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

data_008-4-cdcl3-hex
_database_code_depnum_ccdc_archive 'CCDC 1909111'
loop_
_audit_author_name
_audit_author_address
'Xu Jun'
;Tianjin university
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H14 S2'
_chemical_formula_sum            'C30 H14 S2'
_chemical_formula_weight         438.53
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.06299(16)
_cell_length_b                   24.9602(6)
_cell_length_c                   9.47610(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1907.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      73.4900
_cell_measurement_theta_min      1.7990
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.353
_diffrn_reflns_theta_min         3.542
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 101.00   0.50    2.09    --   45.87  62.00 107.00  146
  2  ω     26.00 120.00   0.50   10.00    --  101.75 -15.00  90.00  188
  3  ω     29.00 122.00   0.50   10.00    --  101.75 -67.00 114.00  186
  4  ω     29.00 109.00   0.50   10.00    --  101.75 -94.00 -60.00  160
  5  ω     20.00  95.00   0.50    2.09    --   45.87-125.00 -30.00  150
  6  ω   -109.00 -27.00   0.50   10.00    -- -100.00  98.00 -17.00  164
  7  ω   -119.00 -28.00   0.50    2.09    --  -45.87 -62.00 -30.00  182
  8  ω   -119.00 -73.00   0.50    2.09    --  -45.87-125.00  30.00   92
  9  ω   -119.00 -73.00   0.50    2.09    --  -45.87-125.00  90.00   92
 10  ω   -173.00 -82.00   0.50   10.00    -- -100.00 -62.00 -30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1465181000
_diffrn_orient_matrix_UB_12      0.0189454000
_diffrn_orient_matrix_UB_13      -0.0915438000
_diffrn_orient_matrix_UB_21      -0.0051043000
_diffrn_orient_matrix_UB_22      -0.0550929000
_diffrn_orient_matrix_UB_23      -0.0731927000
_diffrn_orient_matrix_UB_31      -0.1224566000
_diffrn_orient_matrix_UB_32      -0.0204170000
_diffrn_orient_matrix_UB_33      0.1126683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1635
_reflns_number_total             1926
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0508
_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)+(0.0668P)²+1.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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 S 0.19962(9) 0.56252(3) 0.04118(8) 0.0649(3) Uani 1 1 d . . . . .
C1 C 0.1990(3) 0.72265(13) 0.7031(2) 0.0629(8) Uani 1 1 d . . . . .
H1 H 0.139509 0.704844 0.772866 0.075 Uiso 1 1 calc R . . . .
C2 C 0.2873(3) 0.69128(14) 0.5998(2) 0.0575(7) Uani 1 1 d . . . . .
C3 C 0.3988(3) 0.72154(12) 0.5206(2) 0.0564(7) Uani 1 1 d . . . . .
C4 C 0.4514(3) 0.70472(12) 0.3832(2) 0.0525(7) Uani 1 1 d . . . . .
C5 C 0.4766(4) 0.750000 0.2964(3) 0.0501(9) Uani 1 2 d S T P . .
C6 C 0.4318(4) 0.750000 0.1525(3) 0.0482(8) Uani 1 2 d S T P . .
C7 C 0.3849(3) 0.69883(11) 0.0932(2) 0.0487(6) Uani 1 1 d . . . . .
H7 H 0.370559 0.695507 -0.003788 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3612(3) 0.65454(11) 0.1798(2) 0.0495(6) Uani 1 1 d . . . . .
C9 C 0.3863(3) 0.65975(12) 0.3290(2) 0.0521(7) Uani 1 1 d . . . . .
C10 C 0.2872(3) 0.62320(12) 0.4115(3) 0.0565(7) Uani 1 1 d . . . . .
C11 C 0.2401(3) 0.63785(13) 0.5475(3) 0.0596(8) Uani 1 1 d . . . . .
C12 C 0.1209(4) 0.60411(13) 0.6320(3) 0.0688(8) Uani 1 1 d . . . . .
H12A H 0.024384 0.624929 0.654723 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.173718 0.592554 0.717580 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.088667 0.573380 0.577649 0.103 Uiso 1 1 calc GR . . . .
C13 C 0.2266(3) 0.58499(12) 0.3053(3) 0.0567(7) Uani 1 1 d . . . . .
C14 C 0.2696(3) 0.60353(11) 0.1711(3) 0.0533(6) Uani 1 1 d . . . . .
C15 C 0.1135(4) 0.51957(12) 0.1635(4) 0.0720(9) Uani 1 1 d . . . . .
H15 H 0.058002 0.488186 0.139613 0.086 Uiso 1 1 calc R . . . .
C16 C 0.1352(3) 0.53642(12) 0.2981(3) 0.0671(8) Uani 1 1 d . . . . .
H16 H 0.094936 0.518287 0.376687 0.081 Uiso 1 1 calc R . . . .


_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 C14 1.697(3) . ?
S1 C15 1.725(3) . ?
C1 C1 1.365(6) 7_575 ?
C1 H1 0.9300 . ?
C1 C2 1.442(4) . ?
C2 C3 1.394(4) . ?
C2 C11 1.473(4) . ?
C3 C3 1.421(6) 7_575 ?
C3 C4 1.431(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.341(4) . ?
C5 C6 1.411(5) . ?
C6 C7 1.446(3) . ?
C6 C7 1.446(3) 7_575 ?
C7 H7 0.9300 . ?
C7 C8 1.390(4) . ?
C8 C9 1.434(3) . ?
C8 C14 1.474(4) . ?
C9 C10 1.443(4) . ?
C10 C11 1.392(4) . ?
C10 C13 1.470(4) . ?
C11 C12 1.508(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.397(4) . ?
C13 C16 1.420(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.354(4) . ?
C16 H16 0.9300 . ?

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
C14 S1 C15 91.22(15) . . ?
C1 C1 H1 118.6 7_575 . ?
C1 C1 C2 122.89(17) 7_575 . ?
C2 C1 H1 118.6 . . ?
C1 C2 C11 126.4(2) . . ?
C3 C2 C1 113.0(3) . . ?
C3 C2 C11 118.4(2) . . ?
C2 C3 C3 122.81(17) . 7_575 ?
C2 C3 C4 121.5(3) . . ?
C3 C3 C4 107.05(17) 7_575 . ?
C5 C4 C3 109.7(3) . . ?
C9 C4 C3 118.5(2) . . ?
C9 C4 C5 120.2(2) . . ?
C4 C5 C4 106.3(3) . 7_575 ?
C6 C5 C4 121.75(17) . . ?
C6 C5 C4 121.75(17) . 7_575 ?
C5 C6 C7 116.28(15) . . ?
C5 C6 C7 116.28(15) . 7_575 ?
C7 C6 C7 124.1(3) . 7_575 ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C14 136.3(2) . . ?
C9 C8 C14 101.8(2) . . ?
C4 C9 C8 120.6(2) . . ?
C4 C9 C10 122.5(2) . . ?
C8 C9 C10 113.5(3) . . ?
C9 C10 C13 102.9(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C13 135.5(3) . . ?
C2 C11 C12 119.4(2) . . ?
C10 C11 C2 118.6(3) . . ?
C10 C11 C12 121.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 109.0(3) . . ?
C14 C13 C16 111.6(3) . . ?
C16 C13 C10 139.4(3) . . ?
C8 C14 S1 136.7(2) . . ?
C13 C14 S1 112.2(2) . . ?
C13 C14 C8 111.0(2) . . ?
S1 C15 H15 123.6 . . ?
C16 C15 S1 112.8(3) . . ?
C16 C15 H15 123.6 . . ?
C13 C16 H16 123.9 . . ?
C15 C16 C13 112.2(3) . . ?
C15 C16 H16 123.9 . . ?

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 C15 C16 C13 -1.1(3) . . . . ?
C1 C1 C2 C3 12.9(2) 7_575 . . . ?
C1 C1 C2 C11 -149.69(18) 7_575 . . . ?
C1 C2 C3 C3 -12.9(2) . . . 7_575 ?
C1 C2 C3 C4 -156.3(2) . . . . ?
C1 C2 C11 C10 151.6(2) . . . . ?
C1 C2 C11 C12 -18.8(4) . . . . ?
C2 C3 C4 C5 145.8(2) . . . . ?
C2 C3 C4 C9 2.4(3) . . . . ?
C3 C2 C11 C10 -10.1(3) . . . . ?
C3 C2 C11 C12 179.4(2) . . . . ?
C3 C3 C4 C5 -2.7(2) 7_575 . . . ?
C3 C3 C4 C9 -146.05(18) 7_575 . . . ?
C3 C4 C5 C4 4.2(3) . . . 7_575 ?
C3 C4 C5 C6 -141.4(2) . . . . ?
C3 C4 C9 C8 147.5(2) . . . . ?
C3 C4 C9 C10 -10.4(3) . . . . ?
C4 C5 C6 C7 -150.3(2) 7_575 . . . ?
C4 C5 C6 C7 150.3(2) . . . 7_575 ?
C4 C5 C6 C7 9.9(4) 7_575 . . 7_575 ?
C4 C5 C6 C7 -9.9(4) . . . . ?
C4 C9 C10 C11 7.9(3) . . . . ?
C4 C9 C10 C13 172.7(2) . . . . ?
C5 C4 C9 C8 8.0(3) . . . . ?
C5 C4 C9 C10 -149.9(2) . . . . ?
C5 C6 C7 C8 9.6(4) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C6 C7 C8 C14 157.1(3) . . . . ?
C7 C6 C7 C8 -148.9(2) 7_575 . . . ?
C7 C8 C9 C4 -8.1(3) . . . . ?
C7 C8 C9 C10 151.7(2) . . . . ?
C7 C8 C14 S1 25.1(4) . . . . ?
C7 C8 C14 C13 -153.2(3) . . . . ?
C8 C9 C10 C11 -151.4(2) . . . . ?
C8 C9 C10 C13 13.4(3) . . . . ?
C9 C4 C5 C4 146.94(19) . . . 7_575 ?
C9 C4 C5 C6 1.3(4) . . . . ?
C9 C8 C14 S1 -174.2(2) . . . . ?
C9 C8 C14 C13 7.5(2) . . . . ?
C9 C10 C11 C2 2.7(3) . . . . ?
C9 C10 C11 C12 173.0(2) . . . . ?
C9 C10 C13 C14 -7.9(2) . . . . ?
C9 C10 C13 C16 174.3(3) . . . . ?
C10 C13 C14 S1 -178.46(15) . . . . ?
C10 C13 C14 C8 0.3(3) . . . . ?
C10 C13 C16 C15 178.5(3) . . . . ?
C11 C2 C3 C3 151.21(16) . . . 7_575 ?
C11 C2 C3 C4 7.8(3) . . . . ?
C11 C10 C13 C14 153.1(3) . . . . ?
C11 C10 C13 C16 -24.8(5) . . . . ?
C13 C10 C11 C2 -156.0(3) . . . . ?
C13 C10 C11 C12 14.3(4) . . . . ?
C14 S1 C15 C16 0.9(2) . . . . ?
C14 C8 C9 C4 -172.8(2) . . . . ?
C14 C8 C9 C10 -13.1(3) . . . . ?
C14 C13 C16 C15 0.7(3) . . . . ?
C15 S1 C14 C8 -178.8(3) . . . . ?
C15 S1 C14 C13 -0.54(19) . . . . ?
C16 C13 C14 S1 0.0(3) . . . . ?
