11_11-C15_11 \\sim C21_11-C25_11
 C11_12-C15_12 \\sim C21_12-C25_12
 C11_21-C15_21 \\sim C21_21-C25_21
 C11_22-C15_22 \\sim C21_22-C25_22
 C11_31-C15_31 \\sim C21_31-C25_31
 C11_32-C15_32 \\sim C21_32-C25_32
 C11_41-C15_41 \\sim C21_41-C25_41
 C11_42-C15_42 \\sim C21_42-C25_42
 with sigma of 0.02
 C12_11-C14_11 \\sim C22_11-C24_11
 C12_12-C14_12 \\sim C22_12-C24_12
 C12_21-C14_21 \\sim C22_21-C24_21
 C12_22-C14_22 \\sim C22_22-C24_22
 C12_31-C14_31 \\sim C22_31-C24_31
 C12_32-C14_32 \\sim C22_32-C24_32
 C12_41-C14_41 \\sim C22_41-C24_41
 C12_42-C14_42 \\sim C22_42-C24_42
 with sigma of 0.02
 C12_11-C15_11 \\sim C22_11-C25_11
 C12_12-C15_12 \\sim C22_12-C25_12
 C12_21-C15_21 \\sim C22_21-C25_21
 C12_22-C15_22 \\sim C22_22-C25_22
 C12_31-C15_31 \\sim C22_31-C25_31
 C12_32-C15_32 \\sim C22_32-C25_32
 C12_41-C15_41 \\sim C22_41-C25_41
 C12_42-C15_42 \\sim C22_42-C25_42
 with sigma of 0.02
 C12_11-C16_11 \\sim C22_11-C26_11
 C12_12-C16_12 \\sim C22_12-C26_12
 C12_21-C16_21 \\sim C22_21-C26_21
 C12_22-C16_22 \\sim C22_22-C26_22
 C12_31-C16_31 \\sim C22_31-C26_31
 C12_32-C16_32 \\sim C22_32-C26_32
 C12_41-C16_41 \\sim C22_41-C26_41
 C12_42-C16_42 \\sim C22_42-C26_42
 with sigma of 0.02
 C13_11-C15_11 \\sim C23_11-C25_11
 C13_12-C15_12 \\sim C23_12-C25_12
 C13_21-C15_21 \\sim C23_21-C25_21
 C13_22-C15_22 \\sim C23_22-C25_22
 C13_31-C15_31 \\sim C23_31-C25_31
 C13_32-C15_32 \\sim C23_32-C25_32
 C13_41-C15_41 \\sim C23_41-C25_41
 C13_42-C15_42 \\sim C23_42-C25_42
 with sigma of 0.02
 C13_11-C16_11 \\sim C23_11-C26_11
 C13_12-C16_12 \\sim C23_12-C26_12
 C13_21-C16_21 \\sim C23_21-C26_21
 C13_22-C16_22 \\sim C23_22-C26_22
 C13_31-C16_31 \\sim C23_31-C26_31
 C13_32-C16_32 \\sim C23_32-C26_32
 C13_41-C16_41 \\sim C23_41-C26_41
 C13_42-C16_42 \\sim C23_42-C26_42
 with sigma of 0.02
 C14_11-C16_11 \\sim C24_11-C26_11
 C14_12-C16_12 \\sim C24_12-C26_12
 C14_21-C16_21 \\sim C24_21-C26_21
 C14_22-C16_22 \\sim C24_22-C26_22
 C14_31-C16_31 \\sim C24_31-C26_31
 C14_32-C16_32 \\sim C24_32-C26_32
 C14_41-C16_41 \\sim C24_41-C26_41
 C14_42-C16_42 \\sim C24_42-C26_42
 with sigma of 0.02
3. Restrained planarity
 C11'_10, C12'_10, C13'_10, C14'_10, C15'_10, C16'_10
 C11'_20, C12'_20, C13'_20, C14'_20, C15'_20, C16'_20
 C11'_30, C12'_30, C13'_30, C14'_30, C15'_30, C16'_30
 C11'_40, C12'_40, C13'_40, C14'_40, C15'_40, C16'_40
 with sigma of 0.1
 C21'_10, C22'_10, C23'_10, C24'_10, C25'_10, C26'_10
 C21'_20, C22'_20, C23'_20, C24'_20, C25'_20, C26'_20
 C21'_30, C22'_30, C23'_30, C24'_30, C25'_30, C26'_30
 C21'_40, C22'_40, C23'_40, C24'_40, C25'_40, C26'_40
 with sigma of 0.1
 S1'_10, C2'_10, C3'_10, C4'_10, C5'_10
 S1'_20, C2'_20, C3'_20, C4'_20, C5'_20
 S1'_30, C2'_30, C3'_30, C4'_30, C5'_30
 S1'_40, C2'_40, C3'_40, C4'_40, C5'_40
 with sigma of 0.1
 C11_11, C12_11, C13_11, C14_11, C15_11, C16_11
 C11_12, C12_12, C13_12, C14_12, C15_12, C16_12
 C11_21, C12_21, C13_21, C14_21, C15_21, C16_21
 C11_22, C12_22, C13_22, C14_22, C15_22, C16_22
 C11_31, C12_31, C13_31, C14_31, C15_31, C16_31
 C11_32, C12_32, C13_32, C14_32, C15_32, C16_32
 C11_41, C12_41, C13_41, C14_41, C15_41, C16_41
 C11_42, C12_42, C13_42, C14_42, C15_42, C16_42
 with sigma of 0.1
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11
 C21_12, C22_12, C23_12, C24_12, C25_12, C26_12
 C21_21, C22_21, C23_21, C24_21, C25_21, C26_21
 C21_22, C22_22, C23_22, C24_22, C25_22, C26_22
 C21_31, C22_31, C23_31, C24_31, C25_31, C26_31
 C21_32, C22_32, C23_32, C24_32, C25_32, C26_32
 C21_41, C22_41, C23_41, C24_41, C25_41, C26_41
 C21_42, C22_42, C23_42, C24_42, C25_42, C26_42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15_11 \\sim C17_11 \\sim C18_11 \\sim C15_12 \\sim C17_12 \\sim C18_12 \\sim
C15_21 \\sim C17_21 \\sim C18_21 \\sim C15_22 \\sim C17_22 \\sim C18_22 \\sim
C15_31 \\sim C17_31 \\sim C18_31 \\sim C15_32 \\sim C17_32 \\sim C18_32 \\sim
C15_41 \\sim C17_41 \\sim C18_41 \\sim C15_42 \\sim C17_42 \\sim C18_42: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C25_11 \\sim C27_11 \\sim C28_11 \\sim C25_12 \\sim C27_12 \\sim C28_12 \\sim
C25_21 \\sim C27_21 \\sim C28_21 \\sim C25_22 \\sim C27_22 \\sim C28_22 \\sim
C25_31 \\sim C27_31 \\sim C28_31 \\sim C25_32 \\sim C27_32 \\sim C28_32 \\sim
C25_41 \\sim C27_41 \\sim C28_41 \\sim C25_42 \\sim C27_42 \\sim C28_42: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uiso(C18_22) = Uiso(C18_12)
Uiso(C18_42) = Uiso(C18_32)
Uiso(C18_21) = Uiso(C18_11)
Uiso(C28_11) = Uiso(C28_21)
Uiso(C28_41) = Uiso(C28_31)
Uiso(C27_41) = Uiso(C27_31)
5. Others
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(S1')=Sof(C2')=
 Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=Sof(C12')=Sof(H12')=
 Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=Sof(C16')=Sof(H16')=
 Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(C25')=
 Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=1-FVAR(2)
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C21)=Sof(C22)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,
 H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B),
 C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B), C17(H17A,H17B), C27(H27A,H27B),
  C17(H17A,H17B), C27(H27A,H27B)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,
 H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C),
 C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C)
6.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16'),
 C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C26(H26), C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'),
 C15'(H15'), C16'(H16'), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1),
  C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13),
 C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C3'(H3'), C4'(H4'),
 C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16'), C22'(H22'), C23'(H23'),
 C25'(H25'), C26'(H26'), C1(H1), C13(H13), C14(H14), C16(H16), C23(H23),
 C24(H24), C26(H26), C1(H1), C13(H13), C14(H14), C16(H16), C23(H23), C24(H24),
 C26(H26), C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16'),
 C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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'_10 S 0.5561(5) 0.5945(15) 0.9828(4) 0.071(5) Uiso 0.533(16) 1 d D . P A 1
C2'_10 C 0.6177(15) 0.702(4) 1.0235(9) 0.057(11) Uiso 0.533(16) 1 d D . P A 1
C3'_10 C 0.6284(16) 0.829(4) 0.9994(10) 0.056(11) Uiso 0.533(16) 1 d D . P A 1
H3'_10 H 0.6600 0.9059 1.0147 0.067 Uiso 0.533(16) 1 calc R U P A 1
C4'_10 C 0.5896(16) 0.843(4) 0.9497(11) 0.054(11) Uiso 0.533(16) 1 d D . P A 1
H4'_10 H 0.5932 0.9303 0.9289 0.065 Uiso 0.533(16) 1 calc R U P A 1
C5'_10 C 0.5478(16) 0.728(3) 0.9334(9) 0.051(10) Uiso 0.533(16) 1 d D . P A 1
C11'_10 C 0.6487(14) 0.643(3) 1.0730(8) 0.060(11) Uiso 0.533(16) 1 d D . P A 1
C12'_10 C 0.6279(12) 0.505(3) 1.0926(8) 0.059(9) Uiso 0.533(16) 1 d D . P A 1
H12'_10 H 0.5881 0.4485 1.0742 0.071 Uiso 0.533(16) 1 calc R U P A 1
C13'_10 C 0.6638(13) 0.449(3) 1.1380(8) 0.055(8) Uiso 0.533(16) 1 d D . P A 1
H13'_10 H 0.6491 0.3535 1.1500 0.067 Uiso 0.533(16) 1 calc R U P A 1
C14'_10 C 0.7217(16) 0.529(3) 1.1670(9) 0.072(10) Uiso 0.533(16) 1 d D . P A 1
C15'_10 C 0.7400(15) 0.667(3) 1.1483(9) 0.064(11) Uiso 0.533(16) 1 d D . P A 1
H15'_10 H 0.7781 0.7251 1.1677 0.076 Uiso 0.533(16) 1 calc R U P A 1
C16'_10 C 0.7048(18) 0.724(3) 1.1023(10) 0.083(12) Uiso 0.533(16) 1 d D . P A 1
H16'_10 H 0.7191 0.8196 1.0907 0.099 Uiso 0.533(16) 1 calc R U P A 1
C21'_10 C 0.5083(14) 0.700(3) 0.8836(7) 0.061(11) Uiso 0.533(16) 1 d D . P A 1
C22'_10 C 0.4519(13) 0.587(3) 0.8781(8) 0.057(10) Uiso 0.533(16) 1 d D . P A 1
H22'_10 H 0.4382 0.5302 0.9085 0.068 Uiso 0.533(16) 1 calc R U P A 1
C23'_10 C 0.4154(13) 0.557(3) 0.8294(8) 0.064(9) Uiso 0.533(16) 1 d D . P A 1
H23'_10 H 0.3762 0.4814 0.8268 0.077 Uiso 0.533(16) 1 calc R U P A 1
C24'_10 C 0.4359(16) 0.638(4) 0.7838(8) 0.071(11) Uiso 0.533(16) 1 d D . P A 1
C25'_10 C 0.4899(15) 0.750(3) 0.7893(7) 0.064(11) Uiso 0.533(16) 1 d D . P A 1
H25'_10 H 0.5037 0.8062 0.7588 0.077 Uiso 0.533(16) 1 calc R U P A 1
C26'_10 C 0.5254(14) 0.784(3) 0.8391(9) 0.069(10) Uiso 0.533(16) 1 d D . P A 1
H26'_10 H 0.5611 0.8654 0.8423 0.083 Uiso 0.533(16) 1 calc R U P A 1
C1_11 C 0.7558(13) 0.468(4) 1.2164(11) 0.063(11) Uiso 0.533(16) 1 d D . P A 1
H1_11 H 0.7195 0.4117 1.2371 0.076 Uiso 0.533(16) 1 calc R U P A 1
C2_11 C 0.8310(11) 0.481(4) 1.2371(8) 0.080(11) Uiso 0.533(16) 1 d D . P A 1
C11_11 C 0.8517(10) 0.434(3) 1.2921(6) 0.065(9) Uiso 0.533(16) 1 d D . P A 1
C12_11 C 0.9350(10) 0.468(3) 1.3013(6) 0.069(9) Uiso 0.533(16) 1 d D . P A 1
C13_11 C 0.9694(11) 0.442(3) 1.3511(8) 0.087(11) Uiso 0.533(16) 1 d D . P A 1
H13_11 H 1.0250 0.4634 1.3574 0.105 Uiso 0.533(16) 1 calc R U P A 1
C14_11 C 0.9235(12) 0.387(3) 1.3910(7) 0.067(9) Uiso 0.533(16) 1 d D . P A 1
H14_11 H 0.9480 0.3712 1.4252 0.081 Uiso 0.533(16) 1 calc R U P A 1
C15_11 C 0.8427(12) 0.352(4) 1.3841(6) 0.087(11) Uiso 0.533(16) 1 d D U P A 1
C16_11 C 0.8071(10) 0.372(3) 1.3324(7) 0.056(9) Uiso 0.533(16) 1 d D . P A 1
H16_11 H 0.7526 0.3441 1.3258 0.067 Uiso 0.533(16) 1 calc R U P A 1
C17_11 C 0.7856(17) 0.270(4) 1.4221(7) 0.109(15) Uiso 0.533(16) 1 d D U P A 1
H17A_11 H 0.7289 0.2989 1.4145 0.131 Uiso 0.533(16) 1 calc R U P A 1
H17B_11 H 0.7903 0.1627 1.4163 0.131 Uiso 0.533(16) 1 calc R U P A 1
C18_11 C 0.808(2) 0.307(4) 1.4806(6) 0.137(10) Uiso 0.533(16) 1 d D U P A 1
H18A_11 H 0.7710 0.2543 1.5045 0.205 Uiso 0.533(16) 1 calc R U P A 1
H18B_11 H 0.8635 0.2765 1.4882 0.205 Uiso 0.533(16) 1 calc R U P A 1
H18C_11 H 0.8023 0.4124 1.4863 0.205 Uiso 0.533(16) 1 calc R U P A 1
C21_11 C 0.9074(10) 0.533(3) 1.2128(6) 0.077(10) Uiso 0.533(16) 1 d D . P A 1
C22_11 C 0.9675(10) 0.532(3) 1.2537(6) 0.081(10) Uiso 0.533(16) 1 d D . P A 1
C23_11 C 1.0458(10) 0.580(3) 1.2417(7) 0.070(8) Uiso 0.533(16) 1 d D . P A 1
H23_11 H 1.0867 0.5822 1.2686 0.084 Uiso 0.533(16) 1 calc R U P A 1
C24_11 C 1.0625(11) 0.625(3) 1.1914(8) 0.068(9) Uiso 0.533(16) 1 d D . P A 1
H24_11 H 1.1163 0.6536 1.1835 0.082 Uiso 0.533(16) 1 calc R U P A 1
C25_11 C 1.0050(13) 0.630(3) 1.1511(6) 0.087(10) Uiso 0.533(16) 1 d D U P A 1
C26_11 C 0.9259(12) 0.574(4) 1.1614(7) 0.082(11) Uiso 0.533(16) 1 d D . P A 1
H26_11 H 0.8868 0.5664 1.1334 0.099 Uiso 0.533(16) 1 calc R U P A 1
C27_11 C 1.023(2) 0.691(2) 1.0950(6) 0.111(11) Uiso 0.533(16) 1 d D U P A 1
H27A_11 H 0.9805 0.7631 1.0847 0.133 Uiso 0.533(16) 1 calc R U P A 1
H27B_11 H 1.0756 0.7411 1.0952 0.133 Uiso 0.533(16) 1 calc R U P A 1
C28_11 C 1.023(3) 0.564(3) 1.0541(8) 0.153(11) Uiso 0.533(16) 1 d D U P A 1
H28A_11 H 1.0344 0.6037 1.0184 0.230 Uiso 0.533(16) 1 calc R U P A 1
H28B_11 H 1.0653 0.4937 1.0642 0.230 Uiso 0.533(16) 1 calc R U P A 1
H28C_11 H 0.9704 0.5157 1.0536 0.230 Uiso 0.533(16) 1 calc R U P A 1
C1_12 C 0.4042(15) 0.597(4) 0.7307(13) 0.075(13) Uiso 0.533(16) 1 d D . P A 1
H1_12 H 0.4384 0.6241 0.7022 0.090 Uiso 0.533(16) 1 calc R U P A 1
C2_12 C 0.3356(13) 0.528(4) 0.7148(8) 0.076(11) Uiso 0.533(16) 1 d D . P A 1
C11_12 C 0.2606(11) 0.497(3) 0.7435(7) 0.076(11) Uiso 0.533(16) 1 d D . P A 1
C12_12 C 0.2150(11) 0.397(3) 0.7115(7) 0.071(10) Uiso 0.533(16) 1 d D . P A 1
C13_12 C 0.1406(13) 0.349(3) 0.7303(9) 0.097(13) Uiso 0.533(16) 1 d D . P A 1
H13_12 H 0.1098 0.2797 0.7103 0.116 Uiso 0.533(16) 1 calc R U P A 1
C14_12 C 0.1122(13) 0.401(4) 0.7773(10) 0.095(13) Uiso 0.533(16) 1 d D . P A 1
H14_12 H 0.0609 0.3681 0.7891 0.114 Uiso 0.533(16) 1 calc R U P A 1
C15_12 C 0.1545(13) 0.499(3) 0.8083(8) 0.080(10) Uiso 0.533(16) 1 d D U P A 1
C16_12 C 0.2324(14) 0.546(3) 0.7916(8) 0.080(12) Uiso 0.533(16) 1 d D . P A 1
H16_12 H 0.2640 0.6107 0.8133 0.096 Uiso 0.533(16) 1 calc R U P A 1
C17_12 C 0.121(2) 0.541(2) 0.8634(7) 0.092(9) Uiso 0.533(16) 1 d D U P A 1
H17A_12 H 0.1619 0.5203 0.8916 0.111 Uiso 0.533(16) 1 calc R U P A 1
H17B_12 H 0.0723 0.4808 0.8710 0.111 Uiso 0.533(16) 1 calc R U P A 1
C18_12 C 0.098(3) 0.704(3) 0.8641(14) 0.144(9) Uiso 0.533(16) 1 d D U P A 1
H18A_12 H 0.0771 0.7304 0.8992 0.216 Uiso 0.533(16) 1 calc R U P A 1
H18B_12 H 0.1467 0.7633 0.8570 0.216 Uiso 0.533(16) 1 calc R U P A 1
H18C_12 H 0.0573 0.7239 0.8364 0.216 Uiso 0.533(16) 1 calc R U P A 1
C21_12 C 0.3262(13) 0.464(3) 0.6604(7) 0.085(11) Uiso 0.533(16) 1 d D . P A 1
C22_12 C 0.2551(12) 0.377(3) 0.6604(7) 0.077(10) Uiso 0.533(16) 1 d D . P A 1
C23_12 C 0.2354(13) 0.295(3) 0.6145(8) 0.088(10) Uiso 0.533(16) 1 d D . P A 1
H23_12 H 0.1888 0.2342 0.6138 0.106 Uiso 0.533(16) 1 calc R U P A 1
C24_12 C 0.2836(15) 0.304(3) 0.5711(8) 0.088(10) Uiso 0.533(16) 1 d D . P A 1
H24_12 H 0.2683 0.2513 0.5398 0.106 Uiso 0.533(16) 1 calc R U P A 1
C25_12 C 0.3536(14) 0.385(3) 0.5701(7) 0.088(10) Uiso 0.533(16) 1 d D U P A 1
C26_12 C 0.3749(14) 0.469(3) 0.6161(9) 0.099(12) Uiso 0.533(16) 1 d D . P A 1
H26_12 H 0.4222 0.5284 0.6162 0.119 Uiso 0.533(16) 1 calc R U P A 1
C27_12 C 0.4041(16) 0.399(2) 0.5190(8) 0.099(10) Uiso 0.533(16) 1 d D U P A 1
H27A_12 H 0.3855 0.3251 0.4924 0.119 Uiso 0.533(16) 1 calc R U P A 1
H27B_12 H 0.4617 0.3789 0.5275 0.119 Uiso 0.533(16) 1 calc R U P A 1
C28_12 C 0.395(2) 0.554(3) 0.4954(10) 0.118(11) Uiso 0.533(16) 1 d D U P A 1
H28A_12 H 0.4273 0.5616 0.4629 0.177 Uiso 0.533(16) 1 calc R U P A 1
H28B_12 H 0.3381 0.5724 0.4867 0.177 Uiso 0.533(16) 1 calc R U P A 1
H28C_12 H 0.4141 0.6260 0.5217 0.177 Uiso 0.533(16) 1 calc R U P A 1
S1'_20 S 0.5583(6) 0.5409(17) 0.9805(4) 0.067(5) Uiso 0.467(16) 1 d D . P A 2
C2'_20 C 0.6197(17) 0.646(4) 1.0229(11) 0.065(14) Uiso 0.467(16) 1 d D . P A 2
C3'_20 C 0.630(2) 0.775(5) 0.9997(15) 0.089(18) Uiso 0.467(16) 1 d D . P A 2
H3'_20 H 0.6627 0.8508 1.0149 0.106 Uiso 0.467(16) 1 calc R U P A 2
C4'_20 C 0.588(2) 0.790(5) 0.9501(16) 0.10(2) Uiso 0.467(16) 1 d D . P A 2
H4'_20 H 0.5886 0.8803 0.9310 0.121 Uiso 0.467(16) 1 calc R U P A 2
C5'_20 C 0.549(2) 0.674(4) 0.9313(11) 0.070(15) Uiso 0.467(16) 1 d D . P A 2
C11'_20 C 0.6534(15) 0.586(3) 1.0719(9) 0.055(11) Uiso 0.467(16) 1 d D . P A 2
C12'_20 C 0.6341(15) 0.445(3) 1.0887(10) 0.074(12) Uiso 0.467(16) 1 d D . P A 2
H12'_20 H 0.5975 0.3877 1.0678 0.089 Uiso 0.467(16) 1 calc R U P A 2
C13'_20 C 0.6665(19) 0.386(3) 1.1348(12) 0.098(15) Uiso 0.467(16) 1 d D . P A 2
H13'_20 H 0.6522 0.2890 1.1452 0.118 Uiso 0.467(16) 1 calc R U P A 2
C14'_20 C 0.7208(16) 0.467(3) 1.1667(9) 0.055(11) Uiso 0.467(16) 1 d D . P A 2
C15'_20 C 0.7379(19) 0.608(4) 1.1510(10) 0.067(12) Uiso 0.467(16) 1 d D . P A 2
H15'_20 H 0.7728 0.6664 1.1726 0.081 Uiso 0.467(16) 1 calc R U P A 2
C16'_20 C 0.7055(17) 0.667(3) 1.1041(10) 0.057(11) Uiso 0.467(16) 1 d D . P A 2
H16'_20 H 0.7192 0.7643 1.0941 0.068 Uiso 0.467(16) 1 calc R U P A 2
C21'_20 C 0.5044(17) 0.644(4) 0.8819(9) 0.067(13) Uiso 0.467(16) 1 d D . P A 2
C22'_20 C 0.4499(16) 0.529(4) 0.8769(9) 0.078(14) Uiso 0.467(16) 1 d D . P A 2
H22'_20 H 0.4372 0.4718 0.9074 0.094 Uiso 0.467(16) 1 calc R U P A 2
C23'_20 C 0.4138(15) 0.496(3) 0.8281(10) 0.069(11) Uiso 0.467(16) 1 d D . P A 2
H23'_20 H 0.3769 0.4163 0.8255 0.083 Uiso 0.467(16) 1 calc R U P A 2
C24'_20 C 0.4311(16) 0.578(4) 0.7829(8) 0.060(11) Uiso 0.467(16) 1 d D . P A 2
C25'_20 C 0.485(2) 0.692(4) 0.7875(10) 0.087(15) Uiso 0.467(16) 1 d D . P A 2
H25'_20 H 0.4962 0.7508 0.7571 0.104 Uiso 0.467(16) 1 calc R U P A 2
C26'_20 C 0.5234(16) 0.724(4) 0.8365(10) 0.063(11) Uiso 0.467(16) 1 d D . P A 2
H26'_20 H 0.5626 0.7996 0.8386 0.076 Uiso 0.467(16) 1 calc R U P A 2
C1_21 C 0.7529(15) 0.399(5) 1.2170(13) 0.075(14) Uiso 0.467(16) 1 d D . P A 2
H1_21 H 0.7161 0.3418 1.2370 0.090 Uiso 0.467(16) 1 calc R U P A 2
C2_21 C 0.8283(11) 0.411(4) 1.2369(7) 0.050(10) Uiso 0.467(16) 1 d D . P A 2
C11_21 C 0.8500(11) 0.362(3) 1.2914(6) 0.059(10) Uiso 0.467(16) 1 d D . P A 2
C12_21 C 0.9325(11) 0.400(3) 1.3009(6) 0.072(11) Uiso 0.467(16) 1 d D . P A 2
C13_21 C 0.9655(11) 0.376(3) 1.3520(8) 0.068(11) Uiso 0.467(16) 1 d D . P A 2
H13_21 H 1.0200 0.4016 1.3596 0.082 Uiso 0.467(16) 1 calc R U P A 2
C14_21 C 0.9191(14) 0.315(4) 1.3907(8) 0.077(12) Uiso 0.467(16) 1 d D . P A 2
H14_21 H 0.9432 0.2923 1.4244 0.092 Uiso 0.467(16) 1 calc R U P A 2
C15_21 C 0.8383(13) 0.285(3) 1.3825(7) 0.070(11) Uiso 0.467(16) 1 d D U P A 2
C16_21 C 0.8042(12) 0.300(4) 1.3308(9) 0.081(13) Uiso 0.467(16) 1 d D . P A 2
H16_21 H 0.7506 0.2681 1.3234 0.098 Uiso 0.467(16) 1 calc R U P A 2
C17_21 C 0.7842(18) 0.241(2) 1.4297(10) 0.092(15) Uiso 0.467(16) 1 d D U P A 2
H17A_21 H 0.7393 0.1784 1.4167 0.111 Uiso 0.467(16) 1 calc R U P A 2
H17B_21 H 0.8162 0.1848 1.4563 0.111 Uiso 0.467(16) 1 calc R U P A 2
C18_21 C 0.750(2) 0.380(3) 1.4561(12) 0.137(10) Uiso 0.467(16) 1 d D U P A 2
H18A_21 H 0.7153 0.3518 1.4861 0.205 Uiso 0.467(16) 1 calc R U P A 2
H18B_21 H 0.7943 0.4415 1.4693 0.205 Uiso 0.467(16) 1 calc R U P A 2
H18C_21 H 0.7175 0.4351 1.4298 0.205 Uiso 0.467(16) 1 calc R U P A 2
C21_21 C 0.9035(10) 0.461(3) 1.2119(6) 0.057(9) Uiso 0.467(16) 1 d D . P A 2
C22_21 C 0.9650(11) 0.456(3) 1.2517(6) 0.067(10) Uiso 0.467(16) 1 d D . P A 2
C23_21 C 1.0433(12) 0.499(4) 1.2396(9) 0.096(12) Uiso 0.467(16) 1 d D . P A 2
H23_21 H 1.0848 0.4959 1.2662 0.115 Uiso 0.467(16) 1 calc R U P A 2
C24_21 C 1.0599(14) 0.545(5) 1.1886(11) 0.128(17) Uiso 0.467(16) 1 d D . P A 2
H24_21 H 1.1138 0.5717 1.1803 0.153 Uiso 0.467(16) 1 calc R U P A 2
C25_21 C 1.0016(15) 0.553(4) 1.1492(7) 0.099(12) Uiso 0.467(16) 1 d D U P A 2
C26_21 C 0.9217(14) 0.504(4) 1.1604(8) 0.083(12) Uiso 0.467(16) 1 d D . P A 2
H26_21 H 0.8817 0.5003 1.1328 0.100 Uiso 0.467(16) 1 calc R U P A 2
C27_21 C 1.025(2) 0.614(3) 1.0941(8) 0.099(12) Uiso 0.467(16) 1 d D U P A 2
H27A_21 H 1.0699 0.6854 1.0984 0.119 Uiso 0.467(16) 1 calc R U P A 2
H27B_21 H 0.9783 0.6662 1.0778 0.119 Uiso 0.467(16) 1 calc R U P A 2
C28_21 C 1.051(3) 0.488(4) 1.0574(10) 0.153(11) Uiso 0.467(16) 1 d D U P A 2
H28A_21 H 1.0662 0.5272 1.0224 0.230 Uiso 0.467(16) 1 calc R U P A 2
H28B_21 H 1.0980 0.4375 1.0735 0.230 Uiso 0.467(16) 1 calc R U P A 2
H28C_21 H 1.0065 0.4184 1.0530 0.230 Uiso 0.467(16) 1 calc R U P A 2
C1_22 C 0.3987(16) 0.538(4) 0.7308(15) 0.072(14) Uiso 0.467(16) 1 d D . P A 2
H1_22 H 0.4327 0.5617 0.7016 0.086 Uiso 0.467(16) 1 calc R U P A 2
C2_22 C 0.3282(14) 0.472(4) 0.7168(10) 0.079(14) Uiso 0.467(16) 1 d D . P A 2
C11_22 C 0.2547(12) 0.442(3) 0.7475(8) 0.066(11) Uiso 0.467(16) 1 d D . P A 2
C12_22 C 0.2061(14) 0.345(3) 0.7157(8) 0.101(15) Uiso 0.467(16) 1 d D . P A 2
C13_22 C 0.1324(15) 0.298(4) 0.7345(11) 0.098(15) Uiso 0.467(16) 1 d D . P A 2
H13_22 H 0.0999 0.2327 0.7138 0.117 Uiso 0.467(16) 1 calc R U P A 2
C14_22 C 0.1067(16) 0.345(4) 0.7829(12) 0.112(18) Uiso 0.467(16) 1 d D . P A 2
H14_22 H 0.0552 0.3137 0.7950 0.134 Uiso 0.467(16) 1 calc R U P A 2
C15_22 C 0.1518(18) 0.436(4) 0.8150(9) 0.114(15) Uiso 0.467(16) 1 d D U P A 2
C16_22 C 0.2271(17) 0.492(4) 0.7953(10) 0.092(15) Uiso 0.467(16) 1 d D . P A 2
H16_22 H 0.2571 0.5623 0.8152 0.110 Uiso 0.467(16) 1 calc R U P A 2
C17_22 C 0.125(3) 0.484(3) 0.8712(9) 0.160(18) Uiso 0.467(16) 1 d D U P A 2
H17A_22 H 0.0757 0.4287 0.8812 0.192 Uiso 0.467(16) 1 calc R U P A 2
H17B_22 H 0.1680 0.4609 0.8977 0.192 Uiso 0.467(16) 1 calc R U P A 2
C18_22 C 0.107(4) 0.649(3) 0.8716(17) 0.144(9) Uiso 0.467(16) 1 d D U P A 2
H18A_22 H 0.0899 0.6789 0.9074 0.216 Uiso 0.467(16) 1 calc R U P A 2
H18B_22 H 0.1560 0.7033 0.8620 0.216 Uiso 0.467(16) 1 calc R U P A 2
H18C_22 H 0.0639 0.6712 0.8456 0.216 Uiso 0.467(16) 1 calc R U P A 2
C21_22 C 0.3152(14) 0.409(3) 0.6629(8) 0.074(11) Uiso 0.467(16) 1 d D . P A 2
C22_22 C 0.2436(14) 0.320(3) 0.6658(7) 0.089(13) Uiso 0.467(16) 1 d D . P A 2
C23_22 C 0.2217(15) 0.234(3) 0.6225(10) 0.095(12) Uiso 0.467(16) 1 d D . P A 2
H23_22 H 0.1748 0.1739 0.6240 0.114 Uiso 0.467(16) 1 calc R U P A 2
C24_22 C 0.2673(17) 0.236(4) 0.5779(9) 0.101(13) Uiso 0.467(16) 1 d D . P A 2
H24_22 H 0.2518 0.1751 0.5486 0.121 Uiso 0.467(16) 1 calc R U P A 2
C25_22 C 0.3355(17) 0.322(3) 0.5734(8) 0.109(13) Uiso 0.467(16) 1 d D U P A 2
C26_22 C 0.3619(14) 0.406(3) 0.6186(9) 0.069(10) Uiso 0.467(16) 1 d D . P A 2
H26_22 H 0.4112 0.4594 0.6177 0.083 Uiso 0.467(16) 1 calc R U P A 2
C27_22 C 0.389(2) 0.323(3) 0.5235(10) 0.122(13) Uiso 0.467(16) 1 d D U P A 2
H27A_22 H 0.3708 0.2455 0.4982 0.146 Uiso 0.467(16) 1 calc R U P A 2
H27B_22 H 0.4459 0.3013 0.5340 0.146 Uiso 0.467(16) 1 calc R U P A 2
C28_22 C 0.384(2) 0.473(3) 0.4960(12) 0.124(14) Uiso 0.467(16) 1 d D U P A 2
H28A_22 H 0.4187 0.4734 0.4643 0.186 Uiso 0.467(16) 1 calc R U P A 2
H28B_22 H 0.3283 0.4937 0.4853 0.186 Uiso 0.467(16) 1 calc R U P A 2
H28C_22 H 0.4032 0.5494 0.5209 0.186 Uiso 0.467(16) 1 calc R U P A 2
S1'_30 S 0.1167(5) 0.4616(15) 0.4866(3) 0.064(3) Uiso 0.499(12) 1 d D . P B 1
C2'_30 C 0.1441(15) 0.334(3) 0.4393(9) 0.057(9) Uiso 0.499(12) 1 d D . P B 1
C3'_30 C 0.1147(18) 0.205(4) 0.4544(12) 0.079(12) Uiso 0.499(12) 1 d D . P B 1
H3'_30 H 0.1222 0.1187 0.4340 0.095 Uiso 0.499(12) 1 calc R U P B 1
C4'_30 C 0.0715(18) 0.206(4) 0.5027(11) 0.070(10) Uiso 0.499(12) 1 d D . P B 1
H4'_30 H 0.0477 0.1204 0.5173 0.084 Uiso 0.499(12) 1 calc R U P B 1
C5'_30 C 0.0667(14) 0.334(3) 0.5259(9) 0.048(8) Uiso 0.499(12) 1 d D . P B 1
C11'_30 C 0.1823(17) 0.378(3) 0.3886(9) 0.079(11) Uiso 0.499(12) 1 d D . P B 1
C12'_30 C 0.2209(15) 0.512(3) 0.3821(9) 0.084(11) Uiso 0.499(12) 1 d D . P B 1
H12'_30 H 0.2271 0.5754 0.4119 0.101 Uiso 0.499(12) 1 calc R U P B 1
C13'_30 C 0.2505(16) 0.553(3) 0.3326(10) 0.096(12) Uiso 0.499(12) 1 d D . P B 1
H13'_30 H 0.2771 0.6449 0.3290 0.115 Uiso 0.499(12) 1 calc R U P B 1
C14'_30 C 0.2419(17) 0.463(3) 0.2886(8) 0.066(10) Uiso 0.499(12) 1 d D . P B 1
C15'_30 C 0.201(2) 0.332(4) 0.2947(9) 0.095(14) Uiso 0.499(12) 1 d D . P B 1
H15'_30 H 0.1943 0.2691 0.2646 0.113 Uiso 0.499(12) 1 calc R U P B 1
C16'_30 C 0.1705(17) 0.290(3) 0.3439(9) 0.074(11) Uiso 0.499(12) 1 d D . P B 1
H16'_30 H 0.1413 0.2006 0.3469 0.089 Uiso 0.499(12) 1 calc R U P B 1
C21'_30 C 0.0272(13) 0.375(3) 0.5762(8) 0.058(9) Uiso 0.499(12) 1 d D . P B 1
C22'_30 C 0.0514(12) 0.498(3) 0.6047(8) 0.065(9) Uiso 0.499(12) 1 d D . P B 1
H22'_30 H 0.0937 0.5579 0.5914 0.078 Uiso 0.499(12) 1 calc R U P B 1
C23'_30 C 0.0148(13) 0.535(3) 0.6524(8) 0.069(9) Uiso 0.499(12) 1 d D . P B 1
H23'_30 H 0.0321 0.6205 0.6710 0.082 Uiso 0.499(12) 1 calc R U P B 1
C24'_30 C -0.0470(13) 0.449(3) 0.6739(8) 0.058(9) Uiso 0.499(12) 1 d D . P B 1
C25'_30 C -0.0719(14) 0.330(3) 0.6447(8) 0.062(9) Uiso 0.499(12) 1 d D . P B 1
H25'_30 H -0.1159 0.2733 0.6572 0.074 Uiso 0.499(12) 1 calc R U P B 1
C26'_30 C -0.0345(14) 0.289(3) 0.5971(8) 0.057(9) Uiso 0.499(12) 1 d D . P B 1
H26'_30 H -0.0513 0.2030 0.5789 0.069 Uiso 0.499(12) 1 calc R U P B 1
C1_31 C 0.2611(17) 0.507(4) 0.2338(14) 0.085(14) Uiso 0.499(12) 1 d D . P B 1
H1_31 H 0.2197 0.4898 0.2078 0.102 Uiso 0.499(12) 1 calc R U P B 1
C2_31 C 0.3299(13) 0.568(4) 0.2151(9) 0.076(11) Uiso 0.499(12) 1 d D . P B 1
C11_31 C 0.4089(11) 0.592(3) 0.2410(7) 0.081(10) Uiso 0.499(12) 1 d D . P B 1
C12_31 C 0.4611(12) 0.652(3) 0.2012(7) 0.086(10) Uiso 0.499(12) 1 d D . P B 1
C13_31 C 0.5421(13) 0.678(3) 0.2146(9) 0.107(12) Uiso 0.499(12) 1 d D . P B 1
H13_31 H 0.5780 0.7146 0.1885 0.128 Uiso 0.499(12) 1 calc R U P B 1
C14_31 C 0.5694(11) 0.649(3) 0.2651(9) 0.070(9) Uiso 0.499(12) 1 d D . P B 1
H14_31 H 0.6238 0.6733 0.2742 0.084 Uiso 0.499(12) 1 calc R U P B 1
C15_31 C 0.5203(13) 0.587(3) 0.3038(7) 0.089(10) Uiso 0.499(12) 1 d D U P B 1
C16_31 C 0.4382(13) 0.560(3) 0.2911(8) 0.074(9) Uiso 0.499(12) 1 d D . P B 1
H16_31 H 0.4034 0.5191 0.3172 0.089 Uiso 0.499(12) 1 calc R U P B 1
C17_31 C 0.5512(18) 0.560(2) 0.3613(7) 0.085(9) Uiso 0.499(12) 1 d D U P B 1
H17A_31 H 0.5169 0.6144 0.3868 0.102 Uiso 0.499(12) 1 calc R U P B 1
H17B_31 H 0.6073 0.5971 0.3651 0.102 Uiso 0.499(12) 1 calc R U P B 1
C18_31 C 0.549(2) 0.395(2) 0.3742(10) 0.094(10) Uiso 0.499(12) 1 d D U P B 1
H18A_31 H 0.5686 0.3791 0.4108 0.141 Uiso 0.499(12) 1 calc R U P B 1
H18B_31 H 0.4932 0.3595 0.3708 0.141 Uiso 0.499(12) 1 calc R U P B 1
H18C_31 H 0.5834 0.3422 0.3491 0.141 Uiso 0.499(12) 1 calc R U P B 1
C21_31 C 0.3367(13) 0.611(4) 0.1586(8) 0.089(12) Uiso 0.499(12) 1 d D . P B 1
C22_31 C 0.4169(13) 0.667(3) 0.1519(7) 0.090(12) Uiso 0.499(12) 1 d D . P B 1
C23_31 C 0.4391(14) 0.718(4) 0.1020(10) 0.087(11) Uiso 0.501(12) 1 d D . P B 1
H23_31 H 0.4919 0.7564 0.0969 0.104 Uiso 0.501(12) 1 calc R U P B 1
C24_31 C 0.3854(17) 0.715(4) 0.0601(9) 0.097(13) Uiso 0.501(12) 1 d D . P B 1
H24_31 H 0.4014 0.7512 0.0262 0.116 Uiso 0.501(12) 1 calc R U P B 1
C25_31 C 0.3078(14) 0.659(4) 0.0659(8) 0.091(11) Uiso 0.501(12) 1 d D U P B 1
C26_31 C 0.2835(15) 0.605(5) 0.1160(11) 0.109(17) Uiso 0.501(12) 1 d D . P B 1
H26_31 H 0.2308 0.5656 0.1203 0.131 Uiso 0.501(12) 1 calc R U P B 1
C27_31 C 0.2497(17) 0.648(3) 0.0174(10) 0.117(7) Uiso 0.501(12) 1 d D U P B 1
H27A_31 H 0.2067 0.5755 0.0249 0.141 Uiso 0.501(12) 1 calc R U P B 1
H27B_31 H 0.2797 0.6139 -0.0143 0.141 Uiso 0.501(12) 1 calc R U P B 1
C28_31 C 0.212(2) 0.799(3) 0.0059(12) 0.139(10) Uiso 0.501(12) 1 d D U P B 1
H28A_31 H 0.1747 0.7911 -0.0250 0.209 Uiso 0.501(12) 1 calc R U P B 1
H28B_31 H 0.1814 0.8314 0.0372 0.209 Uiso 0.501(12) 1 calc R U P B 1
H28C_31 H 0.2543 0.8698 -0.0019 0.209 Uiso 0.501(12) 1 calc R U P B 1
C1_32 C -0.0812(14) 0.491(4) 0.7264(12) 0.067(11) Uiso 0.499(12) 1 d D . P B 1
H1_32 H -0.0434 0.5313 0.7513 0.080 Uiso 0.499(12) 1 calc R U P B 1
C2_32 C -0.1584(11) 0.481(4) 0.7442(8) 0.067(11) Uiso 0.499(12) 1 d D . P B 1
C11_32 C -0.1771(11) 0.524(4) 0.8003(7) 0.087(12) Uiso 0.499(12) 1 d D . P B 1
C12_32 C -0.2622(11) 0.510(3) 0.8068(6) 0.069(10) Uiso 0.499(12) 1 d D . P B 1
C13_32 C -0.2954(11) 0.539(4) 0.8568(8) 0.080(12) Uiso 0.499(12) 1 d D . P B 1
H13_32 H -0.3519 0.5288 0.8622 0.096 Uiso 0.499(12) 1 calc R U P B 1
C14_32 C -0.2458(14) 0.583(4) 0.8980(7) 0.079(11) Uiso 0.499(12) 1 d D . P B 1
H14_32 H -0.2691 0.6062 0.9316 0.095 Uiso 0.499(12) 1 calc R U P B 1
C15_32 C -0.1636(13) 0.596(4) 0.8925(7) 0.097(12) Uiso 0.499(12) 1 d D U P B 1
C16_32 C -0.1282(11) 0.566(4) 0.8423(8) 0.072(9) Uiso 0.499(12) 1 d D . P B 1
H16_32 H -0.0715 0.5752 0.8378 0.087 Uiso 0.499(12) 1 calc R U P B 1
C17_32 C -0.1045(12) 0.654(4) 0.9355(9) 0.094(10) Uiso 0.499(12) 1 d D U P B 1
H17A_32 H -0.0628 0.7162 0.9185 0.113 Uiso 0.499(12) 1 calc R U P B 1
H17B_32 H -0.0770 0.5713 0.9535 0.113 Uiso 0.499(12) 1 calc R U P B 1
C18_32 C -0.151(2) 0.746(5) 0.9769(11) 0.195(14) Uiso 0.499(12) 1 d D U P B 1
H18A_32 H -0.1130 0.7825 1.0042 0.293 Uiso 0.499(12) 1 calc R U P B 1
H18B_32 H -0.1776 0.8284 0.9590 0.293 Uiso 0.499(12) 1 calc R U P B 1
H18C_32 H -0.1918 0.6839 0.9939 0.293 Uiso 0.499(12) 1 calc R U P B 1
C21_32 C -0.2379(11) 0.456(4) 0.7173(6) 0.071(11) Uiso 0.499(12) 1 d D . P B 1
C22_32 C -0.2985(11) 0.467(3) 0.7569(6) 0.066(11) Uiso 0.499(12) 1 d D . P B 1
C23_32 C -0.3793(12) 0.456(4) 0.7423(9) 0.086(14) Uiso 0.499(12) 1 d D . P B 1
H23_32 H -0.4201 0.4645 0.7685 0.103 Uiso 0.499(12) 1 calc R U P B 1
C24_32 C -0.4000(12) 0.431(4) 0.6898(9) 0.088(14) Uiso 0.499(12) 1 d D . P B 1
H24_32 H -0.4554 0.4193 0.6802 0.105 Uiso 0.499(12) 1 calc R U P B 1
C25_32 C -0.3427(14) 0.423(4) 0.6507(6) 0.094(12) Uiso 0.499(12) 1 d D U P B 1
C26_32 C -0.2594(13) 0.431(4) 0.6645(7) 0.066(10) Uiso 0.499(12) 1 d D . P B 1
H26_32 H -0.2193 0.4191 0.6379 0.080 Uiso 0.499(12) 1 calc R U P B 1
C27_32 C -0.365(2) 0.404(2) 0.5910(6) 0.095(10) Uiso 0.499(12) 1 d D U P B 1
H27A_32 H -0.4169 0.3517 0.5874 0.114 Uiso 0.499(12) 1 calc R U P B 1
H27B_32 H -0.3226 0.3453 0.5732 0.114 Uiso 0.499(12) 1 calc R U P B 1
C28_32 C -0.371(2) 0.556(3) 0.5642(10) 0.119(13) Uiso 0.499(12) 1 d D U P B 1
H28A_32 H -0.3854 0.5434 0.5262 0.178 Uiso 0.499(12) 1 calc R U P B 1
H28B_32 H -0.4135 0.6134 0.5817 0.178 Uiso 0.499(12) 1 calc R U P B 1
H28C_32 H -0.3194 0.6070 0.5675 0.178 Uiso 0.499(12) 1 calc R U P B 1
S1'_40 S 0.1147(5) 0.3902(16) 0.4902(3) 0.074(4) Uiso 0.501(12) 1 d D . P B 2
C2'_40 C 0.1401(17) 0.263(3) 0.4422(10) 0.066(10) Uiso 0.501(12) 1 d D . P B 2
C3'_40 C 0.1125(14) 0.132(3) 0.4557(9) 0.047(9) Uiso 0.501(12) 1 d D . P B 2
H3'_40 H 0.1206 0.0469 0.4347 0.057 Uiso 0.501(12) 1 calc R U P B 2
C4'_40 C 0.0699(16) 0.132(4) 0.5043(10) 0.060(10) Uiso 0.501(12) 1 d D . P B 2
H4'_40 H 0.0467 0.0456 0.5187 0.072 Uiso 0.501(12) 1 calc R U P B 2
C5'_40 C 0.0645(16) 0.260(3) 0.5282(10) 0.067(10) Uiso 0.501(12) 1 d D . P B 2
C11'_40 C 0.1825(14) 0.311(3) 0.3928(7) 0.054(9) Uiso 0.501(12) 1 d D . P B 2
C12'_40 C 0.2233(14) 0.443(3) 0.3875(9) 0.083(11) Uiso 0.501(12) 1 d D . P B 2
H12'_40 H 0.2296 0.5055 0.4178 0.100 Uiso 0.501(12) 1 calc R U P B 2
C13'_40 C 0.2550(14) 0.487(3) 0.3387(9) 0.066(9) Uiso 0.501(12) 1 d D . P B 2
H13'_40 H 0.2823 0.5777 0.3360 0.079 Uiso 0.501(12) 1 calc R U P B 2
C14'_40 C 0.2470(18) 0.398(4) 0.2941(8) 0.078(11) Uiso 0.501(12) 1 d D . P B 2
C15'_40 C 0.2048(16) 0.269(3) 0.2988(8) 0.068(11) Uiso 0.501(12) 1 d D . P B 2
H15'_40 H 0.1960 0.2094 0.2679 0.082 Uiso 0.501(12) 1 calc R U P B 2
C16'_40 C 0.1747(16) 0.223(3) 0.3478(9) 0.079(11) Uiso 0.501(12) 1 d D . P B 2
H16'_40 H 0.1487 0.1300 0.3505 0.094 Uiso 0.501(12) 1 calc R U P B 2
C21'_40 C 0.0226(14) 0.304(3) 0.5767(8) 0.063(9) Uiso 0.501(12) 1 d D . P B 2
C22'_40 C 0.0462(12) 0.427(3) 0.6059(8) 0.068(9) Uiso 0.501(12) 1 d D . P B 2
H22'_40 H 0.0885 0.4872 0.5928 0.082 Uiso 0.501(12) 1 calc R U P B 2
C23'_40 C 0.0095(14) 0.464(3) 0.6534(8) 0.071(10) Uiso 0.501(12) 1 d D . P B 2
H23'_40 H 0.0278 0.5470 0.6729 0.085 Uiso 0.501(12) 1 calc R U P B 2
C24'_40 C -0.0545(16) 0.379(4) 0.6732(9) 0.073(10) Uiso 0.501(12) 1 d D . P B 2
C25'_40 C -0.0764(14) 0.256(3) 0.6449(9) 0.072(10) Uiso 0.501(12) 1 d D . P B 2
H25'_40 H -0.1189 0.1961 0.6577 0.086 Uiso 0.501(12) 1 calc R U P B 2
C26'_40 C -0.0375(15) 0.217(3) 0.5976(9) 0.073(10) Uiso 0.501(12) 1 d D . P B 2
H26'_40 H -0.0528 0.1293 0.5796 0.087 Uiso 0.501(12) 1 calc R U P B 2
C1_41 C 0.2711(16) 0.446(4) 0.2399(13) 0.078(13) Uiso 0.501(12) 1 d D . P B 2
H1_41 H 0.2341 0.4247 0.2116 0.094 Uiso 0.501(12) 1 calc R U P B 2
C2_41 C 0.3402(13) 0.518(4) 0.2258(9) 0.087(13) Uiso 0.501(12) 1 d D . P B 2
C11_41 C 0.4184(12) 0.539(3) 0.2538(8) 0.092(12) Uiso 0.501(12) 1 d D . P B 2
C12_41 C 0.4726(11) 0.603(3) 0.2165(7) 0.095(11) Uiso 0.501(12) 1 d D . P B 2
C13_41 C 0.5523(13) 0.630(3) 0.2328(9) 0.086(10) Uiso 0.501(12) 1 d D . P B 2
H13_41 H 0.5892 0.6737 0.2087 0.103 Uiso 0.501(12) 1 calc R U P B 2
C14_41 C 0.5768(12) 0.593(4) 0.2834(9) 0.094(11) Uiso 0.501(12) 1 d D . P B 2
H14_41 H 0.6313 0.6122 0.2937 0.112 Uiso 0.501(12) 1 calc R U P B 2
C15_41 C 0.5258(14) 0.530(3) 0.3201(7) 0.083(9) Uiso 0.501(12) 1 d D U P B 2
C16_41 C 0.4442(14) 0.502(4) 0.3047(8) 0.093(12) Uiso 0.501(12) 1 d D . P B 2
H16_41 H 0.4079 0.4592 0.3293 0.112 Uiso 0.501(12) 1 calc R U P B 2
C17_41 C 0.555(2) 0.494(2) 0.3772(7) 0.082(9) Uiso 0.501(12) 1 d D U P B 2
H17A_41 H 0.5216 0.5466 0.4035 0.099 Uiso 0.501(12) 1 calc R U P B 2
H17B_41 H 0.6120 0.5260 0.3820 0.099 Uiso 0.501(12) 1 calc R U P B 2
C18_41 C 0.549(2) 0.327(2) 0.3870(11) 0.110(12) Uiso 0.501(12) 1 d D U P B 2
H18A_41 H 0.5679 0.3048 0.4234 0.165 Uiso 0.501(12) 1 calc R U P B 2
H18B_41 H 0.4927 0.2960 0.3826 0.165 Uiso 0.501(12) 1 calc R U P B 2
H18C_41 H 0.5829 0.2754 0.3612 0.165 Uiso 0.501(12) 1 calc R U P B 2
C21_41 C 0.3487(13) 0.577(4) 0.1710(8) 0.088(12) Uiso 0.501(12) 1 d D . P B 2
C22_41 C 0.4295(12) 0.632(3) 0.1672(7) 0.084(11) Uiso 0.501(12) 1 d D . P B 2
C23_41 C 0.4534(15) 0.698(4) 0.1198(11) 0.116(15) Uiso 0.499(12) 1 d D . P B 2
H23_41 H 0.5068 0.7351 0.1167 0.139 Uiso 0.499(12) 1 calc R U P B 2
C24_41 C 0.4005(18) 0.709(5) 0.0775(10) 0.101(13) Uiso 0.499(12) 1 d D . P B 2
H24_41 H 0.4187 0.7495 0.0448 0.122 Uiso 0.499(12) 1 calc R U P B 2
C25_41 C 0.3210(15) 0.662(5) 0.0810(9) 0.123(14) Uiso 0.499(12) 1 d D U P B 2
C26_41 C 0.2958(15) 0.590(5) 0.1284(11) 0.099(15) Uiso 0.499(12) 1 d D . P B 2
H26_41 H 0.2428 0.5501 0.1306 0.119 Uiso 0.499(12) 1 calc R U P B 2
C27_41 C 0.2526(12) 0.672(4) 0.0388(9) 0.117(7) Uiso 0.499(12) 1 d D U P B 2
H27A_41 H 0.2289 0.5732 0.0329 0.141 Uiso 0.499(12) 1 calc R U P B 2
H27B_41 H 0.2094 0.7373 0.0518 0.141 Uiso 0.499(12) 1 calc R U P B 2
C28_41 C 0.286(2) 0.731(4) -0.0141(8) 0.139(10) Uiso 0.499(12) 1 d D U P B 2
H28A_41 H 0.2425 0.7369 -0.0408 0.209 Uiso 0.499(12) 1 calc R U P B 2
H28B_41 H 0.3091 0.8288 -0.0082 0.209 Uiso 0.499(12) 1 calc R U P B 2
H28C_41 H 0.3285 0.6650 -0.0270 0.209 Uiso 0.499(12) 1 calc R U P B 2
C1_42 C -0.0865(14) 0.423(4) 0.7251(12) 0.072(12) Uiso 0.501(12) 1 d D . P B 2
H1_42 H -0.0480 0.4618 0.7498 0.087 Uiso 0.501(12) 1 calc R U P B 2
C2_42 C -0.1637(11) 0.416(4) 0.7426(8) 0.078(13) Uiso 0.501(12) 1 d D . P B 2
C11_42 C -0.1829(10) 0.454(3) 0.7988(6) 0.063(9) Uiso 0.501(12) 1 d D . P B 2
C12_42 C -0.2685(11) 0.451(3) 0.8034(6) 0.078(11) Uiso 0.501(12) 1 d D . P B 2
C13_42 C -0.3032(11) 0.481(4) 0.8524(8) 0.082(12) Uiso 0.501(12) 1 d D . P B 2
H13_42 H -0.3603 0.4805 0.8560 0.098 Uiso 0.501(12) 1 calc R U P B 2
C14_42 C -0.2548(13) 0.512(4) 0.8954(7) 0.078(11) Uiso 0.501(12) 1 d D . P B 2
H14_42 H -0.2795 0.5269 0.9291 0.093 Uiso 0.501(12) 1 calc R U P B 2
C15_42 C -0.1715(12) 0.523(4) 0.8924(7) 0.078(10) Uiso 0.501(12) 1 d D U P B 2
C16_42 C -0.1348(11) 0.486(4) 0.8428(8) 0.075(10) Uiso 0.501(12) 1 d D . P B 2
H16_42 H -0.0776 0.4840 0.8401 0.090 Uiso 0.501(12) 1 calc R U P B 2
C17_42 C -0.1133(11) 0.561(4) 0.9390(8) 0.084(9) Uiso 0.501(12) 1 d D U P B 2
H17A_42 H -0.0878 0.4704 0.9529 0.101 Uiso 0.501(12) 1 calc R U P B 2
H17B_42 H -0.0700 0.6267 0.9260 0.101 Uiso 0.501(12) 1 calc R U P B 2
C18_42 C -0.160(2) 0.637(5) 0.9841(10) 0.195(14) Uiso 0.501(12) 1 d D U P B 2
H18A_42 H -0.1226 0.6613 1.0135 0.293 Uiso 0.501(12) 1 calc R U P B 2
H18B_42 H -0.1847 0.7277 0.9703 0.293 Uiso 0.501(12) 1 calc R U P B 2
H18C_42 H -0.2024 0.5718 0.9971 0.293 Uiso 0.501(12) 1 calc R U P B 2
C21_42 C -0.2421(11) 0.392(4) 0.7143(7) 0.083(13) Uiso 0.501(12) 1 d D . P B 2
C22_42 C -0.3039(11) 0.412(3) 0.7525(7) 0.080(12) Uiso 0.501(12) 1 d D . P B 2
C23_42 C -0.3841(12) 0.403(4) 0.7365(9) 0.082(14) Uiso 0.501(12) 1 d D . P B 2
H23_42 H -0.4257 0.4154 0.7620 0.099 Uiso 0.501(12) 1 calc R U P B 2
C24_42 C -0.4035(12) 0.376(4) 0.6842(10) 0.089(15) Uiso 0.501(12) 1 d D . P B 2
H24_42 H -0.4588 0.3683 0.6739 0.107 Uiso 0.501(12) 1 calc R U P B 2
C25_42 C -0.3448(15) 0.360(3) 0.6461(6) 0.082(11) Uiso 0.501(12) 1 d D U P B 2
C26_42 C -0.2618(14) 0.364(4) 0.6614(8) 0.095(14) Uiso 0.501(12) 1 d D . P B 2
H26_42 H -0.2207 0.3483 0.6358 0.114 Uiso 0.501(12) 1 calc R U P B 2
C27_42 C -0.370(2) 0.333(2) 0.5875(7) 0.094(10) Uiso 0.501(12) 1 d D U P B 2
H27A_42 H -0.4250 0.2900 0.5860 0.112 Uiso 0.501(12) 1 calc R U P B 2
H27B_42 H -0.3322 0.2638 0.5707 0.112 Uiso 0.501(12) 1 calc R U P B 2
C28_42 C -0.370(2) 0.480(3) 0.5566(8) 0.087(10) Uiso 0.501(12) 1 d D U P B 2
H28A_42 H -0.3861 0.4621 0.5193 0.131 Uiso 0.501(12) 1 calc R U P B 2
H28B_42 H -0.4079 0.5479 0.5731 0.131 Uiso 0.501(12) 1 calc R U P B 2
H28C_42 H -0.3153 0.5218 0.5578 0.131 Uiso 0.501(12) 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'_10 C2'_10 1.74(2) . ?
S1'_10 C5'_10 1.74(2) . ?
C2'_10 C3'_10 1.32(3) . ?
C2'_10 C11'_10 1.44(3) . ?
C3'_10 H3'_10 0.9500 . ?
C3'_10 C4'_10 1.40(2) . ?
C4'_10 H4'_10 0.9500 . ?
C4'_10 C5'_10 1.32(3) . ?
C5'_10 C21'_10 1.42(3) . ?
C11'_10 C12'_10 1.40(2) . ?
C11'_10 C16'_10 1.39(2) . ?
C12'_10 H12'_10 0.9500 . ?
C12'_10 C13'_10 1.374(17) . ?
C13'_10 H13'_10 0.9500 . ?
C13'_10 C14'_10 1.40(2) . ?
C14'_10 C15'_10 1.38(2) . ?
C14'_10 C1_11 1.46(3) . ?
C15'_10 H15'_10 0.9500 . ?
C15'_10 C16'_10 1.384(18) . ?
C16'_10 H16'_10 0.9500 . ?
C21'_10 C22'_10 1.39(2) . ?
C21'_10 C26'_10 1.385(19) . ?
C22'_10 H22'_10 0.9500 . ?
C22'_10 C23'_10 1.379(17) . ?
C23'_10 H23'_10 0.9500 . ?
C23'_10 C24'_10 1.401(19) . ?
C24'_10 C25'_10 1.36(2) . ?
C24'_10 C1_12 1.47(3) . ?
C25'_10 H25'_10 0.9500 . ?
C25'_10 C26'_10 1.405(18) . ?
C26'_10 H26'_10 0.9500 . ?
C1_11 H1_11 0.9500 . ?
C1_11 C2_11 1.346(19) . ?
C2_11 C11_11 1.477(17) . ?
C2_11 C21_11 1.486(18) . ?
C11_11 C12_11 1.429(16) . ?
C11_11 C16_11 1.373(17) . ?
C12_11 C13_11 1.381(16) . ?
C12_11 C22_11 1.435(18) . ?
C13_11 H13_11 0.9500 . ?
C13_11 C14_11 1.360(18) . ?
C14_11 H14_11 0.9500 . ?
C14_11 C15_11 1.383(17) . ?
C15_11 C16_11 1.428(16) . ?
C15_11 C17_11 1.5400(17) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17A_11 0.9900 . ?
C17_11 H17B_11 0.9900 . ?
C17_11 C18_11 1.5398(16) . ?
C18_11 H18A_11 0.9800 . ?
C18_11 H18B_11 0.9800 . ?
C18_11 H18C_11 0.9800 . ?
C21_11 C22_11 1.417(16) . ?
C21_11 C26_11 1.378(17) . ?
C22_11 C23_11 1.404(17) . ?
C23_11 H23_11 0.9500 . ?
C23_11 C24_11 1.352(17) . ?
C24_11 H24_11 0.9500 . ?
C24_11 C25_11 1.377(17) . ?
C25_11 C26_11 1.429(18) . ?
C25_11 C27_11 1.5401(16) . ?
C26_11 H26_11 0.9500 . ?
C27_11 H27A_11 0.9900 . ?
C27_11 H27B_11 0.9900 . ?
C27_11 C28_11 1.5399(16) . ?
C28_11 H28A_11 0.9800 . ?
C28_11 H28B_11 0.9800 . ?
C28_11 H28C_11 0.9800 . ?
C1_12 H1_12 0.9500 . ?
C1_12 C2_12 1.35(2) . ?
C2_12 C11_12 1.468(18) . ?
C2_12 C21_12 1.486(18) . ?
C11_12 C12_12 1.426(17) . ?
C11_12 C16_12 1.370(17) . ?
C12_12 C13_12 1.392(18) . ?
C12_12 C22_12 1.457(17) . ?
C13_12 H13_12 0.9500 . ?
C13_12 C14_12 1.355(17) . ?
C14_12 H14_12 0.9500 . ?
C14_12 C15_12 1.370(18) . ?
C15_12 C16_12 1.428(18) . ?
C15_12 C17_12 1.5398(16) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17A_12 0.9900 . ?
C17_12 H17B_12 0.9900 . ?
C17_12 C18_12 1.5398(16) . ?
C18_12 H18A_12 0.9800 . ?
C18_12 H18B_12 0.9800 . ?
C18_12 H18C_12 0.9800 . ?
C21_12 C22_12 1.419(17) . ?
C21_12 C26_12 1.379(17) . ?
C22_12 C23_12 1.407(17) . ?
C23_12 H23_12 0.9500 . ?
C23_12 C24_12 1.356(18) . ?
C24_12 H24_12 0.9500 . ?
C24_12 C25_12 1.374(19) . ?
C25_12 C26_12 1.422(18) . ?
C25_12 C27_12 1.5399(16) . ?
C26_12 H26_12 0.9500 . ?
C27_12 H27A_12 0.9900 . ?
C27_12 H27B_12 0.9900 . ?
C27_12 C28_12 1.5399(16) . ?
C28_12 H28A_12 0.9800 . ?
C28_12 H28B_12 0.9800 . ?
C28_12 H28C_12 0.9800 . ?
S1'_20 C2'_20 1.74(2) . ?
S1'_20 C5'_20 1.73(2) . ?
C2'_20 C3'_20 1.33(3) . ?
C2'_20 C11'_20 1.45(4) . ?
C3'_20 H3'_20 0.9500 . ?
C3'_20 C4'_20 1.42(2) . ?
C4'_20 H4'_20 0.9500 . ?
C4'_20 C5'_20 1.33(3) . ?
C5'_20 C21'_20 1.46(4) . ?
C11'_20 C12'_20 1.39(2) . ?
C11'_20 C16'_20 1.39(2) . ?
C12'_20 H12'_20 0.9500 . ?
C12'_20 C13'_20 1.376(18) . ?
C13'_20 H13'_20 0.9500 . ?
C13'_20 C14'_20 1.41(2) . ?
C14'_20 C15'_20 1.37(2) . ?
C14'_20 C1_21 1.49(4) . ?
C15'_20 H15'_20 0.9500 . ?
C15'_20 C16'_20 1.390(19) . ?
C16'_20 H16'_20 0.9500 . ?
C21'_20 C22'_20 1.39(2) . ?
C21'_20 C26'_20 1.39(2) . ?
C22'_20 H22'_20 0.9500 . ?
C22'_20 C23'_20 1.384(18) . ?
C23'_20 H23'_20 0.9500 . ?
C23'_20 C24'_20 1.39(2) . ?
C24'_20 C25'_20 1.37(2) . ?
C24'_20 C1_22 1.45(4) . ?
C25'_20 H25'_20 0.9500 . ?
C25'_20 C26'_20 1.403(19) . ?
C26'_20 H26'_20 0.9500 . ?
C1_21 H1_21 0.9500 . ?
C1_21 C2_21 1.34(2) . ?
C2_21 C11_21 1.473(17) . ?
C2_21 C21_21 1.471(18) . ?
C11_21 C12_21 1.424(17) . ?
C11_21 C16_21 1.371(18) . ?
C12_21 C13_21 1.400(17) . ?
C12_21 C22_21 1.443(18) . ?
C13_21 H13_21 0.9500 . ?
C13_21 C14_21 1.359(19) . ?
C14_21 H14_21 0.9500 . ?
C14_21 C15_21 1.376(18) . ?
C15_21 C16_21 1.412(17) . ?
C15_21 C17_21 1.5401(16) . ?
C16_21 H16_21 0.9500 . ?
C17_21 H17A_21 0.9900 . ?
C17_21 H17B_21 0.9900 . ?
C17_21 C18_21 1.5401(16) . ?
C18_21 H18A_21 0.9800 . ?
C18_21 H18B_21 0.9800 . ?
C18_21 H18C_21 0.9800 . ?
C21_21 C22_21 1.416(16) . ?
C21_21 C26_21 1.383(17) . ?
C22_21 C23_21 1.387(18) . ?
C23_21 H23_21 0.9500 . ?
C23_21 C24_21 1.372(19) . ?
C24_21 H24_21 0.9500 . ?
C24_21 C25_21 1.372(18) . ?
C25_21 C26_21 1.426(19) . ?
C25_21 C27_21 1.5401(16) . ?
C26_21 H26_21 0.9500 . ?
C27_21 H27A_21 0.9900 . ?
C27_21 H27B_21 0.9900 . ?
C27_21 C28_21 1.5400(16) . ?
C28_21 H28A_21 0.9800 . ?
C28_21 H28B_21 0.9800 . ?
C28_21 H28C_21 0.9800 . ?
C1_22 H1_22 0.9500 . ?
C1_22 C2_22 1.35(2) . ?
C2_22 C11_22 1.473(18) . ?
C2_22 C21_22 1.480(18) . ?
C11_22 C12_22 1.432(17) . ?
C11_22 C16_22 1.361(17) . ?
C12_22 C13_22 1.379(18) . ?
C12_22 C22_22 1.416(18) . ?
C13_22 H13_22 0.9500 . ?
C13_22 C14_22 1.356(18) . ?
C14_22 H14_22 0.9500 . ?
C14_22 C15_22 1.371(19) . ?
C15_22 C16_22 1.436(19) . ?
C15_22 C17_22 1.5400(16) . ?
C16_22 H16_22 0.9500 . ?
C17_22 H17A_22 0.9900 . ?
C17_22 H17B_22 0.9900 . ?
C17_22 C18_22 1.5400(16) . ?
C18_22 H18A_22 0.9800 . ?
C18_22 H18B_22 0.9800 . ?
C18_22 H18C_22 0.9800 . ?
C21_22 C22_22 1.436(18) . ?
C21_22 C26_22 1.357(17) . ?
C22_22 C23_22 1.383(17) . ?
C23_22 H23_22 0.9500 . ?
C23_22 C24_22 1.354(18) . ?
C24_22 H24_22 0.9500 . ?
C24_22 C25_22 1.379(19) . ?
C25_22 C26_22 1.432(18) . ?
C25_22 C27_22 1.5398(16) . ?
C26_22 H26_22 0.9500 . ?
C27_22 H27A_22 0.9900 . ?
C27_22 H27B_22 0.9900 . ?
C27_22 C28_22 1.5399(16) . ?
C28_22 H28A_22 0.9800 . ?
C28_22 H28B_22 0.9800 . ?
C28_22 H28C_22 0.9800 . ?
S1'_30 C2'_30 1.73(2) . ?
S1'_30 C5'_30 1.74(2) . ?
C2'_30 C3'_30 1.32(3) . ?
C2'_30 C11'_30 1.48(3) . ?
C3'_30 H3'_30 0.9500 . ?
C3'_30 C4'_30 1.41(2) . ?
C4'_30 H4'_30 0.9500 . ?
C4'_30 C5'_30 1.30(3) . ?
C5'_30 C21'_30 1.47(3) . ?
C11'_30 C12'_30 1.39(2) . ?
C11'_30 C16'_30 1.39(2) . ?
C12'_30 H12'_30 0.9500 . ?
C12'_30 C13'_30 1.389(18) . ?
C13'_30 H13'_30 0.9500 . ?
C13'_30 C14'_30 1.380(19) . ?
C14'_30 C15'_30 1.38(2) . ?
C14'_30 C1_31 1.47(4) . ?
C15'_30 H15'_30 0.9500 . ?
C15'_30 C16'_30 1.391(19) . ?
C16'_30 H16'_30 0.9500 . ?
C21'_30 C22'_30 1.38(2) . ?
C21'_30 C26'_30 1.39(2) . ?
C22'_30 H22'_30 0.9500 . ?
C22'_30 C23'_30 1.385(17) . ?
C23'_30 H23'_30 0.9500 . ?
C23'_30 C24'_30 1.40(2) . ?
C24'_30 C25'_30 1.37(2) . ?
C24'_30 C1_32 1.49(3) . ?
C25'_30 H25'_30 0.9500 . ?
C25'_30 C26'_30 1.399(18) . ?
C26'_30 H26'_30 0.9500 . ?
C1_31 H1_31 0.9500 . ?
C1_31 C2_31 1.35(2) . ?
C2_31 C11_31 1.468(18) . ?
C2_31 C21_31 1.473(19) . ?
C11_31 C12_31 1.430(17) . ?
C11_31 C16_31 1.371(18) . ?
C12_31 C13_31 1.396(18) . ?
C12_31 C22_31 1.433(19) . ?
C13_31 H13_31 0.9500 . ?
C13_31 C14_31 1.359(19) . ?
C14_31 H14_31 0.9500 . ?
C14_31 C15_31 1.393(18) . ?
C15_31 C16_31 1.413(18) . ?
C15_31 C17_31 1.5398(16) . ?
C16_31 H16_31 0.9500 . ?
C17_31 H17A_31 0.9900 . ?
C17_31 H17B_31 0.9900 . ?
C17_31 C18_31 1.5398(16) . ?
C18_31 H18A_31 0.9800 . ?
C18_31 H18B_31 0.9800 . ?
C18_31 H18C_31 0.9800 . ?
C21_31 C22_31 1.435(17) . ?
C21_31 C26_31 1.373(19) . ?
C22_31 C23_31 1.385(18) . ?
C23_31 H23_31 0.9500 . ?
C23_31 C24_31 1.37(2) . ?
C24_31 H24_31 0.9500 . ?
C24_31 C25_31 1.390(18) . ?
C25_31 C26_31 1.408(18) . ?
C25_31 C27_31 1.5399(16) . ?
C26_31 H26_31 0.9500 . ?
C27_31 H27A_31 0.9900 . ?
C27_31 H27B_31 0.9900 . ?
C27_31 C28_31 1.5400(16) . ?
C28_31 H28A_31 0.9800 . ?
C28_31 H28B_31 0.9800 . ?
C28_31 H28C_31 0.9800 . ?
C1_32 H1_32 0.9500 . ?
C1_32 C2_32 1.36(2) . ?
C2_32 C11_32 1.491(18) . ?
C2_32 C21_32 1.486(18) . ?
C11_32 C12_32 1.425(16) . ?
C11_32 C16_32 1.371(17) . ?
C12_32 C13_32 1.397(17) . ?
C12_32 C22_32 1.432(18) . ?
C13_32 H13_32 0.9500 . ?
C13_32 C14_32 1.368(18) . ?
C14_32 H14_32 0.9500 . ?
C14_32 C15_32 1.372(18) . ?
C15_32 C16_32 1.417(17) . ?
C15_32 C17_32 1.5397(17) . ?
C16_32 H16_32 0.9500 . ?
C17_32 H17A_32 0.9900 . ?
C17_32 H17B_32 0.9900 . ?
C17_32 C18_32 1.5397(16) . ?
C18_32 H18A_32 0.9800 . ?
C18_32 H18B_32 0.9800 . ?
C18_32 H18C_32 0.9800 . ?
C21_32 C22_32 1.421(16) . ?
C21_32 C26_32 1.383(17) . ?
C22_32 C23_32 1.385(17) . ?
C23_32 H23_32 0.9500 . ?
C23_32 C24_32 1.371(18) . ?
C24_32 H24_32 0.9500 . ?
C24_32 C25_32 1.370(17) . ?
C25_32 C26_32 1.417(17) . ?
C25_32 C27_32 1.5397(16) . ?
C26_32 H26_32 0.9500 . ?
C27_32 H27A_32 0.9900 . ?
C27_32 H27B_32 0.9900 . ?
C27_32 C28_32 1.5400(16) . ?
C28_32 H28A_32 0.9800 . ?
C28_32 H28B_32 0.9800 . ?
C28_32 H28C_32 0.9800 . ?
S1'_40 C2'_40 1.73(2) . ?
S1'_40 C5'_40 1.74(2) . ?
C2'_40 C3'_40 1.32(3) . ?
C2'_40 C11'_40 1.49(3) . ?
C3'_40 H3'_40 0.9500 . ?
C3'_40 C4'_40 1.41(2) . ?
C4'_40 H4'_40 0.9500 . ?
C4'_40 C5'_40 1.31(3) . ?
C5'_40 C21'_40 1.46(3) . ?
C11'_40 C12'_40 1.39(2) . ?
C11'_40 C16'_40 1.389(19) . ?
C12'_40 H12'_40 0.9500 . ?
C12'_40 C13'_40 1.389(18) . ?
C13'_40 H13'_40 0.9500 . ?
C13'_40 C14'_40 1.385(19) . ?
C14'_40 C15'_40 1.38(2) . ?
C14'_40 C1_41 1.48(4) . ?
C15'_40 H15'_40 0.9500 . ?
C15'_40 C16'_40 1.393(18) . ?
C16'_40 H16'_40 0.9500 . ?
C21'_40 C22'_40 1.39(2) . ?
C21'_40 C26'_40 1.38(2) . ?
C22'_40 H22'_40 0.9500 . ?
C22'_40 C23'_40 1.382(17) . ?
C23'_40 H23'_40 0.9500 . ?
C23'_40 C24'_40 1.41(2) . ?
C24'_40 C25'_40 1.37(2) . ?
C24'_40 C1_42 1.46(3) . ?
C25'_40 H25'_40 0.9500 . ?
C25'_40 C26'_40 1.400(18) . ?
C26'_40 H26'_40 0.9500 . ?
C1_41 H1_41 0.9500 . ?
C1_41 C2_41 1.37(2) . ?
C2_41 C11_41 1.474(18) . ?
C2_41 C21_41 1.482(19) . ?
C11_41 C12_41 1.424(17) . ?
C11_41 C16_41 1.379(18) . ?
C12_41 C13_41 1.397(17) . ?
C12_41 C22_41 1.443(19) . ?
C13_41 H13_41 0.9500 . ?
C13_41 C14_41 1.365(19) . ?
C14_41 H14_41 0.9500 . ?
C14_41 C15_41 1.380(18) . ?
C15_41 C16_41 1.420(18) . ?
C15_41 C17_41 1.5398(16) . ?
C16_41 H16_41 0.9500 . ?
C17_41 H17A_41 0.9900 . ?
C17_41 H17B_41 0.9900 . ?
C17_41 C18_41 1.5399(16) . ?
C18_41 H18A_41 0.9800 . ?
C18_41 H18B_41 0.9800 . ?
C18_41 H18C_41 0.9800 . ?
C21_41 C22_41 1.432(17) . ?
C21_41 C26_41 1.374(19) . ?
C22_41 C23_41 1.388(18) . ?
C23_41 H23_41 0.9500 . ?
C23_41 C24_41 1.367(19) . ?
C24_41 H24_41 0.9500 . ?
C24_41 C25_41 1.385(18) . ?
C25_41 C26_41 1.422(18) . ?
C25_41 C27_41 1.5399(16) . ?
C26_41 H26_41 0.9500 . ?
C27_41 H27A_41 0.9900 . ?
C27_41 H27B_41 0.9900 . ?
C27_41 C28_41 1.5399(16) . ?
C28_41 H28A_41 0.9800 . ?
C28_41 H28B_41 0.9800 . ?
C28_41 H28C_41 0.9800 . ?
C1_42 H1_42 0.9500 . ?
C1_42 C2_42 1.36(2) . ?
C2_42 C11_42 1.485(18) . ?
C2_42 C21_42 1.484(18) . ?
C11_42 C12_42 1.422(16) . ?
C11_42 C16_42 1.381(17) . ?
C12_42 C13_42 1.387(17) . ?
C12_42 C22_42 1.439(18) . ?
C13_42 H13_42 0.9500 . ?
C13_42 C14_42 1.360(18) . ?
C14_42 H14_42 0.9500 . ?
C14_42 C15_42 1.384(18) . ?
C15_42 C16_42 1.427(17) . ?