C16 C13 C14 C8 178.76(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.719
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_txq-1_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1909122'
loop_
_audit_author_name
_audit_author_address
'Jun Xu'
;Tianjin University
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C24 H10 S)'
_chemical_formula_sum            'C24 H10 S'
_chemical_formula_weight         330.38
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.621(3)
_cell_length_b                   16.2578(9)
_cell_length_c                   3.8910(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1494.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2750
_cell_measurement_theta_min      4.6100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3485
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        66.883
_diffrn_reflns_theta_max         66.883
_diffrn_reflns_theta_min         4.628
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  89.00   0.50    5.00    --    0.00  77.00-150.00  240
  2  ω    -89.00  21.00   0.50    5.00    --    0.00 -38.00  90.00  220
  3  ω      8.00 123.00   0.50   25.00    --   97.10 -61.00  90.00  230
  4  ω      8.00 128.00   0.50   25.00    --   97.10 -77.00 120.00  240
  5  ω     76.00 186.00   0.50   25.00    --   97.10  30.00-120.00  220
  6  ω     76.00 186.00   0.50   25.00    --   97.10  30.00-180.00  220
  7  ω      8.00 130.00   0.50   25.00    --   97.10 -15.00 -60.00  244
  8  ω    -89.00  25.00   0.50    5.00    --    0.00 -57.00-150.00  228
  9  ω    -89.00  25.00   0.50    5.00    --    0.00 -57.00   0.00  228
 10  ω     65.00  94.00   0.50   25.00    --   97.10  15.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.453
_reflns_Friedel_fraction_full    0.624
_reflns_Friedel_fraction_max     0.623
_reflns_number_gt                2726
_reflns_number_total             3485
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.45(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     4964
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      0.816
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.2863
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.530(7)
 0.470(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Shared sites
{C22C, C22B, C20D, C23A}
{C21C, C23B, C21D, C22A}
{C20C, C24B, C22D, C21A}
{C23C, C21B, C24D, C19A}
{C24C, C20B, C23D, C20A}
{C15C, C6B, C12D, C6A}
{C14C, C7B, C13D, C5A}
{C13C, C8B, C14D, C24A}
{C12C, C9B, C15D, C18A}
{C11C, C10B, C16D, C17A}
{C10C, C11B, C17D, C16A}
{C9C, C12B, C18D, C15A}
{C8C, C13B, C19D, C14A}
{C7C, C14B, C5D, C13A}
{C6C, C15B, C6D, C12A}
{C16C, C5B, C11D, C7A}
{C17C, C19B, C10D, C8A}
{C18C, C18B, C9D, C9A}
{C5C, C16B, C7D, C11A}
{C19C, C17B, C8D, C10A}
4. Restrained distances
 C4B-C3B = C2B-C1B
 1.4 with sigma of 0.05
 C4A-C3A = C3A-C2A = C2A-C1A
 1.4 with sigma of 0.05
 C3B-C2B
 1.4 with sigma of 0.01
 C7A-C3A
 1.54 with sigma of 0.02
 C4C-S1C \\sim S1C-C1C
 with sigma of 0.02
 C4C-C3C \\sim C2C-C1C
 with sigma of 0.02
 C4B-S1B \\sim S1B-C1B
 with sigma of 0.02
 C4B-C3B \\sim C2B-C1B
 with sigma of 0.02
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C5C) = Uanis(C16B) = Uanis(C7D) = Uanis(C11A)
Uanis(C19C) = Uanis(C17B) = Uanis(C8D) = Uanis(C10A)
Uanis(C18C) = Uanis(C18B) = Uanis(C9D) = Uanis(C9A)
Uanis(C17C) = Uanis(C19B) = Uanis(C10D) = Uanis(C8A)
Uanis(C16C) = Uanis(C5B) = Uanis(C11D) = Uanis(C7A)
Uanis(C6C) = Uanis(C15B) = Uanis(C6D) = Uanis(C12A)
Uanis(C7C) = Uanis(C14B) = Uanis(C5D) = Uanis(C13A)
Uanis(C8C) = Uanis(C13B) = Uanis(C19D) = Uanis(C14A)
Uanis(C9C) = Uanis(C12B) = Uanis(C18D) = Uanis(C15A)
Uanis(C10C) = Uanis(C11B) = Uanis(C17D) = Uanis(C16A)
Uanis(C11C) = Uanis(C10B) = Uanis(C16D) = Uanis(C17A)
Uanis(C12C) = Uanis(C9B) = Uanis(C15D) = Uanis(C18A)
Uanis(C13C) = Uanis(C8B) = Uanis(C14D) = Uanis(C24A)
Uanis(C14C) = Uanis(C7B) = Uanis(C13D) = Uanis(C5A)
Uanis(C15C) = Uanis(C6B) = Uanis(C12D) = Uanis(C6A)
Uanis(C24C) = Uanis(C20B) = Uanis(C23D) = Uanis(C20A)
Uanis(C23C) = Uanis(C21B) = Uanis(C24D) = Uanis(C19A)
Uanis(C20C) = Uanis(C24B) = Uanis(C22D) = Uanis(C21A)
Uanis(C21C) = Uanis(C23B) = Uanis(C21D) = Uanis(C22A)
Uanis(C22C) = Uanis(C22B) = Uanis(C20D) = Uanis(C23A)
Uanis(S1D) = Uanis(C2C)
7. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
8. Others
 1*[Sof(C3C)+Sof(C4C)+Sof(C1C)+Sof(H1C)+Sof(C2C)+Sof(H2C)+Sof(S1C)+Sof(C5C)+
 Sof(C6C)+Sof(C7C)+Sof(C8C)+Sof(H8C)+Sof(C9C)+Sof(C10C)+Sof(H10C)+Sof(C11C)+
 Sof(H11C)+Sof(C12C)+Sof(C13C)+Sof(H13C)+Sof(C14C)+Sof(H14C)+Sof(C15C)+
 Sof(C16C)+Sof(H16C)+Sof(C17C)+Sof(H17C)+Sof(C18C)+Sof(C19C)+Sof(H19C)+
 Sof(C21C)+Sof(C22C)+Sof(C24C)+Sof(C23C)+Sof(C20C)]+1*[Sof(C3B)+Sof(C4B)+
 Sof(C1B)+Sof(H1B)+Sof(C2B)+Sof(H2B)+Sof(S1B)+Sof(C16B)+Sof(H16B)+Sof(C15B)+
 Sof(C14B)+Sof(H14B)+Sof(C13B)+Sof(H13B)+Sof(C12B)+Sof(C11B)+Sof(H11B)+
 Sof(C10B)+Sof(H10B)+Sof(C9B)+Sof(C8B)+Sof(H8B)+Sof(C7B)+Sof(C6B)+Sof(C5B)+
 Sof(C19B)+Sof(H19B)+Sof(C18B)+Sof(C17B)+Sof(H17B)+Sof(C23B)+Sof(C22B)+
 Sof(C20B)+Sof(C21B)+Sof(C24B)]+1*[Sof(C4D)+Sof(C3D)+Sof(C2D)+Sof(H2D)+Sof(C1D)+
 Sof(H1D)+Sof(S1D)+Sof(C7D)+Sof(C6D)+Sof(C5D)+Sof(C19D)+Sof(H19D)+Sof(C18D)+
 Sof(C17D)+Sof(H17D)+Sof(C16D)+Sof(H16D)+Sof(C15D)+Sof(C14D)+Sof(H14D)+
 Sof(C13D)+Sof(H13D)+Sof(C12D)+Sof(C11D)+Sof(H11D)+Sof(C10D)+Sof(H10D)+Sof(C9D)+
 Sof(C8D)+Sof(H8D)+Sof(C21D)+Sof(C20D)+Sof(C23D)+Sof(C24D)+Sof(C22D)]+1*
 [Sof(C4A)+Sof(C3A)+Sof(C2A)+Sof(H2A)+Sof(C1A)+Sof(H1A)+Sof(S1A)+Sof(C11A)+
 Sof(H11A)+Sof(C12A)+Sof(C13A)+Sof(H13A)+Sof(C14A)+Sof(H14A)+Sof(C15A)+
 Sof(C16A)+Sof(H16A)+Sof(C17A)+Sof(H17A)+Sof(C18A)+Sof(C24A)+Sof(H24A)+Sof(C5A)+
 Sof(C6A)+Sof(C7A)+Sof(C8A)+Sof(H8A)+Sof(C9A)+Sof(C10A)+Sof(H10A)+Sof(C22A)+
 Sof(C23A)+Sof(C20A)+Sof(C19A)+Sof(C21A)]=1 with esd of 0.0001
 Sof(C3C)=Sof(C4C)=Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2C)=Sof(S1C)=Sof(C5C)=
 Sof(C6C)=Sof(C7C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=
 Sof(H11C)=Sof(C12C)=Sof(C13C)=Sof(H13C)=Sof(C14C)=Sof(H14C)=Sof(C15C)=
 Sof(C16C)=Sof(H16C)=Sof(C17C)=Sof(H17C)=Sof(C18C)=Sof(C19C)=Sof(H19C)=
 Sof(C21C)=Sof(C22C)=Sof(C24C)=Sof(C23C)=Sof(C20C)=FVAR(1)
 Sof(C3B)=Sof(C4B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(S1B)=Sof(C16B)=
 Sof(H16B)=Sof(C15B)=Sof(C14B)=Sof(H14B)=Sof(C13B)=Sof(H13B)=Sof(C12B)=
 Sof(C11B)=Sof(H11B)=Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(C8B)=Sof(H8B)=Sof(C7B)=
 Sof(C6B)=Sof(C5B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(C17B)=Sof(H17B)=Sof(C23B)=
 Sof(C22B)=Sof(C20B)=Sof(C21B)=Sof(C24B)=FVAR(2)
 Sof(C4D)=Sof(C3D)=Sof(C2D)=Sof(H2D)=Sof(C1D)=Sof(H1D)=Sof(S1D)=Sof(C7D)=
 Sof(C6D)=Sof(C5D)=Sof(C19D)=Sof(H19D)=Sof(C18D)=Sof(C17D)=Sof(H17D)=Sof(C16D)=
 Sof(H16D)=Sof(C15D)=Sof(C14D)=Sof(H14D)=Sof(C13D)=Sof(H13D)=Sof(C12D)=
 Sof(C11D)=Sof(H11D)=Sof(C10D)=Sof(H10D)=Sof(C9D)=Sof(C8D)=Sof(H8D)=Sof(C21D)=
 Sof(C20D)=Sof(C23D)=Sof(C24D)=Sof(C22D)=FVAR(3)
 Sof(C4A)=Sof(C3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=Sof(S1A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C24A)=Sof(H24A)=Sof(C5A)=
 Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C22A)=
 Sof(C23A)=Sof(C20A)=Sof(C19A)=Sof(C21A)=FVAR(4)
 Fixed X: C3C(-0.34384) C4C(-0.34176) C3B(-0.00543) C4B(-0.03929) C4D(-0.34558)
 Fixed Y: C3C(-0.6028) C4C(-0.68932) C3B(-0.75117) C4B(-0.82612) C4D(-0.60008)
 Fixed Z: C3C(-0.52143) C4C(-0.5539) C3B(-0.54532) C4B(-0.52097) C4D(-0.53416)
9.a Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C2C(H2C), C8C(H8C), C10C(H10C), C11C(H11C), C13C(H13C), C14C(H14C),
 C16C(H16C), C17C(H17C), C19C(H19C), C1B(H1B), C2B(H2B), C2D(H2D), C1D(H1D),
 C2A(H2A), C1A(H1A), C16B(H16B), C14B(H14B), C13B(H13B), C11B(H11B), C10B(H10B),
  C8B(H8B), C19B(H19B), C17B(H17B), C19D(H19D), C17D(H17D), C16D(H16D),
 C14D(H14D), C13D(H13D), C11D(H11D), C10D(H10D), C8D(H8D), C11A(H11A),
 C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A), C24A(H24A), C8A(H8A),
 C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C3C C -0.343840 -0.602799 -0.521431 0.060(3) Uani 0.284(4) 1 d D U P A 1
C4C C -0.341759 -0.689320 -0.553901 0.060(3) Uani 0.284(4) 1 d D U P A 1
C1C C -0.424(2) -0.6375(17) -0.836(15) 0.068(4) Uani 0.284(4) 1 d D U P A 1
H1C H -0.454187 -0.630192 -0.982856 0.082 Uiso 0.284(4) 1 calc R . P A 1
C2C C -0.398(2) -0.571(3) -0.663(13) 0.068(2) Uani 0.284(4) 1 d D U P A 1
H2C H -0.411954 -0.517349 -0.643050 0.082 Uiso 0.284(4) 1 calc R . P A 1
S1C S -0.3960(4) -0.7297(6) -0.762(4) 0.066(2) Uani 0.284(4) 1 d D U P A 1
C5C C -0.2889(3) -0.7231(4) -0.367(4) 0.0605(12) Uani 0.284(4) 1 d . U P A 1
C6C C -0.2679(3) -0.6450(4) -0.241(4) 0.0580(11) Uani 0.284(4) 1 d . U P A 1
C7C C -0.2923(3) -0.5699(4) -0.373(4) 0.0589(12) Uani 0.284(4) 1 d . U P A 1
C8C C -0.2593(3) -0.4991(4) -0.381(4) 0.0571(12) Uani 0.284(4) 1 d . U P A 1
H8C H -0.275177 -0.450125 -0.458378 0.069 Uiso 0.284(4) 1 calc R . P A 1
C9C C -0.2008(3) -0.5002(4) -0.273(4) 0.0539(11) Uani 0.284(4) 1 d . U P A 1
C10C C -0.1558(3) -0.4464(4) -0.387(4) 0.0562(12) Uani 0.284(4) 1 d . U P A 1
H10C H -0.165022 -0.393962 -0.464014 0.067 Uiso 0.284(4) 1 calc R . P A 1
C11C C -0.1007(3) -0.4695(4) -0.384(4) 0.0567(12) Uani 0.284(4) 1 d . U P A 1
H11C H -0.073402 -0.431792 -0.453377 0.068 Uiso 0.284(4) 1 calc R . P A 1
C12C C -0.0827(3) -0.5504(4) -0.278(4) 0.0545(11) Uani 0.284(4) 1 d . U P A 1
C13C C -0.0336(3) -0.5961(4) -0.390(4) 0.0581(12) Uani 0.284(4) 1 d . U P A 1
H13C H -0.002001 -0.568147 -0.471878 0.070 Uiso 0.284(4) 1 calc R . P A 1
C14C C -0.0331(3) -0.6815(4) -0.377(4) 0.0597(12) Uani 0.284(4) 1 d . U P A 1
H14C H -0.001001 -0.709946 -0.447029 0.072 Uiso 0.284(4) 1 calc R . P A 1
C15C C -0.0810(3) -0.7261(4) -0.257(4) 0.0582(11) Uani 0.284(4) 1 d . U P A 1
C16C C -0.0939(3) -0.8085(4) -0.370(4) 0.0616(12) Uani 0.284(4) 1 d . U P A 1
H16C H -0.064673 -0.843266 -0.436403 0.074 Uiso 0.284(4) 1 calc R . P A 1
C17C C -0.1486(3) -0.8362(4) -0.380(4) 0.0601(12) Uani 0.284(4) 1 d . U P A 1
H17C H -0.155874 -0.888739 -0.463496 0.072 Uiso 0.284(4) 1 calc R . P A 1
C18C C -0.1954(3) -0.7855(4) -0.265(4) 0.0566(11) Uani 0.284(4) 1 d . U P A 1
C19C C -0.2530(3) -0.7901(4) -0.373(4) 0.0607(12) Uani 0.284(4) 1 d . U P A 1
H19C H -0.266901 -0.840278 -0.450718 0.073 Uiso 0.284(4) 1 calc R . P A 1
C21C C -0.2156(3) -0.6426(4) -0.099(4) 0.0551(11) Uani 0.284(4) 1 d . U P A 1
C22C C -0.1820(3) -0.5711(4) -0.115(4) 0.0524(11) Uani 0.284(4) 1 d . U P A 1
C24C C -0.1241(3) -0.6830(4) -0.104(4) 0.0541(11) Uani 0.284(4) 1 d . U P A 1
C23C C -0.1253(3) -0.5955(4) -0.115(4) 0.0517(11) Uani 0.284(4) 1 d . U P A 1
C20C C -0.1799(3) -0.7129(4) -0.102(4) 0.0539(11) Uani 0.284(4) 1 d . U P A 1
C3B C -0.005431 -0.751170 -0.545321 0.062(3) Uani 0.189(4) 1 d D U P B 2
C4B C -0.039290 -0.826119 -0.520971 0.063(3) Uani 0.189(4) 1 d D U P B 2
C1B C 0.057(2) -0.837(3) -0.817(18) 0.073(4) Uani 0.189(4) 1 d D U P B 2
H1B H 0.085922 -0.848894 -0.968322 0.088 Uiso 0.189(4) 1 calc R . P B 2
C2B C 0.0524(8) -0.762(3) -0.609(15) 0.071(4) Uani 0.189(4) 1 d D U P B 2
H2B H 0.081880 -0.728183 -0.536226 0.085 Uiso 0.189(4) 1 calc R . P B 2
S1B S -0.0010(8) -0.9001(11) -0.739(7) 0.074(3) Uani 0.189(4) 1 d D U P B 2
C4D C -0.345580 -0.600080 -0.534160 0.061(3) Uani 0.258(4) 1 d . U P C 3
C3D C -0.3445(13) -0.6848(17) -0.517(10) 0.060(3) Uani 0.258(4) 1 d . U P C 3
C2D C -0.3967(17) -0.717(3) -0.634(12) 0.066(4) Uani 0.258(4) 1 d . U P C 3
H2D H -0.409839 -0.769989 -0.587542 0.079 Uiso 0.258(4) 1 calc R . P C 3
C1D C -0.427(3) -0.656(3) -0.838(19) 0.068(4) Uani 0.258(4) 1 d . U P C 3
H1D H -0.456381 -0.666188 -0.991316 0.081 Uiso 0.258(4) 1 calc R . P C 3
S1D S -0.3997(7) -0.5611(8) -0.745(5) 0.068(2) Uani 0.258(4) 1 d . U P C 3
C4A C 0.0010(12) -0.7488(15) -0.540(10) 0.061(3) Uani 0.268(5) 1 d D U P D 4
C3A C -0.0325(10) -0.8186(16) -0.541(9) 0.062(3) Uani 0.268(5) 1 d D U P D 4
C2A C -0.012(2) -0.891(4) -0.733(18) 0.070(4) Uani 0.268(5) 1 d D U P D 4
H2A H -0.030579 -0.940992 -0.764541 0.084 Uiso 0.268(5) 1 calc R . P D 4
C1A C 0.0418(18) -0.866(2) -0.861(11) 0.073(4) Uani 0.268(5) 1 d D U P D 4
H1A H 0.065855 -0.900309 -0.982379 0.087 Uiso 0.268(5) 1 calc R . P D 4
S1A S 0.0587(5) -0.7620(5) -0.765(4) 0.073(2) Uani 0.268(5) 1 d . U P D 4
C16B C -0.2889(3) -0.7231(4) -0.367(4) 0.0605(12) Uani 0.189(4) 1 d . U P B 2
H16B H -0.326045 -0.728072 -0.442992 0.073 Uiso 0.189(4) 1 calc R . P B 2
C15B C -0.2679(3) -0.6450(4) -0.241(4) 0.0580(11) Uani 0.189(4) 1 d . U P B 2
C14B C -0.2923(3) -0.5699(4) -0.373(4) 0.0589(12) Uani 0.189(4) 1 d . U P B 2
H14B H -0.329535 -0.568910 -0.450436 0.071 Uiso 0.189(4) 1 calc R . P B 2
C13B C -0.2593(3) -0.4991(4) -0.381(4) 0.0571(12) Uani 0.189(4) 1 d . U P B 2
H13B H -0.275177 -0.450125 -0.458378 0.069 Uiso 0.189(4) 1 calc R . P B 2
C12B C -0.2008(3) -0.5002(4) -0.273(4) 0.0539(11) Uani 0.189(4) 1 d . U P B 2
C11B C -0.1558(3) -0.4464(4) -0.387(4) 0.0562(12) Uani 0.189(4) 1 d . U P B 2
H11B H -0.165022 -0.393962 -0.464014 0.067 Uiso 0.189(4) 1 calc R . P B 2
C10B C -0.1007(3) -0.4695(4) -0.384(4) 0.0567(12) Uani 0.189(4) 1 d . U P B 2
H10B H -0.073402 -0.431792 -0.453377 0.068 Uiso 0.189(4) 1 calc R . P B 2
C9B C -0.0827(3) -0.5504(4) -0.278(4) 0.0545(11) Uani 0.189(4) 1 d . U P B 2
C8B C -0.0336(3) -0.5961(4) -0.390(4) 0.0581(12) Uani 0.189(4) 1 d . U P B 2
H8B H -0.002001 -0.568147 -0.471878 0.070 Uiso 0.189(4) 1 calc R . P B 2
C7B C -0.0331(3) -0.6815(4) -0.377(4) 0.0597(12) Uani 0.189(4) 1 d . U P B 2
C6B C -0.0810(3) -0.7261(4) -0.257(4) 0.0582(11) Uani 0.189(4) 1 d . U P B 2
C5B C -0.0939(3) -0.8085(4) -0.370(4) 0.0616(12) Uani 0.189(4) 1 d . U P B 2
C19B C -0.1486(3) -0.8362(4) -0.380(4) 0.0601(12) Uani 0.189(4) 1 d . U P B 2
H19B H -0.155874 -0.888739 -0.463496 0.072 Uiso 0.189(4) 1 calc R . P B 2
C18B C -0.1954(3) -0.7855(4) -0.265(4) 0.0566(11) Uani 0.189(4) 1 d . U P B 2
C17B C -0.2530(3) -0.7901(4) -0.373(4) 0.0607(12) Uani 0.189(4) 1 d . U P B 2
H17B H -0.266901 -0.840278 -0.450718 0.073 Uiso 0.189(4) 1 calc R . P B 2
C23B C -0.2156(3) -0.6426(4) -0.099(4) 0.0551(11) Uani 0.189(4) 1 d . U P B 2
C22B C -0.1820(3) -0.5711(4) -0.115(4) 0.0524(11) Uani 0.189(4) 1 d . U P B 2
C20B C -0.1241(3) -0.6830(4) -0.104(4) 0.0541(11) Uani 0.189(4) 1 d . U P B 2
C21B C -0.1253(3) -0.5955(4) -0.115(4) 0.0517(11) Uani 0.189(4) 1 d . U P B 2
C24B C -0.1799(3) -0.7129(4) -0.102(4) 0.0539(11) Uani 0.189(4) 1 d . U P B 2
C7D C -0.2889(3) -0.7231(4) -0.367(4) 0.0605(12) Uani 0.258(4) 1 d . U P C 3
C6D C -0.2679(3) -0.6450(4) -0.241(4) 0.0580(11) Uani 0.258(4) 1 d . U P C 3
C5D C -0.2923(3) -0.5699(4) -0.373(4) 0.0589(12) Uani 0.258(4) 1 d . U P C 3
C19D C -0.2593(3) -0.4991(4) -0.381(4) 0.0571(12) Uani 0.258(4) 1 d . U P C 3
H19D H -0.275177 -0.450125 -0.458378 0.069 Uiso 0.258(4) 1 calc R . P C 3
C18D C -0.2008(3) -0.5002(4) -0.273(4) 0.0539(11) Uani 0.258(4) 1 d . U P C 3
C17D C -0.1558(3) -0.4464(4) -0.387(4) 0.0562(12) Uani 0.258(4) 1 d . U P C 3
H17D H -0.165022 -0.393962 -0.464014 0.067 Uiso 0.258(4) 1 calc R . P C 3
C16D C -0.1007(3) -0.4695(4) -0.384(4) 0.0567(12) Uani 0.258(4) 1 d . U P C 3
H16D H -0.073402 -0.431792 -0.453377 0.068 Uiso 0.258(4) 1 calc R . P C 3
C15D C -0.0827(3) -0.5504(4) -0.278(4) 0.0545(11) Uani 0.258(4) 1 d . U P C 3
C14D C -0.0336(3) -0.5961(4) -0.390(4) 0.0581(12) Uani 0.258(4) 1 d . U P C 3
H14D H -0.002001 -0.568147 -0.471878 0.070 Uiso 0.258(4) 1 calc R . P C 3
C13D C -0.0331(3) -0.6815(4) -0.377(4) 0.0597(12) Uani 0.258(4) 1 d . U P C 3
H13D H -0.001001 -0.709946 -0.447029 0.072 Uiso 0.258(4) 1 calc R . P C 3
C12D C -0.0810(3) -0.7261(4) -0.257(4) 0.0582(11) Uani 0.258(4) 1 d . U P C 3
C11D C -0.0939(3) -0.8085(4) -0.370(4) 0.0616(12) Uani 0.258(4) 1 d . U P C 3
H11D H -0.064673 -0.843266 -0.436403 0.074 Uiso 0.258(4) 1 calc R . P C 3
C10D C -0.1486(3) -0.8362(4) -0.380(4) 0.0601(12) Uani 0.258(4) 1 d . U P C 3
H10D H -0.155874 -0.888739 -0.463496 0.072 Uiso 0.258(4) 1 calc R . P C 3
C9D C -0.1954(3) -0.7855(4) -0.265(4) 0.0566(11) Uani 0.258(4) 1 d . U P C 3
C8D C -0.2530(3) -0.7901(4) -0.373(4) 0.0607(12) Uani 0.258(4) 1 d . U P C 3
H8D H -0.266901 -0.840278 -0.450718 0.073 Uiso 0.258(4) 1 calc R . P C 3
C21D C -0.2156(3) -0.6426(4) -0.099(4) 0.0551(11) Uani 0.258(4) 1 d . U P C 3
C20D C -0.1820(3) -0.5711(4) -0.115(4) 0.0524(11) Uani 0.258(4) 1 d . U P C 3
C23D C -0.1241(3) -0.6830(4) -0.104(4) 0.0541(11) Uani 0.258(4) 1 d . U P C 3
C24D C -0.1253(3) -0.5955(4) -0.115(4) 0.0517(11) Uani 0.258(4) 1 d . U P C 3
C22D C -0.1799(3) -0.7129(4) -0.102(4) 0.0539(11) Uani 0.258(4) 1 d . U P C 3
C11A C -0.2889(3) -0.7231(4) -0.367(4) 0.0605(12) Uani 0.268(5) 1 d . U P D 4
H11A H -0.326045 -0.728072 -0.442992 0.073 Uiso 0.268(5) 1 calc R . P D 4
C12A C -0.2679(3) -0.6450(4) -0.241(4) 0.0580(11) Uani 0.268(5) 1 d . U P D 4
C13A C -0.2923(3) -0.5699(4) -0.373(4) 0.0589(12) Uani 0.268(5) 1 d . U P D 4
H13A H -0.329535 -0.568910 -0.450436 0.071 Uiso 0.268(5) 1 calc R . P D 4
C14A C -0.2593(3) -0.4991(4) -0.381(4) 0.0571(12) Uani 0.268(5) 1 d . U P D 4
H14A H -0.275177 -0.450125 -0.458378 0.069 Uiso 0.268(5) 1 calc R . P D 4
C15A C -0.2008(3) -0.5002(4) -0.273(4) 0.0539(11) Uani 0.268(5) 1 d . U P D 4
C16A C -0.1558(3) -0.4464(4) -0.387(4) 0.0562(12) Uani 0.268(5) 1 d . U P D 4
H16A H -0.165022 -0.393962 -0.464014 0.067 Uiso 0.268(5) 1 calc R . P D 4
C17A C -0.1007(3) -0.4695(4) -0.384(4) 0.0567(12) Uani 0.268(5) 1 d . U P D 4
H17A H -0.073402 -0.431792 -0.453377 0.068 Uiso 0.268(5) 1 calc R . P D 4
C18A C -0.0827(3) -0.5504(4) -0.278(4) 0.0545(11) Uani 0.268(5) 1 d . U P D 4
C24A C -0.0336(3) -0.5961(4) -0.390(4) 0.0581(12) Uani 0.268(5) 1 d . U P D 4
H24A H -0.002001 -0.568147 -0.471878 0.070 Uiso 0.268(5) 1 calc R . P D 4
C5A C -0.0331(3) -0.6815(4) -0.377(4) 0.0597(12) Uani 0.268(5) 1 d . U P D 4
C6A C -0.0810(3) -0.7261(4) -0.257(4) 0.0582(11) Uani 0.268(5) 1 d . U P D 4
C7A C -0.0939(3) -0.8085(4) -0.370(4) 0.0616(12) Uani 0.268(5) 1 d D U P D 4
C8A C -0.1486(3) -0.8362(4) -0.380(4) 0.0601(12) Uani 0.268(5) 1 d . U P D 4
H8A H -0.155874 -0.888739 -0.463496 0.072 Uiso 0.268(5) 1 calc R . P D 4
C9A C -0.1954(3) -0.7855(4) -0.265(4) 0.0566(11) Uani 0.268(5) 1 d . U P D 4
C10A C -0.2530(3) -0.7901(4) -0.373(4) 0.0607(12) Uani 0.268(5) 1 d . U P D 4
H10A H -0.266901 -0.840278 -0.450718 0.073 Uiso 0.268(5) 1 calc R . P D 4
C22A C -0.2156(3) -0.6426(4) -0.099(4) 0.0551(11) Uani 0.268(5) 1 d . U P D 4
C23A C -0.1820(3) -0.5711(4) -0.115(4) 0.0524(11) Uani 0.268(5) 1 d . U P D 4
C20A C -0.1241(3) -0.6830(4) -0.104(4) 0.0541(11) Uani 0.268(5) 1 d . U P D 4
C19A C -0.1253(3) -0.5955(4) -0.115(4) 0.0517(11) Uani 0.268(5) 1 d . U P D 4
C21A C -0.1799(3) -0.7129(4) -0.102(4) 0.0539(11) Uani 0.268(5) 1 d . U P D 4


_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
C3C C4C 1.41315(8) . ?
C3C C2C 1.49(6) . ?
C3C C7C 1.450(10) . ?
C4C S1C 1.652(12) . ?
C4C C5C 1.546(11) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.41(3) . ?
C1C S1C 1.66(3) . ?
C2C H2C 0.9300 . ?
C5C C6C 1.448(10) . ?
C5C C19C 1.380(11) . ?
C6C C7C 1.445(10) . ?
C6C C21C 1.355(11) . ?
C7C C8C 1.391(10) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.445(11) . ?
C9C C10C 1.445(10) . ?
C9C C22C 1.381(9) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.355(10) . ?
C11C H11C 0.9300 . ?
C11C C12C 1.443(9) . ?
C12C C13C 1.445(10) . ?
C12C C23C 1.398(10) . ?