C15_42 C17_42 1.5398(16) . ?
C16_42 H16_42 0.9500 . ?
C17_42 H17A_42 0.9900 . ?
C17_42 H17B_42 0.9900 . ?
C17_42 C18_42 1.5397(16) . ?
C18_42 H18A_42 0.9800 . ?
C18_42 H18B_42 0.9800 . ?
C18_42 H18C_42 0.9800 . ?
C21_42 C22_42 1.418(16) . ?
C21_42 C26_42 1.383(18) . ?
C22_42 C23_42 1.382(17) . ?
C23_42 H23_42 0.9500 . ?
C23_42 C24_42 1.365(18) . ?
C24_42 H24_42 0.9500 . ?
C24_42 C25_42 1.376(17) . ?
C25_42 C26_42 1.420(18) . ?
C25_42 C27_42 1.5397(16) . ?
C26_42 H26_42 0.9500 . ?
C27_42 H27A_42 0.9900 . ?
C27_42 H27B_42 0.9900 . ?
C27_42 C28_42 1.5400(16) . ?
C28_42 H28A_42 0.9800 . ?
C28_42 H28B_42 0.9800 . ?
C28_42 H28C_42 0.9800 . ?

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
C2'_10 S1'_10 C5'_10 93.5(15) . . ?
C3'_10 C2'_10 S1'_10 108.1(18) . . ?
C3'_10 C2'_10 C11'_10 132(2) . . ?
C11'_10 C2'_10 S1'_10 119(2) . . ?
C2'_10 C3'_10 H3'_10 122.5 . . ?
C2'_10 C3'_10 C4'_10 115(3) . . ?
C4'_10 C3'_10 H3'_10 122.5 . . ?
C3'_10 C4'_10 H4'_10 122.1 . . ?
C5'_10 C4'_10 C3'_10 116(3) . . ?
C5'_10 C4'_10 H4'_10 122.1 . . ?
C4'_10 C5'_10 S1'_10 107.6(18) . . ?
C4'_10 C5'_10 C21'_10 130(2) . . ?
C21'_10 C5'_10 S1'_10 122(2) . . ?
C12'_10 C11'_10 C2'_10 124(2) . . ?
C16'_10 C11'_10 C2'_10 119(2) . . ?
C16'_10 C11'_10 C12'_10 117.4(14) . . ?
C11'_10 C12'_10 H12'_10 119.3 . . ?
C13'_10 C12'_10 C11'_10 121.5(14) . . ?
C13'_10 C12'_10 H12'_10 119.3 . . ?
C12'_10 C13'_10 H13'_10 119.5 . . ?
C12'_10 C13'_10 C14'_10 121.1(15) . . ?
C14'_10 C13'_10 H13'_10 119.5 . . ?
C13'_10 C14'_10 C1_11 120(2) . . ?
C15'_10 C14'_10 C13'_10 117.2(13) . . ?
C15'_10 C14'_10 C1_11 123(2) . . ?
C14'_10 C15'_10 H15'_10 118.9 . . ?
C14'_10 C15'_10 C16'_10 122.2(15) . . ?
C16'_10 C15'_10 H15'_10 118.9 . . ?
C11'_10 C16'_10 H16'_10 119.7 . . ?
C15'_10 C16'_10 C11'_10 120.6(17) . . ?
C15'_10 C16'_10 H16'_10 119.7 . . ?
C22'_10 C21'_10 C5'_10 121.4(19) . . ?
C26'_10 C21'_10 C5'_10 120(2) . . ?
C26'_10 C21'_10 C22'_10 118.3(14) . . ?
C21'_10 C22'_10 H22'_10 119.4 . . ?
C23'_10 C22'_10 C21'_10 121.3(14) . . ?
C23'_10 C22'_10 H22'_10 119.4 . . ?
C22'_10 C23'_10 H23'_10 119.8 . . ?
C22'_10 C23'_10 C24'_10 120.4(15) . . ?
C24'_10 C23'_10 H23'_10 119.8 . . ?
C23'_10 C24'_10 C1_12 121(2) . . ?
C25'_10 C24'_10 C23'_10 118.3(14) . . ?
C25'_10 C24'_10 C1_12 120(2) . . ?
C24'_10 C25'_10 H25'_10 119.2 . . ?
C24'_10 C25'_10 C26'_10 121.5(15) . . ?
C26'_10 C25'_10 H25'_10 119.2 . . ?
C21'_10 C26'_10 C25'_10 120.0(16) . . ?
C21'_10 C26'_10 H26'_10 120.0 . . ?
C25'_10 C26'_10 H26'_10 120.0 . . ?
C14'_10 C1_11 H1_11 115.2 . . ?
C2_11 C1_11 C14'_10 130(3) . . ?
C2_11 C1_11 H1_11 115.2 . . ?
C1_11 C2_11 C11_11 122(2) . . ?
C1_11 C2_11 C21_11 131(2) . . ?
C11_11 C2_11 C21_11 106.6(12) . . ?
C12_11 C11_11 C2_11 107.3(11) . . ?
C16_11 C11_11 C2_11 132.9(14) . . ?
C16_11 C11_11 C12_11 119.8(11) . . ?
C11_11 C12_11 C22_11 109.0(10) . . ?
C13_11 C12_11 C11_11 119.5(11) . . ?
C13_11 C12_11 C22_11 131.4(14) . . ?
C12_11 C13_11 H13_11 120.1 . . ?
C14_11 C13_11 C12_11 119.8(12) . . ?
C14_11 C13_11 H13_11 120.1 . . ?
C13_11 C14_11 H14_11 118.6 . . ?
C13_11 C14_11 C15_11 122.8(12) . . ?
C15_11 C14_11 H14_11 118.6 . . ?
C14_11 C15_11 C16_11 118.0(11) . . ?
C14_11 C15_11 C17_11 129.4(17) . . ?
C16_11 C15_11 C17_11 111.9(16) . . ?
C11_11 C16_11 C15_11 119.9(12) . . ?
C11_11 C16_11 H16_11 120.0 . . ?
C15_11 C16_11 H16_11 120.0 . . ?
C15_11 C17_11 H17A_11 109.7 . . ?
C15_11 C17_11 H17B_11 109.7 . . ?
H17A_11 C17_11 H17B_11 108.2 . . ?
C18_11 C17_11 C15_11 109.9(2) . . ?
C18_11 C17_11 H17A_11 109.7 . . ?
C18_11 C17_11 H17B_11 109.7 . . ?
C17_11 C18_11 H18A_11 109.5 . . ?
C17_11 C18_11 H18B_11 109.5 . . ?
C17_11 C18_11 H18C_11 109.5 . . ?
H18A_11 C18_11 H18B_11 109.5 . . ?
H18A_11 C18_11 H18C_11 109.5 . . ?
H18B_11 C18_11 H18C_11 109.5 . . ?
C22_11 C21_11 C2_11 107.2(11) . . ?
C26_11 C21_11 C2_11 131.9(14) . . ?
C26_11 C21_11 C22_11 120.9(11) . . ?
C21_11 C22_11 C12_11 109.5(11) . . ?
C23_11 C22_11 C12_11 131.4(13) . . ?
C23_11 C22_11 C21_11 118.9(11) . . ?
C22_11 C23_11 H23_11 120.2 . . ?
C24_11 C23_11 C22_11 119.6(12) . . ?
C24_11 C23_11 H23_11 120.2 . . ?
C23_11 C24_11 H24_11 118.6 . . ?
C23_11 C24_11 C25_11 122.8(12) . . ?
C25_11 C24_11 H24_11 118.6 . . ?
C24_11 C25_11 C26_11 118.8(12) . . ?
C24_11 C25_11 C27_11 123(2) . . ?
C26_11 C25_11 C27_11 118.3(19) . . ?
C21_11 C26_11 C25_11 118.6(12) . . ?
C21_11 C26_11 H26_11 120.7 . . ?
C25_11 C26_11 H26_11 120.7 . . ?
C25_11 C27_11 H27A_11 109.7 . . ?
C25_11 C27_11 H27B_11 109.7 . . ?
H27A_11 C27_11 H27B_11 108.2 . . ?
C28_11 C27_11 C25_11 109.8(2) . . ?
C28_11 C27_11 H27A_11 109.7 . . ?
C28_11 C27_11 H27B_11 109.7 . . ?
C27_11 C28_11 H28A_11 109.5 . . ?
C27_11 C28_11 H28B_11 109.5 . . ?
C27_11 C28_11 H28C_11 109.5 . . ?
H28A_11 C28_11 H28B_11 109.5 . . ?
H28A_11 C28_11 H28C_11 109.5 . . ?
H28B_11 C28_11 H28C_11 109.5 . . ?
C24'_10 C1_12 H1_12 113.8 . . ?
C2_12 C1_12 C24'_10 132(3) . . ?
C2_12 C1_12 H1_12 113.8 . . ?
C1_12 C2_12 C11_12 131(2) . . ?
C1_12 C2_12 C21_12 122(2) . . ?
C11_12 C2_12 C21_12 107.0(13) . . ?
C12_12 C11_12 C2_12 107.1(12) . . ?
C16_12 C11_12 C2_12 131.6(15) . . ?
C16_12 C11_12 C12_12 121.3(12) . . ?
C11_12 C12_12 C22_12 109.0(11) . . ?
C13_12 C12_12 C11_12 118.4(11) . . ?
C13_12 C12_12 C22_12 132.2(14) . . ?
C12_12 C13_12 H13_12 120.0 . . ?
C14_12 C13_12 C12_12 120.0(13) . . ?
C14_12 C13_12 H13_12 120.0 . . ?
C13_12 C14_12 H14_12 118.7 . . ?
C13_12 C14_12 C15_12 122.7(13) . . ?
C15_12 C14_12 H14_12 118.7 . . ?
C14_12 C15_12 C16_12 119.2(11) . . ?
C14_12 C15_12 C17_12 119(2) . . ?
C16_12 C15_12 C17_12 122(2) . . ?
C11_12 C16_12 C15_12 118.4(12) . . ?
C11_12 C16_12 H16_12 120.8 . . ?
C15_12 C16_12 H16_12 120.8 . . ?
C15_12 C17_12 H17A_12 109.7 . . ?
C15_12 C17_12 H17B_12 109.7 . . ?
C15_12 C17_12 C18_12 109.8(2) . . ?
H17A_12 C17_12 H17B_12 108.2 . . ?
C18_12 C17_12 H17A_12 109.7 . . ?
C18_12 C17_12 H17B_12 109.7 . . ?
C17_12 C18_12 H18A_12 109.5 . . ?
C17_12 C18_12 H18B_12 109.5 . . ?
C17_12 C18_12 H18C_12 109.5 . . ?
H18A_12 C18_12 H18B_12 109.5 . . ?
H18A_12 C18_12 H18C_12 109.5 . . ?
H18B_12 C18_12 H18C_12 109.5 . . ?
C22_12 C21_12 C2_12 107.3(12) . . ?
C26_12 C21_12 C2_12 131.9(15) . . ?
C26_12 C21_12 C22_12 120.7(12) . . ?
C21_12 C22_12 C12_12 108.6(11) . . ?
C23_12 C22_12 C12_12 132.6(14) . . ?
C23_12 C22_12 C21_12 118.8(11) . . ?
C22_12 C23_12 H23_12 120.4 . . ?
C24_12 C23_12 C22_12 119.2(13) . . ?
C24_12 C23_12 H23_12 120.4 . . ?
C23_12 C24_12 H24_12 118.3 . . ?
C23_12 C24_12 C25_12 123.4(13) . . ?
C25_12 C24_12 H24_12 118.3 . . ?
C24_12 C25_12 C26_12 118.4(12) . . ?
C24_12 C25_12 C27_12 121.5(19) . . ?
C26_12 C25_12 C27_12 119.8(18) . . ?
C21_12 C26_12 C25_12 119.4(13) . . ?
C21_12 C26_12 H26_12 120.3 . . ?
C25_12 C26_12 H26_12 120.3 . . ?
C25_12 C27_12 H27A_12 109.7 . . ?
C25_12 C27_12 H27B_12 109.7 . . ?
C25_12 C27_12 C28_12 109.8(2) . . ?
H27A_12 C27_12 H27B_12 108.2 . . ?
C28_12 C27_12 H27A_12 109.7 . . ?
C28_12 C27_12 H27B_12 109.7 . . ?
C27_12 C28_12 H28A_12 109.5 . . ?
C27_12 C28_12 H28B_12 109.5 . . ?
C27_12 C28_12 H28C_12 109.5 . . ?
H28A_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28C_12 109.5 . . ?
H28B_12 C28_12 H28C_12 109.5 . . ?
C5'_20 S1'_20 C2'_20 95.4(18) . . ?
C3'_20 C2'_20 S1'_20 108(3) . . ?
C3'_20 C2'_20 C11'_20 131(3) . . ?
C11'_20 C2'_20 S1'_20 122(3) . . ?
C2'_20 C3'_20 H3'_20 123.2 . . ?
C2'_20 C3'_20 C4'_20 114(4) . . ?
C4'_20 C3'_20 H3'_20 123.2 . . ?
C3'_20 C4'_20 H4'_20 121.2 . . ?
C5'_20 C4'_20 C3'_20 118(4) . . ?
C5'_20 C4'_20 H4'_20 121.2 . . ?
C4'_20 C5'_20 S1'_20 106(3) . . ?
C4'_20 C5'_20 C21'_20 133(3) . . ?
C21'_20 C5'_20 S1'_20 121(3) . . ?
C12'_20 C11'_20 C2'_20 121(2) . . ?
C16'_20 C11'_20 C2'_20 121(2) . . ?
C16'_20 C11'_20 C12'_20 117.5(14) . . ?
C11'_20 C12'_20 H12'_20 119.1 . . ?
C13'_20 C12'_20 C11'_20 121.8(14) . . ?
C13'_20 C12'_20 H12'_20 119.1 . . ?
C12'_20 C13'_20 H13'_20 119.7 . . ?
C12'_20 C13'_20 C14'_20 120.6(16) . . ?
C14'_20 C13'_20 H13'_20 119.7 . . ?
C13'_20 C14'_20 C1_21 118(3) . . ?
C15'_20 C14'_20 C13'_20 117.6(14) . . ?
C15'_20 C14'_20 C1_21 124(2) . . ?
C14'_20 C15'_20 H15'_20 119.1 . . ?
C14'_20 C15'_20 C16'_20 121.7(15) . . ?
C16'_20 C15'_20 H15'_20 119.1 . . ?
C11'_20 C16'_20 C15'_20 120.8(17) . . ?
C11'_20 C16'_20 H16'_20 119.6 . . ?
C15'_20 C16'_20 H16'_20 119.6 . . ?
C22'_20 C21'_20 C5'_20 123(2) . . ?
C26'_20 C21'_20 C5'_20 119(2) . . ?
C26'_20 C21'_20 C22'_20 118.3(14) . . ?
C21'_20 C22'_20 H22'_20 119.5 . . ?
C23'_20 C22'_20 C21'_20 121.1(14) . . ?
C23'_20 C22'_20 H22'_20 119.5 . . ?
C22'_20 C23'_20 H23'_20 119.7 . . ?
C22'_20 C23'_20 C24'_20 120.5(15) . . ?
C24'_20 C23'_20 H23'_20 119.7 . . ?
C23'_20 C24'_20 C1_22 121(3) . . ?
C25'_20 C24'_20 C23'_20 118.7(14) . . ?
C25'_20 C24'_20 C1_22 120(2) . . ?
C24'_20 C25'_20 H25'_20 119.5 . . ?
C24'_20 C25'_20 C26'_20 121.0(16) . . ?
C26'_20 C25'_20 H25'_20 119.5 . . ?
C21'_20 C26'_20 C25'_20 120.2(17) . . ?
C21'_20 C26'_20 H26'_20 119.9 . . ?
C25'_20 C26'_20 H26'_20 119.9 . . ?
C14'_20 C1_21 H1_21 116.6 . . ?
C2_21 C1_21 C14'_20 127(3) . . ?
C2_21 C1_21 H1_21 116.6 . . ?
C1_21 C2_21 C11_21 122(2) . . ?
C1_21 C2_21 C21_21 131(2) . . ?
C21_21 C2_21 C11_21 106.8(11) . . ?
C12_21 C11_21 C2_21 107.7(12) . . ?
C16_21 C11_21 C2_21 131.2(14) . . ?
C16_21 C11_21 C12_21 121.0(11) . . ?
C11_21 C12_21 C22_21 108.1(10) . . ?
C13_21 C12_21 C11_21 118.4(11) . . ?
C13_21 C12_21 C22_21 133.5(14) . . ?
C12_21 C13_21 H13_21 120.1 . . ?
C14_21 C13_21 C12_21 119.7(13) . . ?
C14_21 C13_21 H13_21 120.1 . . ?
C13_21 C14_21 H14_21 119.0 . . ?
C13_21 C14_21 C15_21 122.1(13) . . ?
C15_21 C14_21 H14_21 119.0 . . ?
C14_21 C15_21 C16_21 119.4(12) . . ?
C14_21 C15_21 C17_21 121(2) . . ?
C16_21 C15_21 C17_21 120(2) . . ?
C11_21 C16_21 C15_21 118.8(13) . . ?
C11_21 C16_21 H16_21 120.6 . . ?
C15_21 C16_21 H16_21 120.6 . . ?
C15_21 C17_21 H17A_21 109.7 . . ?
C15_21 C17_21 H17B_21 109.7 . . ?
H17A_21 C17_21 H17B_21 108.2 . . ?
C18_21 C17_21 C15_21 109.8(2) . . ?
C18_21 C17_21 H17A_21 109.7 . . ?
C18_21 C17_21 H17B_21 109.7 . . ?
C17_21 C18_21 H18A_21 109.5 . . ?
C17_21 C18_21 H18B_21 109.5 . . ?
C17_21 C18_21 H18C_21 109.5 . . ?
H18A_21 C18_21 H18B_21 109.5 . . ?
H18A_21 C18_21 H18C_21 109.5 . . ?
H18B_21 C18_21 H18C_21 109.5 . . ?
C22_21 C21_21 C2_21 107.2(11) . . ?
C26_21 C21_21 C2_21 132.8(14) . . ?
C26_21 C21_21 C22_21 120.0(11) . . ?
C21_21 C22_21 C12_21 109.7(11) . . ?
C23_21 C22_21 C12_21 130.1(14) . . ?
C23_21 C22_21 C21_21 120.1(11) . . ?
C22_21 C23_21 H23_21 120.5 . . ?
C24_21 C23_21 C22_21 119.1(13) . . ?
C24_21 C23_21 H23_21 120.5 . . ?
C23_21 C24_21 H24_21 118.7 . . ?
C23_21 C24_21 C25_21 122.5(13) . . ?
C25_21 C24_21 H24_21 118.7 . . ?
C24_21 C25_21 C26_21 119.0(12) . . ?
C24_21 C25_21 C27_21 119(2) . . ?
C26_21 C25_21 C27_21 122(2) . . ?
C21_21 C26_21 C25_21 119.0(12) . . ?
C21_21 C26_21 H26_21 120.5 . . ?
C25_21 C26_21 H26_21 120.5 . . ?
C25_21 C27_21 H27A_21 109.7 . . ?
C25_21 C27_21 H27B_21 109.7 . . ?
C25_21 C27_21 C28_21 109.7(2) . . ?
H27A_21 C27_21 H27B_21 108.2 . . ?
C28_21 C27_21 H27A_21 109.7 . . ?
C28_21 C27_21 H27B_21 109.7 . . ?
C27_21 C28_21 H28A_21 109.5 . . ?
C27_21 C28_21 H28B_21 109.5 . . ?
C27_21 C28_21 H28C_21 109.5 . . ?
H28A_21 C28_21 H28B_21 109.5 . . ?
H28A_21 C28_21 H28C_21 109.5 . . ?
H28B_21 C28_21 H28C_21 109.5 . . ?
C24'_20 C1_22 H1_22 114.7 . . ?
C2_22 C1_22 C24'_20 131(3) . . ?
C2_22 C1_22 H1_22 114.7 . . ?
C1_22 C2_22 C11_22 132(2) . . ?
C1_22 C2_22 C21_22 122(2) . . ?
C11_22 C2_22 C21_22 106.8(13) . . ?
C12_22 C11_22 C2_22 106.7(12) . . ?
C16_22 C11_22 C2_22 133.0(16) . . ?
C16_22 C11_22 C12_22 120.3(12) . . ?
C13_22 C12_22 C11_22 119.5(12) . . ?
C13_22 C12_22 C22_22 130.5(15) . . ?
C22_22 C12_22 C11_22 109.8(11) . . ?
C12_22 C13_22 H13_22 120.2 . . ?
C14_22 C13_22 C12_22 119.6(13) . . ?
C14_22 C13_22 H13_22 120.2 . . ?
C13_22 C14_22 H14_22 118.6 . . ?
C13_22 C14_22 C15_22 122.8(13) . . ?
C15_22 C14_22 H14_22 118.6 . . ?
C14_22 C15_22 C16_22 118.7(12) . . ?
C14_22 C15_22 C17_22 123(3) . . ?
C16_22 C15_22 C17_22 118(3) . . ?
C11_22 C16_22 C15_22 118.9(13) . . ?
C11_22 C16_22 H16_22 120.5 . . ?
C15_22 C16_22 H16_22 120.5 . . ?
C15_22 C17_22 H17A_22 109.7 . . ?
C15_22 C17_22 H17B_22 109.7 . . ?
H17A_22 C17_22 H17B_22 108.2 . . ?
C18_22 C17_22 C15_22 109.8(2) . . ?
C18_22 C17_22 H17A_22 109.7 . . ?
C18_22 C17_22 H17B_22 109.7 . . ?
C17_22 C18_22 H18A_22 109.5 . . ?
C17_22 C18_22 H18B_22 109.5 . . ?
C17_22 C18_22 H18C_22 109.5 . . ?
H18A_22 C18_22 H18B_22 109.5 . . ?
H18A_22 C18_22 H18C_22 109.5 . . ?
H18B_22 C18_22 H18C_22 109.5 . . ?
C22_22 C21_22 C2_22 106.6(12) . . ?
C26_22 C21_22 C2_22 132.1(15) . . ?
C26_22 C21_22 C22_22 120.7(12) . . ?
C12_22 C22_22 C21_22 109.1(11) . . ?
C23_22 C22_22 C12_22 131.7(15) . . ?
C23_22 C22_22 C21_22 119.2(12) . . ?
C22_22 C23_22 H23_22 120.1 . . ?
C24_22 C23_22 C22_22 119.7(13) . . ?
C24_22 C23_22 H23_22 120.1 . . ?
C23_22 C24_22 H24_22 118.8 . . ?
C23_22 C24_22 C25_22 122.5(13) . . ?
C25_22 C24_22 H24_22 118.8 . . ?
C24_22 C25_22 C26_22 118.9(12) . . ?
C24_22 C25_22 C27_22 123(2) . . ?
C26_22 C25_22 C27_22 118(2) . . ?
C21_22 C26_22 C25_22 118.8(13) . . ?
C21_22 C26_22 H26_22 120.6 . . ?
C25_22 C26_22 H26_22 120.6 . . ?
C25_22 C27_22 H27A_22 109.7 . . ?
C25_22 C27_22 H27B_22 109.7 . . ?
C25_22 C27_22 C28_22 109.8(2) . . ?
H27A_22 C27_22 H27B_22 108.2 . . ?
C28_22 C27_22 H27A_22 109.7 . . ?
C28_22 C27_22 H27B_22 109.7 . . ?
C27_22 C28_22 H28A_22 109.5 . . ?
C27_22 C28_22 H28B_22 109.5 . . ?
C27_22 C28_22 H28C_22 109.5 . . ?
H28A_22 C28_22 H28B_22 109.5 . . ?
H28A_22 C28_22 H28C_22 109.5 . . ?
H28B_22 C28_22 H28C_22 109.5 . . ?
C2'_30 S1'_30 C5'_30 93.6(14) . . ?
C3'_30 C2'_30 S1'_30 108(2) . . ?
C3'_30 C2'_30 C11'_30 130(2) . . ?
C11'_30 C2'_30 S1'_30 121(2) . . ?
C2'_30 C3'_30 H3'_30 122.2 . . ?
C2'_30 C3'_30 C4'_30 116(3) . . ?
C4'_30 C3'_30 H3'_30 122.2 . . ?
C3'_30 C4'_30 H4'_30 122.7 . . ?
C5'_30 C4'_30 C3'_30 115(3) . . ?
C5'_30 C4'_30 H4'_30 122.7 . . ?
C4'_30 C5'_30 S1'_30 109(2) . . ?
C4'_30 C5'_30 C21'_30 130(2) . . ?
C21'_30 C5'_30 S1'_30 122(2) . . ?
C12'_30 C11'_30 C2'_30 123(2) . . ?
C16'_30 C11'_30 C2'_30 118(2) . . ?
C16'_30 C11'_30 C12'_30 118.3(14) . . ?
C11'_30 C12'_30 H12'_30 119.6 . . ?
C11'_30 C12'_30 C13'_30 120.8(14) . . ?
C13'_30 C12'_30 H12'_30 119.6 . . ?
C12'_30 C13'_30 H13'_30 119.6 . . ?
C14'_30 C13'_30 C12'_30 120.8(15) . . ?
C14'_30 C13'_30 H13'_30 119.6 . . ?
C13'_30 C14'_30 C1_31 124(3) . . ?
C15'_30 C14'_30 C13'_30 118.4(14) . . ?
C15'_30 C14'_30 C1_31 117(2) . . ?
C14'_30 C15'_30 H15'_30 119.4 . . ?
C14'_30 C15'_30 C16'_30 121.3(15) . . ?
C16'_30 C15'_30 H15'_30 119.4 . . ?
C11'_30 C16'_30 C15'_30 120.3(17) . . ?
C11'_30 C16'_30 H16'_30 119.8 . . ?
C15'_30 C16'_30 H16'_30 119.8 . . ?
C22'_30 C21'_30 C5'_30 121.3(19) . . ?
C22'_30 C21'_30 C26'_30 118.1(14) . . ?
C26'_30 C21'_30 C5'_30 121(2) . . ?
C21'_30 C22'_30 H22'_30 119.6 . . ?
C21'_30 C22'_30 C23'_30 120.9(14) . . ?
C23'_30 C22'_30 H22'_30 119.6 . . ?
C22'_30 C23'_30 H23'_30 119.2 . . ?
C22'_30 C23'_30 C24'_30 121.6(15) . . ?
C24'_30 C23'_30 H23'_30 119.2 . . ?
C23'_30 C24'_30 C1_32 119(2) . . ?
C25'_30 C24'_30 C23'_30 117.1(13) . . ?
C25'_30 C24'_30 C1_32 124(2) . . ?
C24'_30 C25'_30 H25'_30 119.0 . . ?
C24'_30 C25'_30 C26'_30 122.0(15) . . ?
C26'_30 C25'_30 H25'_30 119.0 . . ?
C21'_30 C26'_30 C25'_30 120.2(16) . . ?
C21'_30 C26'_30 H26'_30 119.9 . . ?
C25'_30 C26'_30 H26'_30 119.9 . . ?
C14'_30 C1_31 H1_31 115.6 . . ?
C2_31 C1_31 C14'_30 129(3) . . ?
C2_31 C1_31 H1_31 115.6 . . ?
C1_31 C2_31 C11_31 131(2) . . ?
C1_31 C2_31 C21_31 121(2) . . ?
C11_31 C2_31 C21_31 107.7(13) . . ?
C12_31 C11_31 C2_31 107.1(12) . . ?
C16_31 C11_31 C2_31 132.2(15) . . ?
C16_31 C11_31 C12_31 120.6(12) . . ?
C11_31 C12_31 C22_31 109.3(11) . . ?
C13_31 C12_31 C11_31 118.8(12) . . ?
C13_31 C12_31 C22_31 131.8(14) . . ?
C12_31 C13_31 H13_31 120.1 . . ?
C14_31 C13_31 C12_31 119.8(13) . . ?
C14_31 C13_31 H13_31 120.1 . . ?
C13_31 C14_31 H14_31 118.9 . . ?
C13_31 C14_31 C15_31 122.1(13) . . ?
C15_31 C14_31 H14_31 118.9 . . ?
C14_31 C15_31 C16_31 118.9(12) . . ?
C14_31 C15_31 C17_31 121.6(18) . . ?
C16_31 C15_31 C17_31 119.2(18) . . ?
C11_31 C16_31 C15_31 119.6(12) . . ?
C11_31 C16_31 H16_31 120.2 . . ?
C15_31 C16_31 H16_31 120.2 . . ?
C15_31 C17_31 H17A_31 109.7 . . ?
C15_31 C17_31 H17B_31 109.7 . . ?
C15_31 C17_31 C18_31 109.9(2) . . ?
H17A_31 C17_31 H17B_31 108.2 . . ?
C18_31 C17_31 H17A_31 109.7 . . ?
C18_31 C17_31 H17B_31 109.7 . . ?
C17_31 C18_31 H18A_31 109.5 . . ?
C17_31 C18_31 H18B_31 109.5 . . ?
C17_31 C18_31 H18C_31 109.5 . . ?
H18A_31 C18_31 H18B_31 109.5 . . ?
H18A_31 C18_31 H18C_31 109.5 . . ?
H18B_31 C18_31 H18C_31 109.5 . . ?
C22_31 C21_31 C2_31 106.8(12) . . ?
C26_31 C21_31 C2_31 132.7(15) . . ?
C26_31 C21_31 C22_31 120.5(12) . . ?
C12_31 C22_31 C21_31 109.1(11) . . ?
C23_31 C22_31 C12_31 132.1(14) . . ?
C23_31 C22_31 C21_31 118.8(12) . . ?
C22_31 C23_31 H23_31 119.8 . . ?
C24_31 C23_31 C22_31 120.4(13) . . ?
C24_31 C23_31 H23_31 119.8 . . ?
C23_31 C24_31 H24_31 119.3 . . ?
C23_31 C24_31 C25_31 121.3(13) . . ?
C25_31 C24_31 H24_31 119.3 . . ?
C24_31 C25_31 C26_31 119.7(12) . . ?
C24_31 C25_31 C27_31 121(2) . . ?
C26_31 C25_31 C27_31 120(2) . . ?
C21_31 C26_31 C25_31 119.3(12) . . ?
C21_31 C26_31 H26_31 120.3 . . ?
C25_31 C26_31 H26_31 120.3 . . ?
C25_31 C27_31 H27A_31 109.7 . . ?
C25_31 C27_31 H27B_31 109.7 . . ?
C25_31 C27_31 C28_31 109.8(2) . . ?
H27A_31 C27_31 H27B_31 108.2 . . ?
C28_31 C27_31 H27A_31 109.7 . . ?
C28_31 C27_31 H27B_31 109.7 . . ?
C27_31 C28_31 H28A_31 109.5 . . ?
C27_31 C28_31 H28B_31 109.5 . . ?
C27_31 C28_31 H28C_31 109.5 . . ?
H28A_31 C28_31 H28B_31 109.5 . . ?
H28A_31 C28_31 H28C_31 109.5 . . ?
H28B_31 C28_31 H28C_31 109.5 . . ?
C24'_30 C1_32 H1_32 115.1 . . ?
C2_32 C1_32 C24'_30 130(3) . . ?
C2_32 C1_32 H1_32 115.1 . . ?
C1_32 C2_32 C11_32 120(2) . . ?
C1_32 C2_32 C21_32 134(2) . . ?
C21_32 C2_32 C11_32 105.9(12) . . ?
C12_32 C11_32 C2_32 107.5(11) . . ?
C16_32 C11_32 C2_32 131.8(14) . . ?
C16_32 C11_32 C12_32 120.7(11) . . ?
C11_32 C12_32 C22_32 109.1(10) . . ?
C13_32 C12_32 C11_32 119.0(11) . . ?
C13_32 C12_32 C22_32 131.9(14) . . ?
C12_32 C13_32 H13_32 120.3 . . ?
C14_32 C13_32 C12_32 119.4(12) . . ?
C14_32 C13_32 H13_32 120.3 . . ?
C13_32 C14_32 H14_32 118.9 . . ?
C13_32 C14_32 C15_32 122.2(12) . . ?
C15_32 C14_32 H14_32 118.9 . . ?
C14_32 C15_32 C16_32 119.6(12) . . ?
C14_32 C15_32 C17_32 125.4(17) . . ?
C16_32 C15_32 C17_32 114.8(17) . . ?
C11_32 C16_32 C15_32 119.1(12) . . ?
C11_32 C16_32 H16_32 120.5 . . ?
C15_32 C16_32 H16_32 120.5 . . ?
C15_32 C17_32 H17A_32 109.7 . . ?
C15_32 C17_32 H17B_32 109.7 . . ?
C15_32 C17_32 C18_32 109.9(2) . . ?
H17A_32 C17_32 H17B_32 108.2 . . ?
C18_32 C17_32 H17A_32 109.7 . . ?
C18_32 C17_32 H17B_32 109.7 . . ?
C17_32 C18_32 H18A_32 109.5 . . ?
C17_32 C18_32 H18B_32 109.5 . . ?
C17_32 C18_32 H18C_32 109.5 . . ?
H18A_32 C18_32 H18B_32 109.5 . . ?
H18A_32 C18_32 H18C_32 109.5 . . ?
H18B_32 C18_32 H18C_32 109.5 . . ?
C22_32 C21_32 C2_32 107.5(11) . . ?
C26_32 C21_32 C2_32 132.4(14) . . ?
C26_32 C21_32 C22_32 120.1(11) . . ?
C21_32 C22_32 C12_32 109.7(11) . . ?
C23_32 C22_32 C12_32 130.0(14) . . ?
C23_32 C22_32 C21_32 119.8(11) . . ?
C22_32 C23_32 H23_32 120.2 . . ?
C24_32 C23_32 C22_32 119.6(12) . . ?
C24_32 C23_32 H23_32 120.2 . . ?
C23_32 C24_32 H24_32 119.2 . . ?
C25_32 C24_32 C23_32 121.7(13) . . ?
C25_32 C24_32 H24_32 119.2 . . ?
C24_32 C25_32 C26_32 120.1(11) . . ?
C24_32 C25_32 C27_32 123(2) . . ?
C26_32 C25_32 C27_32 117(2) . . ?
C21_32 C26_32 C25_32 118.6(12) . . ?
C21_32 C26_32 H26_32 120.7 . . ?
C25_32 C26_32 H26_32 120.7 . . ?
C25_32 C27_32 H27A_32 109.7 . . ?
C25_32 C27_32 H27B_32 109.7 . . ?
C25_32 C27_32 C28_32 109.8(2) . . ?
H27A_32 C27_32 H27B_32 108.2 . . ?
C28_32 C27_32 H27A_32 109.7 . . ?
C28_32 C27_32 H27B_32 109.7 . . ?
C27_32 C28_32 H28A_32 109.5 . . ?
C27_32 C28_32 H28B_32 109.5 . . ?
C27_32 C28_32 H28C_32 109.5 . . ?
H28A_32 C28_32 H28B_32 109.5 . . ?
H28A_32 C28_32 H28C_32 109.5 . . ?
H28B_32 C28_32 H28C_32 109.5 . . ?
C2'_40 S1'_40 C5'_40 92.3(16) . . ?
C3'_40 C2'_40 S1'_40 110.0(19) . . ?
C3'_40 C2'_40 C11'_40 130(2) . . ?
C11'_40 C2'_40 S1'_40 120(2) . . ?
C2'_40 C3'_40 H3'_40 123.2 . . ?
C2'_40 C3'_40 C4'_40 114(2) . . ?
C4'_40 C3'_40 H3'_40 123.2 . . ?
C3'_40 C4'_40 H4'_40 122.3 . . ?
C5'_40 C4'_40 C3'_40 115(3) . . ?
C5'_40 C4'_40 H4'_40 122.3 . . ?
C4'_40 C5'_40 S1'_40 109(2) . . ?
C4'_40 C5'_40 C21'_40 131(2) . . ?
C21'_40 C5'_40 S1'_40 120(2) . . ?
C12'_40 C11'_40 C2'_40 124.6(19) . . ?
C16'_40 C11'_40 C2'_40 117(2) . . ?
C16'_40 C11'_40 C12'_40 117.9(14) . . ?
C11'_40 C12'_40 H12'_40 119.4 . . ?
C13'_40 C12'_40 C11'_40 121.2(14) . . ?
C13'_40 C12'_40 H12'_40 119.4 . . ?
C12'_40 C13'_40 H13'_40 119.7 . . ?
C14'_40 C13'_40 C12'_40 120.6(15) . . ?
C14'_40 C13'_40 H13'_40 119.7 . . ?
C13'_40 C14'_40 C1_41 123(2) . . ?
C15'_40 C14'_40 C13'_40 118.4(14) . . ?
C15'_40 C14'_40 C1_41 118(2) . . ?
C14'_40 C15'_40 H15'_40 119.3 . . ?
C14'_40 C15'_40 C16'_40 121.3(15) . . ?
C16'_40 C15'_40 H15'_40 119.3 . . ?
C11'_40 C16'_40 C15'_40 120.5(16) . . ?
C11'_40 C16'_40 H16'_40 119.8 . . ?
C15'_40 C16'_40 H16'_40 119.8 . . ?
C22'_40 C21'_40 C5'_40 122(2) . . ?
C26'_40 C21'_40 C5'_40 121(2) . . ?
C26'_40 C21'_40 C22'_40 117.7(14) . . ?
C21'_40 C22'_40 H22'_40 119.3 . . ?
C23'_40 C22'_40 C21'_40 121.4(14) . . ?
C23'_40 C22'_40 H22'_40 119.3 . . ?
C22'_40 C23'_40 H23'_40 119.7 . . ?
C22'_40 C23'_40 C24'_40 120.7(15) . . ?
C24'_40 C23'_40 H23'_40 119.7 . . ?
C23'_40 C24'_40 C1_42 116(2) . . ?
C25'_40 C24'_40 C23'_40 117.5(14) . . ?
C25'_40 C24'_40 C1_42 126(2) . . ?
C24'_40 C25'_40 H25'_40 119.2 . . ?
C24'_40 C25'_40 C26'_40 121.6(15) . . ?
C26'_40 C25'_40 H25'_40 119.2 . . ?
C21'_40 C26'_40 C25'_40 120.9(17) . . ?
C21'_40 C26'_40 H26'_40 119.5 . . ?
C25'_40 C26'_40 H26'_40 119.5 . . ?
C14'_40 C1_41 H1_41 116.1 . . ?
C2_41 C1_41 C14'_40 128(3) . . ?
C2_41 C1_41 H1_41 116.1 . . ?
C1_41 C2_41 C11_41 132(2) . . ?
C1_41 C2_41 C21_41 120(2) . . ?
C11_41 C2_41 C21_41 107.5(13) . . ?
C12_41 C11_41 C2_41 107.3(12) . . ?
C16_41 C11_41 C2_41 131.8(15) . . ?
C16_41 C11_41 C12_41 120.8(12) . . ?
C11_41 C12_41 C22_41 109.2(11) . . ?
C13_41 C12_41 C11_41 118.8(12) . . ?
C13_41 C12_41 C22_41 132.0(15) . . ?
C12_41 C13_41 H13_41 120.2 . . ?
C14_41 C13_41 C12_41 119.6(13) . . ?
C14_41 C13_41 H13_41 120.2 . . ?
C13_41 C14_41 H14_41 118.6 . . ?
C13_41 C14_41 C15_41 122.7(13) . . ?
C15_41 C14_41 H14_41 118.6 . . ?
C14_41 C15_41 C16_41 118.8(12) . . ?
C14_41 C15_41 C17_41 121.2(19) . . ?
C16_41 C15_41 C17_41 120.0(19) . . ?
C11_41 C16_41 C15_41 119.3(12) . . ?
C11_41 C16_41 H16_41 120.4 . . ?
C15_41 C16_41 H16_41 120.4 . . ?
C15_41 C17_41 H17A_41 109.7 . . ?
C15_41 C17_41 H17B_41 109.7 . . ?
C15_41 C17_41 C18_41 109.9(2) . . ?
H17A_41 C17_41 H17B_41 108.2 . . ?
C18_41 C17_41 H17A_41 109.7 . . ?
C18_41 C17_41 H17B_41 109.7 . . ?
C17_41 C18_41 H18A_41 109.5 . . ?
C17_41 C18_41 H18B_41 109.5 . . ?
C17_41 C18_41 H18C_41 109.5 . . ?
H18A_41 C18_41 H18B_41 109.5 . . ?
H18A_41 C18_41 H18C_41 109.5 . . ?
H18B_41 C18_41 H18C_41 109.5 . . ?
C22_41 C21_41 C2_41 106.7(12) . . ?
C26_41 C21_41 C2_41 132.9(15) . . ?
C26_41 C21_41 C22_41 120.4(12) . . ?
C21_41 C22_41 C12_41 109.2(11) . . ?
C23_41 C22_41 C12_41 131.9(15) . . ?
C23_41 C22_41 C21_41 118.9(12) . . ?
C22_41 C23_41 H23_41 119.9 . . ?
C24_41 C23_41 C22_41 120.3(13) . . ?
C24_41 C23_41 H23_41 119.9 . . ?
C23_41 C24_41 H24_41 119.1 . . ?
C23_41 C24_41 C25_41 121.8(13) . . ?
C25_41 C24_41 H24_41 119.1 . . ?
C24_41 C25_41 C26_41 118.9(12) . . ?
C24_41 C25_41 C27_41 128.9(16) . . ?
C26_41 C25_41 C27_41 112.2(17) . . ?
C21_41 C26_41 C25_41 119.5(12) . . ?
C21_41 C26_41 H26_41 120.2 . . ?
C25_41 C26_41 H26_41 120.2 . . ?
C25_41 C27_41 H27A_41 109.7 . . ?
C25_41 C27_41 H27B_41 109.7 . . ?
H27A_41 C27_41 H27B_41 108.2 . . ?
C28_41 C27_41 C25_41 109.8(2) . . ?
C28_41 C27_41 H27A_41 109.7 . . ?
C28_41 C27_41 H27B_41 109.7 . . ?
C27_41 C28_41 H28A_41 109.5 . . ?
C27_41 C28_41 H28B_41 109.5 . . ?
C27_41 C28_41 H28C_41 109.5 . . ?
H28A_41 C28_41 H28B_41 109.5 . . ?
H28A_41 C28_41 H28C_41 109.5 . . ?
H28B_41 C28_41 H28C_41 109.5 . . ?
C24'_40 C1_42 H1_42 115.7 . . ?
C2_42 C1_42 C24'_40 129(3) . . ?
C2_42 C1_42 H1_42 115.7 . . ?
C1_42 C2_42 C11_42 120(2) . . ?
C1_42 C2_42 C21_42 132(2) . . ?
C21_42 C2_42 C11_42 106.8(12) . . ?
C12_42 C11_42 C2_42 107.2(11) . . ?
C16_42 C11_42 C2_42 132.6(14) . . ?
C16_42 C11_42 C12_42 120.2(11) . . ?
C11_42 C12_42 C22_42 109.1(11) . . ?
C13_42 C12_42 C11_42 119.4(11) . . ?
C13_42 C12_42 C22_42 131.5(14) . . ?
C12_42 C13_42 H13_42 120.2 . . ?
C14_42 C13_42 C12_42 119.5(12) . . ?
C14_42 C13_42 H13_42 120.2 . . ?
C13_42 C14_42 H14_42 118.4 . . ?
C13_42 C14_42 C15_42 123.3(12) . . ?
C15_42 C14_42 H14_42 118.4 . . ?
C14_42 C15_42 C16_42 117.6(11) . . ?
C14_42 C15_42 C17_42 126.1(15) . . ?
C16_42 C15_42 C17_42 116.2(15) . . ?
C11_42 C16_42 C15_42 119.8(12) . . ?
C11_42 C16_42 H16_42 120.1 . . ?
C15_42 C16_42 H16_42 120.1 . . ?
C15_42 C17_42 H17A_42 109.7 . . ?
C15_42 C17_42 H17B_42 109.7 . . ?
H17A_42 C17_42 H17B_42 108.2 . . ?
C18_42 C17_42 C15_42 109.9(2) . . ?
C18_42 C17_42 H17A_42 109.7 . . ?
C18_42 C17_42 H17B_42 109.7 . . ?
C17_42 C18_42 H18A_42 109.5 . . ?
C17_42 C18_42 H18B_42 109.5 . . ?
C17_42 C18_42 H18C_42 109.5 . . ?
H18A_42 C18_42 H18B_42 109.5 . . ?
H18A_42 C18_42 H18C_42 109.5 . . ?
H18B_42 C18_42 H18C_42 109.5 . . ?
C22_42 C21_42 C2_42 107.0(11) . . ?
C26_42 C21_42 C2_42 132.5(15) . . ?
C26_42 C21_42 C22_42 120.4(12) . . ?
C21_42 C22_42 C12_42 109.8(11) . . ?
C23_42 C22_42 C12_42 130.4(14) . . ?
C23_42 C22_42 C21_42 119.6(11) . . ?
C22_42 C23_42 H23_42 120.0 . . ?
C24_42 C23_42 C22_42 120.1(12) . . ?
C24_42 C23_42 H23_42 120.0 . . ?
C23_42 C24_42 H24_42 119.2 . . ?
C23_42 C24_42 C25_42 121.5(13) . . ?
C25_42 C24_42 H24_42 119.2 . . ?
C24_42 C25_42 C26_42 119.9(11) . . ?
C24_42 C25_42 C27_42 119(2) . . ?
C26_42 C25_42 C27_42 121(2) . . ?
C21_42 C26_42 C25_42 118.5(12) . . ?
C21_42 C26_42 H26_42 120.8 . . ?
C25_42 C26_42 H26_42 120.8 . . ?
C25_42 C27_42 H27A_42 109.7 . . ?
C25_42 C27_42 H27B_42 109.7 . . ?
C25_42 C27_42 C28_42 109.8(2) . . ?
H27A_42 C27_42 H27B_42 108.2 . . ?
C28_42 C27_42 H27A_42 109.7 . . ?
C28_42 C27_42 H27B_42 109.7 . . ?
C27_42 C28_42 H28A_42 109.5 . . ?
C27_42 C28_42 H28B_42 109.5 . . ?
C27_42 C28_42 H28C_42 109.5 . . ?
H28A_42 C28_42 H28B_42 109.5 . . ?
H28A_42 C28_42 H28C_42 109.5 . . ?
H28B_42 C28_42 H28C_42 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1'_10 C2'_10 C3'_10 C4'_10 0(2) . . . . ?
S1'_10 C2'_10 C11'_10 C12'_10 -4(3) . . . . ?
S1'_10 C2'_10 C11'_10 C16'_10 173(2) . . . . ?
S1'_10 C5'_10 C21'_10 C22'_10 22(3) . . . . ?
S1'_10 C5'_10 C21'_10 C26'_10 -158(2) . . . . ?
C2'_10 S1'_10 C5'_10 C4'_10 -1(2) . . . . ?
C2'_10 S1'_10 C5'_10 C21'_10 174(3) . . . . ?
C2'_10 C3'_10 C4'_10 C5'_10 0(3) . . . . ?
C2'_10 C11'_10 C12'_10 C13'_10 175(3) . . . . ?
C2'_10 C11'_10 C16'_10 C15'_10 -176(3) . . . . ?
C3'_10 C2'_10 C11'_10 C12'_10 178(2) . . . . ?
C3'_10 C2'_10 C11'_10 C16'_10 -4(4) . . . . ?
C3'_10 C4'_10 C5'_10 S1'_10 1(3) . . . . ?
C3'_10 C4'_10 C5'_10 C21'_10 -173(3) . . . . ?
C4'_10 C5'_10 C21'_10 C22'_10 -165(3) . . . . ?
C4'_10 C5'_10 C21'_10 C26'_10 15(5) . . . . ?
C5'_10 S1'_10 C2'_10 C3'_10 0.6(15) . . . . ?
C5'_10 S1'_10 C2'_10 C11'_10 -178(2) . . . . ?
C5'_10 C21'_10 C22'_10 C23'_10 -178(3) . . . . ?
C5'_10 C21'_10 C26'_10 C25'_10 176(3) . . . . ?
C11'_10 C2'_10 C3'_10 C4'_10 177(3) . . . . ?
C11'_10 C12'_10 C13'_10 C14'_10 1(2) . . . . ?
C12'_10 C11'_10 C16'_10 C15'_10 2(4) . . . . ?
C12'_10 C13'_10 C14'_10 C15'_10 1(3) . . . . ?
C12'_10 C13'_10 C14'_10 C1_11 177(3) . . . . ?
C13'_10 C14'_10 C15'_10 C16'_10 -2(4) . . . . ?
C13'_10 C14'_10 C1_11 C2_11 145(4) . . . . ?
C14'_10 C15'_10 C16'_10 C11'_10 0(4) . . . . ?
C14'_10 C1_11 C2_11 C11_11 169(3) . . . . ?
C14'_10 C1_11 C2_11 C21_11 -14(7) . . . . ?
C15'_10 C14'_10 C1_11 C2_11 -39(5) . . . . ?
C16'_10 C11'_10 C12'_10 C13'_10 -3(3) . . . . ?
C21'_10 C22'_10 C23'_10 C24'_10 1(3) . . . . ?
C22'_10 C21'_10 C26'_10 C25'_10 -4(4) . . . . ?
C22'_10 C23'_10 C24'_10 C25'_10 -3(4) . . . . ?
C22'_10 C23'_10 C24'_10 C1_12 173(3) . . . . ?
C23'_10 C24'_10 C25'_10 C26'_10 1(4) . . . . ?
C23'_10 C24'_10 C1_12 C2_12 28(6) . . . . ?
C24'_10 C25'_10 C26'_10 C21'_10 3(4) . . . . ?
C24'_10 C1_12 C2_12 C11_12 15(7) . . . . ?
C24'_10 C1_12 C2_12 C21_12 -164(3) . . . . ?
C25'_10 C24'_10 C1_12 C2_12 -156(4) . . . . ?
C26'_10 C21'_10 C22'_10 C23'_10 2(2) . . . . ?
C1_11 C14'_10 C15'_10 C16'_10 -178(3) . . . . ?
C1_11 C2_11 C11_11 C12_11 -178(3) . . . . ?
C1_11 C2_11 C11_11 C16_11 0(6) . . . . ?
C1_11 C2_11 C21_11 C22_11 176(4) . . . . ?
C1_11 C2_11 C21_11 C26_11 -5(6) . . . . ?
C2_11 C11_11 C12_11 C13_11 177(3) . . . . ?
C2_11 C11_11 C12_11 C22_11 -1(3) . . . . ?
C2_11 C11_11 C16_11 C15_11 -174(3) . . . . ?
C2_11 C21_11 C22_11 C12_11 6(3) . . . . ?
C2_11 C21_11 C22_11 C23_11 -178(3) . . . . ?
C2_11 C21_11 C26_11 C25_11 176(3) . . . . ?
C11_11 C2_11 C21_11 C22_11 -7(3) . . . . ?
C11_11 C2_11 C21_11 C26_11 172(3) . . . . ?
C11_11 C12_11 C13_11 C14_11 -1(3) . . . . ?
C11_11 C12_11 C22_11 C21_11 -3(2) . . . . ?
C11_11 C12_11 C22_11 C23_11 -178(2) . . . . ?
C12_11 C11_11 C16_11 C15_11 4(4) . . . . ?
C12_11 C13_11 C14_11 C15_11 1(4) . . . . ?
C12_11 C22_11 C23_11 C24_11 174(3) . . . . ?
C13_11 C12_11 C22_11 C21_11 180(2) . . . . ?
C13_11 C12_11 C22_11 C23_11 4(4) . . . . ?
C13_11 C14_11 C15_11 C16_11 1(5) . . . . ?
C13_11 C14_11 C15_11 C17_11 171(3) . . . . ?
C14_11 C15_11 C16_11 C11_11 -4(4) . . . . ?
C14_11 C15_11 C17_11 C18_11 34(5) . . . . ?
C16_11 C11_11 C12_11 C13_11 -1(3) . . . . ?
C16_11 C11_11 C12_11 C22_11 -179(3) . . . . ?
C16_11 C15_11 C17_11 C18_11 -156(3) . . . . ?
C17_11 C15_11 C16_11 C11_11 -175(3) . . . . ?
C21_11 C2_11 C11_11 C12_11 5(3) . . . . ?
C21_11 C2_11 C11_11 C16_11 -178(3) . . . . ?
C21_11 C22_11 C23_11 C24_11 -1(3) . . . . ?
C22_11 C12_11 C13_11 C14_11 176(3) . . . . ?
C22_11 C21_11 C26_11 C25_11 -6(4) . . . . ?
C22_11 C23_11 C24_11 C25_11 2(4) . . . . ?
C23_11 C24_11 C25_11 C26_11 -6(4) . . . . ?
C23_11 C24_11 C25_11 C27_11 175(2) . . . . ?
C24_11 C25_11 C26_11 C21_11 7(4) . . . . ?
C24_11 C25_11 C27_11 C28_11 110(3) . . . . ?
C26_11 C21_11 C22_11 C12_11 -173(3) . . . . ?
C26_11 C21_11 C22_11 C23_11 3(3) . . . . ?
C26_11 C25_11 C27_11 C28_11 -69(4) . . . . ?
C27_11 C25_11 C26_11 C21_11 -174(2) . . . . ?
C1_12 C24'_10 C25'_10 C26'_10 -175(3) . . . . ?
C1_12 C2_12 C11_12 C12_12 -168(4) . . . . ?
C1_12 C2_12 C11_12 C16_12 12(6) . . . . ?
C1_12 C2_12 C21_12 C22_12 169(3) . . . . ?
C1_12 C2_12 C21_12 C26_12 -6(6) . . . . ?
C2_12 C11_12 C12_12 C13_12 180(3) . . . . ?
C2_12 C11_12 C12_12 C22_12 -7(3) . . . . ?
C2_12 C11_12 C16_12 C15_12 178(3) . . . . ?
C2_12 C21_12 C22_12 C12_12 6(3) . . . . ?
C2_12 C21_12 C22_12 C23_12 -175(3) . . . . ?
C2_12 C21_12 C26_12 C25_12 174(3) . . . . ?
C11_12 C2_12 C21_12 C22_12 -10(3) . . . . ?
C11_12 C2_12 C21_12 C26_12 175(3) . . . . ?
C11_12 C12_12 C13_12 C14_12 2(3) . . . . ?
C11_12 C12_12 C22_12 C21_12 0(2) . . . . ?
C11_12 C12_12 C22_12 C23_12 -178(2) . . . . ?
C12_12 C11_12 C16_12 C15_12 -2(4) . . . . ?
C12_12 C13_12 C14_12 C15_12 -1(4) . . . . ?
C12_12 C22_12 C23_12 C24_12 177(3) . . . . ?
C13_12 C12_12 C22_12 C21_12 173(2) . . . . ?
C13_12 C12_12 C22_12 C23_12 -6(4) . . . . ?
C13_12 C14_12 C15_12 C16_12 -1(5) . . . . ?
C13_12 C14_12 C15_12 C17_12 -174(3) . . . . ?
C14_12 C15_12 C16_12 C11_12 3(4) . . . . ?
C14_12 C15_12 C17_12 C18_12 -115(3) . . . . ?
C16_12 C11_12 C12_12 C13_12 0(3) . . . . ?
C16_12 C11_12 C12_12 C22_12 174(3) . . . . ?
C16_12 C15_12 C17_12 C18_12 72(4) . . . . ?
C17_12 C15_12 C16_12 C11_12 176(2) . . . . ?
C21_12 C2_12 C11_12 C12_12 10(3) . . . . ?
C21_12 C2_12 C11_12 C16_12 -170(3) . . . . ?
C21_12 C22_12 C23_12 C24_12 -1(2) . . . . ?
C22_12 C12_12 C13_12 C14_12 -170(3) . . . . ?
C22_12 C21_12 C26_12 C25_12 0(4) . . . . ?
C22_12 C23_12 C24_12 C25_12 3(4) . . . . ?
C23_12 C24_12 C25_12 C26_12 -3(4) . . . . ?
C23_12 C24_12 C25_12 C27_12 -177(2) . . . . ?
C24_12 C25_12 C26_12 C21_12 2(4) . . . . ?
C24_12 C25_12 C27_12 C28_12 108(3) . . . . ?
C26_12 C21_12 C22_12 C12_12 -178(3) . . . . ?
C26_12 C21_12 C22_12 C23_12 0(3) . . . . ?
C26_12 C25_12 C27_12 C28_12 -66(3) . . . . ?
C27_12 C25_12 C26_12 C21_12 176(2) . . . . ?
S1'_20 C2'_20 C3'_20 C4'_20 1(2) . . . . ?
S1'_20 C2'_20 C11'_20 C12'_20 -4(4) . . . . ?
S1'_20 C2'_20 C11'_20 C16'_20 177(2) . . . . ?
S1'_20 C5'_20 C21'_20 C22'_20 18(4) . . . . ?
S1'_20 C5'_20 C21'_20 C26'_20 -155(3) . . . . ?
C2'_20 S1'_20 C5'_20 C4'_20 -3(3) . . . . ?
C2'_20 S1'_20 C5'_20 C21'_20 177(3) . . . . ?
C2'_20 C3'_20 C4'_20 C5'_20 -4(4) . . . . ?
C2'_20 C11'_20 C12'_20 C13'_20 179(3) . . . . ?
C2'_20 C11'_20 C16'_20 C15'_20 -180(3) . . . . ?
C3'_20 C2'_20 C11'_20 C12'_20 -180(2) . . . . ?
C3'_20 C2'_20 C11'_20 C16'_20 1(4) . . . . ?
C3'_20 C4'_20 C5'_20 S1'_20 5(4) . . . . ?
C3'_20 C4'_20 C5'_20 C21'_20 -176(4) . . . . ?
C4'_20 C5'_20 C21'_20 C22'_20 -162(4) . . . . ?
C4'_20 C5'_20 C21'_20 C26'_20 26(6) . . . . ?
C5'_20 S1'_20 C2'_20 C3'_20 0.9(17) . . . . ?
C5'_20 S1'_20 C2'_20 C11'_20 -176(3) . . . . ?
C5'_20 C21'_20 C22'_20 C23'_20 -174(3) . . . . ?
C5'_20 C21'_20 C26'_20 C25'_20 176(3) . . . . ?
C11'_20 C2'_20 C3'_20 C4'_20 178(4) . . . . ?
C11'_20 C12'_20 C13'_20 C14'_20 0(3) . . . . ?
C12'_20 C11'_20 C16'_20 C15'_20 1(4) . . . . ?
C12'_20 C13'_20 C14'_20 C15'_20 2(4) . . . . ?
C12'_20 C13'_20 C14'_20 C1_21 179(3) . . . . ?
C13'_20 C14'_20 C15'_20 C16'_20 -2(4) . . . . ?
C13'_20 C14'_20 C1_21 C2_21 141(4) . . . . ?
C14'_20 C15'_20 C16'_20 C11'_20 1(5) . . . . ?
C14'_20 C1_21 C2_21 C11_21 169(3) . . . . ?
C14'_20 C1_21 C2_21 C21_21 -15(7) . . . . ?
C15'_20 C14'_20 C1_21 C2_21 -42(5) . . . . ?
C16'_20 C11'_20 C12'_20 C13'_20 -2(3) . . . . ?
C21'_20 C22'_20 C23'_20 C24'_20 0(3) . . . . ?
C22'_20 C21'_20 C26'_20 C25'_20 3(4) . . . . ?
C22'_20 C23'_20 C24'_20 C25'_20 0(4) . . . . ?
C22'_20 C23'_20 C24'_20 C1_22 175(3) . . . . ?
C23'_20 C24'_20 C25'_20 C26'_20 1(5) . . . . ?
C23'_20 C24'_20 C1_22 C2_22 32(6) . . . . ?
C24'_20 C25'_20 C26'_20 C21'_20 -3(5) . . . . ?
C24'_20 C1_22 C2_22 C11_22 12(8) . . . . ?
C24'_20 C1_22 C2_22 C21_22 -165(4) . . . . ?
C25'_20 C24'_20 C1_22 C2_22 -153(4) . . . . ?
C26'_20 C21'_20 C22'_20 C23'_20 -1(3) . . . . ?
C1_21 C14'_20 C15'_20 C16'_20 -179(3) . . . . ?
C1_21 C2_21 C11_21 C12_21 -176(3) . . . . ?
C1_21 C2_21 C11_21 C16_21 0(6) . . . . ?
C1_21 C2_21 C21_21 C22_21 178(4) . . . . ?
C1_21 C2_21 C21_21 C26_21 -4(6) . . . . ?
C2_21 C11_21 C12_21 C13_21 175(3) . . . . ?
C2_21 C11_21 C12_21 C22_21 -6(3) . . . . ?
C2_21 C11_21 C16_21 C15_21 -170(3) . . . . ?
C2_21 C21_21 C22_21 C12_21 2(3) . . . . ?
C2_21 C21_21 C22_21 C23_21 -180(3) . . . . ?
C2_21 C21_21 C26_21 C25_21 177(3) . . . . ?
C11_21 C2_21 C21_21 C22_21 -6(3) . . . . ?
C11_21 C2_21 C21_21 C26_21 172(3) . . . . ?
C11_21 C12_21 C13_21 C14_21 1(3) . . . . ?
C11_21 C12_21 C22_21 C21_21 2(3) . . . . ?
C11_21 C12_21 C22_21 C23_21 -175(2) . . . . ?
C12_21 C11_21 C16_21 C15_21 5(4) . . . . ?
C12_21 C13_21 C14_21 C15_21 -5(4) . . . . ?
C12_21 C22_21 C23_21 C24_21 178(4) . . . . ?
C13_21 C12_21 C22_21 C21_21 -178(2) . . . . ?
C13_21 C12_21 C22_21 C23_21 4(4) . . . . ?
C13_21 C14_21 C15_21 C16_21 8(5) . . . . ?
C13_21 C14_21 C15_21 C17_21 -169(3) . . . . ?
C14_21 C15_21 C16_21 C11_21 -8(5) . . . . ?
C14_21 C15_21 C17_21 C18_21 88(4) . . . . ?
C16_21 C11_21 C12_21 C13_21 -2(3) . . . . ?
C16_21 C11_21 C12_21 C22_21 178(3) . . . . ?
C16_21 C15_21 C17_21 C18_21 -90(4) . . . . ?
C17_21 C15_21 C16_21 C11_21 169(2) . . . . ?
C21_21 C2_21 C11_21 C12_21 7(3) . . . . ?
C21_21 C2_21 C11_21 C16_21 -177(3) . . . . ?
C21_21 C22_21 C23_21 C24_21 0(3) . . . . ?
C22_21 C12_21 C13_21 C14_21 -178(3) . . . . ?
C22_21 C21_21 C26_21 C25_21 -5(4) . . . . ?
C22_21 C23_21 C24_21 C25_21 1(5) . . . . ?
C23_21 C24_21 C25_21 C26_21 -4(6) . . . . ?
C23_21 C24_21 C25_21 C27_21 177(3) . . . . ?
C24_21 C25_21 C26_21 C21_21 6(5) . . . . ?
C24_21 C25_21 C27_21 C28_21 92(4) . . . . ?
C26_21 C21_21 C22_21 C12_21 -176(3) . . . . ?
C26_21 C21_21 C22_21 C23_21 2(3) . . . . ?
C26_21 C25_21 C27_21 C28_21 -88(4) . . . . ?
C27_21 C25_21 C26_21 C21_21 -175(2) . . . . ?
C1_22 C24'_20 C25'_20 C26'_20 -173(3) . . . . ?
C1_22 C2_22 C11_22 C12_22 -169(4) . . . . ?
C1_22 C2_22 C11_22 C16_22 15(7) . . . . ?
C1_22 C2_22 C21_22 C22_22 167(3) . . . . ?
C1_22 C2_22 C21_22 C26_22 -4(6) . . . . ?
C2_22 C11_22 C12_22 C13_22 -179(3) . . . . ?
C2_22 C11_22 C12_22 C22_22 -3(3) . . . . ?
C2_22 C11_22 C16_22 C15_22 -179(4) . . . . ?
C2_22 C21_22 C22_22 C12_22 9(3) . . . . ?
C2_22 C21_22 C22_22 C23_22 -173(3) . . . . ?
C2_22 C21_22 C26_22 C25_22 174(4) . . . . ?
C11_22 C2_22 C21_22 C22_22 -11(3) . . . . ?
C11_22 C2_22 C21_22 C26_22 179(3) . . . . ?
C11_22 C12_22 C13_22 C14_22 0(3) . . . . ?
C11_22 C12_22 C22_22 C21_22 -4(3) . . . . ?
C11_22 C12_22 C22_22 C23_22 179(2) . . . . ?
C12_22 C11_22 C16_22 C15_22 5(5) . . . . ?
C12_22 C13_22 C14_22 C15_22 -1(5) . . . . ?
C12_22 C22_22 C23_22 C24_22 177(4) . . . . ?
C13_22 C12_22 C22_22 C21_22 172(2) . . . . ?
C13_22 C12_22 C22_22 C23_22 -6(5) . . . . ?
C13_22 C14_22 C15_22 C16_22 4(6) . . . . ?
C13_22 C14_22 C15_22 C17_22 -177(3) . . . . ?
C14_22 C15_22 C16_22 C11_22 -6(5) . . . . ?
C14_22 C15_22 C17_22 C18_22 -113(5) . . . . ?
C16_22 C11_22 C12_22 C13_22 -2(3) . . . . ?
C16_22 C11_22 C12_22 C22_22 174(3) . . . . ?
C16_22 C15_22 C17_22 C18_22 66(5) . . . . ?
C17_22 C15_22 C16_22 C11_22 175(3) . . . . ?
C21_22 C2_22 C11_22 C12_22 8(4) . . . . ?
C21_22 C2_22 C11_22 C16_22 -168(4) . . . . ?
C21_22 C22_22 C23_22 C24_22 -1(3) . . . . ?
C22_22 C12_22 C13_22 C14_22 -175(4) . . . . ?
C22_22 C21_22 C26_22 C25_22 4(4) . . . . ?
C22_22 C23_22 C24_22 C25_22 -1(5) . . . . ?
C23_22 C24_22 C25_22 C26_22 4(5) . . . . ?
C23_22 C24_22 C25_22 C27_22 179(3) . . . . ?
C24_22 C25_22 C26_22 C21_22 -6(5) . . . . ?
C24_22 C25_22 C27_22 C28_22 114(4) . . . . ?
C26_22 C21_22 C22_22 C12_22 -179(3) . . . . ?
C26_22 C21_22 C22_22 C23_22 -1(3) . . . . ?
C26_22 C25_22 C27_22 C28_22 -71(4) . . . . ?
C27_22 C25_22 C26_22 C21_22 179(2) . . . . ?
S1'_30 C2'_30 C3'_30 C4'_30 0(2) . . . . ?
S1'_30 C2'_30 C11'_30 C12'_30 20(3) . . . . ?
S1'_30 C2'_30 C11'_30 C16'_30 -151(2) . . . . ?
S1'_30 C5'_30 C21'_30 C22'_30 -24(3) . . . . ?
S1'_30 C5'_30 C21'_30 C26'_30 157(2) . . . . ?
C2'_30 S1'_30 C5'_30 C4'_30 -1(2) . . . . ?
C2'_30 S1'_30 C5'_30 C21'_30 180(2) . . . . ?
C2'_30 C3'_30 C4'_30 C5'_30 0(3) . . . . ?
C2'_30 C11'_30 C12'_30 C13'_30 -175(3) . . . . ?
C2'_30 C11'_30 C16'_30 C15'_30 176(3) . . . . ?
C3'_30 C2'_30 C11'_30 C12'_30 -170(2) . . . . ?
C3'_30 C2'_30 C11'_30 C16'_30 18(4) . . . . ?
C3'_30 C4'_30 C5'_30 S1'_30 1(3) . . . . ?
C3'_30 C4'_30 C5'_30 C21'_30 -180(3) . . . . ?
C4'_30 C5'_30 C21'_30 C22'_30 156(2) . . . . ?
C4'_30 C5'_30 C21'_30 C26'_30 -22(4) . . . . ?
C5'_30 S1'_30 C2'_30 C3'_30 0.6(14) . . . . ?
C5'_30 S1'_30 C2'_30 C11'_30 172(2) . . . . ?
C5'_30 C21'_30 C22'_30 C23'_30 -179(2) . . . . ?
C5'_30 C21'_30 C26'_30 C25'_30 -180(2) . . . . ?
C11'_30 C2'_30 C3'_30 C4'_30 -171(3) . . . . ?
C11'_30 C12'_30 C13'_30 C14'_30 0(3) . . . . ?
C12'_30 C11'_30 C16'_30 C15'_30 4(4) . . . . ?
C12'_30 C13'_30 C14'_30 C15'_30 2(4) . . . . ?
C12'_30 C13'_30 C14'_30 C1_31 171(3) . . . . ?
C13'_30 C14'_30 C15'_30 C16'_30 -1(5) . . . . ?
C13'_30 C14'_30 C1_31 C2_31 51(6) . . . . ?
C14'_30 C15'_30 C16'_30 C11'_30 -2(5) . . . . ?
C14'_30 C1_31 C2_31 C11_31 9(7) . . . . ?
C14'_30 C1_31 C2_31 C21_31 -177(4) . . . . ?
C15'_30 C14'_30 C1_31 C2_31 -139(4) . . . . ?
C16'_30 C11'_30 C12'_30 C13'_30 -3(3) . . . . ?
C21'_30 C22'_30 C23'_30 C24'_30 1(2) . . . . ?
C22'_30 C21'_30 C26'_30 C25'_30 2(3) . . . . ?
C22'_30 C23'_30 C24'_30 C25'_30 -2(3) . . . . ?
C22'_30 C23'_30 C24'_30 C1_32 177(2) . . . . ?
C23'_30 C24'_30 C25'_30 C26'_30 4(4) . . . . ?
C23'_30 C24'_30 C1_32 C2_32 144(4) . . . . ?
C24'_30 C25'_30 C26'_30 C21'_30 -4(4) . . . . ?
C24'_30 C1_32 C2_32 C11_32 177(3) . . . . ?
C24'_30 C1_32 C2_32 C21_32 -14(7) . . . . ?
C25'_30 C24'_30 C1_32 C2_32 -36(5) . . . . ?
C26'_30 C21'_30 C22'_30 C23'_30 0(2) . . . . ?
C1_31 C14'_30 C15'_30 C16'_30 -171(3) . . . . ?
C1_31 C2_31 C11_31 C12_31 176(4) . . . . ?
C1_31 C2_31 C11_31 C16_31 1(7) . . . . ?
C1_31 C2_31 C21_31 C22_31 -178(3) . . . . ?
C1_31 C2_31 C21_31 C26_31 2(6) . . . . ?
C2_31 C11_31 C12_31 C13_31 -176(3) . . . . ?
C2_31 C11_31 C12_31 C22_31 1(3) . . . . ?
C2_31 C11_31 C16_31 C15_31 175(3) . . . . ?
C2_31 C21_31 C22_31 C12_31 4(3) . . . . ?
C2_31 C21_31 C22_31 C23_31 -179(3) . . . . ?
C2_31 C21_31 C26_31 C25_31 178(4) . . . . ?
C11_31 C2_31 C21_31 C22_31 -3(3) . . . . ?
C11_31 C2_31 C21_31 C26_31 177(3) . . . . ?
C11_31 C12_31 C13_31 C14_31 -2(3) . . . . ?
C11_31 C12_31 C22_31 C21_31 -3(3) . . . . ?
C11_31 C12_31 C22_31 C23_31 180(2) . . . . ?
C12_31 C11_31 C16_31 C15_31 1(4) . . . . ?
C12_31 C13_31 C14_31 C15_31 4(4) . . . . ?
C12_31 C22_31 C23_31 C24_31 177(3) . . . . ?
C13_31 C12_31 C22_31 C21_31 174(2) . . . . ?
C13_31 C12_31 C22_31 C23_31 -3(4) . . . . ?
C13_31 C14_31 C15_31 C16_31 -4(4) . . . . ?
C13_31 C14_31 C15_31 C17_31 -178(2) . . . . ?
C14_31 C15_31 C16_31 C11_31 1(4) . . . . ?
C14_31 C15_31 C17_31 C18_31 -119(3) . . . . ?
C16_31 C11_31 C12_31 C13_31 -1(3) . . . . ?
C16_31 C11_31 C12_31 C22_31 176(3) . . . . ?
C16_31 C15_31 C17_31 C18_31 67(3) . . . . ?
C17_31 C15_31 C16_31 C11_31 176(2) . . . . ?
C21_31 C2_31 C11_31 C12_31 1(3) . . . . ?
C21_31 C2_31 C11_31 C16_31 -173(3) . . . . ?
C21_31 C22_31 C23_31 C24_31 0(3) . . . . ?
C22_31 C12_31 C13_31 C14_31 -178(3) . . . . ?
C22_31 C21_31 C26_31 C25_31 -1(5) . . . . ?
C22_31 C23_31 C24_31 C25_31 -1(4) . . . . ?
C23_31 C24_31 C25_31 C26_31 0(5) . . . . ?
C23_31 C24_31 C25_31 C27_31 -177(3) . . . . ?
C24_31 C25_31 C26_31 C21_31 1(5) . . . . ?
C24_31 C25_31 C27_31 C28_31 -80(4) . . . . ?
C26_31 C21_31 C22_31 C12_31 -176(3) . . . . ?
C26_31 C21_31 C22_31 C23_31 1(3) . . . . ?
C26_31 C25_31 C27_31 C28_31 103(4) . . . . ?
C27_31 C25_31 C26_31 C21_31 178(3) . . . . ?
C1_32 C24'_30 C25'_30 C26'_30 -176(3) . . . . ?
C1_32 C2_32 C11_32 C12_32 177(3) . . . . ?
C1_32 C2_32 C11_32 C16_32 -5(6) . . . . ?
C1_32 C2_32 C21_32 C22_32 -176(4) . . . . ?
C1_32 C2_32 C21_32 C26_32 2(7) . . . . ?
C2_32 C11_32 C12_32 C13_32 178(3) . . . . ?
C2_32 C11_32 C12_32 C22_32 -3(3) . . . . ?
C2_32 C11_32 C16_32 C15_32 -178(3) . . . . ?
C2_32 C21_32 C22_32 C12_32 4(3) . . . . ?
C2_32 C21_32 C22_32 C23_32 177(3) . . . . ?
C2_32 C21_32 C26_32 C25_32 -175(3) . . . . ?
C11_32 C2_32 C21_32 C22_32 -6(3) . . . . ?
C11_32 C2_32 C21_32 C26_32 172(3) . . . . ?
C11_32 C12_32 C13_32 C14_32 1(3) . . . . ?
C11_32 C12_32 C22_32 C21_32 -1(3) . . . . ?
C11_32 C12_32 C22_32 C23_32 -172(2) . . . . ?
C12_32 C11_32 C16_32 C15_32 0(4) . . . . ?
C12_32 C13_32 C14_32 C15_32 -2(4) . . . . ?
C12_32 C22_32 C23_32 C24_32 171(3) . . . . ?
C13_32 C12_32 C22_32 C21_32 178(3) . . . . ?
C13_32 C12_32 C22_32 C23_32 7(4) . . . . ?
C13_32 C14_32 C15_32 C16_32 2(5) . . . . ?
C13_32 C14_32 C15_32 C17_32 176(3) . . . . ?
C14_32 C15_32 C16_32 C11_32 -1(5) . . . . ?
C14_32 C15_32 C17_32 C18_32 -20(5) . . . . ?
C16_32 C11_32 C12_32 C13_32 0(3) . . . . ?
C16_32 C11_32 C12_32 C22_32 179(3) . . . . ?
C16_32 C15_32 C17_32 C18_32 155(3) . . . . ?
C17_32 C15_32 C16_32 C11_32 -175(3) . . . . ?
C21_32 C2_32 C11_32 C12_32 5(3) . . . . ?
C21_32 C2_32 C11_32 C16_32 -177(3) . . . . ?
C21_32 C22_32 C23_32 C24_32 1(3) . . . . ?
C22_32 C12_32 C13_32 C14_32 -178(3) . . . . ?
C22_32 C21_32 C26_32 C25_32 3(4) . . . . ?
C22_32 C23_32 C24_32 C25_32 -2(5) . . . . ?
C23_32 C24_32 C25_32 C26_32 4(5) . . . . ?
C23_32 C24_32 C25_32 C27_32 -176(3) . . . . ?
C24_32 C25_32 C26_32 C21_32 -4(5) . . . . ?
C24_32 C25_32 C27_32 C28_32 92(4) . . . . ?
C26_32 C21_32 C22_32 C12_32 -173(3) . . . . ?
C26_32 C21_32 C22_32 C23_32 -1(3) . . . . ?
C26_32 C25_32 C27_32 C28_32 -88(3) . . . . ?
C27_32 C25_32 C26_32 C21_32 176(2) . . . . ?
S1'_40 C2'_40 C3'_40 C4'_40 0.6(19) . . . . ?
S1'_40 C2'_40 C11'_40 C12'_40 18(3) . . . . ?
S1'_40 C2'_40 C11'_40 C16'_40 -156(2) . . . . ?
S1'_40 C5'_40 C21'_40 C22'_40 -26(3) . . . . ?
S1'_40 C5'_40 C21'_40 C26'_40 159(2) . . . . ?
C2'_40 S1'_40 C5'_40 C4'_40 1(2) . . . . ?
C2'_40 S1'_40 C5'_40 C21'_40 -177(2) . . . . ?
C2'_40 C3'_40 C4'_40 C5'_40 0(3) . . . . ?
C2'_40 C11'_40 C12'_40 C13'_40 -174(3) . . . . ?
C2'_40 C11'_40 C16'_40 C15'_40 173(3) . . . . ?
C3'_40 C2'_40 C11'_40 C12'_40 -166(2) . . . . ?
C3'_40 C2'_40 C11'_40 C16'_40 19(4) . . . . ?
C3'_40 C4'_40 C5'_40 S1'_40 0(3) . . . . ?
C3'_40 C4'_40 C5'_40 C21'_40 177(3) . . . . ?
C4'_40 C5'_40 C21'_40 C22'_40 157(3) . . . . ?
C4'_40 C5'_40 C21'_40 C26'_40 -18(4) . . . . ?
C5'_40 S1'_40 C2'_40 C3'_40 -0.8(15) . . . . ?
C5'_40 S1'_40 C2'_40 C11'_40 176(2) . . . . ?
C5'_40 C21'_40 C22'_40 C23'_40 -176(3) . . . . ?