C13C H13C 0.9300 . ?
C13C C14C 1.389(10) . ?
C14C H14C 0.9300 . ?
C14C C15C 1.421(10) . ?
C15C C16C 1.442(10) . ?
C15C C24C 1.370(10) . ?
C16C H16C 0.9300 . ?
C16C C17C 1.367(10) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.451(10) . ?
C18C C19C 1.427(10) . ?
C18C C20C 1.389(10) . ?
C19C H19C 0.9300 . ?
C21C C22C 1.408(9) . ?
C21C C20C 1.420(9) . ?
C22C C23C 1.397(10) . ?
C24C C23C 1.424(10) . ?
C24C C20C 1.405(10) . ?
C3B C4B 1.46061(8) . ?
C3B C2B 1.398(16) . ?
C3B C7B 1.463(10) . ?
C4B S1B 1.728(16) . ?
C4B C5B 1.447(10) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.47(3) . ?
C1B S1B 1.73(3) . ?
C2B H2B 0.9300 . ?
C4D C3D 1.38(3) . ?
C4D S1D 1.644(14) . ?
C4D C5D 1.489(10) . ?
C3D C2D 1.42(5) . ?
C3D C7D 1.57(3) . ?
C2D H2D 0.9300 . ?
C2D C1D 1.47(7) . ?
C1D H1D 0.9300 . ?
C1D S1D 1.71(5) . ?
C4A C3A 1.38(3) . ?
C4A S1A 1.63(3) . ?
C4A C5A 1.50(3) . ?
C3A C2A 1.47(5) . ?
C3A C7A 1.61(2) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.43(6) . ?
C1A H1A 0.9300 . ?
C1A S1A 1.77(4) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.448(10) . ?
C16B C17B 1.380(11) . ?
C15B C14B 1.445(10) . ?
C15B C23B 1.355(11) . ?
C14B H14B 0.9300 . ?
C14B C13B 1.391(10) . ?
C13B H13B 0.9300 . ?
C13B C12B 1.445(11) . ?
C12B C11B 1.445(10) . ?
C12B C22B 1.381(9) . ?
C11B H11B 0.9300 . ?
C11B C10B 1.355(10) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.443(9) . ?
C9B C8B 1.445(10) . ?
C9B C21B 1.398(10) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.389(10) . ?
C7B C6B 1.421(10) . ?
C6B C5B 1.442(10) . ?
C6B C20B 1.370(10) . ?
C5B C19B 1.367(10) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.451(10) . ?
C18B C17B 1.427(10) . ?
C18B C24B 1.389(10) . ?
C17B H17B 0.9300 . ?
C23B C22B 1.408(9) . ?
C23B C24B 1.420(9) . ?
C22B C21B 1.397(10) . ?
C20B C21B 1.424(10) . ?
C20B C24B 1.405(10) . ?
C7D C6D 1.448(10) . ?
C7D C8D 1.380(11) . ?
C6D C5D 1.445(10) . ?
C6D C21D 1.355(11) . ?
C5D C19D 1.391(10) . ?
C19D H19D 0.9300 . ?
C19D C18D 1.445(11) . ?
C18D C17D 1.445(10) . ?
C18D C20D 1.381(9) . ?
C17D H17D 0.9300 . ?
C17D C16D 1.355(10) . ?
C16D H16D 0.9300 . ?
C16D C15D 1.443(9) . ?
C15D C14D 1.445(10) . ?
C15D C24D 1.398(10) . ?
C14D H14D 0.9300 . ?
C14D C13D 1.389(10) . ?
C13D H13D 0.9300 . ?
C13D C12D 1.421(10) . ?
C12D C11D 1.442(10) . ?
C12D C23D 1.370(10) . ?
C11D H11D 0.9300 . ?
C11D C10D 1.367(10) . ?
C10D H10D 0.9300 . ?
C10D C9D 1.451(10) . ?
C9D C8D 1.427(10) . ?
C9D C22D 1.389(10) . ?
C8D H8D 0.9300 . ?
C21D C20D 1.408(9) . ?
C21D C22D 1.420(9) . ?
C20D C24D 1.397(10) . ?
C23D C24D 1.424(10) . ?
C23D C22D 1.405(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.448(10) . ?
C11A C10A 1.380(11) . ?
C12A C13A 1.445(10) . ?
C12A C22A 1.355(11) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.391(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.445(11) . ?
C15A C16A 1.445(10) . ?
C15A C23A 1.381(9) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.355(10) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.443(9) . ?
C18A C24A 1.445(10) . ?
C18A C19A 1.398(10) . ?
C24A H24A 0.9300 . ?
C24A C5A 1.389(10) . ?
C5A C6A 1.421(10) . ?
C6A C7A 1.442(10) . ?
C6A C20A 1.370(10) . ?
C7A C8A 1.367(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.451(10) . ?
C9A C10A 1.427(10) . ?
C9A C21A 1.389(10) . ?
C10A H10A 0.9300 . ?
C22A C23A 1.408(9) . ?
C22A C21A 1.420(9) . ?
C23A C19A 1.397(10) . ?
C20A C19A 1.424(10) . ?
C20A C21A 1.405(10) . ?

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
C4C C3C C2C 110.3(18) . . ?
C4C C3C C7C 111.9(3) . . ?
C7C C3C C2C 137.7(18) . . ?
C3C C4C S1C 114.4(3) . . ?
C3C C4C C5C 109.9(3) . . ?
C5C C4C S1C 135.7(4) . . ?
C2C C1C H1C 121.8 . . ?
C2C C1C S1C 116(4) . . ?
S1C C1C H1C 121.8 . . ?
C3C C2C H2C 127.1 . . ?
C1C C2C C3C 106(4) . . ?
C1C C2C H2C 127.1 . . ?
C4C S1C C1C 91.7(17) . . ?
C6C C5C C4C 97.1(6) . . ?
C19C C5C C4C 140.2(8) . . ?
C19C C5C C6C 119.2(7) . . ?
C7C C6C C5C 119.0(7) . . ?
C21C C6C C5C 118.4(6) . . ?
C21C C6C C7C 119.0(6) . . ?
C6C C7C C3C 99.5(5) . . ?
C8C C7C C3C 140.0(7) . . ?
C8C C7C C6C 119.0(7) . . ?
C7C C8C H8C 119.4 . . ?
C7C C8C C9C 121.3(6) . . ?
C9C C8C H8C 119.4 . . ?
C8C C9C C10C 127.3(7) . . ?
C22C C9C C8C 116.6(6) . . ?
C22C C9C C10C 113.9(7) . . ?
C9C C10C H10C 118.8 . . ?
C11C C10C C9C 122.4(6) . . ?
C11C C10C H10C 118.8 . . ?
C10C C11C H11C 118.7 . . ?
C10C C11C C12C 122.6(6) . . ?
C12C C11C H11C 118.7 . . ?
C11C C12C C13C 128.3(7) . . ?
C23C C12C C11C 113.3(6) . . ?
C23C C12C C13C 116.5(6) . . ?
C12C C13C H13C 119.7 . . ?
C14C C13C C12C 120.6(6) . . ?
C14C C13C H13C 119.7 . . ?
C13C C14C H14C 119.5 . . ?
C13C C14C C15C 121.0(6) . . ?
C15C C14C H14C 119.5 . . ?
C14C C15C C16C 122.9(7) . . ?
C24C C15C C14C 118.2(6) . . ?
C24C C15C C16C 116.7(7) . . ?
C15C C16C H16C 119.5 . . ?
C17C C16C C15C 121.0(7) . . ?
C17C C16C H16C 119.5 . . ?
C16C C17C H17C 119.2 . . ?
C16C C17C C18C 121.5(6) . . ?
C18C C17C H17C 119.2 . . ?
C19C C18C C17C 127.2(7) . . ?
C20C C18C C17C 115.1(7) . . ?
C20C C18C C19C 115.6(6) . . ?
C5C C19C C18C 122.6(7) . . ?
C5C C19C H19C 118.7 . . ?
C18C C19C H19C 118.7 . . ?
C6C C21C C22C 121.4(6) . . ?
C6C C21C C20C 121.1(6) . . ?
C22C C21C C20C 109.2(7) . . ?
C9C C22C C21C 121.8(7) . . ?
C9C C22C C23C 123.0(6) . . ?
C23C C22C C21C 107.8(6) . . ?
C15C C24C C23C 120.9(6) . . ?
C15C C24C C20C 121.5(7) . . ?
C20C C24C C23C 109.0(6) . . ?
C12C C23C C24C 121.5(6) . . ?
C22C C23C C12C 122.8(6) . . ?
C22C C23C C24C 107.6(6) . . ?
C18C C20C C21C 122.0(7) . . ?
C18C C20C C24C 122.5(7) . . ?
C24C C20C C21C 106.2(6) . . ?
C4B C3B C7B 111.8(3) . . ?
C2B C3B C4B 116.4(19) . . ?
C2B C3B C7B 127.7(19) . . ?
C3B C4B S1B 105.2(7) . . ?
C5B C4B C3B 110.4(3) . . ?
C5B C4B S1B 143.6(8) . . ?
C2B C1B H1B 124.9 . . ?
C2B C1B S1B 110(3) . . ?
S1B C1B H1B 124.9 . . ?
C3B C2B C1B 105(3) . . ?
C3B C2B H2B 127.3 . . ?
C1B C2B H2B 127.3 . . ?
C4B S1B C1B 94.8(19) . . ?
C3D C4D S1D 115.1(15) . . ?
C3D C4D C5D 107.0(15) . . ?
C5D C4D S1D 137.7(5) . . ?
C4D C3D C2D 110(3) . . ?
C4D C3D C7D 116(2) . . ?
C2D C3D C7D 135(3) . . ?
C3D C2D H2D 124.9 . . ?
C3D C2D C1D 110(4) . . ?
C1D C2D H2D 124.9 . . ?
C2D C1D H1D 125.9 . . ?
C2D C1D S1D 108(4) . . ?
S1D C1D H1D 125.9 . . ?
C4D S1D C1D 93(2) . . ?
C3A C4A S1A 111.6(19) . . ?
C3A C4A C5A 107(2) . . ?
C5A C4A S1A 140.4(19) . . ?
C4A C3A C2A 118(3) . . ?
C4A C3A C7A 116(2) . . ?
C2A C3A C7A 126(3) . . ?
C3A C2A H2A 128.2 . . ?
C1A C2A C3A 104(4) . . ?
C1A C2A H2A 128.2 . . ?
C2A C1A H1A 123.2 . . ?
C2A C1A S1A 114(3) . . ?
S1A C1A H1A 123.2 . . ?
C4A S1A C1A 92.8(17) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
C17B C16B C15B 119.2(7) . . ?
C14B C15B C16B 119.0(7) . . ?
C23B C15B C16B 118.4(6) . . ?
C23B C15B C14B 119.0(6) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B C15B 119.0(7) . . ?
C13B C14B H14B 120.5 . . ?
C14B C13B H13B 119.4 . . ?
C14B C13B C12B 121.3(6) . . ?
C12B C13B H13B 119.4 . . ?
C13B C12B C11B 127.3(7) . . ?
C22B C12B C13B 116.6(6) . . ?
C22B C12B C11B 113.9(7) . . ?
C12B C11B H11B 118.8 . . ?
C10B C11B C12B 122.4(6) . . ?
C10B C11B H11B 118.8 . . ?
C11B C10B H10B 118.7 . . ?
C11B C10B C9B 122.6(6) . . ?
C9B C10B H10B 118.7 . . ?
C10B C9B C8B 128.3(7) . . ?
C21B C9B C10B 113.3(6) . . ?
C21B C9B C8B 116.5(6) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B C9B 120.6(6) . . ?
C7B C8B H8B 119.7 . . ?
C8B C7B C3B 139.5(7) . . ?
C8B C7B C6B 121.0(6) . . ?
C6B C7B C3B 96.2(5) . . ?
C7B C6B C5B 122.9(7) . . ?
C20B C6B C7B 118.2(6) . . ?
C20B C6B C5B 116.7(7) . . ?
C6B C5B C4B 96.8(6) . . ?
C19B C5B C4B 139.8(7) . . ?
C19B C5B C6B 121.0(7) . . ?
C5B C19B H19B 119.2 . . ?
C5B C19B C18B 121.5(6) . . ?
C18B C19B H19B 119.2 . . ?
C17B C18B C19B 127.2(7) . . ?
C24B C18B C19B 115.1(7) . . ?
C24B C18B C17B 115.6(6) . . ?
C16B C17B C18B 122.6(7) . . ?
C16B C17B H17B 118.7 . . ?
C18B C17B H17B 118.7 . . ?
C15B C23B C22B 121.4(6) . . ?
C15B C23B C24B 121.1(6) . . ?
C22B C23B C24B 109.2(7) . . ?
C12B C22B C23B 121.8(7) . . ?
C12B C22B C21B 123.0(6) . . ?
C21B C22B C23B 107.8(6) . . ?
C6B C20B C21B 120.9(6) . . ?
C6B C20B C24B 121.5(7) . . ?
C24B C20B C21B 109.0(6) . . ?
C9B C21B C20B 121.5(6) . . ?
C22B C21B C9B 122.8(6) . . ?
C22B C21B C20B 107.6(6) . . ?
C18B C24B C23B 122.0(7) . . ?
C18B C24B C20B 122.5(7) . . ?
C20B C24B C23B 106.2(6) . . ?
C6D C7D C3D 93.7(12) . . ?
C8D C7D C3D 145.4(13) . . ?
C8D C7D C6D 119.2(7) . . ?
C5D C6D C7D 119.0(7) . . ?
C21D C6D C7D 118.4(6) . . ?
C21D C6D C5D 119.0(6) . . ?
C6D C5D C4D 102.0(5) . . ?
C19D C5D C4D 137.4(7) . . ?
C19D C5D C6D 119.0(7) . . ?
C5D C19D H19D 119.4 . . ?
C5D C19D C18D 121.3(6) . . ?
C18D C19D H19D 119.4 . . ?
C19D C18D C17D 127.3(7) . . ?
C20D C18D C19D 116.6(6) . . ?
C20D C18D C17D 113.9(7) . . ?
C18D C17D H17D 118.8 . . ?