C5'_40 C21'_40 C26'_40 C25'_40 178(3) . . . . ?
C11'_40 C2'_40 C3'_40 C4'_40 -175(3) . . . . ?
C11'_40 C12'_40 C13'_40 C14'_40 0(3) . . . . ?
C12'_40 C11'_40 C16'_40 C15'_40 -2(4) . . . . ?
C12'_40 C13'_40 C14'_40 C15'_40 2(4) . . . . ?
C12'_40 C13'_40 C14'_40 C1_41 173(3) . . . . ?
C13'_40 C14'_40 C15'_40 C16'_40 -4(4) . . . . ?
C13'_40 C14'_40 C1_41 C2_41 45(6) . . . . ?
C14'_40 C15'_40 C16'_40 C11'_40 4(4) . . . . ?
C14'_40 C1_41 C2_41 C11_41 17(7) . . . . ?
C14'_40 C1_41 C2_41 C21_41 -171(3) . . . . ?
C15'_40 C14'_40 C1_41 C2_41 -145(4) . . . . ?
C16'_40 C11'_40 C12'_40 C13'_40 0(2) . . . . ?
C21'_40 C22'_40 C23'_40 C24'_40 -2(3) . . . . ?
C22'_40 C21'_40 C26'_40 C25'_40 3(3) . . . . ?
C22'_40 C23'_40 C24'_40 C25'_40 3(4) . . . . ?
C22'_40 C23'_40 C24'_40 C1_42 177(2) . . . . ?
C23'_40 C24'_40 C25'_40 C26'_40 -1(4) . . . . ?
C23'_40 C24'_40 C1_42 C2_42 146(4) . . . . ?
C24'_40 C25'_40 C26'_40 C21'_40 -2(4) . . . . ?
C24'_40 C1_42 C2_42 C11_42 174(3) . . . . ?
C24'_40 C1_42 C2_42 C21_42 -14(7) . . . . ?
C25'_40 C24'_40 C1_42 C2_42 -40(6) . . . . ?
C26'_40 C21'_40 C22'_40 C23'_40 -1(2) . . . . ?
C1_41 C14'_40 C15'_40 C16'_40 -175(3) . . . . ?
C1_41 C2_41 C11_41 C12_41 171(4) . . . . ?
C1_41 C2_41 C11_41 C16_41 -6(7) . . . . ?
C1_41 C2_41 C21_41 C22_41 -174(3) . . . . ?
C1_41 C2_41 C21_41 C26_41 8(6) . . . . ?
C2_41 C11_41 C12_41 C13_41 -178(3) . . . . ?
C2_41 C11_41 C12_41 C22_41 4(3) . . . . ?
C2_41 C11_41 C16_41 C15_41 177(3) . . . . ?
C2_41 C21_41 C22_41 C12_41 3(3) . . . . ?
C2_41 C21_41 C22_41 C23_41 -178(3) . . . . ?
C2_41 C21_41 C26_41 C25_41 176(4) . . . . ?
C11_41 C2_41 C21_41 C22_41 -1(3) . . . . ?
C11_41 C2_41 C21_41 C26_41 -179(4) . . . . ?
C11_41 C12_41 C13_41 C14_41 1(3) . . . . ?
C11_41 C12_41 C22_41 C21_41 -4(3) . . . . ?
C11_41 C12_41 C22_41 C23_41 177(2) . . . . ?
C12_41 C11_41 C16_41 C15_41 1(4) . . . . ?
C12_41 C13_41 C14_41 C15_41 0(4) . . . . ?
C12_41 C22_41 C23_41 C24_41 178(4) . . . . ?
C13_41 C12_41 C22_41 C21_41 178(3) . . . . ?
C13_41 C12_41 C22_41 C23_41 0(4) . . . . ?
C13_41 C14_41 C15_41 C16_41 0(4) . . . . ?
C13_41 C14_41 C15_41 C17_41 -179(2) . . . . ?
C14_41 C15_41 C16_41 C11_41 0(4) . . . . ?
C14_41 C15_41 C17_41 C18_41 -118(3) . . . . ?
C16_41 C11_41 C12_41 C13_41 -1(3) . . . . ?
C16_41 C11_41 C12_41 C22_41 -179(3) . . . . ?
C16_41 C15_41 C17_41 C18_41 63(3) . . . . ?
C17_41 C15_41 C16_41 C11_41 179(2) . . . . ?
C21_41 C2_41 C11_41 C12_41 -2(3) . . . . ?
C21_41 C2_41 C11_41 C16_41 -179(3) . . . . ?
C21_41 C22_41 C23_41 C24_41 0(3) . . . . ?
C22_41 C12_41 C13_41 C14_41 178(3) . . . . ?
C22_41 C21_41 C26_41 C25_41 -2(5) . . . . ?
C22_41 C23_41 C24_41 C25_41 3(5) . . . . ?
C23_41 C24_41 C25_41 C26_41 -5(6) . . . . ?
C23_41 C24_41 C25_41 C27_41 177(4) . . . . ?
C24_41 C25_41 C26_41 C21_41 5(6) . . . . ?
C24_41 C25_41 C27_41 C28_41 6(6) . . . . ?
C26_41 C21_41 C22_41 C12_41 -179(3) . . . . ?
C26_41 C21_41 C22_41 C23_41 0(3) . . . . ?
C26_41 C25_41 C27_41 C28_41 -172(4) . . . . ?
C27_41 C25_41 C26_41 C21_41 -177(3) . . . . ?
C1_42 C24'_40 C25'_40 C26'_40 -175(3) . . . . ?
C1_42 C2_42 C11_42 C12_42 174(3) . . . . ?
C1_42 C2_42 C11_42 C16_42 -7(6) . . . . ?
C1_42 C2_42 C21_42 C22_42 -174(4) . . . . ?
C1_42 C2_42 C21_42 C26_42 3(8) . . . . ?
C2_42 C11_42 C12_42 C13_42 179(3) . . . . ?
C2_42 C11_42 C12_42 C22_42 0(3) . . . . ?
C2_42 C11_42 C16_42 C15_42 178(3) . . . . ?
C2_42 C21_42 C22_42 C12_42 2(3) . . . . ?
C2_42 C21_42 C22_42 C23_42 177(3) . . . . ?
C2_42 C21_42 C26_42 C25_42 -174(4) . . . . ?
C11_42 C2_42 C21_42 C22_42 -2(4) . . . . ?
C11_42 C2_42 C21_42 C26_42 175(3) . . . . ?
C11_42 C12_42 C13_42 C14_42 -1(3) . . . . ?
C11_42 C12_42 C22_42 C21_42 -1(3) . . . . ?
C11_42 C12_42 C22_42 C23_42 -176(2) . . . . ?
C12_42 C11_42 C16_42 C15_42 -3(4) . . . . ?
C12_42 C13_42 C14_42 C15_42 4(5) . . . . ?
C12_42 C22_42 C23_42 C24_42 174(3) . . . . ?
C13_42 C12_42 C22_42 C21_42 180(2) . . . . ?
C13_42 C12_42 C22_42 C23_42 5(5) . . . . ?
C13_42 C14_42 C15_42 C16_42 -6(5) . . . . ?
C13_42 C14_42 C15_42 C17_42 178(3) . . . . ?
C14_42 C15_42 C16_42 C11_42 6(5) . . . . ?
C14_42 C15_42 C17_42 C18_42 -20(5) . . . . ?
C16_42 C11_42 C12_42 C13_42 0(3) . . . . ?
C16_42 C11_42 C12_42 C22_42 -179(3) . . . . ?
C16_42 C15_42 C17_42 C18_42 165(3) . . . . ?
C17_42 C15_42 C16_42 C11_42 -179(3) . . . . ?
C21_42 C2_42 C11_42 C12_42 1(4) . . . . ?
C21_42 C2_42 C11_42 C16_42 180(3) . . . . ?
C21_42 C22_42 C23_42 C24_42 0(3) . . . . ?
C22_42 C12_42 C13_42 C14_42 178(3) . . . . ?
C22_42 C21_42 C26_42 C25_42 2(4) . . . . ?
C22_42 C23_42 C24_42 C25_42 -1(5) . . . . ?
C23_42 C24_42 C25_42 C26_42 3(5) . . . . ?
C23_42 C24_42 C25_42 C27_42 -179(2) . . . . ?
C24_42 C25_42 C26_42 C21_42 -3(5) . . . . ?
C24_42 C25_42 C27_42 C28_42 97(3) . . . . ?
C26_42 C21_42 C22_42 C12_42 -176(3) . . . . ?
C26_42 C21_42 C22_42 C23_42 0(3) . . . . ?
C26_42 C25_42 C27_42 C28_42 -85(4) . . . . ?
C27_42 C25_42 C26_42 C21_42 178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_ATOM007_k787c307_80k_17runs 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: No anisotropic ADPs in the structure model. This simplification was
 applied because of complex statical disorder of the whole structure as well
 as absence of certain number of alternative occupancies.
;
_vrf_THETM01_k787c307_80k_17runs 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No observed reflections above 1.15Ang despite high-brite CuKa X-ray
 source and high exposition time (upto 120s/deg was tested).
;
_vrf_PLAT089_k787c307_80k_17runs 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.36 Note  
RESPONSE:  No observable reflections above 1.15Ang due to abnormally high
 statical disorder (Ueq >=0.055 at 80K!, no certain alternative occupancies).
 Number of independent parameters was redused via set of restraints
 and constraints.
;
_vrf_PLAT201_k787c307_80k_17runs 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         53 Report
RESPONSE: All atoms were refined isotropically due to heavy disorder and low
 data/parameters ratio.
;
_vrf_PLAT202_k787c307_80k_17runs 
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         53 Check 
RESPONSE: All atoms were refined isotropically due to heavy disorder and low
 data/parameters ratio. (This is also main residues!)
;
# end Validation Reply Form
####################################################################### 
# 
# 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_C8-BFMPT_80K
_database_code_depnum_ccdc_archive 'CCDC 2059087'
loop_
_audit_author_name
_audit_author_address
'Vladislav Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38.827 H45.418 S0.533, C36.755 H45.686 S0.467'
_chemical_formula_sum            'C76 H92 S'
_chemical_formula_weight         1037.55
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.6172(4)
_cell_length_b                   56.654(4)
_cell_length_c                   19.3396(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.715(2)
_cell_angle_gamma                90
_cell_volume                     6151.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      38.05
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8506.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 2.00 0.0390
0.00 2.00 -1.00 0.0150
0.00 -1.00 0.00 0.0070
0.00 1.00 0.00 0.0170
-2.00 -2.00 -1.00 0.0380
2.00 2.00 1.00 0.0680
0.00 -1.00 1.00 0.0040

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        40.140
_diffrn_reflns_theta_max         40.140
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, PHOTON-III CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;
 Data collection was performed in XRD Facility of NIIC SB RAS.
 Sample code k753antrcnc313tol_80k.
;
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2597
_reflns_number_total             3766
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     881
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1573
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.5500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4883
_refine_ls_wR_factor_ref         0.5528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15_11-C17_11 = C17_11-C18_11 = C18_11-C19_11 = C19_11-C1A_11 = C1A_11-C1B_11
 = C1B_11-C1C_11 = C1C_11-C1D_11 = C1D_11-C1E_11
 C15_12-C17_12 = C17_12-C18_12 = C18_12-C19_12 = C19_12-C1A_12 = C1A_12-C1B_12
 = C1B_12-C1C_12 = C1C_12-C1D_12 = C1D_12-C1E_12
 C15_21-C17_21 = C17_21-C18_21 = C18_21-C19_21 = C19_21-C1A_21 = C1A_21-C1B_21
 = C1B_21-C1C_21 = C1C_21-C1D_21 = C1D_21-C1E_21
 C15_22-C17_22 = C17_22-C18_22 = C18_22-C19_22 = C19_22-C1A_22 = C1A_22-C1B_22
 = C1B_22-C1C_22 = C1C_22-C1D_22 = C1D_22-C1E_22
 1.54 with sigma of 0.001
 C25_11-C27_11 = C27_11-C28_11 = C28_11-C29_11 = C29_11-C2A_11 = C2A_11-C2B_11
 = C2B_11-C2C_11 = C2C_11-C2D_11 = C2D_11-C2E_11
 C25_12-C27_12 = C27_12-C28_12 = C28_12-C29_12 = C29_12-C2A_12 = C2A_12-C2B_12
 = C2B_12-C2C_12 = C2C_12-C2D_12 = C2D_12-C2E_12
 C25_21-C27_21 = C27_21-C28_21 = C28_21-C29_21 = C29_21-C2A_21 = C2A_21-C2B_21
 = C2B_21-C2C_21 = C2C_21-C2D_21 = C2D_21-C2E_21
 C25_22-C27_22 = C27_22-C28_22 = C28_22-C29_22 = C29_22-C2A_22 = C2A_22-C2B_22
 = C2B_22-C2C_22 = C2C_22-C2D_22 = C2D_22-C2E_22
 1.54 with sigma of 0.001
 C15_11-C18_11 = C17_11-C19_11 = C18_11-C1A_11 = C19_11-C1B_11 = C1A_11-C1C_11
 = C1B_11-C1D_11 = C1C_11-C1E_11
 C15_12-C18_12 = C17_12-C19_12 = C18_12-C1A_12 = C19_12-C1B_12 = C1A_12-C1C_12
 = C1B_12-C1D_12 = C1C_12-C1E_12
 C15_21-C18_21 = C17_21-C19_21 = C18_21-C1A_21 = C19_21-C1B_21 = C1A_21-C1C_21
 = C1B_21-C1D_21 = C1C_21-C1E_21
 C15_22-C18_22 = C17_22-C19_22 = C18_22-C1A_22 = C19_22-C1B_22 = C1A_22-C1C_22
 = C1B_22-C1D_22 = C1C_22-C1E_22
 2.52 with sigma of 0.002
 C25_11-C28_11 = C27_11-C29_11 = C28_11-C2A_11 = C29_11-C2B_11 = C2A_11-C2C_11
 = C2B_11-C2D_11 = C2C_11-C2E_11
 C25_12-C28_12 = C27_12-C29_12 = C28_12-C2A_12 = C29_12-C2B_12 = C2A_12-C2C_12
 = C2B_12-C2D_12 = C2C_12-C2E_12
 C25_21-C28_21 = C27_21-C29_21 = C28_21-C2A_21 = C29_21-C2B_21 = C2A_21-C2C_21
 = C2B_21-C2D_21 = C2C_21-C2E_21
 C25_22-C28_22 = C27_22-C29_22 = C28_22-C2A_22 = C29_22-C2B_22 = C2A_22-C2C_22
 = C2B_22-C2D_22 = C2C_22-C2E_22
 2.52 with sigma of 0.002
 S1'_10-C2'_10 \\sim S1'_10-C5'_10
 S1'_20-C2'_20 \\sim S1'_20-C5'_20
 with sigma of 0.02
 C2'_10-C3'_10 \\sim C4'_10-C5'_10
 C2'_20-C3'_20 \\sim C4'_20-C5'_20
 with sigma of 0.02
 C3'_10-C4'_10
 C3'_20-C4'_20
 with sigma of 0.02
 C11'_10-C12'_10 \\sim C21'_10-C22'_10
 C11'_20-C12'_20 \\sim C21'_20-C22'_20
 with sigma of 0.02
 C13'_10-C12'_10 \\sim C23'_10-C22'_10
 C13'_20-C12'_20 \\sim C23'_20-C22'_20
 with sigma of 0.02
 C13'_10-C14'_10 \\sim C23'_10-C24'_10
 C13'_20-C14'_20 \\sim C23'_20-C24'_20
 with sigma of 0.02
 C15'_10-C14'_10 \\sim C25'_10-C24'_10
 C15'_20-C14'_20 \\sim C25'_20-C24'_20
 with sigma of 0.02
 C15'_10-C16'_10 \\sim C25'_10-C26'_10
 C15'_20-C16'_20 \\sim C25'_20-C26'_20
 with sigma of 0.02
 C11'_10-C16'_10 \\sim C21'_10-C26'_10
 C11'_20-C16'_20 \\sim C21'_20-C26'_20
 with sigma of 0.02
 C11'_10-C13'_10 \\sim C11'_10-C15'_10 \\sim C21'_10-C23'_10 \\sim
C21'_10-C25'_10
 C11'_20-C13'_20 \\sim C11'_20-C15'_20 \\sim C21'_20-C23'_20 \\sim
C21'_20-C25'_20
 with sigma of 0.02
 C14'_10-C12'_10 \\sim C14'_10-C16'_10 \\sim C24'_10-C22'_10 \\sim
C24'_10-C26'_10
 C14'_20-C12'_20 \\sim C14'_20-C16'_20 \\sim C24'_20-C22'_20 \\sim
C24'_20-C26'_20
 with sigma of 0.02
 C11'_10-C14'_10 \\sim C21'_10-C24'_10
 C11'_20-C14'_20 \\sim C21'_20-C24'_20
 with sigma of 0.02
 C12'_10-C15'_10 \\sim C22'_10-C25'_10
 C12'_20-C15'_20 \\sim C22'_20-C25'_20
 with sigma of 0.02
 C12'_10-C16'_10 \\sim C22'_10-C26'_10
 C12'_20-C16'_20 \\sim C22'_20-C26'_20
 with sigma of 0.02
 C13'_10-C15'_10 \\sim C23'_10-C25'_10
 C13'_20-C15'_20 \\sim C23'_20-C25'_20
 with sigma of 0.02
 C13'_10-C16'_10 \\sim C23'_10-C26'_10
 C13'_20-C16'_20 \\sim C23'_20-C26'_20
 with sigma of 0.02
 C1_11-C2_11
 C1_12-C2_12
 C1_21-C2_21
 C1_22-C2_22
 with sigma of 0.02
 C12_11-C22_11
 C12_12-C22_12
 C12_21-C22_21
 C12_22-C22_22
 with sigma of 0.02
 C2_11-C11_11 \\sim C2_11-C21_11
 C2_12-C11_12 \\sim C2_12-C21_12
 C2_21-C11_21 \\sim C2_21-C21_21
 C2_22-C11_22 \\sim C2_22-C21_22
 with sigma of 0.02
 C11_11-C12_11 \\sim C21_11-C22_11
 C11_12-C12_12 \\sim C21_12-C22_12
 C11_21-C12_21 \\sim C21_21-C22_21
 C11_22-C12_22 \\sim C21_22-C22_22
 with sigma of 0.02
 C13_11-C12_11 \\sim C23_11-C22_11
 C13_12-C12_12 \\sim C23_12-C22_12
 C13_21-C12_21 \\sim C23_21-C22_21
 C13_22-C12_22 \\sim C23_22-C22_22
 with sigma of 0.02
 C13_11-C14_11 \\sim C23_11-C24_11
 C13_12-C14_12 \\sim C23_12-C24_12
 C13_21-C14_21 \\sim C23_21-C24_21
 C13_22-C14_22 \\sim C23_22-C24_22
 with sigma of 0.02
 C15_11-C14_11 \\sim C25_11-C24_11
 C15_12-C14_12 \\sim C25_12-C24_12
 C15_21-C14_21 \\sim C25_21-C24_21
 C15_22-C14_22 \\sim C25_22-C24_22
 with sigma of 0.02
 C15_11-C16_11 \\sim C25_11-C26_11
 C15_12-C16_12 \\sim C25_12-C26_12
 C15_21-C16_21 \\sim C25_21-C26_21
 C15_22-C16_22 \\sim C25_22-C26_22
 with sigma of 0.02
 C11_11-C16_11 \\sim C21_11-C26_11
 C11_12-C16_12 \\sim C21_12-C26_12
 C11_21-C16_21 \\sim C21_21-C26_21
 C11_22-C16_22 \\sim C21_22-C26_22
 with sigma of 0.02
 C2_11-C12_11 \\sim C2_11-C22_11
 C2_12-C12_12 \\sim C2_12-C22_12
 C2_21-C12_21 \\sim C2_21-C22_21
 C2_22-C12_22 \\sim C2_22-C22_22
 with sigma of 0.02
 C11_11-C22_11 \\sim C21_11-C12_11
 C11_12-C22_12 \\sim C21_12-C12_12
 C11_21-C22_21 \\sim C21_21-C12_21
 C11_22-C22_22 \\sim C21_22-C12_22
 with sigma of 0.02
 C11_11-C21_11
 C11_12-C21_12
 C11_21-C21_21
 C11_22-C21_22
 with sigma of 0.02
 C11_11-C13_11 \\sim C21_11-C23_11
 C11_12-C13_12 \\sim C21_12-C23_12
 C11_21-C13_21 \\sim C21_21-C23_21
 C11_22-C13_22 \\sim C21_22-C23_22
 with sigma of 0.02
 C11_11-C14_11 \\sim C21_11-C24_11
 C11_12-C14_12 \\sim C21_12-C24_12
 C11_21-C14_21 \\sim C21_21-C24_21
 C11_22-C14_22 \\sim C21_22-C24_22
 with sigma of 0.02
 C11_11-C15_11 \\sim C21_11-C25_11
 C11_12-C15_12 \\sim C21_12-C25_12
 C11_21-C15_21 \\sim C21_21-C25_21
 C11_22-C15_22 \\sim C21_22-C25_22
 with sigma of 0.02
 C12_11-C14_11 \\sim C22_11-C24_11
 C12_12-C14_12 \\sim C22_12-C24_12
 C12_21-C14_21 \\sim C22_21-C24_21
 C12_22-C14_22 \\sim C22_22-C24_22
 with sigma of 0.02
 C12_11-C15_11 \\sim C22_11-C25_11
 C12_12-C15_12 \\sim C22_12-C25_12
 C12_21-C15_21 \\sim C22_21-C25_21
 C12_22-C15_22 \\sim C22_22-C25_22
 with sigma of 0.02
 C12_11-C16_11 \\sim C22_11-C26_11
 C12_12-C16_12 \\sim C22_12-C26_12
 C12_21-C16_21 \\sim C22_21-C26_21
 C12_22-C16_22 \\sim C22_22-C26_22
 with sigma of 0.02
 C13_11-C15_11 \\sim C23_11-C25_11
 C13_12-C15_12 \\sim C23_12-C25_12
 C13_21-C15_21 \\sim C23_21-C25_21
 C13_22-C15_22 \\sim C23_22-C25_22
 with sigma of 0.02
 C13_11-C16_11 \\sim C23_11-C26_11
 C13_12-C16_12 \\sim C23_12-C26_12
 C13_21-C16_21 \\sim C23_21-C26_21
 C13_22-C16_22 \\sim C23_22-C26_22
 with sigma of 0.02
 C14_11-C16_11 \\sim C24_11-C26_11
 C14_12-C16_12 \\sim C24_12-C26_12
 C14_21-C16_21 \\sim C24_21-C26_21
 C14_22-C16_22 \\sim C24_22-C26_22
 with sigma of 0.02
3. Restrained planarity
 C11'_10, C12'_10, C13'_10, C14'_10, C15'_10, C16'_10
 C11'_20, C12'_20, C13'_20, C14'_20, C15'_20, C16'_20
 with sigma of 0.1
 C21'_10, C22'_10, C23'_10, C24'_10, C25'_10, C26'_10
 C21'_20, C22'_20, C23'_20, C24'_20, C25'_20, C26'_20
 with sigma of 0.1
 S1'_10, C2'_10, C3'_10, C4'_10, C5'_10
 S1'_20, C2'_20, C3'_20, C4'_20, C5'_20
 with sigma of 0.1
 C11_11, C12_11, C13_11, C14_11, C15_11, C16_11
 C11_12, C12_12, C13_12, C14_12, C15_12, C16_12
 C11_21, C12_21, C13_21, C14_21, C15_21, C16_21
 C11_22, C12_22, C13_22, C14_22, C15_22, C16_22
 with sigma of 0.1
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11
 C21_12, C22_12, C23_12, C24_12, C25_12, C26_12
 C21_21, C22_21, C23_21, C24_21, C25_21, C26_21
 C21_22, C22_22, C23_22, C24_22, C25_22, C26_22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C15_11 \\sim C17_11 \\sim C18_11 \\sim C19_11 \\sim C1A_11 \\sim C1B_11 \\sim
C1C_11 \\sim C1D_11 \\sim C1E_11 \\sim C15_12 \\sim C17_12 \\sim C18_12 \\sim
C19_12 \\sim C1A_12 \\sim C1B_12 \\sim C1C_12 \\sim C1D_12 \\sim C1E_12 \\sim
C15_21 \\sim C17_21 \\sim C18_21 \\sim C19_21 \\sim C1A_21 \\sim C1B_21 \\sim
C1C_21 \\sim C1D_21 \\sim C1E_21 \\sim C15_22 \\sim C17_22 \\sim C18_22 \\sim
C19_22 \\sim C1A_22 \\sim C1B_22 \\sim C1C_22 \\sim C1D_22 \\sim C1E_22: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C25_11 \\sim C27_11 \\sim C28_11 \\sim C29_11 \\sim C2A_11 \\sim C2B_11 \\sim
C2C_11 \\sim C2D_11 \\sim C2E_11 \\sim C25_12 \\sim C27_12 \\sim C28_12 \\sim
C29_12 \\sim C2A_12 \\sim C2B_12 \\sim C2C_12 \\sim C2D_12 \\sim C2E_12 \\sim
C25_21 \\sim C27_21 \\sim C28_21 \\sim C29_21 \\sim C2A_21 \\sim C2B_21 \\sim
C2C_21 \\sim C2D_21 \\sim C2E_21 \\sim C25_22 \\sim C27_22 \\sim C28_22 \\sim
C29_22 \\sim C2A_22 \\sim C2B_22 \\sim C2C_22 \\sim C2D_22 \\sim C2E_22: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C19_11) = Uiso(C19_21)
Uiso(C27_11) = Uiso(C27_21)
Uiso(C28_11) = Uiso(C28_21)
Uiso(C29_11) = Uiso(C29_21)
Uiso(C2A_11) = Uiso(C2A_21)
Uiso(C2B_11) = Uiso(C2B_21)
Uiso(C2C_11) = Uiso(C2C_21)
Uiso(C2D_11) = Uiso(C2D_21)
Uiso(C2E_11) = Uiso(C2E_21)
Uiso(C1B_12) = Uiso(C1A_22)
Uiso(C1E_12) = Uiso(C1C_22)
Uiso(C2E_12) = Uiso(C2E_22)
5. Others
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=1-FVAR(1)
 Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(C11')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(H26')=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=1-FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(5)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB)
6.b Me refined with riding coordinates:
 C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,
 H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,
 H2EB,H2EC)
6.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'), C15'(H15'), C16'(H16'),
 C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1), C13(H13), C14(H14),
 C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13), C14(H14), C16(H16),
 C23(H23), C24(H24), C26(H26), C3'(H3'), C4'(H4'), C12'(H12'), C13'(H13'),
 C15'(H15'), C16'(H16'), C22'(H22'), C23'(H23'), C25'(H25'), C26'(H26'), C1(H1),
  C13(H13), C14(H14), C16(H16), C23(H23), C24(H24), C26(H26), C1(H1), C13(H13),
 C14(H14), C16(H16), C23(H23), C24(H24), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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'_10 S 0.2922(15) 0.69126(14) 0.7738(4) 0.120(3) Uiso 0.533(9) 1 d D . P A 1
C2'_10 C 0.174(4) 0.6715(4) 0.7154(10) 0.093(8) Uiso 0.533(9) 1 d D . P A 1
C3'_10 C -0.028(4) 0.6822(4) 0.6879(13) 0.103(9) Uiso 0.533(9) 1 d D . P A 1
H3'_10 H -0.1253 0.6742 0.6545 0.124 Uiso 0.533(9) 1 calc R U P A 1
C4'_10 C -0.088(4) 0.7049(4) 0.7097(12) 0.105(9) Uiso 0.533(9) 1 d D . P A 1
H4'_10 H -0.2238 0.7137 0.6945 0.126 Uiso 0.533(9) 1 calc R U P A 1
C5'_10 C 0.083(4) 0.7123(4) 0.7564(12) 0.100(9) Uiso 0.533(9) 1 d D . P A 1
C11'_10 C 0.264(4) 0.6487(3) 0.7047(11) 0.097(8) Uiso 0.533(9) 1 d D . P A 1
C12'_10 C 0.478(4) 0.6424(4) 0.7323(10) 0.123(10) Uiso 0.533(9) 1 d D . P A 1
H12'_10 H 0.5536 0.6526 0.7650 0.147 Uiso 0.533(9) 1 calc R U P A 1
C13'_10 C 0.594(3) 0.6211(4) 0.7149(12) 0.115(10) Uiso 0.533(9) 1 d D . P A 1
H13'_10 H 0.7458 0.6175 0.7352 0.138 Uiso 0.533(9) 1 calc R U P A 1
C14'_10 C 0.490(4) 0.6056(3) 0.6692(14) 0.102(12) Uiso 0.533(9) 1 d D . P A 1
C15'_10 C 0.273(4) 0.6116(4) 0.6421(13) 0.109(12) Uiso 0.533(9) 1 d D . P A 1
H15'_10 H 0.1892 0.6007 0.6132 0.131 Uiso 0.533(9) 1 calc R U P A 1
C16'_10 C 0.169(4) 0.6340(4) 0.6560(13) 0.104(12) Uiso 0.533(9) 1 d D . P A 1
H16'_10 H 0.0301 0.6387 0.6305 0.125 Uiso 0.533(9) 1 calc R U P A 1
C21'_10 C 0.092(4) 0.7345(3) 0.7946(12) 0.127(9) Uiso 0.533(9) 1 d D . P A 1
C22'_10 C 0.289(3) 0.7420(3) 0.8284(10) 0.113(8) Uiso 0.533(9) 1 d D . P A 1
H22'_10 H 0.4242 0.7319 0.8300 0.135 Uiso 0.533(9) 1 calc R U P A 1
C23'_10 C 0.305(4) 0.7644(4) 0.8622(12) 0.154(10) Uiso 0.533(9) 1 d D . P A 1
H23'_10 H 0.4473 0.7689 0.8864 0.185 Uiso 0.533(9) 1 calc R U P A 1
C24'_10 C 0.116(4) 0.7793(3) 0.8597(11) 0.104(7) Uiso 0.533(9) 1 d D . P A 1
C25'_10 C -0.086(4) 0.7716(4) 0.8297(14) 0.143(10) Uiso 0.533(9) 1 d D . P A 1
H25'_10 H -0.2266 0.7809 0.8319 0.172 Uiso 0.533(9) 1 calc R U P A 1
C26'_10 C -0.094(4) 0.7493(4) 0.7940(12) 0.134(9) Uiso 0.533(9) 1 d D . P A 1
H26'_10 H -0.2364 0.7449 0.7693 0.161 Uiso 0.533(9) 1 calc R U P A 1
C1_11 C 0.601(4) 0.5856(5) 0.6367(16) 0.094(12) Uiso 0.533(9) 1 d D . P A 1
H1_11 H 0.5265 0.5806 0.5945 0.113 Uiso 0.533(9) 1 calc R U P A 1
C2_11 C 0.795(4) 0.5728(5) 0.6572(10) 0.094(11) Uiso 0.533(9) 1 d D . P A 1
C11_11 C 0.931(3) 0.5704(4) 0.7244(8) 0.092(10) Uiso 0.533(9) 1 d D . P A 1
C12_11 C 1.130(3) 0.5556(3) 0.7115(8) 0.092(9) Uiso 0.533(9) 1 d D . P A 1
C13_11 C 1.284(4) 0.5505(4) 0.7674(10) 0.124(12) Uiso 0.533(9) 1 d D . P A 1
H13_11 H 1.4225 0.5412 0.7597 0.149 Uiso 0.533(9) 1 calc R U P A 1
C14_11 C 1.242(4) 0.5584(4) 0.8334(10) 0.124(11) Uiso 0.533(9) 1 d D . P A 1
H14_11 H 1.3402 0.5532 0.8713 0.149 Uiso 0.533(9) 1 calc R U P A 1
C15_11 C 1.060(4) 0.5737(3) 0.8442(7) 0.109(9) Uiso 0.533(9) 1 d D U P A 1
C16_11 C 0.900(3) 0.5788(3) 0.7886(9) 0.082(8) Uiso 0.533(9) 1 d D . P A 1
H16_11 H 0.7654 0.5885 0.7967 0.099 Uiso 0.533(9) 1 calc R U P A 1
C17_11 C 1.049(4) 0.5842(3) 0.9175(7) 0.174(15) Uiso 0.533(9) 1 d D U P A 1
H17A_11 H 0.8916 0.5809 0.9370 0.209 Uiso 0.533(9) 1 calc R U P A 1
H17B_11 H 1.1727 0.5768 0.9480 0.209 Uiso 0.533(9) 1 calc R U P A 1
C18_11 C 1.090(2) 0.6111(2) 0.9146(13) 0.148(13) Uiso 0.416(19) 1 d D U P A 1
H18A_11 H 1.0281 0.6186 0.9567 0.178 Uiso 0.416(19) 1 calc R U P A 1
H18B_11 H 1.0033 0.6178 0.8739 0.178 Uiso 0.416(19) 1 calc R U P A 1
C19_11 C 1.358(2) 0.6163(2) 0.9098(19) 0.148(6) Uiso 0.416(19) 1 d D U P A 1
H19A_11 H 1.4483 0.6071 0.9454 0.177 Uiso 0.416(19) 1 calc R U P A 1
H19B_11 H 1.4137 0.6114 0.8638 0.177 Uiso 0.416(19) 1 calc R U P A 1
C1A_11 C 1.404(3) 0.64282(19) 0.921(2) 0.180(15) Uiso 0.416(19) 1 d D U P A 1
H1AA_11 H 1.3358 0.6479 0.9649 0.216 Uiso 0.416(19) 1 calc R U P A 1
H1AB_11 H 1.3258 0.6519 0.8827 0.216 Uiso 0.416(19) 1 calc R U P A 1
C1B_11 C 1.674(3) 0.6477(3) 0.9223(17) 0.207(18) Uiso 0.416(19) 1 d D U P A 1
H1BA_11 H 1.7607 0.6337 0.9408 0.249 Uiso 0.416(19) 1 calc R U P A 1
H1BB_11 H 1.7274 0.6507 0.8748 0.249 Uiso 0.416(19) 1 calc R U P A 1
C1C_11 C 1.730(5) 0.6693(3) 0.9683(11) 0.27(3) Uiso 0.416(19) 1 d D U P A 1
H1CA_11 H 1.8680 0.6658 0.9997 0.327 Uiso 0.416(19) 1 calc R U P A 1
H1CB_11 H 1.5916 0.6730 0.9969 0.327 Uiso 0.416(19) 1 calc R U P A 1
C1D_11 C 1.787(7) 0.6907(3) 0.9227(11) 0.182(16) Uiso 0.416(19) 1 d D U P A 1
H1DA_11 H 1.8883 0.6857 0.8842 0.218 Uiso 0.416(19) 1 calc R U P A 1
H1DB_11 H 1.6380 0.6974 0.9026 0.218 Uiso 0.416(19) 1 calc R U P A 1
C1E_11 C 1.919(7) 0.7096(4) 0.9664(18) 0.21(2) Uiso 0.416(19) 1 d D U P A 1
H1EA_11 H 1.9550 0.7232 0.9372 0.318 Uiso 0.416(19) 1 calc R U P A 1
H1EB_11 H 1.8180 0.7147 1.0041 0.318 Uiso 0.416(19) 1 calc R U P A 1
H1EC_11 H 2.0677 0.7030 0.9858 0.318 Uiso 0.416(19) 1 calc R U P A 1
C21_11 C 0.907(3) 0.5561(4) 0.6074(9) 0.097(10) Uiso 0.533(9) 1 d D . P A 1
C22_11 C 1.116(3) 0.5475(3) 0.6412(7) 0.081(9) Uiso 0.533(9) 1 d D . P A 1
C23_11 C 1.267(3) 0.5335(4) 0.6025(10) 0.092(11) Uiso 0.533(9) 1 d D . P A 1
H23_11 H 1.4112 0.5278 0.6233 0.111 Uiso 0.533(9) 1 calc R U P A 1
C24_11 C 1.211(3) 0.5276(3) 0.5347(9) 0.061(8) Uiso 0.533(9) 1 d D . P A 1
H24_11 H 1.3113 0.5170 0.5110 0.073 Uiso 0.533(9) 1 calc R U P A 1
C25_11 C 1.015(3) 0.5365(4) 0.5011(6) 0.074(8) Uiso 0.533(9) 1 d D U P A 1