C16D C17D C18D 122.4(6) . . ?
C16D C17D H17D 118.8 . . ?
C17D C16D H16D 118.7 . . ?
C17D C16D C15D 122.6(6) . . ?
C15D C16D H16D 118.7 . . ?
C16D C15D C14D 128.3(7) . . ?
C24D C15D C16D 113.3(6) . . ?
C24D C15D C14D 116.5(6) . . ?
C15D C14D H14D 119.7 . . ?
C13D C14D C15D 120.6(6) . . ?
C13D C14D H14D 119.7 . . ?
C14D C13D H13D 119.5 . . ?
C14D C13D C12D 121.0(6) . . ?
C12D C13D H13D 119.5 . . ?
C13D C12D C11D 122.9(7) . . ?
C23D C12D C13D 118.2(6) . . ?
C23D C12D C11D 116.7(7) . . ?
C12D C11D H11D 119.5 . . ?
C10D C11D C12D 121.0(7) . . ?
C10D C11D H11D 119.5 . . ?
C11D C10D H10D 119.2 . . ?
C11D C10D C9D 121.5(6) . . ?
C9D C10D H10D 119.2 . . ?
C8D C9D C10D 127.2(7) . . ?
C22D C9D C10D 115.1(7) . . ?
C22D C9D C8D 115.6(6) . . ?
C7D C8D C9D 122.6(7) . . ?
C7D C8D H8D 118.7 . . ?
C9D C8D H8D 118.7 . . ?
C6D C21D C20D 121.4(6) . . ?
C6D C21D C22D 121.1(6) . . ?
C20D C21D C22D 109.2(7) . . ?
C18D C20D C21D 121.8(7) . . ?
C18D C20D C24D 123.0(6) . . ?
C24D C20D C21D 107.8(6) . . ?
C12D C23D C24D 120.9(6) . . ?
C12D C23D C22D 121.5(7) . . ?
C22D C23D C24D 109.0(6) . . ?
C15D C24D C23D 121.5(6) . . ?
C20D C24D C15D 122.8(6) . . ?
C20D C24D C23D 107.6(6) . . ?
C9D C22D C21D 122.0(7) . . ?
C9D C22D C23D 122.5(7) . . ?
C23D C22D C21D 106.2(6) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C10A C11A C12A 119.2(7) . . ?
C13A C12A C11A 119.0(7) . . ?
C22A C12A C11A 118.4(6) . . ?
C22A C12A C13A 119.0(6) . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A C12A 119.0(7) . . ?
C14A C13A H13A 120.5 . . ?
C13A C14A H14A 119.4 . . ?
C13A C14A C15A 121.3(6) . . ?
C15A C14A H14A 119.4 . . ?
C14A C15A C16A 127.3(7) . . ?
C23A C15A C14A 116.6(6) . . ?
C23A C15A C16A 113.9(7) . . ?
C15A C16A H16A 118.8 . . ?
C17A C16A C15A 122.4(6) . . ?
C17A C16A H16A 118.8 . . ?
C16A C17A H17A 118.7 . . ?
C16A C17A C18A 122.6(6) . . ?
C18A C17A H17A 118.7 . . ?
C17A C18A C24A 128.3(7) . . ?
C19A C18A C17A 113.3(6) . . ?
C19A C18A C24A 116.5(6) . . ?
C18A C24A H24A 119.7 . . ?
C5A C24A C18A 120.6(6) . . ?
C5A C24A H24A 119.7 . . ?
C24A C5A C4A 135.8(13) . . ?
C24A C5A C6A 121.0(6) . . ?
C6A C5A C4A 101.2(12) . . ?
C5A C6A C7A 122.9(7) . . ?
C20A C6A C5A 118.2(6) . . ?
C20A C6A C7A 116.7(7) . . ?
C6A C7A C3A 91.7(11) . . ?
C8A C7A C3A 143.8(12) . . ?
C8A C7A C6A 121.0(7) . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.5(6) . . ?
C9A C8A H8A 119.2 . . ?
C10A C9A C8A 127.2(7) . . ?
C21A C9A C8A 115.1(7) . . ?
C21A C9A C10A 115.6(6) . . ?
C11A C10A C9A 122.6(7) . . ?
C11A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C12A C22A C23A 121.4(6) . . ?
C12A C22A C21A 121.1(6) . . ?
C23A C22A C21A 109.2(7) . . ?
C15A C23A C22A 121.8(7) . . ?
C15A C23A C19A 123.0(6) . . ?
C19A C23A C22A 107.8(6) . . ?
C6A C20A C19A 120.9(6) . . ?
C6A C20A C21A 121.5(7) . . ?
C21A C20A C19A 109.0(6) . . ?
C18A C19A C20A 121.5(6) . . ?
C23A C19A C18A 122.8(6) . . ?
C23A C19A C20A 107.6(6) . . ?
C9A C21A C22A 122.0(7) . . ?
C9A C21A C20A 122.5(7) . . ?
C20A C21A C22A 106.2(6) . . ?

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
C3C C4C S1C C1C 2(2) . . . . ?
C3C C4C C5C C6C 1.2(6) . . . . ?
C3C C4C C5C C19C -155.4(9) . . . . ?
C3C C7C C8C C9C -160.3(11) . . . . ?
C4C C3C C2C C1C -10(5) . . . . ?
C4C C3C C7C C6C -14.6(7) . . . . ?
C4C C3C C7C C8C 149.9(9) . . . . ?
C4C C5C C6C C7C -11.8(10) . . . . ?
C4C C5C C6C C21C -170.0(8) . . . . ?
C4C C5C C19C C18C 152.1(9) . . . . ?
C2C C3C C4C S1C 4(2) . . . . ?
C2C C3C C4C C5C -173(3) . . . . ?
C2C C3C C7C C6C 168(3) . . . . ?
C2C C3C C7C C8C -27(4) . . . . ?
C2C C1C S1C C4C -9(5) . . . . ?
S1C C4C C5C C6C -175.7(12) . . . . ?
S1C C4C C5C C19C 28(2) . . . . ?
S1C C1C C2C C3C 13(6) . . . . ?
C5C C4C S1C C1C 179(2) . . . . ?
C5C C6C C7C C3C 16.9(10) . . . . ?
C5C C6C C7C C8C -151.8(7) . . . . ?
C5C C6C C21C C22C 150.5(7) . . . . ?
C5C C6C C21C C20C 5.7(11) . . . . ?
C6C C5C C19C C18C -1.0(12) . . . . ?
C6C C7C C8C C9C 2.2(11) . . . . ?
C6C C21C C22C C9C 0.3(12) . . . . ?
C6C C21C C22C C23C -150.6(7) . . . . ?
C6C C21C C20C C18C 3.6(12) . . . . ?
C6C C21C C20C C24C 151.0(7) . . . . ?
C7C C3C C4C S1C -173.4(12) . . . . ?
C7C C3C C4C C5C 9.0(4) . . . . ?
C7C C3C C2C C1C 167(3) . . . . ?
C7C C6C C21C C22C -7.7(12) . . . . ?
C7C C6C C21C C20C -152.5(8) . . . . ?
C7C C8C C9C C10C 153.1(8) . . . . ?
C7C C8C C9C C22C -9.3(11) . . . . ?
C8C C9C C10C C11C -153.3(8) . . . . ?
C8C C9C C22C C21C 8.1(11) . . . . ?
C8C C9C C22C C23C 154.5(7) . . . . ?
C9C C10C C11C C12C 1.9(12) . . . . ?
C9C C22C C23C C12C -0.6(11) . . . . ?
C9C C22C C23C C24C -149.5(7) . . . . ?
C10C C9C C22C C21C -156.6(7) . . . . ?
C10C C9C C22C C23C -10.2(10) . . . . ?
C10C C11C C12C C13C 150.9(8) . . . . ?
C10C C11C C12C C23C -12.3(11) . . . . ?
C11C C12C C13C C14C -154.2(8) . . . . ?
C11C C12C C23C C22C 11.7(10) . . . . ?
C11C C12C C23C C24C 156.5(7) . . . . ?
C12C C13C C14C C15C 0.9(11) . . . . ?
C13C C12C C23C C22C -153.6(7) . . . . ?
C13C C12C C23C C24C -8.8(10) . . . . ?
C13C C14C C15C C16C 152.0(8) . . . . ?
C13C C14C C15C C24C -10.3(12) . . . . ?
C14C C15C C16C C17C -151.0(8) . . . . ?
C14C C15C C24C C23C 10.1(11) . . . . ?
C14C C15C C24C C20C 154.5(7) . . . . ?
C15C C16C C17C C18C -2.8(11) . . . . ?
C15C C24C C23C C12C -0.5(10) . . . . ?
C15C C24C C23C C22C 149.0(8) . . . . ?
C15C C24C C20C C18C -2.8(11) . . . . ?
C15C C24C C20C C21C -150.0(7) . . . . ?
C16C C15C C24C C23C -153.3(7) . . . . ?
C16C C15C C24C C20C -8.9(11) . . . . ?
C16C C17C C18C C19C 154.0(7) . . . . ?
C16C C17C C18C C20C -8.5(10) . . . . ?
C17C C18C C19C C5C -152.6(8) . . . . ?
C17C C18C C20C C21C 153.5(7) . . . . ?
C17C C18C C20C C24C 11.4(10) . . . . ?
C19C C5C C6C C7C 151.3(8) . . . . ?
C19C C5C C6C C21C -6.9(11) . . . . ?
C19C C18C C20C C21C -11.1(10) . . . . ?
C19C C18C C20C C24C -153.3(7) . . . . ?
C21C C6C C7C C3C 175.1(8) . . . . ?
C21C C6C C7C C8C 6.4(12) . . . . ?
C21C C22C C23C C12C 149.9(7) . . . . ?
C21C C22C C23C C24C 0.9(8) . . . . ?
C22C C9C C10C C11C 9.5(11) . . . . ?
C22C C21C C20C C18C -145.0(7) . . . . ?
C22C C21C C20C C24C 2.4(9) . . . . ?
C24C C15C C16C C17C 11.5(11) . . . . ?
C23C C12C C13C C14C 8.5(11) . . . . ?
C23C C24C C20C C18C 145.3(7) . . . . ?
C23C C24C C20C C21C -1.9(8) . . . . ?
C20C C18C C19C C5C 9.8(11) . . . . ?
C20C C21C C22C C9C 148.8(7) . . . . ?
C20C C21C C22C C23C -2.1(9) . . . . ?
C20C C24C C23C C12C -148.9(7) . . . . ?
C20C C24C C23C C22C 0.6(8) . . . . ?
C3B C4B S1B C1B 5(3) . . . . ?
C3B C4B C5B C6B -11.2(6) . . . . ?
C3B C4B C5B C19B 149.9(8) . . . . ?
C3B C7B C6B C5B -11.2(10) . . . . ?
C3B C7B C6B C20B -173.5(8) . . . . ?
C4B C3B C2B C1B 31(5) . . . . ?
C4B C3B C7B C8B -155.6(9) . . . . ?
C4B C3B C7B C6B 2.1(6) . . . . ?
C4B C5B C19B C18B -160.8(10) . . . . ?
C2B C3B C4B S1B -22(3) . . . . ?
C2B C3B C4B C5B 165(3) . . . . ?
C2B C3B C7B C8B 48(4) . . . . ?
C2B C3B C7B C6B -154(3) . . . . ?
C2B C1B S1B C4B 12(5) . . . . ?
S1B C4B C5B C6B -178.7(19) . . . . ?
S1B C4B C5B C19B -18(3) . . . . ?
S1B C1B C2B C3B -25(6) . . . . ?
C4D C3D C2D C1D 19(5) . . . . ?
C4D C3D C7D C6D 12(2) . . . . ?
C4D C3D C7D C8D -149.9(16) . . . . ?
C4D C5D C19D C18D -160.3(10) . . . . ?
C3D C4D S1D C1D 0(3) . . . . ?
C3D C4D C5D C6D -6.0(19) . . . . ?
C3D C4D C5D C19D 158.4(17) . . . . ?
C3D C2D C1D S1D -19(5) . . . . ?
C3D C7D C6D C5D -17.2(14) . . . . ?
C3D C7D C6D C21D -175.4(13) . . . . ?
C3D C7D C8D C9D 158(2) . . . . ?
C2D C3D C7D C6D -165(4) . . . . ?
C2D C3D C7D C8D 32(5) . . . . ?
C2D C1D S1D C4D 11(4) . . . . ?
S1D C4D C3D C2D -11(3) . . . . ?
S1D C4D C3D C7D 171.0(15) . . . . ?
S1D C4D C5D C6D -179.7(13) . . . . ?
S1D C4D C5D C19D -15(2) . . . . ?
C4A C3A C2A C1A 3(6) . . . . ?
C4A C3A C7A C6A -6(2) . . . . ?
C4A C3A C7A C8A 150.1(19) . . . . ?
C4A C5A C6A C7A -14.5(15) . . . . ?
C4A C5A C6A C20A -176.8(13) . . . . ?
C3A C4A S1A C1A -2(3) . . . . ?
C3A C4A C5A C24A -155.4(16) . . . . ?
C3A C4A C5A C6A 8(2) . . . . ?
C3A C2A C1A S1A -4(6) . . . . ?
C3A C7A C8A C9A -154.5(18) . . . . ?
C2A C3A C7A C6A -177(4) . . . . ?
C2A C3A C7A C8A -21(5) . . . . ?
C2A C1A S1A C4A 4(4) . . . . ?
S1A C4A C3A C2A 0(4) . . . . ?
S1A C4A C3A C7A -172.1(16) . . . . ?
S1A C4A C5A C24A 11(4) . . . . ?
S1A C4A C5A C6A 175(3) . . . . ?
C16B C15B C14B C13B -151.8(7) . . . . ?
C16B C15B C23B C22B 150.5(7) . . . . ?
C16B C15B C23B C24B 5.7(11) . . . . ?
C15B C16B C17B C18B -1.0(12) . . . . ?
C15B C14B C13B C12B 2.2(11) . . . . ?
C15B C23B C22B C12B 0.3(12) . . . . ?
C15B C23B C22B C21B -150.6(7) . . . . ?
C15B C23B C24B C18B 3.6(12) . . . . ?
C15B C23B C24B C20B 151.0(7) . . . . ?
C14B C15B C23B C22B -7.7(12) . . . . ?
C14B C15B C23B C24B -152.5(8) . . . . ?
C14B C13B C12B C11B 153.1(8) . . . . ?
C14B C13B C12B C22B -9.3(11) . . . . ?
C13B C12B C11B C10B -153.3(8) . . . . ?
C13B C12B C22B C23B 8.1(11) . . . . ?
C13B C12B C22B C21B 154.5(7) . . . . ?
C12B C11B C10B C9B 1.9(12) . . . . ?
C12B C22B C21B C9B -0.6(11) . . . . ?
C12B C22B C21B C20B -149.5(7) . . . . ?
C11B C12B C22B C23B -156.6(7) . . . . ?
C11B C12B C22B C21B -10.2(10) . . . . ?
C11B C10B C9B C8B 150.9(8) . . . . ?
C11B C10B C9B C21B -12.3(11) . . . . ?
C10B C9B C8B C7B -154.2(8) . . . . ?
C10B C9B C21B C22B 11.7(10) . . . . ?
C10B C9B C21B C20B 156.5(7) . . . . ?
C9B C8B C7B C3B 154.7(10) . . . . ?
C9B C8B C7B C6B 0.9(11) . . . . ?
C8B C9B C21B C22B -153.6(7) . . . . ?
C8B C9B C21B C20B -8.8(10) . . . . ?
C8B C7B C6B C5B 152.0(8) . . . . ?
C8B C7B C6B C20B -10.3(12) . . . . ?
C7B C3B C4B S1B 178.8(13) . . . . ?
C7B C3B C4B C5B 6.4(5) . . . . ?
C7B C3B C2B C1B -174(3) . . . . ?
C7B C6B C5B C4B 14.9(10) . . . . ?
C7B C6B C5B C19B -151.0(8) . . . . ?
C7B C6B C20B C21B 10.1(11) . . . . ?
C7B C6B C20B C24B 154.5(7) . . . . ?
C6B C5B C19B C18B -2.8(11) . . . . ?
C6B C20B C21B C9B -0.5(10) . . . . ?
C6B C20B C21B C22B 149.0(8) . . . . ?
C6B C20B C24B C18B -2.8(11) . . . . ?
C6B C20B C24B C23B -150.0(7) . . . . ?
C5B C4B S1B C1B 172(3) . . . . ?
C5B C6B C20B C21B -153.3(7) . . . . ?
C5B C6B C20B C24B -8.9(11) . . . . ?
C5B C19B C18B C17B 154.0(7) . . . . ?
C5B C19B C18B C24B -8.5(10) . . . . ?
C19B C18B C17B C16B -152.6(8) . . . . ?
C19B C18B C24B C23B 153.5(7) . . . . ?
C19B C18B C24B C20B 11.4(10) . . . . ?
C17B C16B C15B C14B 151.3(8) . . . . ?
C17B C16B C15B C23B -6.9(11) . . . . ?
C17B C18B C24B C23B -11.1(10) . . . . ?
C17B C18B C24B C20B -153.3(7) . . . . ?
C23B C15B C14B C13B 6.4(12) . . . . ?
C23B C22B C21B C9B 149.9(7) . . . . ?
C23B C22B C21B C20B 0.9(8) . . . . ?
C22B C12B C11B C10B 9.5(11) . . . . ?
C22B C23B C24B C18B -145.0(7) . . . . ?
C22B C23B C24B C20B 2.4(9) . . . . ?
C20B C6B C5B C4B 177.4(8) . . . . ?
C20B C6B C5B C19B 11.5(11) . . . . ?
C21B C9B C8B C7B 8.5(11) . . . . ?
C21B C20B C24B C18B 145.3(7) . . . . ?
C21B C20B C24B C23B -1.9(8) . . . . ?
C24B C18B C17B C16B 9.8(11) . . . . ?
C24B C23B C22B C12B 148.8(7) . . . . ?
C24B C23B C22B C21B -2.1(9) . . . . ?
C24B C20B C21B C9B -148.9(7) . . . . ?
C24B C20B C21B C22B 0.6(8) . . . . ?
C7D C3D C2D C1D -164(4) . . . . ?
C7D C6D C5D C4D 16.3(11) . . . . ?
C7D C6D C5D C19D -151.8(7) . . . . ?
C7D C6D C21D C20D 150.5(7) . . . . ?
C7D C6D C21D C22D 5.7(11) . . . . ?
C6D C7D C8D C9D -1.0(12) . . . . ?
C6D C5D C19D C18D 2.2(11) . . . . ?
C6D C21D C20D C18D 0.3(12) . . . . ?
C6D C21D C20D C24D -150.6(7) . . . . ?
C6D C21D C22D C9D 3.6(12) . . . . ?
C6D C21D C22D C23D 151.0(7) . . . . ?
C5D C4D C3D C2D 174(2) . . . . ?
C5D C4D C3D C7D -4(3) . . . . ?
C5D C4D S1D C1D 173(3) . . . . ?
C5D C6D C21D C20D -7.7(12) . . . . ?
C5D C6D C21D C22D -152.5(8) . . . . ?
C5D C19D C18D C17D 153.1(8) . . . . ?
C5D C19D C18D C20D -9.3(11) . . . . ?
C19D C18D C17D C16D -153.3(8) . . . . ?
C19D C18D C20D C21D 8.1(11) . . . . ?
C19D C18D C20D C24D 154.5(7) . . . . ?
C18D C17D C16D C15D 1.9(12) . . . . ?
C18D C20D C24D C15D -0.6(11) . . . . ?
C18D C20D C24D C23D -149.5(7) . . . . ?
C17D C18D C20D C21D -156.6(7) . . . . ?
C17D C18D C20D C24D -10.2(10) . . . . ?
C17D C16D C15D C14D 150.9(8) . . . . ?
C17D C16D C15D C24D -12.3(11) . . . . ?
C16D C15D C14D C13D -154.2(8) . . . . ?
C16D C15D C24D C20D 11.7(10) . . . . ?
C16D C15D C24D C23D 156.5(7) . . . . ?
C15D C14D C13D C12D 0.9(11) . . . . ?
C14D C15D C24D C20D -153.6(7) . . . . ?
C14D C15D C24D C23D -8.8(10) . . . . ?
C14D C13D C12D C11D 152.0(8) . . . . ?
C14D C13D C12D C23D -10.3(12) . . . . ?
C13D C12D C11D C10D -151.0(8) . . . . ?
C13D C12D C23D C24D 10.1(11) . . . . ?
C13D C12D C23D C22D 154.5(7) . . . . ?
C12D C11D C10D C9D -2.8(11) . . . . ?
C12D C23D C24D C15D -0.5(10) . . . . ?
C12D C23D C24D C20D 149.0(8) . . . . ?
C12D C23D C22D C9D -2.8(11) . . . . ?
C12D C23D C22D C21D -150.0(7) . . . . ?
C11D C12D C23D C24D -153.3(7) . . . . ?
C11D C12D C23D C22D -8.9(11) . . . . ?
C11D C10D C9D C8D 154.0(7) . . . . ?
C11D C10D C9D C22D -8.5(10) . . . . ?
C10D C9D C8D C7D -152.6(8) . . . . ?
C10D C9D C22D C21D 153.5(7) . . . . ?
C10D C9D C22D C23D 11.4(10) . . . . ?
C8D C7D C6D C5D 151.3(8) . . . . ?
C8D C7D C6D C21D -6.9(11) . . . . ?
C8D C9D C22D C21D -11.1(10) . . . . ?
C8D C9D C22D C23D -153.3(7) . . . . ?
C21D C6D C5D C4D 174.4(8) . . . . ?
C21D C6D C5D C19D 6.4(12) . . . . ?
C21D C20D C24D C15D 149.9(7) . . . . ?
C21D C20D C24D C23D 0.9(8) . . . . ?
C20D C18D C17D C16D 9.5(11) . . . . ?
C20D C21D C22D C9D -145.0(7) . . . . ?
C20D C21D C22D C23D 2.4(9) . . . . ?
C23D C12D C11D C10D 11.5(11) . . . . ?
C24D C15D C14D C13D 8.5(11) . . . . ?
C24D C23D C22D C9D 145.3(7) . . . . ?
C24D C23D C22D C21D -1.9(8) . . . . ?
C22D C9D C8D C7D 9.8(11) . . . . ?
C22D C21D C20D C18D 148.8(7) . . . . ?
C22D C21D C20D C24D -2.1(9) . . . . ?
C22D C23D C24D C15D -148.9(7) . . . . ?
C22D C23D C24D C20D 0.6(8) . . . . ?
C11A C12A C13A C14A -151.8(7) . . . . ?
C11A C12A C22A C23A 150.5(7) . . . . ?
C11A C12A C22A C21A 5.7(11) . . . . ?
C12A C11A C10A C9A -1.0(12) . . . . ?
C12A C13A C14A C15A 2.2(11) . . . . ?
C12A C22A C23A C15A 0.3(12) . . . . ?
C12A C22A C23A C19A -150.6(7) . . . . ?
C12A C22A C21A C9A 3.6(12) . . . . ?
C12A C22A C21A C20A 151.0(7) . . . . ?
C13A C12A C22A C23A -7.7(12) . . . . ?
C13A C12A C22A C21A -152.5(8) . . . . ?
C13A C14A C15A C16A 153.1(8) . . . . ?
C13A C14A C15A C23A -9.3(11) . . . . ?
C14A C15A C16A C17A -153.3(8) . . . . ?
C14A C15A C23A C22A 8.1(11) . . . . ?
C14A C15A C23A C19A 154.5(7) . . . . ?
C15A C16A C17A C18A 1.9(12) . . . . ?
C15A C23A C19A C18A -0.6(11) . . . . ?
C15A C23A C19A C20A -149.5(7) . . . . ?
C16A C15A C23A C22A -156.6(7) . . . . ?
C16A C15A C23A C19A -10.2(10) . . . . ?
C16A C17A C18A C24A 150.9(8) . . . . ?
C16A C17A C18A C19A -12.3(11) . . . . ?
C17A C18A C24A C5A -154.2(8) . . . . ?
C17A C18A C19A C23A 11.7(10) . . . . ?
C17A C18A C19A C20A 156.5(7) . . . . ?
C18A C24A C5A C4A 161.6(18) . . . . ?
C18A C24A C5A C6A 0.9(11) . . . . ?
C24A C18A C19A C23A -153.6(7) . . . . ?
C24A C18A C19A C20A -8.8(10) . . . . ?
C24A C5A C6A C7A 152.0(8) . . . . ?
C24A C5A C6A C20A -10.3(12) . . . . ?
C5A C4A C3A C2A 171(4) . . . . ?
C5A C4A C3A C7A -1(3) . . . . ?
C5A C4A S1A C1A -169(3) . . . . ?
C5A C6A C7A C3A 12.8(13) . . . . ?
C5A C6A C7A C8A -151.0(8) . . . . ?
C5A C6A C20A C19A 10.1(11) . . . . ?
C5A C6A C20A C21A 154.5(7) . . . . ?
C6A C7A C8A C9A -2.8(11) . . . . ?
C6A C20A C19A C18A -0.5(10) . . . . ?
C6A C20A C19A C23A 149.0(8) . . . . ?
C6A C20A C21A C9A -2.8(11) . . . . ?
C6A C20A C21A C22A -150.0(7) . . . . ?
C7A C3A C2A C1A 174(3) . . . . ?
C7A C6A C20A C19A -153.3(7) . . . . ?
C7A C6A C20A C21A -8.9(11) . . . . ?
C7A C8A C9A C10A 154.0(7) . . . . ?
C7A C8A C9A C21A -8.5(10) . . . . ?
C8A C9A C10A C11A -152.6(8) . . . . ?
C8A C9A C21A C22A 153.5(7) . . . . ?
C8A C9A C21A C20A 11.4(10) . . . . ?
C10A C11A C12A C13A 151.3(8) . . . . ?
C10A C11A C12A C22A -6.9(11) . . . . ?
C10A C9A C21A C22A -11.1(10) . . . . ?
C10A C9A C21A C20A -153.3(7) . . . . ?
C22A C12A C13A C14A 6.4(12) . . . . ?
C22A C23A C19A C18A 149.9(7) . . . . ?
C22A C23A C19A C20A 0.9(8) . . . . ?
C23A C15A C16A C17A 9.5(11) . . . . ?
C23A C22A C21A C9A -145.0(7) . . . . ?
C23A C22A C21A C20A 2.4(9) . . . . ?
C20A C6A C7A C3A 175.3(12) . . . . ?
C20A C6A C7A C8A 11.5(11) . . . . ?
C19A C18A C24A C5A 8.5(11) . . . . ?
C19A C20A C21A C9A 145.3(7) . . . . ?
C19A C20A C21A C22A -1.9(8) . . . . ?
C21A C9A C10A C11A 9.8(11) . . . . ?
C21A C22A C23A C15A 148.8(7) . . . . ?
C21A C22A C23A C19A -2.1(9) . . . . ?
C21A C20A C19A C18A -148.9(7) . . . . ?