C26_11 C 0.859(3) 0.5510(4) 0.5405(9) 0.069(9) Uiso 0.533(9) 1 d D . P A 1
H26_11 H 0.7180 0.5571 0.5189 0.083 Uiso 0.533(9) 1 calc R U P A 1
C27_11 C 0.919(3) 0.5298(4) 0.4283(6) 0.101(4) Uiso 0.533(9) 1 d D U P A 1
H27A_11 H 0.8726 0.5443 0.4025 0.121 Uiso 0.533(9) 1 calc R U P A 1
H27B_11 H 0.7761 0.5197 0.4322 0.121 Uiso 0.533(9) 1 calc R U P A 1
C28_11 C 1.112(4) 0.5164(5) 0.3890(6) 0.108(4) Uiso 0.316(17) 1 d D U P A 1
H28A_11 H 1.1132 0.4996 0.4031 0.129 Uiso 0.316(17) 1 calc R U P A 1
H28B_11 H 1.2702 0.5232 0.4006 0.129 Uiso 0.316(17) 1 calc R U P A 1
C29_11 C 1.060(5) 0.5183(3) 0.3106(5) 0.100(4) Uiso 0.316(17) 1 d D U P A 1
H29A_11 H 0.8859 0.5189 0.3013 0.120 Uiso 0.316(17) 1 calc R U P A 1
H29B_11 H 1.1306 0.5330 0.2927 0.120 Uiso 0.316(17) 1 calc R U P A 1
C2A_11 C 1.166(5) 0.4969(4) 0.2735(6) 0.115(4) Uiso 0.316(17) 1 d D U P A 1
H2AA_11 H 1.1221 0.4822 0.2977 0.138 Uiso 0.316(17) 1 calc R U P A 1
H2AB_11 H 1.3422 0.4980 0.2745 0.138 Uiso 0.316(17) 1 calc R U P A 1
C2B_11 C 1.072(3) 0.4960(5) 0.1980(7) 0.126(5) Uiso 0.316(17) 1 d D U P A 1
H2BA_11 H 0.9349 0.4850 0.1941 0.152 Uiso 0.316(17) 1 calc R U P A 1
H2BB_11 H 1.0159 0.5118 0.1835 0.152 Uiso 0.316(17) 1 calc R U P A 1
C2C_11 C 1.270(4) 0.4877(8) 0.1505(6) 0.128(5) Uiso 0.316(17) 1 d D U P A 1
H2CA_11 H 1.4146 0.4974 0.1588 0.154 Uiso 0.316(17) 1 calc R U P A 1
H2CB_11 H 1.3114 0.4710 0.1611 0.154 Uiso 0.316(17) 1 calc R U P A 1
C2D_11 C 1.186(5) 0.4899(8) 0.0743(6) 0.140(6) Uiso 0.316(17) 1 d D U P A 1
H2DA_11 H 1.1601 0.5067 0.0625 0.168 Uiso 0.316(17) 1 calc R U P A 1
H2DB_11 H 1.0332 0.4814 0.0670 0.168 Uiso 0.316(17) 1 calc R U P A 1
C2E_11 C 1.375(6) 0.4793(8) 0.0271(8) 0.156(7) Uiso 0.316(17) 1 d D U P A 1
H2EA_11 H 1.3202 0.4807 -0.0214 0.234 Uiso 0.316(17) 1 calc R U P A 1
H2EB_11 H 1.5252 0.4878 0.0340 0.234 Uiso 0.316(17) 1 calc R U P A 1
H2EC_11 H 1.3986 0.4626 0.0385 0.234 Uiso 0.316(17) 1 calc R U P A 1
C1_12 C 0.128(5) 0.8013(4) 0.8897(12) 0.131(9) Uiso 0.533(9) 1 d D . P A 1
H1_12 H 0.2626 0.8103 0.8766 0.157 Uiso 0.533(9) 1 calc R U P A 1
C2_12 C -0.013(4) 0.8126(3) 0.9340(12) 0.113(8) Uiso 0.533(9) 1 d D . P A 1
C11_12 C -0.017(3) 0.8381(3) 0.9526(10) 0.118(8) Uiso 0.533(9) 1 d D . P A 1
C12_12 C -0.225(3) 0.8420(3) 0.9898(9) 0.107(8) Uiso 0.533(9) 1 d D . P A 1
C13_12 C -0.277(3) 0.8655(3) 1.0069(9) 0.127(8) Uiso 0.533(9) 1 d D . P A 1
H13_12 H -0.4192 0.8689 1.0305 0.153 Uiso 0.533(9) 1 calc R U P A 1
C14_12 C -0.126(4) 0.8838(3) 0.9901(12) 0.122(10) Uiso 0.533(9) 1 d D . P A 1
H14_12 H -0.1600 0.8994 1.0048 0.147 Uiso 0.533(9) 1 calc R U P A 1
C15_12 C 0.069(3) 0.8797(3) 0.9530(7) 0.121(8) Uiso 0.533(9) 1 d D U P A 1
C16_12 C 0.124(3) 0.8558(4) 0.9349(12) 0.115(9) Uiso 0.533(9) 1 d D . P A 1
H16_12 H 0.2625 0.8526 0.9096 0.138 Uiso 0.533(9) 1 calc R U P A 1
C17_12 C 0.244(3) 0.8994(3) 0.9329(6) 0.128(9) Uiso 0.533(9) 1 d D U P A 1
H17A_12 H 0.2146 0.9137 0.9607 0.153 Uiso 0.533(9) 1 calc R U P A 1
H17B_12 H 0.4096 0.8941 0.9427 0.153 Uiso 0.533(9) 1 calc R U P A 1
C18_12 C 0.210(3) 0.9051(3) 0.8554(6) 0.140(9) Uiso 0.565(15) 1 d D U P A 1
H18A_12 H 0.2238 0.8905 0.8279 0.167 Uiso 0.565(15) 1 calc R U P A 1
H18B_12 H 0.0494 0.9118 0.8465 0.167 Uiso 0.565(15) 1 calc R U P A 1
C19_12 C 0.401(3) 0.9230(4) 0.8336(5) 0.174(11) Uiso 0.565(15) 1 d D U P A 1
H19A_12 H 0.5612 0.9162 0.8423 0.209 Uiso 0.565(15) 1 calc R U P A 1
H19B_12 H 0.3875 0.9376 0.8614 0.209 Uiso 0.565(15) 1 calc R U P A 1
C1A_12 C 0.365(3) 0.9288(4) 0.7562(6) 0.181(12) Uiso 0.565(15) 1 d D U P A 1
H1AA_12 H 0.3669 0.9141 0.7288 0.217 Uiso 0.565(15) 1 calc R U P A 1
H1AB_12 H 0.2093 0.9366 0.7481 0.217 Uiso 0.565(15) 1 calc R U P A 1
C1B_12 C 0.566(3) 0.9453(4) 0.7332(6) 0.236(12) Uiso 0.565(15) 1 d D U P A 1
H1BA_12 H 0.5567 0.9605 0.7579 0.283 Uiso 0.565(15) 1 calc R U P A 1
H1BB_12 H 0.7229 0.9381 0.7448 0.283 Uiso 0.565(15) 1 calc R U P A 1
C1C_12 C 0.543(4) 0.9495(3) 0.6546(6) 0.192(12) Uiso 0.565(15) 1 d D U P A 1
H1CA_12 H 0.6819 0.9586 0.6390 0.231 Uiso 0.565(15) 1 calc R U P A 1
H1CB_12 H 0.3974 0.9588 0.6438 0.231 Uiso 0.565(15) 1 calc R U P A 1
C1D_12 C 0.529(3) 0.9257(4) 0.6164(11) 0.237(16) Uiso 0.565(15) 1 d D U P A 1
H1DA_12 H 0.4101 0.9154 0.6380 0.285 Uiso 0.565(15) 1 calc R U P A 1
H1DB_12 H 0.4786 0.9283 0.5675 0.285 Uiso 0.565(15) 1 calc R U P A 1
C1E_12 C 0.775(4) 0.9136(4) 0.620(2) 0.248(12) Uiso 0.565(15) 1 d D U P A 1
H1EA_12 H 0.7653 0.8984 0.5952 0.372 Uiso 0.565(15) 1 calc R U P A 1
H1EB_12 H 0.8921 0.9237 0.5977 0.372 Uiso 0.565(15) 1 calc R U P A 1
H1EC_12 H 0.8237 0.9109 0.6680 0.372 Uiso 0.565(15) 1 calc R U P A 1
C21_12 C -0.210(3) 0.8011(3) 0.9727(11) 0.122(9) Uiso 0.533(9) 1 d D . P A 1
C22_12 C -0.335(3) 0.8198(3) 1.0048(11) 0.155(11) Uiso 0.533(9) 1 d D . P A 1
C23_12 C -0.522(4) 0.8138(3) 1.0461(12) 0.127(9) Uiso 0.533(9) 1 d D . P A 1
H23_12 H -0.6075 0.8260 1.0686 0.152 Uiso 0.533(9) 1 calc R U P A 1
C24_12 C -0.590(4) 0.7905(4) 1.0557(13) 0.164(11) Uiso 0.533(9) 1 d D . P A 1
H24_12 H -0.7193 0.7869 1.0843 0.197 Uiso 0.533(9) 1 calc R U P A 1
C25_12 C -0.471(4) 0.7727(3) 1.0244(10) 0.148(9) Uiso 0.533(9) 1 d D U P A 1
C26_12 C -0.270(4) 0.7787(3) 0.9847(12) 0.131(8) Uiso 0.533(9) 1 d D . P A 1
H26_12 H -0.1759 0.7664 0.9662 0.158 Uiso 0.533(9) 1 calc R U P A 1
C27_12 C -0.569(4) 0.7487(3) 1.0480(11) 0.207(13) Uiso 0.533(9) 1 d D U P A 1
H27A_12 H -0.7431 0.7499 1.0537 0.248 Uiso 0.533(9) 1 calc R U P A 1
H27B_12 H -0.5390 0.7366 1.0125 0.248 Uiso 0.533(9) 1 calc R U P A 1
C28_12 C -0.447(4) 0.7415(3) 1.1172(9) 0.225(14) Uiso 0.594(19) 1 d D U P A 1
H28A_12 H -0.2791 0.7469 1.1184 0.270 Uiso 0.594(19) 1 calc R U P A 1
H28B_12 H -0.5288 0.7491 1.1560 0.270 Uiso 0.594(19) 1 calc R U P A 1
C29_12 C -0.455(3) 0.7144(3) 1.1253(14) 0.29(2) Uiso 0.594(19) 1 d D U P A 1
H29A_12 H -0.3373 0.7094 1.1614 0.346 Uiso 0.594(19) 1 calc R U P A 1
H29B_12 H -0.4145 0.7068 1.0812 0.346 Uiso 0.594(19) 1 calc R U P A 1
C2A_12 C -0.707(3) 0.7068(3) 1.1459(14) 0.276(18) Uiso 0.594(19) 1 d D U P A 1
H2AA_12 H -0.8223 0.7102 1.1076 0.332 Uiso 0.594(19) 1 calc R U P A 1
H2AB_12 H -0.7549 0.7158 1.1871 0.332 Uiso 0.594(19) 1 calc R U P A 1
C2B_12 C -0.708(4) 0.6802(3) 1.1621(12) 0.270(18) Uiso 0.594(19) 1 d D U P A 1
H2BA_12 H -0.8639 0.6756 1.1805 0.325 Uiso 0.594(19) 1 calc R U P A 1
H2BB_12 H -0.6838 0.6711 1.1191 0.325 Uiso 0.594(19) 1 calc R U P A 1
C2C_12 C -0.508(6) 0.6743(3) 1.2156(16) 0.34(2) Uiso 0.594(19) 1 d D U P A 1
H2CA_12 H -0.5424 0.6819 1.2603 0.404 Uiso 0.594(19) 1 calc R U P A 1
H2CB_12 H -0.3546 0.6806 1.1996 0.404 Uiso 0.594(19) 1 calc R U P A 1
C2D_12 C -0.490(5) 0.6474(3) 1.2253(19) 0.36(3) Uiso 0.594(19) 1 d D U P A 1
H2DA_12 H -0.6359 0.6414 1.2469 0.437 Uiso 0.594(19) 1 calc R U P A 1
H2DB_12 H -0.4762 0.6396 1.1797 0.437 Uiso 0.594(19) 1 calc R U P A 1
C2E_12 C -0.271(5) 0.6414(4) 1.2716(16) 0.269(16) Uiso 0.594(19) 1 d D U P A 1
H2EA_12 H -0.2601 0.6242 1.2777 0.404 Uiso 0.594(19) 1 calc R U P A 1
H2EB_12 H -0.1265 0.6471 1.2499 0.404 Uiso 0.594(19) 1 calc R U P A 1
H2EC_12 H -0.2859 0.6489 1.3169 0.404 Uiso 0.594(19) 1 calc R U P A 1
S1'_20 S 0.3630(13) 0.69616(13) 0.7502(4) 0.092(3) Uiso 0.467(9) 1 d D . P A 2
C2'_20 C 0.220(4) 0.6769(4) 0.6947(12) 0.108(11) Uiso 0.467(9) 1 d D . P A 2
C3'_20 C 0.018(5) 0.6861(5) 0.6639(14) 0.106(10) Uiso 0.467(9) 1 d D . P A 2
H3'_20 H -0.0853 0.6783 0.6314 0.127 Uiso 0.467(9) 1 calc R U P A 2
C4'_20 C -0.008(5) 0.7089(4) 0.6891(12) 0.096(9) Uiso 0.467(9) 1 d D . P A 2
H4'_20 H -0.1387 0.7184 0.6736 0.116 Uiso 0.467(9) 1 calc R U P A 2
C5'_20 C 0.157(4) 0.7177(4) 0.7364(13) 0.090(9) Uiso 0.467(9) 1 d D . P A 2
C11'_20 C 0.326(4) 0.6530(3) 0.6829(11) 0.072(8) Uiso 0.467(9) 1 d D . P A 2
C12'_20 C 0.539(3) 0.6457(3) 0.7091(9) 0.072(7) Uiso 0.467(9) 1 d D . P A 2
H12'_20 H 0.6251 0.6559 0.7398 0.086 Uiso 0.467(9) 1 calc R U P A 2
C13'_20 C 0.640(3) 0.6235(3) 0.6928(12) 0.086(9) Uiso 0.467(9) 1 d D . P A 2
H13'_20 H 0.7902 0.6191 0.7127 0.103 Uiso 0.467(9) 1 calc R U P A 2
C14'_20 C 0.524(4) 0.6084(3) 0.6490(14) 0.073(10) Uiso 0.467(9) 1 d D . P A 2
C15'_20 C 0.309(4) 0.6153(4) 0.6230(13) 0.087(11) Uiso 0.467(9) 1 d D . P A 2
H15'_20 H 0.2236 0.6051 0.5921 0.104 Uiso 0.467(9) 1 calc R U P A 2
C16'_20 C 0.208(4) 0.6375(5) 0.6412(15) 0.114(16) Uiso 0.467(9) 1 d D . P A 2
H16'_20 H 0.0543 0.6415 0.6233 0.137 Uiso 0.467(9) 1 calc R U P A 2
C21'_20 C 0.172(4) 0.7405(3) 0.7703(10) 0.078(7) Uiso 0.467(9) 1 d D . P A 2
C22'_20 C 0.378(4) 0.7475(4) 0.8004(12) 0.141(11) Uiso 0.467(9) 1 d D . P A 2
H22'_20 H 0.5088 0.7369 0.8009 0.170 Uiso 0.467(9) 1 calc R U P A 2
C23'_20 C 0.409(4) 0.7702(5) 0.8322(15) 0.170(13) Uiso 0.467(9) 1 d D . P A 2
H23'_20 H 0.5602 0.7748 0.8509 0.204 Uiso 0.467(9) 1 calc R U P A 2
C24'_20 C 0.220(5) 0.7852(4) 0.8354(14) 0.117(9) Uiso 0.467(9) 1 d D . P A 2
C25'_20 C 0.020(4) 0.7792(4) 0.8011(15) 0.146(11) Uiso 0.467(9) 1 d D . P A 2
H25'_20 H -0.1075 0.7902 0.7975 0.175 Uiso 0.467(9) 1 calc R U P A 2
C26'_20 C -0.006(4) 0.7563(5) 0.7695(16) 0.171(14) Uiso 0.467(9) 1 d D . P A 2
H26'_20 H -0.1541 0.7523 0.7474 0.205 Uiso 0.467(9) 1 calc R U P A 2
C1_21 C 0.645(5) 0.5862(6) 0.6195(17) 0.099(15) Uiso 0.467(9) 1 d D . P A 2
H1_21 H 0.5758 0.5811 0.5766 0.119 Uiso 0.467(9) 1 calc R U P A 2
C2_21 C 0.830(5) 0.5725(6) 0.6421(11) 0.104(14) Uiso 0.467(9) 1 d D . P A 2
C11_21 C 0.978(4) 0.5723(4) 0.7075(9) 0.090(11) Uiso 0.467(9) 1 d D . P A 2
C12_21 C 1.175(4) 0.5573(4) 0.6958(8) 0.106(12) Uiso 0.467(9) 1 d D . P A 2
C13_21 C 1.336(3) 0.5536(4) 0.7513(10) 0.088(10) Uiso 0.467(9) 1 d D . P A 2
H13_21 H 1.4713 0.5439 0.7447 0.105 Uiso 0.467(9) 1 calc R U P A 2
C14_21 C 1.302(4) 0.5636(4) 0.8156(10) 0.087(9) Uiso 0.467(9) 1 d D . P A 2
H14_21 H 1.4127 0.5604 0.8526 0.105 Uiso 0.467(9) 1 calc R U P A 2
C15_21 C 1.113(4) 0.5781(4) 0.8263(8) 0.121(11) Uiso 0.467(9) 1 d D U P A 2
C16_21 C 0.948(4) 0.5819(5) 0.7702(11) 0.127(14) Uiso 0.467(9) 1 d D . P A 2
H16_21 H 0.8118 0.5915 0.7773 0.152 Uiso 0.467(9) 1 calc R U P A 2
C17_21 C 1.037(3) 0.5848(3) 0.8996(7) 0.120(11) Uiso 0.467(9) 1 d D U P A 2
H17A_21 H 0.9912 0.5704 0.9250 0.144 Uiso 0.467(9) 1 calc R U P A 2
H17B_21 H 0.8963 0.5953 0.8965 0.144 Uiso 0.467(9) 1 calc R U P A 2
C18_21 C 1.243(3) 0.5973(2) 0.9387(7) 0.164(10) Uiso 0.584(19) 1 d D U P A 2
H18A_21 H 1.1946 0.6013 0.9861 0.196 Uiso 0.584(19) 1 calc R U P A 2
H18B_21 H 1.3825 0.5866 0.9425 0.196 Uiso 0.584(19) 1 calc R U P A 2
C19_21 C 1.311(3) 0.6199(3) 0.8999(7) 0.148(6) Uiso 0.584(19) 1 d D U P A 2
H19A_21 H 1.1657 0.6291 0.8880 0.177 Uiso 0.584(19) 1 calc R U P A 2
H19B_21 H 1.3893 0.6157 0.8564 0.177 Uiso 0.584(19) 1 calc R U P A 2
C1A_21 C 1.481(4) 0.6350(3) 0.9457(7) 0.206(13) Uiso 0.584(19) 1 d D U P A 2
H1AA_21 H 1.3937 0.6418 0.9845 0.247 Uiso 0.584(19) 1 calc R U P A 2
H1AB_21 H 1.6110 0.6249 0.9652 0.247 Uiso 0.584(19) 1 calc R U P A 2
C1B_21 C 1.588(4) 0.6549(3) 0.9023(8) 0.199(13) Uiso 0.584(19) 1 d D U P A 2
H1BA_21 H 1.7076 0.6483 0.8710 0.239 Uiso 0.584(19) 1 calc R U P A 2
H1BB_21 H 1.4608 0.6625 0.8735 0.239 Uiso 0.584(19) 1 calc R U P A 2
C1C_21 C 1.707(4) 0.6735(3) 0.9504(10) 0.208(14) Uiso 0.584(19) 1 d D U P A 2
H1CA_21 H 1.7407 0.6664 0.9965 0.249 Uiso 0.584(19) 1 calc R U P A 2
H1CB_21 H 1.5974 0.6870 0.9562 0.249 Uiso 0.584(19) 1 calc R U P A 2
C1D_21 C 1.940(3) 0.6821(4) 0.9192(16) 0.272(19) Uiso 0.584(19) 1 d D U P A 2
H1DA_21 H 1.9259 0.6816 0.8681 0.326 Uiso 0.584(19) 1 calc R U P A 2
H1DB_21 H 2.0729 0.6716 0.9341 0.326 Uiso 0.584(19) 1 calc R U P A 2
C1E_21 C 1.994(4) 0.7075(3) 0.9434(16) 0.176(13) Uiso 0.584(19) 1 d D U P A 2
H1EA_21 H 2.1425 0.7129 0.9234 0.264 Uiso 0.584(19) 1 calc R U P A 2
H1EB_21 H 1.8630 0.7179 0.9282 0.264 Uiso 0.584(19) 1 calc R U P A 2
H1EC_21 H 2.0097 0.7079 0.9940 0.264 Uiso 0.584(19) 1 calc R U P A 2
C21_21 C 0.949(4) 0.5564(4) 0.5925(9) 0.093(12) Uiso 0.467(9) 1 d D . P A 2
C22_21 C 1.160(4) 0.5483(4) 0.6261(9) 0.087(11) Uiso 0.467(9) 1 d D . P A 2
C23_21 C 1.307(4) 0.5334(5) 0.5880(11) 0.093(13) Uiso 0.467(9) 1 d D . P A 2
H23_21 H 1.4463 0.5269 0.6097 0.112 Uiso 0.467(9) 1 calc R U P A 2
C24_21 C 1.253(4) 0.5278(5) 0.5194(11) 0.120(16) Uiso 0.467(9) 1 d D . P A 2
H24_21 H 1.3654 0.5197 0.4926 0.144 Uiso 0.467(9) 1 calc R U P A 2
C25_21 C 1.039(5) 0.5339(6) 0.4910(7) 0.121(15) Uiso 0.467(9) 1 d D U P A 2
C26_21 C 0.894(4) 0.5501(5) 0.5270(11) 0.111(16) Uiso 0.467(9) 1 d D . P A 2
H26_21 H 0.7565 0.5566 0.5044 0.133 Uiso 0.467(9) 1 calc R U P A 2
C27_21 C 0.955(3) 0.5328(4) 0.4146(6) 0.101(4) Uiso 0.467(9) 1 d D U P A 2
H27A_21 H 0.9611 0.5488 0.3940 0.121 Uiso 0.467(9) 1 calc R U P A 2
H27B_21 H 0.7885 0.5271 0.4113 0.121 Uiso 0.467(9) 1 calc R U P A 2
C28_21 C 1.117(2) 0.5159(3) 0.3746(5) 0.108(4) Uiso 0.684(17) 1 d D U P A 2
H28A_21 H 1.2757 0.5232 0.3697 0.129 Uiso 0.684(17) 1 calc R U P A 2
H28B_21 H 1.1368 0.5010 0.4005 0.129 Uiso 0.684(17) 1 calc R U P A 2
C29_21 C 1.0039(16) 0.5109(3) 0.3025(4) 0.100(4) Uiso 0.684(17) 1 d D U P A 2
H29A_21 H 0.8633 0.5006 0.3070 0.120 Uiso 0.684(17) 1 calc R U P A 2
H29B_21 H 0.9503 0.5259 0.2809 0.120 Uiso 0.684(17) 1 calc R U P A 2
C2A_21 C 1.187(2) 0.4989(3) 0.2565(4) 0.115(4) Uiso 0.684(17) 1 d D U P A 2
H2AA_21 H 1.2111 0.4823 0.2716 0.138 Uiso 0.684(17) 1 calc R U P A 2
H2AB_21 H 1.3418 0.5072 0.2611 0.138 Uiso 0.684(17) 1 calc R U P A 2
C2B_21 C 1.097(3) 0.4994(3) 0.1805(4) 0.126(5) Uiso 0.684(17) 1 d D U P A 2
H2BA_21 H 0.9253 0.4956 0.1778 0.152 Uiso 0.684(17) 1 calc R U P A 2
H2BB_21 H 1.1196 0.5154 0.1612 0.152 Uiso 0.684(17) 1 calc R U P A 2
C2C_21 C 1.236(3) 0.4813(3) 0.1381(4) 0.128(5) Uiso 0.684(17) 1 d D U P A 2
H2CA_21 H 1.2179 0.4654 0.1582 0.154 Uiso 0.684(17) 1 calc R U P A 2
H2CB_21 H 1.4075 0.4854 0.1395 0.154 Uiso 0.684(17) 1 calc R U P A 2
C2D_21 C 1.141(3) 0.4813(3) 0.0626(4) 0.140(6) Uiso 0.684(17) 1 d D U P A 2
H2DA_21 H 0.9796 0.4742 0.0601 0.168 Uiso 0.684(17) 1 calc R U P A 2
H2DB_21 H 1.1290 0.4977 0.0454 0.168 Uiso 0.684(17) 1 calc R U P A 2
C2E_21 C 1.309(3) 0.4671(3) 0.0170(5) 0.156(7) Uiso 0.684(17) 1 d D U P A 2
H2EA_21 H 1.2476 0.4671 -0.0309 0.234 Uiso 0.684(17) 1 calc R U P A 2
H2EB_21 H 1.4681 0.4742 0.0192 0.234 Uiso 0.684(17) 1 calc R U P A 2
H2EC_21 H 1.3190 0.4508 0.0339 0.234 Uiso 0.684(17) 1 calc R U P A 2
C1_22 C 0.268(6) 0.8102(6) 0.8700(16) 0.160(12) Uiso 0.467(9) 1 d D . P A 2
H1_22 H 0.4170 0.8177 0.8633 0.193 Uiso 0.467(9) 1 calc R U P A 2
C2_22 C 0.103(4) 0.8215(3) 0.9090(14) 0.139(10) Uiso 0.467(9) 1 d D . P A 2
C11_22 C 0.118(4) 0.8475(3) 0.9210(14) 0.137(13) Uiso 0.467(9) 1 d D . P A 2
C12_22 C -0.072(3) 0.8533(3) 0.9643(10) 0.122(9) Uiso 0.467(9) 1 d D . P A 2
C13_22 C -0.100(4) 0.8774(4) 0.9805(14) 0.143(15) Uiso 0.467(9) 1 d D . P A 2
H13_22 H -0.2284 0.8820 1.0085 0.171 Uiso 0.467(9) 1 calc R U P A 2
C14_22 C 0.054(5) 0.8944(3) 0.9569(14) 0.162(12) Uiso 0.467(9) 1 d D . P A 2
H14_22 H 0.0375 0.9102 0.9720 0.194 Uiso 0.467(9) 1 calc R U P A 2
C15_22 C 0.227(4) 0.8888(3) 0.9125(10) 0.150(11) Uiso 0.467(9) 1 d D U P A 2
C16_22 C 0.263(4) 0.8642(4) 0.8976(12) 0.131(10) Uiso 0.467(9) 1 d D . P A 2
H16_22 H 0.3933 0.8597 0.8703 0.157 Uiso 0.467(9) 1 calc R U P A 2
C17_22 C 0.402(4) 0.9074(4) 0.8861(8) 0.156(11) Uiso 0.467(9) 1 d D U P A 2
H17A_22 H 0.3998 0.9215 0.9163 0.187 Uiso 0.467(9) 1 calc R U P A 2
H17B_22 H 0.5658 0.9009 0.8876 0.187 Uiso 0.467(9) 1 calc R U P A 2
C18_22 C 0.331(4) 0.9144(5) 0.8113(8) 0.145(12) Uiso 0.395(14) 1 d D U P A 2
H18A_22 H 0.3233 0.9001 0.7818 0.174 Uiso 0.395(14) 1 calc R U P A 2
H18B_22 H 0.1723 0.9219 0.8103 0.174 Uiso 0.395(14) 1 calc R U P A 2
C19_22 C 0.516(4) 0.9317(3) 0.7832(7) 0.152(13) Uiso 0.395(14) 1 d D U P A 2
H19A_22 H 0.6763 0.9279 0.8029 0.183 Uiso 0.395(14) 1 calc R U P A 2
H19B_22 H 0.4762 0.9480 0.7972 0.183 Uiso 0.395(14) 1 calc R U P A 2
C1A_22 C 0.518(3) 0.9301(6) 0.7038(7) 0.236(12) Uiso 0.395(14) 1 d D U P A 2
H1AA_22 H 0.4438 0.9444 0.6832 0.283 Uiso 0.395(14) 1 calc R U P A 2
H1AB_22 H 0.4250 0.9162 0.6879 0.283 Uiso 0.395(14) 1 calc R U P A 2
C1B_22 C 0.777(3) 0.9279(7) 0.6799(10) 0.30(2) Uiso 0.395(14) 1 d D U P A 2
H1BA_22 H 0.8636 0.9428 0.6898 0.364 Uiso 0.395(14) 1 calc R U P A 2
H1BB_22 H 0.8584 0.9150 0.7057 0.364 Uiso 0.395(14) 1 calc R U P A 2
C1C_22 C 0.777(5) 0.9227(4) 0.6018(9) 0.248(12) Uiso 0.395(14) 1 d D U P A 2
H1CA_22 H 0.6465 0.9315 0.5780 0.297 Uiso 0.395(14) 1 calc R U P A 2
H1CB_22 H 0.9298 0.9279 0.5826 0.297 Uiso 0.395(14) 1 calc R U P A 2
C1D_22 C 0.745(4) 0.8960(4) 0.589(2) 0.25(2) Uiso 0.395(14) 1 d D U P A 2
H1DA_22 H 0.6729 0.8933 0.5426 0.297 Uiso 0.395(14) 1 calc R U P A 2
H1DB_22 H 0.6358 0.8894 0.6237 0.297 Uiso 0.395(14) 1 calc R U P A 2
C1E_22 C 0.988(5) 0.8835(5) 0.596(3) 0.27(3) Uiso 0.395(14) 1 d D U P A 2
H1EA_22 H 0.9659 0.8665 0.5876 0.404 Uiso 0.395(14) 1 calc R U P A 2
H1EB_22 H 1.0944 0.8899 0.5611 0.404 Uiso 0.395(14) 1 calc R U P A 2
H1EC_22 H 1.0573 0.8860 0.6420 0.404 Uiso 0.395(14) 1 calc R U P A 2
C21_22 C -0.092(4) 0.8123(3) 0.9518(13) 0.136(12) Uiso 0.467(9) 1 d D . P A 2
C22_22 C -0.198(4) 0.8324(3) 0.9827(12) 0.142(13) Uiso 0.467(9) 1 d D . P A 2
C23_22 C -0.385(4) 0.8281(4) 1.0269(13) 0.142(11) Uiso 0.467(9) 1 d D . P A 2
H23_22 H -0.4591 0.8410 1.0488 0.170 Uiso 0.467(9) 1 calc R U P A 2
C24_22 C -0.465(6) 0.8055(5) 1.0399(19) 0.21(2) Uiso 0.467(9) 1 d D . P A 2
H24_22 H -0.5947 0.8033 1.0695 0.256 Uiso 0.467(9) 1 calc R U P A 2
C25_22 C -0.361(5) 0.7863(3) 1.0108(13) 0.158(12) Uiso 0.467(9) 1 d D U P A 2
C26_22 C -0.169(6) 0.7905(3) 0.9653(16) 0.175(15) Uiso 0.467(9) 1 d D . P A 2
H26_22 H -0.0942 0.7775 0.9441 0.210 Uiso 0.467(9) 1 calc R U P A 2
C27_22 C -0.399(7) 0.7596(3) 1.0202(13) 0.28(2) Uiso 0.467(9) 1 d D U P A 2
H27A_22 H -0.5031 0.7535 0.9822 0.331 Uiso 0.467(9) 1 calc R U P A 2
H27B_22 H -0.2436 0.7513 1.0185 0.331 Uiso 0.467(9) 1 calc R U P A 2
C28_22 C -0.513(7) 0.7548(2) 1.0902(10) 0.28(2) Uiso 0.39(2) 1 d D U P A 2
H28A_22 H -0.6508 0.7655 1.0958 0.339 Uiso 0.39(2) 1 calc R U P A 2
H28B_22 H -0.3960 0.7579 1.1283 0.339 Uiso 0.39(2) 1 calc R U P A 2
C29_22 C -0.597(4) 0.7289(3) 1.0935(12) 0.23(2) Uiso 0.39(2) 1 d D U P A 2
H29A_22 H -0.7724 0.7284 1.0957 0.280 Uiso 0.39(2) 1 calc R U P A 2
H29B_22 H -0.5497 0.7205 1.0512 0.280 Uiso 0.39(2) 1 calc R U P A 2
C2A_22 C -0.484(8) 0.7168(2) 1.1577(12) 0.22(2) Uiso 0.39(2) 1 d D U P A 2
H2AA_22 H -0.5649 0.7221 1.1997 0.263 Uiso 0.39(2) 1 calc R U P A 2
H2AB_22 H -0.3135 0.7212 1.1626 0.263 Uiso 0.39(2) 1 calc R U P A 2
C2B_22 C -0.506(5) 0.6898(2) 1.1505(14) 0.206(19) Uiso 0.39(2) 1 d D U P A 2
H2BA_22 H -0.6762 0.6852 1.1500 0.247 Uiso 0.39(2) 1 calc R U P A 2
H2BB_22 H -0.4382 0.6847 1.1062 0.247 Uiso 0.39(2) 1 calc R U P A 2
C2C_22 C -0.373(5) 0.6776(3) 1.2113(10) 0.24(2) Uiso 0.39(2) 1 d D U P A 2
H2CA_22 H -0.4864 0.6684 1.2386 0.283 Uiso 0.39(2) 1 calc R U P A 2
H2CB_22 H -0.2980 0.6897 1.2420 0.283 Uiso 0.39(2) 1 calc R U P A 2
C2D_22 C -0.180(5) 0.6611(5) 1.1837(14) 0.29(3) Uiso 0.39(2) 1 d D U P A 2
H2DA_22 H -0.0369 0.6704 1.1722 0.351 Uiso 0.39(2) 1 calc R U P A 2
H2DB_22 H -0.2397 0.6532 1.1410 0.351 Uiso 0.39(2) 1 calc R U P A 2
C2E_22 C -0.112(8) 0.6425(6) 1.2387(19) 0.269(16) Uiso 0.39(2) 1 d D U P A 2
H2EA_22 H 0.0108 0.6320 1.2209 0.404 Uiso 0.39(2) 1 calc R U P A 2
H2EB_22 H -0.0508 0.6503 1.2807 0.404 Uiso 0.39(2) 1 calc R U P A 2
H2EC_22 H -0.2532 0.6332 1.2496 0.404 Uiso 0.39(2) 1 calc R U P A 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'_10 C2'_10 1.711(14) . ?
S1'_10 C5'_10 1.699(14) . ?
C2'_10 C3'_10 1.378(16) . ?
C2'_10 C11'_10 1.40(2) . ?
C3'_10 H3'_10 0.9500 . ?
C3'_10 C4'_10 1.399(18) . ?
C4'_10 H4'_10 0.9500 . ?
C4'_10 C5'_10 1.365(16) . ?
C5'_10 C21'_10 1.46(2) . ?
C11'_10 C12'_10 1.347(15) . ?
C11'_10 C16'_10 1.356(14) . ?
C12'_10 H12'_10 0.9500 . ?
C12'_10 C13'_10 1.418(15) . ?
C13'_10 H13'_10 0.9500 . ?
C13'_10 C14'_10 1.361(15) . ?
C14'_10 C15'_10 1.353(15) . ?
C14'_10 C1_11 1.45(3) . ?
C15'_10 H15'_10 0.9500 . ?
C15'_10 C16'_10 1.424(15) . ?
C16'_10 H16'_10 0.9500 . ?
C21'_10 C22'_10 1.335(16) . ?
C21'_10 C26'_10 1.340(16) . ?
C22'_10 H22'_10 0.9500 . ?
C22'_10 C23'_10 1.433(15) . ?
C23'_10 H23'_10 0.9500 . ?
C23'_10 C24'_10 1.352(16) . ?
C24'_10 C25'_10 1.336(16) . ?
C24'_10 C1_12 1.38(3) . ?
C25'_10 H25'_10 0.9500 . ?
C25'_10 C26'_10 1.439(15) . ?
C26'_10 H26'_10 0.9500 . ?
C1_11 H1_11 0.9500 . ?
C1_11 C2_11 1.357(17) . ?
C2_11 C11_11 1.495(14) . ?
C2_11 C21_11 1.501(16) . ?
C11_11 C12_11 1.422(13) . ?
C11_11 C16_11 1.345(15) . ?
C12_11 C13_11 1.397(14) . ?
C12_11 C22_11 1.436(18) . ?
C13_11 H13_11 0.9500 . ?
C13_11 C14_11 1.381(16) . ?
C14_11 H14_11 0.9500 . ?
C14_11 C15_11 1.362(14) . ?
C15_11 C16_11 1.412(14) . ?
C15_11 C17_11 1.5400(11) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17A_11 0.9900 . ?
C17_11 H17B_11 0.9900 . ?
C17_11 C18_11 1.5400(11) . ?
C18_11 H18A_11 0.9900 . ?
C18_11 H18B_11 0.9900 . ?
C18_11 C19_11 1.5400(12) . ?
C19_11 H19A_11 0.9900 . ?
C19_11 H19B_11 0.9900 . ?
C19_11 C1A_11 1.5401(11) . ?
C1A_11 H1AA_11 0.9900 . ?
C1A_11 H1AB_11 0.9900 . ?
C1A_11 C1B_11 1.5399(13) . ?
C1B_11 H1BA_11 0.9900 . ?
C1B_11 H1BB_11 0.9900 . ?
C1B_11 C1C_11 1.5400(12) . ?
C1C_11 H1CA_11 0.9900 . ?
C1C_11 H1CB_11 0.9900 . ?
C1C_11 C1D_11 1.5399(13) . ?
C1D_11 H1DA_11 0.9900 . ?
C1D_11 H1DB_11 0.9900 . ?
C1D_11 C1E_11 1.5400(14) . ?
C1E_11 H1EA_11 0.9800 . ?
C1E_11 H1EB_11 0.9800 . ?
C1E_11 H1EC_11 0.9800 . ?
C21_11 C22_11 1.414(13) . ?
C21_11 C26_11 1.345(14) . ?
C22_11 C23_11 1.395(15) . ?
C23_11 H23_11 0.9500 . ?
C23_11 C24_11 1.380(15) . ?
C24_11 H24_11 0.9500 . ?
C24_11 C25_11 1.359(12) . ?
C25_11 C26_11 1.436(15) . ?
C25_11 C27_11 1.5397(11) . ?
C26_11 H26_11 0.9500 . ?
C27_11 H27A_11 0.9900 . ?
C27_11 H27B_11 0.9900 . ?
C27_11 C28_11 1.5399(11) . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
C28_11 C29_11 1.5401(11) . ?
C29_11 H29A_11 0.9900 . ?
C29_11 H29B_11 0.9900 . ?
C29_11 C2A_11 1.5398(11) . ?
C2A_11 H2AA_11 0.9900 . ?
C2A_11 H2AB_11 0.9900 . ?
C2A_11 C2B_11 1.5400(11) . ?
C2B_11 H2BA_11 0.9900 . ?
C2B_11 H2BB_11 0.9900 . ?
C2B_11 C2C_11 1.5400(11) . ?
C2C_11 H2CA_11 0.9900 . ?
C2C_11 H2CB_11 0.9900 . ?
C2C_11 C2D_11 1.5400(11) . ?
C2D_11 H2DA_11 0.9900 . ?
C2D_11 H2DB_11 0.9900 . ?
C2D_11 C2E_11 1.5399(11) . ?
C2E_11 H2EA_11 0.9800 . ?
C2E_11 H2EB_11 0.9800 . ?
C2E_11 H2EC_11 0.9800 . ?
C1_12 H1_12 0.9500 . ?
C1_12 C2_12 1.347(19) . ?
C2_12 C11_12 1.487(15) . ?
C2_12 C21_12 1.501(16) . ?
C11_12 C12_12 1.410(14) . ?
C11_12 C16_12 1.327(16) . ?
C12_12 C13_12 1.407(15) . ?
C12_12 C22_12 1.43(2) . ?
C13_12 H13_12 0.9500 . ?
C13_12 C14_12 1.387(17) . ?
C14_12 H14_12 0.9500 . ?
C14_12 C15_12 1.347(15) . ?
C15_12 C16_12 1.435(15) . ?
C15_12 C17_12 1.5400(13) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17A_12 0.9900 . ?
C17_12 H17B_12 0.9900 . ?
C17_12 C18_12 1.5399(11) . ?
C18_12 H18A_12 0.9900 . ?
C18_12 H18B_12 0.9900 . ?
C18_12 C19_12 1.5399(13) . ?
C19_12 H19A_12 0.9900 . ?
C19_12 H19B_12 0.9900 . ?
C19_12 C1A_12 1.5401(11) . ?
C1A_12 H1AA_12 0.9900 . ?
C1A_12 H1AB_12 0.9900 . ?
C1A_12 C1B_12 1.5399(13) . ?
C1B_12 H1BA_12 0.9900 . ?
C1B_12 H1BB_12 0.9900 . ?
C1B_12 C1C_12 1.5399(11) . ?
C1C_12 H1CA_12 0.9900 . ?
C1C_12 H1CB_12 0.9900 . ?
C1C_12 C1D_12 1.5399(11) . ?
C1D_12 H1DA_12 0.9900 . ?
C1D_12 H1DB_12 0.9900 . ?
C1D_12 C1E_12 1.5400(14) . ?
C1E_12 H1EA_12 0.9800 . ?
C1E_12 H1EB_12 0.9800 . ?
C1E_12 H1EC_12 0.9800 . ?
C21_12 C22_12 1.421(14) . ?
C21_12 C26_12 1.339(16) . ?
C22_12 C23_12 1.385(16) . ?
C23_12 H23_12 0.9500 . ?
C23_12 C24_12 1.389(17) . ?
C24_12 H24_12 0.9500 . ?
C24_12 C25_12 1.360(15) . ?
C25_12 C26_12 1.426(16) . ?