C21A C20A C19A C23A 0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.530(7)
2 0.470(7)

_twin_special_details            
;
Component 2 rotated by 179.9709° 
 around [1.00 -0.00 0.00] (reciprocal) or [1.00 -0.00 0.09] (direct)
;
####################################################################### 
# 
# 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_txq_02_156_115k
_database_code_depnum_ccdc_archive 'CCDC 1909112'
loop_
_audit_author_name
_audit_author_address
'Jun Xu'
;Tianjin university
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        02-156
_chemical_formula_moiety         'C38 H24 N2 O2 S'
_chemical_formula_sum            'C38 H24 N2 O2 S'
_chemical_formula_weight         572.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H24 N2 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.76820(10)
_cell_length_b                   24.6364(4)
_cell_length_c                   29.2589(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.119(2)
_cell_angle_gamma                90
_cell_volume                     5585.12(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20267
_cell_measurement_temperature    115.00(14)
_cell_measurement_theta_max      75.2550
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0148
0 0 1 0.0148
4 -5 -1 0.0327
-4 5 1 0.0327
1 0 -5 0.0212
-1 0 5 0.0212
0 5 -2 0.0392
0 -5 2 0.0392
-2 -3 5 0.0229
2 3 -5 0.0229
1 5 5 0.0255

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0002 -0.9998 0.0434 0.0007 -0.0300
-0.0000 -0.0002 0.9998 -0.0434 -0.0007 0.0300
3.9978 -5.0088 -0.9999 -0.4870 -0.0592 -0.6973
-3.9978 5.0088 0.9999 0.4870 0.0592 0.6973
0.9998 -0.0007 -4.9993 0.1044 -0.0822 -0.2897
-0.9998 0.0007 4.9993 -0.1044 0.0822 0.2897
0.0010 5.0025 -2.0000 0.1665 -0.2810 0.0485
-0.0010 -5.0025 2.0000 -0.1665 0.2810 -0.0485
-2.0001 -2.9988 4.9995 -0.0395 0.3371 0.3643
2.0001 2.9988 -4.9995 0.0395 -0.3371 -0.3643
1.0004 4.9993 4.9988 -0.2501 -0.3712 0.1188

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 120.00   0.50    3.00    --   46.62  57.00 -90.00  178
  2  ω     73.00 120.00   0.50    3.00    --   46.62 125.00   0.00   94
  3  ω     90.00 178.00   0.50   12.00    --  107.75  61.00  90.00  176
  4  ω     90.00 178.00   0.50   12.00    --  107.75  61.00 120.00  176
  5  ω     79.00 178.00   0.50   12.00    --  107.75  95.00 160.00  198
  6  ω     35.00 109.00   0.50   12.00    --  107.75 -95.00  51.00  148
  7  ω     35.00 109.00   0.50   12.00    --  107.75 -94.00  90.00  148
  8  ω     35.00 132.00   0.50   12.00    --  107.75 -77.00 120.00  194
  9  ω     35.00 132.00   0.50   12.00    --  107.75 -77.00 -60.00  194
 10  ω     33.00 122.00   0.50   12.00    --  107.75 -30.00  60.00  178
 11  ω     35.00 117.00   0.50   12.00    --  107.75-125.00  30.00  164
 12  ω    -25.00  79.00   0.50    3.00    --   46.62 -95.00  51.00  208
 13  ω    -27.00  62.00   0.50    3.00    --   46.62 -37.00 -60.00  178
 14  ω     23.00 120.00   0.50    3.00    --   46.62  77.00  60.00  194
 15  ω     23.00 120.00   0.50    3.00    --   46.62  77.00 150.00  194
 16  ω    -25.00  63.00   0.50    3.00    --   46.62 -57.00-180.00  176
 17  ω    -62.00  29.00   0.50    3.00    --  -46.62  19.00-150.00  182
 18  ω    -95.00 -20.00   0.50    3.00    --  -46.62 125.00 -90.00  150
 19  ω   -115.00 -25.00   0.50   12.00    -- -100.00  30.00-180.00  180
 20  ω   -117.00 -27.00   0.50   12.00    -- -100.00  61.00   0.00  180
 21  ω    -79.00  26.00   0.50    3.00    --  -46.62  95.00 160.00  210
 22  ω   -108.00 -27.00   0.50   12.00    -- -100.00  95.00 160.00  162
 23  ω   -117.00 -27.00   0.50   12.00    -- -100.00 125.00 150.00  180
 24  ω   -117.00 -27.00   0.50   12.00    -- -100.00  61.00  90.00  180
 25  ω   -124.00 -27.00   0.50   12.00    -- -100.00  77.00  30.00  194
 26  ω   -173.00 -85.00   0.50   12.00    -- -100.00 -95.00  51.00  176
 27  ω   -173.00 -78.00   0.50   12.00    -- -100.00 -73.00 -81.52  190
 28  ω   -172.00 -85.00   0.50   12.00    -- -100.00 -45.00   0.00  174
 29  ω   -172.00 -84.00   0.50   12.00    -- -100.00 -46.00 -33.47  176
 30  ω   -173.00 -84.00   0.50   12.00    -- -100.00 -51.00 -58.67  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1126910000
_diffrn_orient_matrix_UB_12      0.0159489000
_diffrn_orient_matrix_UB_13      -0.0434247000
_diffrn_orient_matrix_UB_21      -0.0856588000
_diffrn_orient_matrix_UB_22      -0.0564226000
_diffrn_orient_matrix_UB_23      -0.0006893000
_diffrn_orient_matrix_UB_31      -0.1397066000
_diffrn_orient_matrix_UB_32      0.0217139000
_diffrn_orient_matrix_UB_33      0.0300007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14028
_reflns_number_total             19718
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         19718
_refine_ls_number_restraints     2858
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.006
_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)+(0.1410P)²+8.6341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2724
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(4)
 0.06(4)
2. 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
3. Restrained distances
 C32A-C33A
 1.54 with sigma of 0.01
 C34A-C35A
 1.54 with sigma of 0.02
 C35A-C36A
 1.54 with sigma of 0.02
 C36A-C37A
 1.54 with sigma of 0.02
 C37A-C38A
 1.54 with sigma of 0.02
 C33A-C34A
 1.54 with sigma of 0.01
 C33B-C34B
 1.54 with sigma of 0.01
 C35B-C36B
 1.54 with sigma of 0.01
 C37B-C38B
 1.54 with sigma of 0.01
 C36B-C37B
 1.54 with sigma of 0.01
4. Rigid bond restraints
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C1B, C2B,
 C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B,
 C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B,
 C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B, C1C, C2C, C3C, C04A, C4C,
  C5C, C6C, C7C, C8C, C9C, C10C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C,
  C19C, C21C, C22C, C23C, C24C, C25C, C26C, C27C, C28C, C29C, C30C, C31C, C32C,
 C33C, C34C, C35C, C36C, C37C, C38C, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D,
 C9D, C10D, C11D, C12D, C13D, C14D, C15D, C16D, C17D, C18D, C19D, C20D, C21D,
 C22D, C23D, C24D, C25D, C26D, C27D, C28D, C29D, C30D, C31D, C32D, C33D, C34D,
 C35D, C36D, C37D, C38D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B
\\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim
C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim
C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim
C35B \\sim C36B \\sim C37B \\sim C38B \\sim C1C \\sim C2C \\sim C3C \\sim C04A
\\sim C4C \\sim C5C \\sim C6C \\sim C7C \\sim C8C \\sim C9C \\sim C10C \\sim
C11C \\sim C12C \\sim C13C \\sim C14C \\sim C15C \\sim C16C \\sim C17C \\sim
C18C \\sim C19C \\sim C21C \\sim C22C \\sim C23C \\sim C24C \\sim C25C \\sim
C26C \\sim C27C \\sim C28C \\sim C29C \\sim C30C \\sim C31C \\sim C32C \\sim
C33C \\sim C34C \\sim C35C \\sim C36C \\sim C37C \\sim C38C \\sim C1D \\sim C2D
\\sim C3D \\sim C4D \\sim C5D \\sim C6D \\sim C7D \\sim C8D \\sim C9D \\sim
C10D \\sim C11D \\sim C12D \\sim C13D \\sim C14D \\sim C15D \\sim C16D \\sim
C17D \\sim C18D \\sim C19D \\sim C20D \\sim C21D \\sim C22D \\sim C23D \\sim
C24D \\sim C25D \\sim C26D \\sim C27D \\sim C28D \\sim C29D \\sim C30D \\sim
C31D \\sim C32D \\sim C33D \\sim C34D \\sim C35D \\sim C36D \\sim C37D \\sim
C38D: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C1B, C2B,
 C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B,
 C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B,
 C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B, C1C, C2C, C3C, C04A, C4C,
  C5C, C6C, C7C, C8C, C9C, C10C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C,
  C19C, C21C, C22C, C23C, C24C, C25C, C26C, C27C, C28C, C29C, C30C, C31C, C32C,
 C33C, C34C, C35C, C36C, C37C, C38C, C1D, C2D, C3D, C4D, C5D, C6D, C7D, C8D,
 C9D, C10D, C11D, C12D, C13D, C14D, C15D, C16D, C17D, C18D, C19D, C20D, C21D,
 C22D, C23D, C24D, C25D, C26D, C27D, C28D, C29D, C30D, C31D, C32D, C33D, C34D,
 C35D, C36D, C37D, C38D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed X: S1D(0.52248)
 Fixed Y: S1D(0.24054)
 Fixed Z: S1D(1.062)
8.a Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,
 H36B), C37A(H37A,H37B), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D),
 C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C32C(H32E,H32F), C33C(H33E,
 H33F), C34C(H34E,H34F), C35C(H35E,H35F), C36C(H36E,H36F), C37C(H37E,H37F),
 C32D(H32G,H32H), C33D(H33G,H33H), C34D(H34G,H34H), C35D(H35G,H35H), C36D(H36G,
 H36H), C37D(H37G,H37H)
8.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C4A(H4A), C6A(H6A), C9A(H9A), C10A(H10A), C20A(H20A), C21A(H21A),
 C22A(H22A), C27A(H27A), C1B(H1B), C4B(H4B), C6B(H6B), C9B(H9B), C10B(H10B),
 C20B(H20B), C21B(H21B), C22B(H22B), C27B(H27B), C1C(H1C), C04A(H04A), C4C(H4C),
  C6C(H6C), C9C(H9C), C10C(H10C), C21C(H21C), C22C(H22C), C27C(H27C), C1D(H1D),
 C4D(H4D), C6D(H6D), C9D(H9D), C10D(H10D), C20D(H20D), C21D(H21D), C22D(H22D),
 C27D(H27D)
8.c Idealised Me refined with riding coordinates:
 C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F)
8.d Idealised Me refined as rotating group:
 C38C(H38G,H38H,H38I), C38D(H38J,H38K,H38L)
;
_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
S1A S 0.2329(4) 0.37891(15) 1.21550(10) 0.0537(7) Uani 1 1 d . . . . .
O1A O 0.2298(10) 0.3555(3) 0.9433(3) 0.058(2) Uani 1 1 d . . . . .
O2A O 0.1635(11) 0.5248(4) 0.8825(3) 0.059(2) Uani 1 1 d . . . . .
N1A N 0.0974(11) 0.7140(3) 1.0983(4) 0.050(2) Uani 1 1 d . . . . .
N2A N 0.1803(12) 0.4336(4) 0.9026(3) 0.050(2) Uani 1 1 d . . . . .
C1A C -0.0036(14) 0.7470(4) 1.0733(5) 0.051(2) Uani 1 1 d . U . . .
H1A H -0.066229 0.772173 1.088927 0.061 Uiso 1 1 calc R . . . .
C2A C 0.1831(11) 0.6791(4) 1.0722(4) 0.0384(19) Uani 1 1 d . U . . .
C3A C 0.3077(11) 0.6365(4) 1.0918(4) 0.0382(18) Uani 1 1 d . U . . .
C4A C 0.3254(11) 0.6078(4) 1.1329(4) 0.0379(19) Uani 1 1 d . U . . .
H4A H 0.280058 0.622319 1.158742 0.045 Uiso 1 1 calc R . . . .
C5A C 0.4131(11) 0.5555(4) 1.1363(4) 0.0363(18) Uani 1 1 d . U . . .
C6A C 0.3755(11) 0.5119(4) 1.1678(4) 0.0354(18) Uani 1 1 d . U . . .
H6A H 0.335566 0.520145 1.196141 0.043 Uiso 1 1 calc R . . . .
C7A C 0.3987(12) 0.4587(4) 1.1558(4) 0.0369(18) Uani 1 1 d . U . . .
C8A C 0.3299(12) 0.4059(4) 1.1693(4) 0.0393(19) Uani 1 1 d . U . . .
C9A C 0.1881(15) 0.3195(4) 1.1878(4) 0.049(2) Uani 1 1 d . U . . .
H9A H 0.132864 0.290460 1.200768 0.058 Uiso 1 1 calc R . . . .
C10A C 0.2424(14) 0.3188(4) 1.1439(4) 0.046(2) Uani 1 1 d . U . . .
H10A H 0.226924 0.289621 1.123906 0.055 Uiso 1 1 calc R . . . .
C11A C 0.3240(12) 0.3678(4) 1.1331(4) 0.0378(18) Uani 1 1 d . U . . .
C12A C 0.3934(12) 0.3941(4) 1.0932(4) 0.0375(18) Uani 1 1 d . U . . .
C13A C 0.4540(11) 0.4455(4) 1.1118(4) 0.0378(18) Uani 1 1 d . U . . .
C14A C 0.5149(11) 0.4849(4) 1.0841(4) 0.0367(18) Uani 1 1 d . U . . .
C15A C 0.4950(11) 0.5397(4) 1.0969(4) 0.0389(18) Uani 1 1 d . U . . .
C16A C 0.4741(11) 0.5683(4) 1.0556(4) 0.0381(18) Uani 1 1 d . U . . .
C17A C 0.3772(12) 0.6153(4) 1.0523(4) 0.0372(18) Uani 1 1 d . U . . .
C18A C 0.2822(11) 0.6303(4) 1.0108(4) 0.0370(18) Uani 1 1 d . U . . .
C19A C 0.1696(11) 0.6749(4) 1.0251(4) 0.0366(18) Uani 1 1 d . U . . .
C20A C 0.0578(11) 0.7103(4) 1.0012(4) 0.043(2) Uani 1 1 d . U . . .
H20A H 0.039502 0.708939 0.969503 0.051 Uiso 1 1 calc R . . . .
C21A C -0.0253(12) 0.7478(4) 1.0272(5) 0.047(2) Uani 1 1 d . U . . .
H21A H -0.096826 0.773807 1.012720 0.056 Uiso 1 1 calc R . . . .
C22A C 0.2783(11) 0.5965(4) 0.9736(4) 0.0382(19) Uani 1 1 d . U . . .
H22A H 0.223023 0.607497 0.945901 0.046 Uiso 1 1 calc R . . . .
C23A C 0.3621(12) 0.5423(4) 0.9774(4) 0.0385(18) Uani 1 1 d . U . . .
C24A C 0.4642(11) 0.5332(4) 1.0178(4) 0.0371(18) Uani 1 1 d . U . . .