C25_12 C27_12 1.5400(13) . ?
C26_12 H26_12 0.9500 . ?
C27_12 H27A_12 0.9900 . ?
C27_12 H27B_12 0.9900 . ?
C27_12 C28_12 1.5399(11) . ?
C28_12 H28A_12 0.9900 . ?
C28_12 H28B_12 0.9900 . ?
C28_12 C29_12 1.5400(11) . ?
C29_12 H29A_12 0.9900 . ?
C29_12 H29B_12 0.9900 . ?
C29_12 C2A_12 1.5400(13) . ?
C2A_12 H2AA_12 0.9900 . ?
C2A_12 H2AB_12 0.9900 . ?
C2A_12 C2B_12 1.5400(11) . ?
C2B_12 H2BA_12 0.9900 . ?
C2B_12 H2BB_12 0.9900 . ?
C2B_12 C2C_12 1.5400(13) . ?
C2C_12 H2CA_12 0.9900 . ?
C2C_12 H2CB_12 0.9900 . ?
C2C_12 C2D_12 1.5400(11) . ?
C2D_12 H2DA_12 0.9900 . ?
C2D_12 H2DB_12 0.9900 . ?
C2D_12 C2E_12 1.5400(13) . ?
C2E_12 H2EA_12 0.9800 . ?
C2E_12 H2EB_12 0.9800 . ?
C2E_12 H2EC_12 0.9800 . ?
S1'_20 C2'_20 1.712(15) . ?
S1'_20 C5'_20 1.698(15) . ?
C2'_20 C3'_20 1.368(17) . ?
C2'_20 C11'_20 1.50(3) . ?
C3'_20 H3'_20 0.9500 . ?
C3'_20 C4'_20 1.391(19) . ?
C4'_20 H4'_20 0.9500 . ?
C4'_20 C5'_20 1.375(17) . ?
C5'_20 C21'_20 1.45(2) . ?
C11'_20 C12'_20 1.350(14) . ?
C11'_20 C16'_20 1.350(15) . ?
C12'_20 H12'_20 0.9500 . ?
C12'_20 C13'_20 1.420(14) . ?
C13'_20 H13'_20 0.9500 . ?
C13'_20 C14'_20 1.356(15) . ?
C14'_20 C15'_20 1.348(15) . ?
C14'_20 C1_21 1.55(3) . ?
C15'_20 H15'_20 0.9500 . ?
C15'_20 C16'_20 1.430(15) . ?
C16'_20 H16'_20 0.9500 . ?
C21'_20 C22'_20 1.337(16) . ?
C21'_20 C26'_20 1.342(16) . ?
C22'_20 H22'_20 0.9500 . ?
C22'_20 C23'_20 1.435(16) . ?
C23'_20 H23'_20 0.9500 . ?
C23'_20 C24'_20 1.361(17) . ?
C24'_20 C25'_20 1.332(17) . ?
C24'_20 C1_22 1.59(4) . ?
C25'_20 H25'_20 0.9500 . ?
C25'_20 C26'_20 1.441(16) . ?
C26'_20 H26'_20 0.9500 . ?
C1_21 H1_21 0.9500 . ?
C1_21 C2_21 1.358(17) . ?
C2_21 C11_21 1.493(15) . ?
C2_21 C21_21 1.497(16) . ?
C11_21 C12_21 1.418(14) . ?
C11_21 C16_21 1.344(15) . ?
C12_21 C13_21 1.397(14) . ?
C12_21 C22_21 1.442(18) . ?
C13_21 H13_21 0.9500 . ?
C13_21 C14_21 1.385(16) . ?
C14_21 H14_21 0.9500 . ?
C14_21 C15_21 1.364(14) . ?
C15_21 C16_21 1.424(15) . ?
C15_21 C17_21 1.5400(11) . ?
C16_21 H16_21 0.9500 . ?
C17_21 H17A_21 0.9900 . ?
C17_21 H17B_21 0.9900 . ?
C17_21 C18_21 1.5400(12) . ?
C18_21 H18A_21 0.9900 . ?
C18_21 H18B_21 0.9900 . ?
C18_21 C19_21 1.5398(12) . ?
C19_21 H19A_21 0.9900 . ?
C19_21 H19B_21 0.9900 . ?
C19_21 C1A_21 1.5401(12) . ?
C1A_21 H1AA_21 0.9900 . ?
C1A_21 H1AB_21 0.9900 . ?
C1A_21 C1B_21 1.5399(12) . ?
C1B_21 H1BA_21 0.9900 . ?
C1B_21 H1BB_21 0.9900 . ?
C1B_21 C1C_21 1.5399(12) . ?
C1C_21 H1CA_21 0.9900 . ?
C1C_21 H1CB_21 0.9900 . ?
C1C_21 C1D_21 1.5399(12) . ?
C1D_21 H1DA_21 0.9900 . ?
C1D_21 H1DB_21 0.9900 . ?
C1D_21 C1E_21 1.5400(12) . ?
C1E_21 H1EA_21 0.9800 . ?
C1E_21 H1EB_21 0.9800 . ?
C1E_21 H1EC_21 0.9800 . ?
C21_21 C22_21 1.411(13) . ?
C21_21 C26_21 1.344(15) . ?
C22_21 C23_21 1.403(15) . ?
C23_21 H23_21 0.9500 . ?
C23_21 C24_21 1.389(16) . ?
C24_21 H24_21 0.9500 . ?
C24_21 C25_21 1.348(14) . ?
C25_21 C26_21 1.423(15) . ?
C25_21 C27_21 1.5396(11) . ?
C26_21 H26_21 0.9500 . ?
C27_21 H27A_21 0.9900 . ?
C27_21 H27B_21 0.9900 . ?
C27_21 C28_21 1.5402(11) . ?
C28_21 H28A_21 0.9900 . ?
C28_21 H28B_21 0.9900 . ?
C28_21 C29_21 1.5399(11) . ?
C29_21 H29A_21 0.9900 . ?
C29_21 H29B_21 0.9900 . ?
C29_21 C2A_21 1.5398(11) . ?
C2A_21 H2AA_21 0.9900 . ?
C2A_21 H2AB_21 0.9900 . ?
C2A_21 C2B_21 1.5400(11) . ?
C2B_21 H2BA_21 0.9900 . ?
C2B_21 H2BB_21 0.9900 . ?
C2B_21 C2C_21 1.5398(11) . ?
C2C_21 H2CA_21 0.9900 . ?
C2C_21 H2CB_21 0.9900 . ?
C2C_21 C2D_21 1.5400(11) . ?
C2D_21 H2DA_21 0.9900 . ?
C2D_21 H2DB_21 0.9900 . ?
C2D_21 C2E_21 1.5398(11) . ?
C2E_21 H2EA_21 0.9800 . ?
C2E_21 H2EB_21 0.9800 . ?
C2E_21 H2EC_21 0.9800 . ?
C1_22 H1_22 0.9500 . ?
C1_22 C2_22 1.37(2) . ?
C2_22 C11_22 1.494(15) . ?
C2_22 C21_22 1.489(16) . ?
C11_22 C12_22 1.412(15) . ?
C11_22 C16_22 1.335(16) . ?
C12_22 C13_22 1.406(16) . ?
C12_22 C22_22 1.43(2) . ?
C13_22 H13_22 0.9500 . ?
C13_22 C14_22 1.381(17) . ?
C14_22 H14_22 0.9500 . ?
C14_22 C15_22 1.356(15) . ?
C15_22 C16_22 1.438(15) . ?
C15_22 C17_22 1.5399(13) . ?
C16_22 H16_22 0.9500 . ?
C17_22 H17A_22 0.9900 . ?
C17_22 H17B_22 0.9900 . ?
C17_22 C18_22 1.5400(11) . ?
C18_22 H18A_22 0.9900 . ?
C18_22 H18B_22 0.9900 . ?
C18_22 C19_22 1.5400(13) . ?
C19_22 H19A_22 0.9900 . ?
C19_22 H19B_22 0.9900 . ?
C19_22 C1A_22 1.5399(11) . ?
C1A_22 H1AA_22 0.9900 . ?
C1A_22 H1AB_22 0.9900 . ?
C1A_22 C1B_22 1.5400(13) . ?
C1B_22 H1BA_22 0.9900 . ?
C1B_22 H1BB_22 0.9900 . ?
C1B_22 C1C_22 1.5399(11) . ?
C1C_22 H1CA_22 0.9900 . ?
C1C_22 H1CB_22 0.9900 . ?
C1C_22 C1D_22 1.5399(11) . ?
C1D_22 H1DA_22 0.9900 . ?
C1D_22 H1DB_22 0.9900 . ?
C1D_22 C1E_22 1.5399(15) . ?
C1E_22 H1EA_22 0.9800 . ?
C1E_22 H1EB_22 0.9800 . ?
C1E_22 H1EC_22 0.9800 . ?
C21_22 C22_22 1.423(14) . ?
C21_22 C26_22 1.335(16) . ?
C22_22 C23_22 1.397(16) . ?
C23_22 H23_22 0.9500 . ?
C23_22 C24_22 1.381(17) . ?
C24_22 H24_22 0.9500 . ?
C24_22 C25_22 1.362(15) . ?
C25_22 C26_22 1.432(16) . ?
C25_22 C27_22 1.5400(12) . ?
C26_22 H26_22 0.9500 . ?
C27_22 H27A_22 0.9900 . ?
C27_22 H27B_22 0.9900 . ?
C27_22 C28_22 1.5399(13) . ?
C28_22 H28A_22 0.9900 . ?
C28_22 H28B_22 0.9900 . ?
C28_22 C29_22 1.5400(13) . ?
C29_22 H29A_22 0.9900 . ?
C29_22 H29B_22 0.9900 . ?
C29_22 C2A_22 1.5400(12) . ?
C2A_22 H2AA_22 0.9900 . ?
C2A_22 H2AB_22 0.9900 . ?
C2A_22 C2B_22 1.5400(12) . ?
C2B_22 H2BA_22 0.9900 . ?
C2B_22 H2BB_22 0.9900 . ?
C2B_22 C2C_22 1.5400(11) . ?
C2C_22 H2CA_22 0.9900 . ?
C2C_22 H2CB_22 0.9900 . ?
C2C_22 C2D_22 1.5400(12) . ?
C2D_22 H2DA_22 0.9900 . ?
C2D_22 H2DB_22 0.9900 . ?
C2D_22 C2E_22 1.5400(11) . ?
C2E_22 H2EA_22 0.9800 . ?
C2E_22 H2EB_22 0.9800 . ?
C2E_22 H2EC_22 0.9800 . ?

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
C5'_10 S1'_10 C2'_10 94.4(11) . . ?
C3'_10 C2'_10 S1'_10 105.4(17) . . ?
C3'_10 C2'_10 C11'_10 130.0(17) . . ?
C11'_10 C2'_10 S1'_10 124.4(16) . . ?
C2'_10 C3'_10 H3'_10 120.3 . . ?
C2'_10 C3'_10 C4'_10 119(2) . . ?
C4'_10 C3'_10 H3'_10 120.3 . . ?
C3'_10 C4'_10 H4'_10 126.0 . . ?
C5'_10 C4'_10 C3'_10 108(2) . . ?
C5'_10 C4'_10 H4'_10 126.0 . . ?
C4'_10 C5'_10 S1'_10 112.6(17) . . ?
C4'_10 C5'_10 C21'_10 127.7(17) . . ?
C21'_10 C5'_10 S1'_10 119.5(15) . . ?
C12'_10 C11'_10 C2'_10 120.6(18) . . ?
C12'_10 C11'_10 C16'_10 115.9(11) . . ?
C16'_10 C11'_10 C2'_10 122.2(17) . . ?
C11'_10 C12'_10 H12'_10 118.5 . . ?
C11'_10 C12'_10 C13'_10 123.0(11) . . ?
C13'_10 C12'_10 H12'_10 118.5 . . ?
C12'_10 C13'_10 H13'_10 119.7 . . ?
C14'_10 C13'_10 C12'_10 120.5(11) . . ?
C14'_10 C13'_10 H13'_10 119.7 . . ?
C13'_10 C14'_10 C1_11 127(2) . . ?
C15'_10 C14'_10 C13'_10 117.0(12) . . ?
C15'_10 C14'_10 C1_11 115.0(19) . . ?
C14'_10 C15'_10 H15'_10 119.4 . . ?
C14'_10 C15'_10 C16'_10 121.3(11) . . ?
C16'_10 C15'_10 H15'_10 119.4 . . ?
C11'_10 C16'_10 C15'_10 121.6(11) . . ?
C11'_10 C16'_10 H16'_10 119.2 . . ?
C15'_10 C16'_10 H16'_10 119.2 . . ?
C22'_10 C21'_10 C5'_10 122.2(17) . . ?
C22'_10 C21'_10 C26'_10 116.3(12) . . ?
C26'_10 C21'_10 C5'_10 121.4(18) . . ?
C21'_10 C22'_10 H22'_10 118.6 . . ?
C21'_10 C22'_10 C23'_10 122.8(12) . . ?
C23'_10 C22'_10 H22'_10 118.6 . . ?
C22'_10 C23'_10 H23'_10 120.0 . . ?
C24'_10 C23'_10 C22'_10 120.0(12) . . ?
C24'_10 C23'_10 H23'_10 120.0 . . ?
C23'_10 C24'_10 C1_12 121.4(19) . . ?
C25'_10 C24'_10 C23'_10 117.9(13) . . ?
C25'_10 C24'_10 C1_12 120.6(19) . . ?
C24'_10 C25'_10 H25'_10 119.7 . . ?
C24'_10 C25'_10 C26'_10 120.5(12) . . ?
C26'_10 C25'_10 H25'_10 119.7 . . ?
C21'_10 C26'_10 C25'_10 122.1(12) . . ?
C21'_10 C26'_10 H26'_10 119.0 . . ?
C25'_10 C26'_10 H26'_10 119.0 . . ?
C14'_10 C1_11 H1_11 115.0 . . ?
C2_11 C1_11 C14'_10 130(3) . . ?
C2_11 C1_11 H1_11 115.0 . . ?
C1_11 C2_11 C11_11 133.5(19) . . ?
C1_11 C2_11 C21_11 119.8(18) . . ?
C11_11 C2_11 C21_11 106.7(11) . . ?
C12_11 C11_11 C2_11 106.5(11) . . ?
C16_11 C11_11 C2_11 133.8(12) . . ?
C16_11 C11_11 C12_11 119.7(10) . . ?
C11_11 C12_11 C22_11 109.6(8) . . ?
C13_11 C12_11 C11_11 117.5(10) . . ?
C13_11 C12_11 C22_11 132.7(11) . . ?
C12_11 C13_11 H13_11 119.1 . . ?
C14_11 C13_11 C12_11 121.7(11) . . ?
C14_11 C13_11 H13_11 119.1 . . ?
C13_11 C14_11 H14_11 120.0 . . ?
C15_11 C14_11 C13_11 120.1(11) . . ?
C15_11 C14_11 H14_11 120.0 . . ?
C14_11 C15_11 C16_11 118.5(9) . . ?
C14_11 C15_11 C17_11 116.0(15) . . ?
C16_11 C15_11 C17_11 125.5(15) . . ?
C11_11 C16_11 C15_11 122.2(10) . . ?
C11_11 C16_11 H16_11 118.9 . . ?
C15_11 C16_11 H16_11 118.9 . . ?
C15_11 C17_11 H17A_11 109.7 . . ?
C15_11 C17_11 H17B_11 109.7 . . ?
H17A_11 C17_11 H17B_11 108.2 . . ?
C18_11 C17_11 C15_11 109.81(16) . . ?
C18_11 C17_11 H17A_11 109.7 . . ?
C18_11 C17_11 H17B_11 109.7 . . ?
C17_11 C18_11 H18A_11 109.7 . . ?
C17_11 C18_11 H18B_11 109.7 . . ?
C17_11 C18_11 C19_11 109.81(17) . . ?
H18A_11 C18_11 H18B_11 108.2 . . ?
C19_11 C18_11 H18A_11 109.7 . . ?
C19_11 C18_11 H18B_11 109.7 . . ?
C18_11 C19_11 H19A_11 109.7 . . ?
C18_11 C19_11 H19B_11 109.7 . . ?
H19A_11 C19_11 H19B_11 108.2 . . ?
C1A_11 C19_11 C18_11 109.79(17) . . ?
C1A_11 C19_11 H19A_11 109.7 . . ?
C1A_11 C19_11 H19B_11 109.7 . . ?
C19_11 C1A_11 H1AA_11 109.7 . . ?
C19_11 C1A_11 H1AB_11 109.7 . . ?
C19_11 C1A_11 C1B_11 109.82(16) . . ?
H1AA_11 C1A_11 H1AB_11 108.2 . . ?
C1B_11 C1A_11 H1AA_11 109.7 . . ?
C1B_11 C1A_11 H1AB_11 109.7 . . ?
C1A_11 C1B_11 H1BA_11 109.7 . . ?
C1A_11 C1B_11 H1BB_11 109.7 . . ?
H1BA_11 C1B_11 H1BB_11 108.2 . . ?
C1C_11 C1B_11 C1A_11 109.81(17) . . ?
C1C_11 C1B_11 H1BA_11 109.7 . . ?
C1C_11 C1B_11 H1BB_11 109.7 . . ?
C1B_11 C1C_11 H1CA_11 109.7 . . ?
C1B_11 C1C_11 H1CB_11 109.7 . . ?
C1B_11 C1C_11 C1D_11 109.81(16) . . ?
H1CA_11 C1C_11 H1CB_11 108.2 . . ?
C1D_11 C1C_11 H1CA_11 109.7 . . ?
C1D_11 C1C_11 H1CB_11 109.7 . . ?
C1C_11 C1D_11 H1DA_11 109.7 . . ?
C1C_11 C1D_11 H1DB_11 109.7 . . ?
H1DA_11 C1D_11 H1DB_11 108.2 . . ?
C1E_11 C1D_11 C1C_11 109.81(16) . . ?
C1E_11 C1D_11 H1DA_11 109.7 . . ?
C1E_11 C1D_11 H1DB_11 109.7 . . ?
C1D_11 C1E_11 H1EA_11 109.5 . . ?
C1D_11 C1E_11 H1EB_11 109.5 . . ?
C1D_11 C1E_11 H1EC_11 109.5 . . ?
H1EA_11 C1E_11 H1EB_11 109.5 . . ?
H1EA_11 C1E_11 H1EC_11 109.5 . . ?
H1EB_11 C1E_11 H1EC_11 109.5 . . ?
C22_11 C21_11 C2_11 106.2(10) . . ?
C26_11 C21_11 C2_11 132.6(12) . . ?
C26_11 C21_11 C22_11 120.7(11) . . ?
C21_11 C22_11 C12_11 110.3(9) . . ?
C23_11 C22_11 C12_11 132.5(10) . . ?
C23_11 C22_11 C21_11 117.2(10) . . ?
C22_11 C23_11 H23_11 119.2 . . ?
C24_11 C23_11 C22_11 121.6(10) . . ?
C24_11 C23_11 H23_11 119.2 . . ?
C23_11 C24_11 H24_11 119.3 . . ?
C25_11 C24_11 C23_11 121.4(11) . . ?
C25_11 C24_11 H24_11 119.3 . . ?
C24_11 C25_11 C26_11 117.3(9) . . ?
C24_11 C25_11 C27_11 126.9(10) . . ?
C26_11 C25_11 C27_11 115.1(9) . . ?
C21_11 C26_11 C25_11 121.7(9) . . ?
C21_11 C26_11 H26_11 119.2 . . ?
C25_11 C26_11 H26_11 119.2 . . ?
C25_11 C27_11 H27A_11 109.7 . . ?
C25_11 C27_11 H27B_11 109.7 . . ?
C25_11 C27_11 C28_11 109.93(17) . . ?
H27A_11 C27_11 H27B_11 108.2 . . ?
C28_11 C27_11 H27A_11 109.7 . . ?
C28_11 C27_11 H27B_11 109.7 . . ?
C27_11 C28_11 H28A_11 109.7 . . ?
C27_11 C28_11 H28B_11 109.7 . . ?
C27_11 C28_11 C29_11 109.78(17) . . ?
H28A_11 C28_11 H28B_11 108.2 . . ?
C29_11 C28_11 H28A_11 109.7 . . ?
C29_11 C28_11 H28B_11 109.7 . . ?
C28_11 C29_11 H29A_11 109.7 . . ?
C28_11 C29_11 H29B_11 109.7 . . ?
H29A_11 C29_11 H29B_11 108.2 . . ?
C2A_11 C29_11 C28_11 109.90(16) . . ?
C2A_11 C29_11 H29A_11 109.7 . . ?
C2A_11 C29_11 H29B_11 109.7 . . ?
C29_11 C2A_11 H2AA_11 109.7 . . ?
C29_11 C2A_11 H2AB_11 109.7 . . ?
C29_11 C2A_11 C2B_11 109.82(16) . . ?
H2AA_11 C2A_11 H2AB_11 108.2 . . ?
C2B_11 C2A_11 H2AA_11 109.7 . . ?
C2B_11 C2A_11 H2AB_11 109.7 . . ?
C2A_11 C2B_11 H2BA_11 109.7 . . ?
C2A_11 C2B_11 H2BB_11 109.7 . . ?
H2BA_11 C2B_11 H2BB_11 108.2 . . ?
C2C_11 C2B_11 C2A_11 109.85(17) . . ?
C2C_11 C2B_11 H2BA_11 109.7 . . ?
C2C_11 C2B_11 H2BB_11 109.7 . . ?
C2B_11 C2C_11 H2CA_11 109.7 . . ?
C2B_11 C2C_11 H2CB_11 109.7 . . ?
H2CA_11 C2C_11 H2CB_11 108.2 . . ?
C2D_11 C2C_11 C2B_11 109.82(17) . . ?
C2D_11 C2C_11 H2CA_11 109.7 . . ?
C2D_11 C2C_11 H2CB_11 109.7 . . ?
C2C_11 C2D_11 H2DA_11 109.7 . . ?
C2C_11 C2D_11 H2DB_11 109.7 . . ?
C2C_11 C2D_11 C2E_11 109.84(17) . . ?
H2DA_11 C2D_11 H2DB_11 108.2 . . ?
C2E_11 C2D_11 H2DA_11 109.7 . . ?
C2E_11 C2D_11 H2DB_11 109.7 . . ?
C2D_11 C2E_11 H2EA_11 109.5 . . ?
C2D_11 C2E_11 H2EB_11 109.5 . . ?
C2D_11 C2E_11 H2EC_11 109.5 . . ?
H2EA_11 C2E_11 H2EB_11 109.5 . . ?
H2EA_11 C2E_11 H2EC_11 109.5 . . ?
H2EB_11 C2E_11 H2EC_11 109.5 . . ?
C24'_10 C1_12 H1_12 113.7 . . ?
C2_12 C1_12 C24'_10 133(3) . . ?
C2_12 C1_12 H1_12 113.7 . . ?
C1_12 C2_12 C11_12 128.8(18) . . ?
C1_12 C2_12 C21_12 124.6(18) . . ?
C11_12 C2_12 C21_12 106.6(13) . . ?
C12_12 C11_12 C2_12 107.0(12) . . ?
C16_12 C11_12 C2_12 131.2(13) . . ?
C16_12 C11_12 C12_12 121.5(11) . . ?
C11_12 C12_12 C22_12 109.6(9) . . ?
C13_12 C12_12 C11_12 116.8(10) . . ?
C13_12 C12_12 C22_12 133.5(11) . . ?
C12_12 C13_12 H13_12 119.4 . . ?
C14_12 C13_12 C12_12 121.2(11) . . ?
C14_12 C13_12 H13_12 119.4 . . ?
C13_12 C14_12 H14_12 119.6 . . ?
C15_12 C14_12 C13_12 120.8(12) . . ?
C15_12 C14_12 H14_12 119.6 . . ?
C14_12 C15_12 C16_12 118.3(10) . . ?
C14_12 C15_12 C17_12 123.0(15) . . ?
C16_12 C15_12 C17_12 118.6(15) . . ?
C11_12 C16_12 C15_12 121.3(11) . . ?
C11_12 C16_12 H16_12 119.4 . . ?
C15_12 C16_12 H16_12 119.4 . . ?
C15_12 C17_12 H17A_12 109.7 . . ?
C15_12 C17_12 H17B_12 109.7 . . ?
H17A_12 C17_12 H17B_12 108.2 . . ?
C18_12 C17_12 C15_12 109.79(17) . . ?
C18_12 C17_12 H17A_12 109.7 . . ?
C18_12 C17_12 H17B_12 109.7 . . ?
C17_12 C18_12 H18A_12 109.7 . . ?
C17_12 C18_12 H18B_12 109.7 . . ?
H18A_12 C18_12 H18B_12 108.2 . . ?
C19_12 C18_12 C17_12 109.84(17) . . ?
C19_12 C18_12 H18A_12 109.7 . . ?
C19_12 C18_12 H18B_12 109.7 . . ?
C18_12 C19_12 H19A_12 109.7 . . ?
C18_12 C19_12 H19B_12 109.7 . . ?
C18_12 C19_12 C1A_12 109.73(16) . . ?
H19A_12 C19_12 H19B_12 108.2 . . ?
C1A_12 C19_12 H19A_12 109.7 . . ?
C1A_12 C19_12 H19B_12 109.7 . . ?
C19_12 C1A_12 H1AA_12 109.7 . . ?
C19_12 C1A_12 H1AB_12 109.7 . . ?
H1AA_12 C1A_12 H1AB_12 108.2 . . ?
C1B_12 C1A_12 C19_12 109.79(16) . . ?
C1B_12 C1A_12 H1AA_12 109.7 . . ?
C1B_12 C1A_12 H1AB_12 109.7 . . ?
C1A_12 C1B_12 H1BA_12 109.7 . . ?
C1A_12 C1B_12 H1BB_12 109.7 . . ?
H1BA_12 C1B_12 H1BB_12 108.2 . . ?
C1C_12 C1B_12 C1A_12 109.79(17) . . ?
C1C_12 C1B_12 H1BA_12 109.7 . . ?
C1C_12 C1B_12 H1BB_12 109.7 . . ?
C1B_12 C1C_12 H1CA_12 109.7 . . ?
C1B_12 C1C_12 H1CB_12 109.7 . . ?
C1B_12 C1C_12 C1D_12 109.81(16) . . ?
H1CA_12 C1C_12 H1CB_12 108.2 . . ?
C1D_12 C1C_12 H1CA_12 109.7 . . ?
C1D_12 C1C_12 H1CB_12 109.7 . . ?
C1C_12 C1D_12 H1DA_12 109.7 . . ?
C1C_12 C1D_12 H1DB_12 109.7 . . ?
H1DA_12 C1D_12 H1DB_12 108.2 . . ?
C1E_12 C1D_12 C1C_12 109.82(17) . . ?
C1E_12 C1D_12 H1DA_12 109.7 . . ?
C1E_12 C1D_12 H1DB_12 109.7 . . ?
C1D_12 C1E_12 H1EA_12 109.5 . . ?
C1D_12 C1E_12 H1EB_12 109.5 . . ?
C1D_12 C1E_12 H1EC_12 109.5 . . ?
H1EA_12 C1E_12 H1EB_12 109.5 . . ?
H1EA_12 C1E_12 H1EC_12 109.5 . . ?
H1EB_12 C1E_12 H1EC_12 109.5 . . ?
C22_12 C21_12 C2_12 106.0(12) . . ?
C26_12 C21_12 C2_12 133.7(13) . . ?
C26_12 C21_12 C22_12 120.1(11) . . ?
C21_12 C22_12 C12_12 110.0(9) . . ?
C23_12 C22_12 C12_12 132.2(11) . . ?
C23_12 C22_12 C21_12 117.7(11) . . ?
C22_12 C23_12 H23_12 119.2 . . ?
C22_12 C23_12 C24_12 121.6(11) . . ?
C24_12 C23_12 H23_12 119.2 . . ?
C23_12 C24_12 H24_12 119.7 . . ?
C25_12 C24_12 C23_12 120.5(12) . . ?
C25_12 C24_12 H24_12 119.7 . . ?
C24_12 C25_12 C26_12 118.0(10) . . ?
C24_12 C25_12 C27_12 109.7(18) . . ?
C26_12 C25_12 C27_12 131.7(19) . . ?
C21_12 C26_12 C25_12 121.8(11) . . ?
C21_12 C26_12 H26_12 119.1 . . ?
C25_12 C26_12 H26_12 119.1 . . ?
C25_12 C27_12 H27A_12 109.7 . . ?
C25_12 C27_12 H27B_12 109.7 . . ?
H27A_12 C27_12 H27B_12 108.2 . . ?
C28_12 C27_12 C25_12 109.81(17) . . ?
C28_12 C27_12 H27A_12 109.7 . . ?
C28_12 C27_12 H27B_12 109.7 . . ?
C27_12 C28_12 H28A_12 109.7 . . ?
C27_12 C28_12 H28B_12 109.7 . . ?
H28A_12 C28_12 H28B_12 108.2 . . ?
C29_12 C28_12 C27_12 109.82(17) . . ?
C29_12 C28_12 H28A_12 109.7 . . ?
C29_12 C28_12 H28B_12 109.7 . . ?
C28_12 C29_12 H29A_12 109.7 . . ?
C28_12 C29_12 H29B_12 109.7 . . ?
C28_12 C29_12 C2A_12 109.83(17) . . ?
H29A_12 C29_12 H29B_12 108.2 . . ?
C2A_12 C29_12 H29A_12 109.7 . . ?
C2A_12 C29_12 H29B_12 109.7 . . ?
C29_12 C2A_12 H2AA_12 109.7 . . ?
C29_12 C2A_12 H2AB_12 109.7 . . ?
C29_12 C2A_12 C2B_12 109.80(17) . . ?
H2AA_12 C2A_12 H2AB_12 108.2 . . ?
C2B_12 C2A_12 H2AA_12 109.7 . . ?
C2B_12 C2A_12 H2AB_12 109.7 . . ?
C2A_12 C2B_12 H2BA_12 109.7 . . ?
C2A_12 C2B_12 H2BB_12 109.7 . . ?
H2BA_12 C2B_12 H2BB_12 108.2 . . ?
C2C_12 C2B_12 C2A_12 109.82(17) . . ?
C2C_12 C2B_12 H2BA_12 109.7 . . ?
C2C_12 C2B_12 H2BB_12 109.7 . . ?
C2B_12 C2C_12 H2CA_12 109.7 . . ?
C2B_12 C2C_12 H2CB_12 109.7 . . ?
C2B_12 C2C_12 C2D_12 109.80(17) . . ?
H2CA_12 C2C_12 H2CB_12 108.2 . . ?
C2D_12 C2C_12 H2CA_12 109.7 . . ?
C2D_12 C2C_12 H2CB_12 109.7 . . ?
C2C_12 C2D_12 H2DA_12 109.7 . . ?
C2C_12 C2D_12 H2DB_12 109.7 . . ?
H2DA_12 C2D_12 H2DB_12 108.2 . . ?
C2E_12 C2D_12 C2C_12 109.82(17) . . ?
C2E_12 C2D_12 H2DA_12 109.7 . . ?
C2E_12 C2D_12 H2DB_12 109.7 . . ?
C2D_12 C2E_12 H2EA_12 109.5 . . ?
C2D_12 C2E_12 H2EB_12 109.5 . . ?
C2D_12 C2E_12 H2EC_12 109.5 . . ?
H2EA_12 C2E_12 H2EB_12 109.5 . . ?
H2EA_12 C2E_12 H2EC_12 109.5 . . ?
H2EB_12 C2E_12 H2EC_12 109.5 . . ?
C5'_20 S1'_20 C2'_20 93.1(13) . . ?
C3'_20 C2'_20 S1'_20 114(2) . . ?
C3'_20 C2'_20 C11'_20 127.1(18) . . ?
C11'_20 C2'_20 S1'_20 119.3(17) . . ?
C2'_20 C3'_20 H3'_20 126.5 . . ?
C2'_20 C3'_20 C4'_20 107(3) . . ?
C4'_20 C3'_20 H3'_20 126.5 . . ?
C3'_20 C4'_20 H4'_20 120.2 . . ?
C5'_20 C4'_20 C3'_20 120(2) . . ?
C5'_20 C4'_20 H4'_20 120.2 . . ?
C4'_20 C5'_20 S1'_20 106.7(17) . . ?
C4'_20 C5'_20 C21'_20 130.7(17) . . ?
C21'_20 C5'_20 S1'_20 122.6(16) . . ?
C12'_20 C11'_20 C2'_20 124.7(16) . . ?
C16'_20 C11'_20 C2'_20 119.3(16) . . ?
C16'_20 C11'_20 C12'_20 116.0(11) . . ?
C11'_20 C12'_20 H12'_20 118.6 . . ?
C11'_20 C12'_20 C13'_20 122.9(11) . . ?
C13'_20 C12'_20 H12'_20 118.6 . . ?
C12'_20 C13'_20 H13'_20 119.7 . . ?
C14'_20 C13'_20 C12'_20 120.5(11) . . ?
C14'_20 C13'_20 H13'_20 119.7 . . ?
C13'_20 C14'_20 C1_21 122.2(18) . . ?
C15'_20 C14'_20 C13'_20 117.5(11) . . ?
C15'_20 C14'_20 C1_21 119.6(19) . . ?
C14'_20 C15'_20 H15'_20 119.4 . . ?
C14'_20 C15'_20 C16'_20 121.1(11) . . ?
C16'_20 C15'_20 H15'_20 119.4 . . ?
C11'_20 C16'_20 C15'_20 122.0(11) . . ?
C11'_20 C16'_20 H16'_20 119.0 . . ?
C15'_20 C16'_20 H16'_20 119.0 . . ?
C22'_20 C21'_20 C5'_20 119.8(17) . . ?
C22'_20 C21'_20 C26'_20 116.4(12) . . ?
C26'_20 C21'_20 C5'_20 123.7(17) . . ?
C21'_20 C22'_20 H22'_20 118.6 . . ?
C21'_20 C22'_20 C23'_20 122.9(12) . . ?
C23'_20 C22'_20 H22'_20 118.6 . . ?
C22'_20 C23'_20 H23'_20 120.2 . . ?
C24'_20 C23'_20 C22'_20 119.6(13) . . ?
C24'_20 C23'_20 H23'_20 120.2 . . ?
C23'_20 C24'_20 C1_22 117(2) . . ?
C25'_20 C24'_20 C23'_20 117.8(13) . . ?
C25'_20 C24'_20 C1_22 124(2) . . ?
C24'_20 C25'_20 H25'_20 119.5 . . ?
C24'_20 C25'_20 C26'_20 120.9(12) . . ?
C26'_20 C25'_20 H25'_20 119.5 . . ?
C21'_20 C26'_20 C25'_20 121.9(12) . . ?
C21'_20 C26'_20 H26'_20 119.1 . . ?
C25'_20 C26'_20 H26'_20 119.1 . . ?
C14'_20 C1_21 H1_21 113.3 . . ?
C2_21 C1_21 C14'_20 133(3) . . ?
C2_21 C1_21 H1_21 113.3 . . ?
C1_21 C2_21 C11_21 133(2) . . ?
C1_21 C2_21 C21_21 120(2) . . ?
C11_21 C2_21 C21_21 106.7(12) . . ?
C12_21 C11_21 C2_21 106.8(11) . . ?
C16_21 C11_21 C2_21 132.7(13) . . ?
C16_21 C11_21 C12_21 120.4(10) . . ?
C11_21 C12_21 C22_21 109.7(9) . . ?
C13_21 C12_21 C11_21 117.2(10) . . ?
C13_21 C12_21 C22_21 133.0(11) . . ?
C12_21 C13_21 H13_21 119.1 . . ?
C14_21 C13_21 C12_21 121.7(11) . . ?
C14_21 C13_21 H13_21 119.1 . . ?
C13_21 C14_21 H14_21 119.7 . . ?
C15_21 C14_21 C13_21 120.7(11) . . ?
C15_21 C14_21 H14_21 119.7 . . ?
C14_21 C15_21 C16_21 117.9(9) . . ?
C14_21 C15_21 C17_21 121.9(15) . . ?
C16_21 C15_21 C17_21 118.1(14) . . ?
C11_21 C16_21 C15_21 122.0(10) . . ?
C11_21 C16_21 H16_21 119.0 . . ?
C15_21 C16_21 H16_21 119.0 . . ?
C15_21 C17_21 H17A_21 109.7 . . ?
C15_21 C17_21 H17B_21 109.7 . . ?
C15_21 C17_21 C18_21 109.83(17) . . ?
H17A_21 C17_21 H17B_21 108.2 . . ?
C18_21 C17_21 H17A_21 109.7 . . ?
C18_21 C17_21 H17B_21 109.7 . . ?
C17_21 C18_21 H18A_21 109.7 . . ?
C17_21 C18_21 H18B_21 109.7 . . ?
H18A_21 C18_21 H18B_21 108.2 . . ?
C19_21 C18_21 C17_21 109.80(16) . . ?
C19_21 C18_21 H18A_21 109.7 . . ?
C19_21 C18_21 H18B_21 109.7 . . ?
C18_21 C19_21 H19A_21 109.7 . . ?
C18_21 C19_21 H19B_21 109.7 . . ?
C18_21 C19_21 C1A_21 109.85(16) . . ?
H19A_21 C19_21 H19B_21 108.2 . . ?
C1A_21 C19_21 H19A_21 109.7 . . ?
C1A_21 C19_21 H19B_21 109.7 . . ?
C19_21 C1A_21 H1AA_21 109.7 . . ?
C19_21 C1A_21 H1AB_21 109.7 . . ?
H1AA_21 C1A_21 H1AB_21 108.2 . . ?
C1B_21 C1A_21 C19_21 109.78(16) . . ?
C1B_21 C1A_21 H1AA_21 109.7 . . ?
C1B_21 C1A_21 H1AB_21 109.7 . . ?
C1A_21 C1B_21 H1BA_21 109.7 . . ?
C1A_21 C1B_21 H1BB_21 109.7 . . ?
H1BA_21 C1B_21 H1BB_21 108.2 . . ?
C1C_21 C1B_21 C1A_21 109.88(16) . . ?
C1C_21 C1B_21 H1BA_21 109.7 . . ?
C1C_21 C1B_21 H1BB_21 109.7 . . ?
C1B_21 C1C_21 H1CA_21 109.7 . . ?
C1B_21 C1C_21 H1CB_21 109.7 . . ?
C1B_21 C1C_21 C1D_21 109.82(17) . . ?
H1CA_21 C1C_21 H1CB_21 108.2 . . ?
C1D_21 C1C_21 H1CA_21 109.7 . . ?
C1D_21 C1C_21 H1CB_21 109.7 . . ?
C1C_21 C1D_21 H1DA_21 109.7 . . ?
C1C_21 C1D_21 H1DB_21 109.7 . . ?
C1C_21 C1D_21 C1E_21 109.83(17) . . ?
H1DA_21 C1D_21 H1DB_21 108.2 . . ?
C1E_21 C1D_21 H1DA_21 109.7 . . ?
C1E_21 C1D_21 H1DB_21 109.7 . . ?
C1D_21 C1E_21 H1EA_21 109.5 . . ?
C1D_21 C1E_21 H1EB_21 109.5 . . ?
C1D_21 C1E_21 H1EC_21 109.5 . . ?
H1EA_21 C1E_21 H1EB_21 109.5 . . ?
H1EA_21 C1E_21 H1EC_21 109.5 . . ?
H1EB_21 C1E_21 H1EC_21 109.5 . . ?
C22_21 C21_21 C2_21 106.9(10) . . ?
C26_21 C21_21 C2_21 132.1(12) . . ?
C26_21 C21_21 C22_21 120.9(11) . . ?
C21_21 C22_21 C12_21 109.8(9) . . ?
C23_21 C22_21 C12_21 133.3(10) . . ?
C23_21 C22_21 C21_21 116.9(10) . . ?
C22_21 C23_21 H23_21 119.2 . . ?
C24_21 C23_21 C22_21 121.5(11) . . ?
C24_21 C23_21 H23_21 119.2 . . ?
C23_21 C24_21 H24_21 120.1 . . ?
C25_21 C24_21 C23_21 119.8(12) . . ?
C25_21 C24_21 H24_21 120.1 . . ?
C24_21 C25_21 C26_21 118.8(10) . . ?
C24_21 C25_21 C27_21 128.6(13) . . ?
C26_21 C25_21 C27_21 109.4(9) . . ?
C21_21 C26_21 C25_21 120.9(10) . . ?
C21_21 C26_21 H26_21 119.6 . . ?
C25_21 C26_21 H26_21 119.6 . . ?
C25_21 C27_21 H27A_21 109.7 . . ?
C25_21 C27_21 H27B_21 109.7 . . ?
C25_21 C27_21 C28_21 109.85(16) . . ?
H27A_21 C27_21 H27B_21 108.2 . . ?
C28_21 C27_21 H27A_21 109.7 . . ?
C28_21 C27_21 H27B_21 109.7 . . ?
C27_21 C28_21 H28A_21 109.7 . . ?
C27_21 C28_21 H28B_21 109.7 . . ?
H28A_21 C28_21 H28B_21 108.2 . . ?
C29_21 C28_21 C27_21 109.68(16) . . ?
C29_21 C28_21 H28A_21 109.7 . . ?
C29_21 C28_21 H28B_21 109.7 . . ?
C28_21 C29_21 H29A_21 109.7 . . ?
C28_21 C29_21 H29B_21 109.7 . . ?
H29A_21 C29_21 H29B_21 108.2 . . ?
C2A_21 C29_21 C28_21 109.94(16) . . ?
C2A_21 C29_21 H29A_21 109.7 . . ?
C2A_21 C29_21 H29B_21 109.7 . . ?
C29_21 C2A_21 H2AA_21 109.7 . . ?
C29_21 C2A_21 H2AB_21 109.7 . . ?
C29_21 C2A_21 C2B_21 109.74(16) . . ?
H2AA_21 C2A_21 H2AB_21 108.2 . . ?
C2B_21 C2A_21 H2AA_21 109.7 . . ?
C2B_21 C2A_21 H2AB_21 109.7 . . ?
C2A_21 C2B_21 H2BA_21 109.7 . . ?
C2A_21 C2B_21 H2BB_21 109.7 . . ?
H2BA_21 C2B_21 H2BB_21 108.2 . . ?
C2C_21 C2B_21 C2A_21 109.89(16) . . ?
C2C_21 C2B_21 H2BA_21 109.7 . . ?
C2C_21 C2B_21 H2BB_21 109.7 . . ?
C2B_21 C2C_21 H2CA_21 109.7 . . ?
C2B_21 C2C_21 H2CB_21 109.7 . . ?
C2B_21 C2C_21 C2D_21 109.77(16) . . ?
H2CA_21 C2C_21 H2CB_21 108.2 . . ?
C2D_21 C2C_21 H2CA_21 109.7 . . ?
C2D_21 C2C_21 H2CB_21 109.7 . . ?
C2C_21 C2D_21 H2DA_21 109.7 . . ?
C2C_21 C2D_21 H2DB_21 109.7 . . ?
H2DA_21 C2D_21 H2DB_21 108.2 . . ?
C2E_21 C2D_21 C2C_21 109.86(16) . . ?
C2E_21 C2D_21 H2DA_21 109.7 . . ?
C2E_21 C2D_21 H2DB_21 109.7 . . ?
C2D_21 C2E_21 H2EA_21 109.5 . . ?
C2D_21 C2E_21 H2EB_21 109.5 . . ?
C2D_21 C2E_21 H2EC_21 109.5 . . ?
H2EA_21 C2E_21 H2EB_21 109.5 . . ?
H2EA_21 C2E_21 H2EC_21 109.5 . . ?
H2EB_21 C2E_21 H2EC_21 109.5 . . ?
C24'_20 C1_22 H1_22 118.6 . . ?
C2_22 C1_22 C24'_20 123(3) . . ?
C2_22 C1_22 H1_22 118.6 . . ?
C1_22 C2_22 C11_22 121(2) . . ?
C1_22 C2_22 C21_22 131(2) . . ?
C21_22 C2_22 C11_22 107.3(13) . . ?
C12_22 C11_22 C2_22 106.5(12) . . ?
C16_22 C11_22 C2_22 132.4(14) . . ?
C16_22 C11_22 C12_22 121.0(11) . . ?
C11_22 C12_22 C22_22 109.9(9) . . ?
C13_22 C12_22 C11_22 116.8(11) . . ?
C13_22 C12_22 C22_22 133.3(12) . . ?
C12_22 C13_22 H13_22 119.2 . . ?
C14_22 C13_22 C12_22 121.6(12) . . ?
C14_22 C13_22 H13_22 119.2 . . ?
C13_22 C14_22 H14_22 119.5 . . ?
C15_22 C14_22 C13_22 121.0(12) . . ?
C15_22 C14_22 H14_22 119.5 . . ?
C14_22 C15_22 C16_22 117.5(10) . . ?
C14_22 C15_22 C17_22 121.9(18) . . ?
C16_22 C15_22 C17_22 120.1(18) . . ?
C11_22 C16_22 C15_22 121.6(11) . . ?
C11_22 C16_22 H16_22 119.2 . . ?
C15_22 C16_22 H16_22 119.2 . . ?
C15_22 C17_22 H17A_22 109.7 . . ?
C15_22 C17_22 H17B_22 109.7 . . ?
H17A_22 C17_22 H17B_22 108.2 . . ?
C18_22 C17_22 C15_22 109.86(18) . . ?
C18_22 C17_22 H17A_22 109.7 . . ?
C18_22 C17_22 H17B_22 109.7 . . ?
C17_22 C18_22 H18A_22 109.7 . . ?
C17_22 C18_22 H18B_22 109.7 . . ?
H18A_22 C18_22 H18B_22 108.2 . . ?
C19_22 C18_22 C17_22 109.79(17) . . ?
C19_22 C18_22 H18A_22 109.7 . . ?
C19_22 C18_22 H18B_22 109.7 . . ?
C18_22 C19_22 H19A_22 109.7 . . ?
C18_22 C19_22 H19B_22 109.7 . . ?
C18_22 C19_22 C1A_22 109.85(17) . . ?
H19A_22 C19_22 H19B_22 108.2 . . ?
C1A_22 C19_22 H19A_22 109.7 . . ?
C1A_22 C19_22 H19B_22 109.7 . . ?
C19_22 C1A_22 H1AA_22 109.7 . . ?
C19_22 C1A_22 H1AB_22 109.7 . . ?
C19_22 C1A_22 C1B_22 109.80(18) . . ?
H1AA_22 C1A_22 H1AB_22 108.2 . . ?
C1B_22 C1A_22 H1AA_22 109.7 . . ?
C1B_22 C1A_22 H1AB_22 109.7 . . ?
C1A_22 C1B_22 H1BA_22 109.7 . . ?
C1A_22 C1B_22 H1BB_22 109.7 . . ?
H1BA_22 C1B_22 H1BB_22 108.2 . . ?
C1C_22 C1B_22 C1A_22 109.83(18) . . ?
C1C_22 C1B_22 H1BA_22 109.7 . . ?
C1C_22 C1B_22 H1BB_22 109.7 . . ?
C1B_22 C1C_22 H1CA_22 109.7 . . ?
C1B_22 C1C_22 H1CB_22 109.7 . . ?
H1CA_22 C1C_22 H1CB_22 108.2 . . ?
C1D_22 C1C_22 C1B_22 109.83(16) . . ?
C1D_22 C1C_22 H1CA_22 109.7 . . ?
C1D_22 C1C_22 H1CB_22 109.7 . . ?
C1C_22 C1D_22 H1DA_22 109.7 . . ?
C1C_22 C1D_22 H1DB_22 109.7 . . ?
C1C_22 C1D_22 C1E_22 109.83(19) . . ?
H1DA_22 C1D_22 H1DB_22 108.2 . . ?
C1E_22 C1D_22 H1DA_22 109.7 . . ?
C1E_22 C1D_22 H1DB_22 109.7 . . ?
C1D_22 C1E_22 H1EA_22 109.5 . . ?
C1D_22 C1E_22 H1EB_22 109.5 . . ?
C1D_22 C1E_22 H1EC_22 109.5 . . ?
H1EA_22 C1E_22 H1EB_22 109.5 . . ?
H1EA_22 C1E_22 H1EC_22 109.5 . . ?
H1EB_22 C1E_22 H1EC_22 109.5 . . ?
C22_22 C21_22 C2_22 106.0(12) . . ?
C26_22 C21_22 C2_22 133.0(14) . . ?
C26_22 C21_22 C22_22 121.0(12) . . ?
C21_22 C22_22 C12_22 110.1(10) . . ?
C23_22 C22_22 C12_22 133.1(12) . . ?
C23_22 C22_22 C21_22 116.7(11) . . ?
C22_22 C23_22 H23_22 119.1 . . ?
C24_22 C23_22 C22_22 121.9(12) . . ?
C24_22 C23_22 H23_22 119.1 . . ?
C23_22 C24_22 H24_22 119.4 . . ?
C25_22 C24_22 C23_22 121.2(12) . . ?
C25_22 C24_22 H24_22 119.4 . . ?
C24_22 C25_22 C26_22 117.4(10) . . ?
C24_22 C25_22 C27_22 132.3(14) . . ?
C26_22 C25_22 C27_22 110.2(14) . . ?
C21_22 C26_22 C25_22 121.9(11) . . ?
C21_22 C26_22 H26_22 119.0 . . ?
C25_22 C26_22 H26_22 119.0 . . ?
C25_22 C27_22 H27A_22 109.7 . . ?
C25_22 C27_22 H27B_22 109.7 . . ?
H27A_22 C27_22 H27B_22 108.2 . . ?
C28_22 C27_22 C25_22 109.84(16) . . ?
C28_22 C27_22 H27A_22 109.7 . . ?
C28_22 C27_22 H27B_22 109.7 . . ?
C27_22 C28_22 H28A_22 109.7 . . ?
C27_22 C28_22 H28B_22 109.7 . . ?
C27_22 C28_22 C29_22 109.82(17) . . ?
H28A_22 C28_22 H28B_22 108.2 . . ?
C29_22 C28_22 H28A_22 109.7 . . ?
C29_22 C28_22 H28B_22 109.7 . . ?
C28_22 C29_22 H29A_22 109.7 . . ?
C28_22 C29_22 H29B_22 109.7 . . ?
H29A_22 C29_22 H29B_22 108.2 . . ?
C2A_22 C29_22 C28_22 109.82(19) . . ?
C2A_22 C29_22 H29A_22 109.7 . . ?
C2A_22 C29_22 H29B_22 109.7 . . ?
C29_22 C2A_22 H2AA_22 109.7 . . ?
C29_22 C2A_22 H2AB_22 109.7 . . ?
C29_22 C2A_22 C2B_22 109.84(17) . . ?
H2AA_22 C2A_22 H2AB_22 108.2 . . ?
C2B_22 C2A_22 H2AA_22 109.7 . . ?
C2B_22 C2A_22 H2AB_22 109.7 . . ?
C2A_22 C2B_22 H2BA_22 109.7 . . ?
C2A_22 C2B_22 H2BB_22 109.7 . . ?
H2BA_22 C2B_22 H2BB_22 108.2 . . ?
C2C_22 C2B_22 C2A_22 109.81(18) . . ?
C2C_22 C2B_22 H2BA_22 109.7 . . ?
C2C_22 C2B_22 H2BB_22 109.7 . . ?
C2B_22 C2C_22 H2CA_22 109.7 . . ?
C2B_22 C2C_22 H2CB_22 109.7 . . ?
C2B_22 C2C_22 C2D_22 109.81(17) . . ?
H2CA_22 C2C_22 H2CB_22 108.2 . . ?
C2D_22 C2C_22 H2CA_22 109.7 . . ?
C2D_22 C2C_22 H2CB_22 109.7 . . ?
C2C_22 C2D_22 H2DA_22 109.7 . . ?
C2C_22 C2D_22 H2DB_22 109.7 . . ?
C2C_22 C2D_22 C2E_22 109.81(17) . . ?
H2DA_22 C2D_22 H2DB_22 108.2 . . ?
C2E_22 C2D_22 H2DA_22 109.7 . . ?
C2E_22 C2D_22 H2DB_22 109.7 . . ?
C2D_22 C2E_22 H2EA_22 109.5 . . ?
C2D_22 C2E_22 H2EB_22 109.5 . . ?
C2D_22 C2E_22 H2EC_22 109.5 . . ?
H2EA_22 C2E_22 H2EB_22 109.5 . . ?
H2EA_22 C2E_22 H2EC_22 109.5 . . ?
H2EB_22 C2E_22 H2EC_22 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1'_10 C2'_10 C3'_10 C4'_10 1.4(17) . . . . ?
S1'_10 C2'_10 C11'_10 C12'_10 -11(3) . . . . ?
S1'_10 C2'_10 C11'_10 C16'_10 -178(2) . . . . ?
S1'_10 C5'_10 C21'_10 C22'_10 19(3) . . . . ?
S1'_10 C5'_10 C21'_10 C26'_10 -165(2) . . . . ?
C2'_10 S1'_10 C5'_10 C4'_10 3(2) . . . . ?
C2'_10 S1'_10 C5'_10 C21'_10 179(2) . . . . ?
C2'_10 C3'_10 C4'_10 C5'_10 1(3) . . . . ?
C2'_10 C11'_10 C12'_10 C13'_10 -170(2) . . . . ?
C2'_10 C11'_10 C16'_10 C15'_10 175(2) . . . . ?
C3'_10 C2'_10 C11'_10 C12'_10 174.3(17) . . . . ?
C3'_10 C2'_10 C11'_10 C16'_10 8(4) . . . . ?
C3'_10 C4'_10 C5'_10 S1'_10 -3(3) . . . . ?
C3'_10 C4'_10 C5'_10 C21'_10 -178(2) . . . . ?
C4'_10 C5'_10 C21'_10 C22'_10 -166(2) . . . . ?
C4'_10 C5'_10 C21'_10 C26'_10 10(4) . . . . ?
C5'_10 S1'_10 C2'_10 C3'_10 -2.6(12) . . . . ?
C5'_10 S1'_10 C2'_10 C11'_10 -178(2) . . . . ?
C5'_10 C21'_10 C22'_10 C23'_10 176(2) . . . . ?
C5'_10 C21'_10 C26'_10 C25'_10 -178(2) . . . . ?
C11'_10 C2'_10 C3'_10 C4'_10 176(3) . . . . ?
C11'_10 C12'_10 C13'_10 C14'_10 -1(2) . . . . ?
C12'_10 C11'_10 C16'_10 C15'_10 8(4) . . . . ?
C12'_10 C13'_10 C14'_10 C15'_10 0(4) . . . . ?
C12'_10 C13'_10 C14'_10 C1_11 168(2) . . . . ?
C13'_10 C14'_10 C15'_10 C16'_10 5(5) . . . . ?
C13'_10 C14'_10 C1_11 C2_11 23(5) . . . . ?
C14'_10 C15'_10 C16'_10 C11'_10 -10(5) . . . . ?
C14'_10 C1_11 C2_11 C11_11 16(6) . . . . ?
C14'_10 C1_11 C2_11 C21_11 -167(3) . . . . ?
C15'_10 C14'_10 C1_11 C2_11 -168(3) . . . . ?
C16'_10 C11'_10 C12'_10 C13'_10 -3(2) . . . . ?
C21'_10 C22'_10 C23'_10 C24'_10 -1(2) . . . . ?
C22'_10 C21'_10 C26'_10 C25'_10 -2(3) . . . . ?
C22'_10 C23'_10 C24'_10 C25'_10 5(3) . . . . ?
C22'_10 C23'_10 C24'_10 C1_12 -178(2) . . . . ?
C23'_10 C24'_10 C25'_10 C26'_10 -7(4) . . . . ?
C23'_10 C24'_10 C1_12 C2_12 -129(3) . . . . ?
C24'_10 C25'_10 C26'_10 C21'_10 6(4) . . . . ?
C24'_10 C1_12 C2_12 C11_12 -166(3) . . . . ?
C24'_10 C1_12 C2_12 C21_12 12(4) . . . . ?
C25'_10 C24'_10 C1_12 C2_12 48(4) . . . . ?
C26'_10 C21'_10 C22'_10 C23'_10 0(2) . . . . ?
C1_11 C14'_10 C15'_10 C16'_10 -164(3) . . . . ?
C1_11 C2_11 C11_11 C12_11 -176(3) . . . . ?
C1_11 C2_11 C11_11 C16_11 5(6) . . . . ?
C1_11 C2_11 C21_11 C22_11 174(3) . . . . ?
C1_11 C2_11 C21_11 C26_11 3(4) . . . . ?
C2_11 C11_11 C12_11 C13_11 -179(2) . . . . ?
C2_11 C11_11 C12_11 C22_11 -4(2) . . . . ?
C2_11 C11_11 C16_11 C15_11 -180(3) . . . . ?
C2_11 C21_11 C22_11 C12_11 6(2) . . . . ?
C2_11 C21_11 C22_11 C23_11 -173(2) . . . . ?
C2_11 C21_11 C26_11 C25_11 171(3) . . . . ?
C11_11 C2_11 C21_11 C22_11 -8(3) . . . . ?
C11_11 C2_11 C21_11 C26_11 -180(2) . . . . ?
C11_11 C12_11 C13_11 C14_11 3(2) . . . . ?
C11_11 C12_11 C22_11 C21_11 -2(2) . . . . ?
C11_11 C12_11 C22_11 C23_11 177.7(18) . . . . ?
C12_11 C11_11 C16_11 C15_11 1(3) . . . . ?
C12_11 C13_11 C14_11 C15_11 -7(3) . . . . ?
C12_11 C22_11 C23_11 C24_11 178(3) . . . . ?
C13_11 C12_11 C22_11 C21_11 173.1(19) . . . . ?
C13_11 C12_11 C22_11 C23_11 -7(3) . . . . ?
C13_11 C14_11 C15_11 C16_11 8(4) . . . . ?
C13_11 C14_11 C15_11 C17_11 -171.7(19) . . . . ?
C14_11 C15_11 C16_11 C11_11 -5(3) . . . . ?
C14_11 C15_11 C17_11 C18_11 115.2(18) . . . . ?
C15_11 C17_11 C18_11 C19_11 -79.4(19) . . . . ?
C16_11 C11_11 C12_11 C13_11 0.1(18) . . . . ?
C16_11 C11_11 C12_11 C22_11 176(2) . . . . ?
C16_11 C15_11 C17_11 C18_11 -64(2) . . . . ?
C17_11 C15_11 C16_11 C11_11 174.5(18) . . . . ?
C17_11 C18_11 C19_11 C1A_11 -169(2) . . . . ?
C18_11 C19_11 C1A_11 C1B_11 175(3) . . . . ?
C19_11 C1A_11 C1B_11 C1C_11 -151(2) . . . . ?
C1A_11 C1B_11 C1C_11 C1D_11 -106(2) . . . . ?
C1B_11 C1C_11 C1D_11 C1E_11 -162(3) . . . . ?
C21_11 C2_11 C11_11 C12_11 7(3) . . . . ?
C21_11 C2_11 C11_11 C16_11 -172(2) . . . . ?
C21_11 C22_11 C23_11 C24_11 -2.2(18) . . . . ?
C22_11 C12_11 C13_11 C14_11 -172(3) . . . . ?
C22_11 C21_11 C26_11 C25_11 0(3) . . . . ?
C22_11 C23_11 C24_11 C25_11 5(3) . . . . ?
C23_11 C24_11 C25_11 C26_11 -5(3) . . . . ?
C23_11 C24_11 C25_11 C27_11 -174(2) . . . . ?
C24_11 C25_11 C26_11 C21_11 2(3) . . . . ?
C24_11 C25_11 C27_11 C28_11 -16(3) . . . . ?
C25_11 C27_11 C28_11 C29_11 -158(2) . . . . ?
C26_11 C21_11 C22_11 C12_11 179(2) . . . . ?
C26_11 C21_11 C22_11 C23_11 -0.4(19) . . . . ?
C26_11 C25_11 C27_11 C28_11 175(2) . . . . ?
C27_11 C25_11 C26_11 C21_11 173(2) . . . . ?
C27_11 C28_11 C29_11 C2A_11 -153(2) . . . . ?
C28_11 C29_11 C2A_11 C2B_11 168.3(17) . . . . ?
C29_11 C2A_11 C2B_11 C2C_11 142(3) . . . . ?
C2A_11 C2B_11 C2C_11 C2D_11 -173(3) . . . . ?
C2B_11 C2C_11 C2D_11 C2E_11 -174(3) . . . . ?
C1_12 C24'_10 C25'_10 C26'_10 176(2) . . . . ?
C1_12 C2_12 C11_12 C12_12 169(2) . . . . ?
C1_12 C2_12 C11_12 C16_12 -5(4) . . . . ?
C1_12 C2_12 C21_12 C22_12 -171(2) . . . . ?
C1_12 C2_12 C21_12 C26_12 14(4) . . . . ?
C2_12 C11_12 C12_12 C13_12 -173.9(18) . . . . ?
C2_12 C11_12 C12_12 C22_12 9(2) . . . . ?
C2_12 C11_12 C16_12 C15_12 173(2) . . . . ?
C2_12 C21_12 C22_12 C12_12 -1.3(19) . . . . ?
C2_12 C21_12 C22_12 C23_12 -177.8(19) . . . . ?
C2_12 C21_12 C26_12 C25_12 180(2) . . . . ?
C11_12 C2_12 C21_12 C22_12 6(2) . . . . ?
C11_12 C2_12 C21_12 C26_12 -168(2) . . . . ?
C11_12 C12_12 C13_12 C14_12 -2.3(18) . . . . ?
C11_12 C12_12 C22_12 C21_12 -4.7(19) . . . . ?
C11_12 C12_12 C22_12 C23_12 171.1(17) . . . . ?
C12_12 C11_12 C16_12 C15_12 0(3) . . . . ?
C12_12 C13_12 C14_12 C15_12 4(3) . . . . ?
C12_12 C22_12 C23_12 C24_12 -176(3) . . . . ?
C13_12 C12_12 C22_12 C21_12 178.5(17) . . . . ?
C13_12 C12_12 C22_12 C23_12 -6(3) . . . . ?
C13_12 C14_12 C15_12 C16_12 -3(3) . . . . ?
C13_12 C14_12 C15_12 C17_12 -179.9(15) . . . . ?
C14_12 C15_12 C16_12 C11_12 1(3) . . . . ?
C14_12 C15_12 C17_12 C18_12 -106.0(19) . . . . ?
C15_12 C17_12 C18_12 C19_12 -174.5(18) . . . . ?
C16_12 C11_12 C12_12 C13_12 0.2(18) . . . . ?
C16_12 C11_12 C12_12 C22_12 -177(2) . . . . ?
C16_12 C15_12 C17_12 C18_12 77(2) . . . . ?
C17_12 C15_12 C16_12 C11_12 178.1(15) . . . . ?
C17_12 C18_12 C19_12 C1A_12 -180(2) . . . . ?
C18_12 C19_12 C1A_12 C1B_12 -176(2) . . . . ?
C19_12 C1A_12 C1B_12 C1C_12 175.4(18) . . . . ?
C1A_12 C1B_12 C1C_12 C1D_12 -53(2) . . . . ?
C1B_12 C1C_12 C1D_12 C1E_12 -72(3) . . . . ?
C21_12 C2_12 C11_12 C12_12 -9(2) . . . . ?
C21_12 C2_12 C11_12 C16_12 177(2) . . . . ?
C21_12 C22_12 C23_12 C24_12 -0.7(19) . . . . ?
C22_12 C12_12 C13_12 C14_12 174(2) . . . . ?
C22_12 C21_12 C26_12 C25_12 6(3) . . . . ?
C22_12 C23_12 C24_12 C25_12 0(3) . . . . ?
C23_12 C24_12 C25_12 C26_12 3(3) . . . . ?
C23_12 C24_12 C25_12 C27_12 175.7(18) . . . . ?
C24_12 C25_12 C26_12 C21_12 -6(3) . . . . ?
C24_12 C25_12 C27_12 C28_12 -84(2) . . . . ?
C25_12 C27_12 C28_12 C29_12 -155.4(17) . . . . ?
C26_12 C21_12 C22_12 C12_12 174(2) . . . . ?
C26_12 C21_12 C22_12 C23_12 -2.1(19) . . . . ?
C26_12 C25_12 C27_12 C28_12 87(3) . . . . ?
C27_12 C25_12 C26_12 C21_12 -176.7(16) . . . . ?
C27_12 C28_12 C29_12 C2A_12 -77(2) . . . . ?
C28_12 C29_12 C2A_12 C2B_12 -173.7(11) . . . . ?
C29_12 C2A_12 C2B_12 C2C_12 53(3) . . . . ?
C2A_12 C2B_12 C2C_12 C2D_12 -173(2) . . . . ?
C2B_12 C2C_12 C2D_12 C2E_12 173(3) . . . . ?
S1'_20 C2'_20 C3'_20 C4'_20 -0.5(17) . . . . ?
S1'_20 C2'_20 C11'_20 C12'_20 -5(3) . . . . ?
S1'_20 C2'_20 C11'_20 C16'_20 178(2) . . . . ?
S1'_20 C5'_20 C21'_20 C22'_20 16(3) . . . . ?
S1'_20 C5'_20 C21'_20 C26'_20 -168(2) . . . . ?
C2'_20 S1'_20 C5'_20 C4'_20 -1(2) . . . . ?
C2'_20 S1'_20 C5'_20 C21'_20 -180(2) . . . . ?
C2'_20 C3'_20 C4'_20 C5'_20 0(3) . . . . ?
C2'_20 C11'_20 C12'_20 C13'_20 -176(2) . . . . ?
C2'_20 C11'_20 C16'_20 C15'_20 174(3) . . . . ?
C3'_20 C2'_20 C11'_20 C12'_20 172.7(17) . . . . ?
C3'_20 C2'_20 C11'_20 C16'_20 -5(3) . . . . ?
C3'_20 C4'_20 C5'_20 S1'_20 1(3) . . . . ?
C3'_20 C4'_20 C5'_20 C21'_20 180(3) . . . . ?
C4'_20 C5'_20 C21'_20 C22'_20 -163(3) . . . . ?
C4'_20 C5'_20 C21'_20 C26'_20 13(5) . . . . ?
C5'_20 S1'_20 C2'_20 C3'_20 0.9(13) . . . . ?
C5'_20 S1'_20 C2'_20 C11'_20 179(2) . . . . ?
C5'_20 C21'_20 C22'_20 C23'_20 177(2) . . . . ?
C5'_20 C21'_20 C26'_20 C25'_20 -177(3) . . . . ?
C11'_20 C2'_20 C3'_20 C4'_20 -178(3) . . . . ?
C11'_20 C12'_20 C13'_20 C14'_20 0(2) . . . . ?
C12'_20 C11'_20 C16'_20 C15'_20 -3(4) . . . . ?
C12'_20 C13'_20 C14'_20 C15'_20 -1(4) . . . . ?
C12'_20 C13'_20 C14'_20 C1_21 169(2) . . . . ?
C13'_20 C14'_20 C15'_20 C16'_20 0(4) . . . . ?
C13'_20 C14'_20 C1_21 C2_21 25(6) . . . . ?
C14'_20 C15'_20 C16'_20 C11'_20 2(5) . . . . ?
C14'_20 C1_21 C2_21 C11_21 6(7) . . . . ?
C14'_20 C1_21 C2_21 C21_21 -162(3) . . . . ?
C15'_20 C14'_20 C1_21 C2_21 -165(4) . . . . ?
C16'_20 C11'_20 C12'_20 C13'_20 2(2) . . . . ?
C21'_20 C22'_20 C23'_20 C24'_20 3(2) . . . . ?
C22'_20 C21'_20 C26'_20 C25'_20 -2(4) . . . . ?
C22'_20 C23'_20 C24'_20 C25'_20 -8(4) . . . . ?
C22'_20 C23'_20 C24'_20 C1_22 -179(2) . . . . ?
C23'_20 C24'_20 C25'_20 C26'_20 8(5) . . . . ?
C23'_20 C24'_20 C1_22 C2_22 -145(3) . . . . ?
C24'_20 C25'_20 C26'_20 C21'_20 -3(5) . . . . ?
C24'_20 C1_22 C2_22 C11_22 -160(3) . . . . ?
C24'_20 C1_22 C2_22 C21_22 28(5) . . . . ?
C25'_20 C24'_20 C1_22 C2_22 45(5) . . . . ?
C26'_20 C21'_20 C22'_20 C23'_20 2(2) . . . . ?
C1_21 C14'_20 C15'_20 C16'_20 -170(3) . . . . ?
C1_21 C2_21 C11_21 C12_21 -168(4) . . . . ?
C1_21 C2_21 C11_21 C16_21 16(7) . . . . ?
C1_21 C2_21 C21_21 C22_21 168(3) . . . . ?
C1_21 C2_21 C21_21 C26_21 -9(5) . . . . ?
C2_21 C11_21 C12_21 C13_21 -178(2) . . . . ?
C2_21 C11_21 C12_21 C22_21 0(3) . . . . ?
C2_21 C11_21 C16_21 C15_21 177(3) . . . . ?
C2_21 C21_21 C22_21 C12_21 3(3) . . . . ?
C2_21 C21_21 C22_21 C23_21 -178(2) . . . . ?
C2_21 C21_21 C26_21 C25_21 -179(3) . . . . ?
C11_21 C2_21 C21_21 C22_21 -3(3) . . . . ?
C11_21 C2_21 C21_21 C26_21 180(3) . . . . ?
C11_21 C12_21 C13_21 C14_21 1(2) . . . . ?
C11_21 C12_21 C22_21 C21_21 -2(2) . . . . ?
C11_21 C12_21 C22_21 C23_21 179(2) . . . . ?
C12_21 C11_21 C16_21 C15_21 2(4) . . . . ?
C12_21 C13_21 C14_21 C15_21 -2(3) . . . . ?
C12_21 C22_21 C23_21 C24_21 -178(3) . . . . ?
C13_21 C12_21 C22_21 C21_21 175(2) . . . . ?
C13_21 C12_21 C22_21 C23_21 -3(4) . . . . ?
C13_21 C14_21 C15_21 C16_21 2(4) . . . . ?
C13_21 C14_21 C15_21 C17_21 165(2) . . . . ?
C14_21 C15_21 C16_21 C11_21 -2(4) . . . . ?
C14_21 C15_21 C17_21 C18_21 59(3) . . . . ?
C15_21 C17_21 C18_21 C19_21 60(2) . . . . ?
C16_21 C11_21 C12_21 C13_21 -1(2) . . . . ?
C16_21 C11_21 C12_21 C22_21 177(3) . . . . ?
C16_21 C15_21 C17_21 C18_21 -137.3(19) . . . . ?
C17_21 C15_21 C16_21 C11_21 -166(2) . . . . ?
C17_21 C18_21 C19_21 C1A_21 168.9(17) . . . . ?
C18_21 C19_21 C1A_21 C1B_21 169(2) . . . . ?
C19_21 C1A_21 C1B_21 C1C_21 165.9(19) . . . . ?
C1A_21 C1B_21 C1C_21 C1D_21 140(2) . . . . ?
C1B_21 C1C_21 C1D_21 C1E_21 152(2) . . . . ?
C21_21 C2_21 C11_21 C12_21 1(3) . . . . ?
C21_21 C2_21 C11_21 C16_21 -174(3) . . . . ?
C21_21 C22_21 C23_21 C24_21 3(2) . . . . ?
C22_21 C12_21 C13_21 C14_21 -176(3) . . . . ?
C22_21 C21_21 C26_21 C25_21 4(4) . . . . ?
C22_21 C23_21 C24_21 C25_21 -10(4) . . . . ?
C23_21 C24_21 C25_21 C26_21 13(5) . . . . ?
C23_21 C24_21 C25_21 C27_21 170(3) . . . . ?
C24_21 C25_21 C26_21 C21_21 -10(5) . . . . ?
C24_21 C25_21 C27_21 C28_21 19(4) . . . . ?
C25_21 C27_21 C28_21 C29_21 169(2) . . . . ?
C26_21 C21_21 C22_21 C12_21 -179(3) . . . . ?
C26_21 C21_21 C22_21 C23_21 0(2) . . . . ?
C26_21 C25_21 C27_21 C28_21 178(2) . . . . ?
C27_21 C25_21 C26_21 C21_21 -172(3) . . . . ?
C27_21 C28_21 C29_21 C2A_21 167.3(16) . . . . ?
C28_21 C29_21 C2A_21 C2B_21 -166.2(12) . . . . ?
C29_21 C2A_21 C2B_21 C2C_21 -162.9(16) . . . . ?
C2A_21 C2B_21 C2C_21 C2D_21 178.3(14) . . . . ?
C2B_21 C2C_21 C2D_21 C2E_21 168.8(15) . . . . ?
C1_22 C24'_20 C25'_20 C26'_20 178(3) . . . . ?
C1_22 C2_22 C11_22 C12_22 -178(2) . . . . ?
C1_22 C2_22 C11_22 C16_22 4(5) . . . . ?
C1_22 C2_22 C21_22 C22_22 178(3) . . . . ?
C1_22 C2_22 C21_22 C26_22 -1(5) . . . . ?
C2_22 C11_22 C12_22 C13_22 -177(3) . . . . ?
C2_22 C11_22 C12_22 C22_22 3(2) . . . . ?
C2_22 C11_22 C16_22 C15_22 175(3) . . . . ?
C2_22 C21_22 C22_22 C12_22 -3(2) . . . . ?
C2_22 C21_22 C22_22 C23_22 -179(2) . . . . ?
C2_22 C21_22 C26_22 C25_22 178(3) . . . . ?
C11_22 C2_22 C21_22 C22_22 4(3) . . . . ?
C11_22 C2_22 C21_22 C26_22 -174(3) . . . . ?
C11_22 C12_22 C13_22 C14_22 -2(2) . . . . ?
C11_22 C12_22 C22_22 C21_22 0(2) . . . . ?
C11_22 C12_22 C22_22 C23_22 175(2) . . . . ?
C12_22 C11_22 C16_22 C15_22 -3(3) . . . . ?
C12_22 C13_22 C14_22 C15_22 5(4) . . . . ?
C12_22 C22_22 C23_22 C24_22 -175(3) . . . . ?
C13_22 C12_22 C22_22 C21_22 -180(2) . . . . ?
C13_22 C12_22 C22_22 C23_22 -5(4) . . . . ?
C13_22 C14_22 C15_22 C16_22 -7(4) . . . . ?
C13_22 C14_22 C15_22 C17_22 -179.4(19) . . . . ?
C14_22 C15_22 C16_22 C11_22 6(4) . . . . ?
C14_22 C15_22 C17_22 C18_22 -103(3) . . . . ?
C15_22 C17_22 C18_22 C19_22 -176(2) . . . . ?
C16_22 C11_22 C12_22 C13_22 1(2) . . . . ?
C16_22 C11_22 C12_22 C22_22 -179(3) . . . . ?
C16_22 C15_22 C17_22 C18_22 85(3) . . . . ?
C17_22 C15_22 C16_22 C11_22 178.5(19) . . . . ?
C17_22 C18_22 C19_22 C1A_22 154(2) . . . . ?
C18_22 C19_22 C1A_22 C1B_22 -132(3) . . . . ?
C19_22 C1A_22 C1B_22 C1C_22 171.8(19) . . . . ?
C1A_22 C1B_22 C1C_22 C1D_22 -84(3) . . . . ?
C1B_22 C1C_22 C1D_22 C1E_22 -85(4) . . . . ?
C21_22 C2_22 C11_22 C12_22 -4(3) . . . . ?
C21_22 C2_22 C11_22 C16_22 178(3) . . . . ?
C21_22 C22_22 C23_22 C24_22 0(2) . . . . ?
C22_22 C12_22 C13_22 C14_22 178(3) . . . . ?
C22_22 C21_22 C26_22 C25_22 0(4) . . . . ?
C22_22 C23_22 C24_22 C25_22 1(4) . . . . ?
C23_22 C24_22 C25_22 C26_22 -1(5) . . . . ?
C23_22 C24_22 C25_22 C27_22 174(3) . . . . ?
C24_22 C25_22 C26_22 C21_22 0(5) . . . . ?
C24_22 C25_22 C27_22 C28_22 -22(6) . . . . ?
C25_22 C27_22 C28_22 C29_22 169(2) . . . . ?
C26_22 C21_22 C22_22 C12_22 176(3) . . . . ?
C26_22 C21_22 C22_22 C23_22 0(2) . . . . ?
C26_22 C25_22 C27_22 C28_22 154(3) . . . . ?
C27_22 C25_22 C26_22 C21_22 -176(3) . . . . ?
C27_22 C28_22 C29_22 C2A_22 124(3) . . . . ?
C28_22 C29_22 C2A_22 C2B_22 -164(3) . . . . ?
C29_22 C2A_22 C2B_22 C2C_22 175(3) . . . . ?
C2A_22 C2B_22 C2C_22 C2D_22 -122(3) . . . . ?
C2B_22 C2C_22 C2D_22 C2E_22 -159(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_ATOM007_k753antrcnc313tol_80k 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: No anisotropic ADPs in the structure model. This simplification was
 applied because of complex statical disorder of the whole structure as well
 as absence of certain number of alternative occupancies.

;
_vrf_THETM01_k753antrcnc313tol_80k 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No observed reflections above 1.12Ang despite high-brite CuKa X-ray
 source and high exposition time (upto 200s/deg was tested).

;
_vrf_PLAT084_k753antrcnc313tol_80k 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: The structure model is forcedly simplified  due to heavy disorder
 and low data/parameters ratio.
;
_vrf_PLAT201_k753antrcnc313tol_80k 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         63 Report
RESPONSE:  All atoms were refined isotropically due to heavy disorder and low
 data/parameters ratio.
;
_vrf_PLAT082_k753antrcnc313tol_80k 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The structure model is forcedly simplified  due to heavy disorder
 and low data/parameters ratio.
;
_vrf_PLAT088_k753antrcnc313tol_80k 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.15 Note  
RESPONSE:  No observable reflections above 1.12Ang due to abnormally high
 statical disorder (Ueq >=0.08 at 80K!, no certain alternative occupancies).
 Number of independent parameters was redused via set of restraints
 and constraints.
;
_vrf_CELLZ01_k753antrcnc313tol_80k 
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: Refinement of alternative fragments via independent free variables
 was intentional to demonstrate am imperfrction of the structure model, in
 prarticular - highly probable existence of additional alternative
 conformations of alkyl substituents.
;
# end Validation Reply Form