C25A C 0.4908(11) 0.4788(4) 1.0364(4) 0.0373(18) Uani 1 1 d . U . . .
C26A C 0.4162(12) 0.4328(4) 1.0165(4) 0.0386(18) Uani 1 1 d . U . . .
C27A C 0.3761(11) 0.3871(4) 1.0469(4) 0.0371(18) Uani 1 1 d . U . . .
H27A H 0.339568 0.353895 1.034551 0.045 Uiso 1 1 calc R . . . .
C28A C 0.3391(12) 0.4422(4) 0.9714(4) 0.0398(18) Uani 1 1 d . U . . .
C29A C 0.3151(13) 0.4953(4) 0.9536(4) 0.0422(19) Uani 1 1 d . U . . .
C30A C 0.2172(14) 0.4900(5) 0.9088(4) 0.044(2) Uani 1 1 d . U . . .
C31A C 0.2524(14) 0.4046(5) 0.9387(4) 0.046(2) Uani 1 1 d . U . . .
C32A C 0.080(2) 0.4109(9) 0.8623(5) 0.100(5) Uani 1 1 d D U . . .
H32A H -0.001018 0.437835 0.849561 0.120 Uiso 1 1 calc R . . . .
H32B H 0.014668 0.379596 0.871380 0.120 Uiso 1 1 calc R . . . .
C33A C 0.203(3) 0.3939(10) 0.8258(6) 0.124(5) Uani 1 1 d D U . . .
H33A H 0.262079 0.425978 0.815615 0.149 Uiso 1 1 calc R . . . .
H33B H 0.135705 0.379077 0.799562 0.149 Uiso 1 1 calc R . . . .
C34A C 0.342(3) 0.3509(12) 0.8433(8) 0.158(6) Uani 1 1 d D U . . .
H34A H 0.406602 0.366344 0.869744 0.190 Uiso 1 1 calc R . . . .
H34B H 0.280377 0.319665 0.854055 0.190 Uiso 1 1 calc R . . . .
C35A C 0.472(4) 0.3300(12) 0.8110(9) 0.171(7) Uani 1 1 d D U . . .
H35A H 0.551409 0.358654 0.803668 0.205 Uiso 1 1 calc R . . . .
H35B H 0.413733 0.316850 0.782690 0.205 Uiso 1 1 calc R . . . .
C36A C 0.568(4) 0.2840(13) 0.8366(9) 0.176(7) Uani 1 1 d D U . . .
H36A H 0.488357 0.256207 0.845371 0.211 Uiso 1 1 calc R . . . .
H36B H 0.632219 0.297462 0.863967 0.211 Uiso 1 1 calc R . . . .
C37A C 0.692(4) 0.2613(13) 0.8022(10) 0.178(8) Uani 1 1 d D U . . .
H37A H 0.735330 0.227155 0.814898 0.213 Uiso 1 1 calc R . . . .
H37B H 0.620460 0.252215 0.774667 0.213 Uiso 1 1 calc R . . . .
C38A C 0.845(4) 0.2909(15) 0.7866(12) 0.207(12) Uani 1 1 d D U . . .
H38A H 0.846686 0.287634 0.753953 0.310 Uiso 1 1 calc R . . . .
H38B H 0.948264 0.275662 0.801117 0.310 Uiso 1 1 calc R . . . .
H38C H 0.836995 0.328564 0.794712 0.310 Uiso 1 1 calc R . . . .
S1B S 0.7546(4) 0.38313(14) 0.28823(10) 0.0498(7) Uani 1 1 d . . . . .
O1B O 0.7651(11) 0.3740(4) 0.5644(3) 0.060(2) Uani 1 1 d . . . . .
O2B O 0.8631(13) 0.5478(4) 0.6149(3) 0.064(2) Uani 1 1 d . . . . .
N1B N 0.8939(12) 0.7246(4) 0.3911(4) 0.052(2) Uani 1 1 d . . . . .
N2B N 0.8313(13) 0.4554(4) 0.6018(3) 0.052(2) Uani 1 1 d . . . . .
C1B C 0.9982(16) 0.7599(4) 0.4154(5) 0.058(3) Uani 1 1 d . U . . .
H1B H 1.053834 0.785671 0.398439 0.069 Uiso 1 1 calc R . . . .
C2B C 0.8087(14) 0.6898(4) 0.4177(4) 0.044(2) Uani 1 1 d . U . . .
C3B C 0.6923(13) 0.6462(4) 0.4017(4) 0.0395(19) Uani 1 1 d . U . . .
C4B C 0.6720(13) 0.6153(4) 0.3615(4) 0.041(2) Uani 1 1 d . U . . .
H4B H 0.713822 0.628156 0.334514 0.049 Uiso 1 1 calc R . . . .
C5B C 0.5840(13) 0.5622(4) 0.3620(4) 0.0392(19) Uani 1 1 d . U . . .
C6B C 0.6188(14) 0.5173(4) 0.3317(4) 0.042(2) Uani 1 1 d . U . . .
H6B H 0.657364 0.523972 0.302888 0.050 Uiso 1 1 calc R . . . .
C7B C 0.5940(13) 0.4645(4) 0.3462(4) 0.0394(19) Uani 1 1 d . U . . .
C8B C 0.6654(13) 0.4110(4) 0.3338(4) 0.042(2) Uani 1 1 d . U . . .
C9B C 0.8014(15) 0.3246(4) 0.3188(4) 0.050(3) Uani 1 1 d . U . . .
H9B H 0.854831 0.294684 0.306597 0.060 Uiso 1 1 calc R . . . .
C10B C 0.7531(14) 0.3263(4) 0.3623(4) 0.046(2) Uani 1 1 d . U . . .
H10B H 0.773225 0.298609 0.383584 0.055 Uiso 1 1 calc R . . . .
C11B C 0.6668(13) 0.3763(4) 0.3713(4) 0.0424(19) Uani 1 1 d . U . . .
C12B C 0.6031(12) 0.4052(4) 0.4118(4) 0.0373(18) Uani 1 1 d . U . . .
C13B C 0.5369(13) 0.4550(4) 0.3909(4) 0.0389(18) Uani 1 1 d . U . . .
C14B C 0.4813(13) 0.4953(4) 0.4175(4) 0.0396(19) Uani 1 1 d . U . . .
C15B C 0.5029(12) 0.5503(4) 0.4024(4) 0.0380(18) Uani 1 1 d . U . . .
C16B C 0.5253(12) 0.5804(4) 0.4422(4) 0.0392(18) Uani 1 1 d . U . . .
C17B C 0.6255(12) 0.6273(4) 0.4425(4) 0.0409(18) Uani 1 1 d . U . . .
C18B C 0.7238(13) 0.6449(4) 0.4834(4) 0.0412(19) Uani 1 1 d . U . . .
C19B C 0.8285(14) 0.6898(4) 0.4665(4) 0.046(2) Uani 1 1 d . U . . .
C20B C 0.9426(14) 0.7256(4) 0.4894(5) 0.051(2) Uani 1 1 d . U . . .
H20B H 0.961111 0.725896 0.521173 0.061 Uiso 1 1 calc R . . . .
C21B C 1.0300(16) 0.7620(4) 0.4605(5) 0.056(3) Uani 1 1 d . U . . .
H21B H 1.108747 0.787023 0.473483 0.067 Uiso 1 1 calc R . . . .
C22B C 0.7327(14) 0.6124(4) 0.5218(4) 0.044(2) Uani 1 1 d . U . . .
H22B H 0.794395 0.623861 0.548515 0.053 Uiso 1 1 calc R . . . .
C23B C 0.6453(13) 0.5601(4) 0.5205(4) 0.0419(19) Uani 1 1 d . U . . .
C24B C 0.5375(12) 0.5472(4) 0.4813(4) 0.0372(18) Uani 1 1 d . U . . .
C25B C 0.5089(12) 0.4934(4) 0.4653(4) 0.0383(18) Uani 1 1 d . U . . .
C26B C 0.5898(13) 0.4470(4) 0.4872(4) 0.0396(19) Uani 1 1 d . U . . .
C27B C 0.6269(12) 0.4012(4) 0.4577(4) 0.0376(19) Uani 1 1 d . U . . .
H27B H 0.667416 0.368797 0.470871 0.045 Uiso 1 1 calc R . . . .
C28B C 0.6652(14) 0.4601(5) 0.5308(4) 0.045(2) Uani 1 1 d . U . . .
C29B C 0.6948(14) 0.5133(5) 0.5472(4) 0.045(2) Uani 1 1 d . U . . .
C30B C 0.8035(15) 0.5112(5) 0.5916(4) 0.048(2) Uani 1 1 d . U . . .
C31B C 0.7577(13) 0.4224(5) 0.5653(4) 0.045(2) Uani 1 1 d . U . . .
C32B C 0.934(2) 0.4344(8) 0.6395(5) 0.083(4) Uani 1 1 d . U . . .
H32C H 1.016495 0.461820 0.650255 0.100 Uiso 1 1 calc R . . . .
H32D H 0.998040 0.403437 0.629287 0.100 Uiso 1 1 calc R . . . .
C33B C 0.831(3) 0.4169(8) 0.6792(6) 0.104(4) Uani 1 1 d D U . . .
H33C H 0.909859 0.403751 0.703867 0.125 Uiso 1 1 calc R . . . .
H33D H 0.755886 0.386953 0.669226 0.125 Uiso 1 1 calc R . . . .
C34B C 0.718(3) 0.4634(9) 0.6978(6) 0.111(5) Uani 1 1 d D U . . .
H34C H 0.786109 0.496529 0.699303 0.133 Uiso 1 1 calc R . . . .
H34D H 0.619810 0.469440 0.676105 0.133 Uiso 1 1 calc R . . . .
C35B C 0.656(3) 0.4534(10) 0.7424(6) 0.122(5) Uani 1 1 d D U . . .
H35C H 0.755234 0.449355 0.764303 0.147 Uiso 1 1 calc R . . . .
H35D H 0.594592 0.419113 0.741259 0.147 Uiso 1 1 calc R . . . .
C36B C 0.540(3) 0.4964(10) 0.7597(6) 0.128(5) Uani 1 1 d D U . . .
H36C H 0.580654 0.532108 0.751665 0.153 Uiso 1 1 calc R . . . .
H36D H 0.540291 0.494340 0.792865 0.153 Uiso 1 1 calc R . . . .
C37B C 0.354(2) 0.4877(10) 0.7381(6) 0.126(6) Uani 1 1 d D U . . .
H37C H 0.325433 0.449552 0.740832 0.152 Uiso 1 1 calc R . . . .
H37D H 0.352996 0.495923 0.705664 0.152 Uiso 1 1 calc R . . . .
C38B C 0.208(3) 0.5215(11) 0.7585(8) 0.157(9) Uani 1 1 d D U . . .
H38D H 0.136652 0.537755 0.734116 0.235 Uiso 1 1 calc R . . . .
H38E H 0.258581 0.549428 0.778054 0.235 Uiso 1 1 calc R . . . .
H38F H 0.138963 0.498108 0.776065 0.235 Uiso 1 1 calc R . . . .
S1C S 0.4835(4) 0.24887(12) 0.44102(10) 0.0433(7) Uani 1 1 d . . . . .
O1C O 0.3523(10) 0.4905(3) 0.6162(2) 0.0431(17) Uani 1 1 d . . . . .
O2C O 0.2302(9) 0.6449(3) 0.5347(3) 0.0433(17) Uani 1 1 d . . . . .
N1C N 0.2247(13) 0.5543(5) 0.2769(3) 0.052(2) Uani 1 1 d . . . . .
N2C N 0.3096(10) 0.5757(3) 0.5851(3) 0.0337(18) Uani 1 1 d . . . . .
C1C C 0.2761(18) 0.6052(5) 0.2667(4) 0.058(3) Uani 1 1 d . U . . .
H1C H 0.323044 0.609675 0.238570 0.069 Uiso 1 1 calc R . . . .
C2C C 0.1587(13) 0.5516(5) 0.3179(3) 0.041(2) Uani 1 1 d . U . . .
C3C C 0.0991(13) 0.5009(4) 0.3399(3) 0.0395(19) Uani 1 1 d . U . . .
C04A C 0.2664(17) 0.6495(5) 0.2926(4) 0.054(3) Uani 1 1 d . U . . .
H04A H 0.303036 0.682759 0.281849 0.064 Uiso 1 1 calc R . . . .
C4C C 0.1400(13) 0.4458(4) 0.3354(3) 0.040(2) Uani 1 1 d . U . . .
H4C H 0.187695 0.433142 0.309142 0.047 Uiso 1 1 calc R . . . .
C5C C 0.1064(13) 0.4081(4) 0.3728(3) 0.0371(18) Uani 1 1 d . U . . .
C6C C 0.2068(13) 0.3582(4) 0.3827(3) 0.0377(19) Uani 1 1 d . U . . .
H6C H 0.258046 0.340435 0.359193 0.045 Uiso 1 1 calc R . . . .
C7C C 0.2253(13) 0.3377(4) 0.4269(4) 0.0375(18) Uani 1 1 d . U . . .
C8C C 0.3456(12) 0.3004(4) 0.4528(4) 0.0355(18) Uani 1 1 d . U . . .
C9C C 0.5580(13) 0.2450(4) 0.4976(4) 0.039(2) Uani 1 1 d . U . . .
H9C H 0.640922 0.219931 0.508270 0.047 Uiso 1 1 calc R . . . .
C10C C 0.4868(13) 0.2813(4) 0.5254(4) 0.039(2) Uani 1 1 d . U . . .
H10C H 0.515822 0.285267 0.556580 0.047 Uiso 1 1 calc R . . . .
C11C C 0.3582(13) 0.3128(4) 0.4989(4) 0.0368(18) Uani 1 1 d . U . . .
C12C C 0.2424(13) 0.3596(4) 0.5067(3) 0.0352(18) Uani 1 1 d . U . . .
C13C C 0.1545(13) 0.3664(4) 0.4633(3) 0.0339(17) Uani 1 1 d . U . . .
C14C C 0.0427(13) 0.4075(4) 0.4536(3) 0.0378(18) Uani 1 1 d . U . . .
C15C C 0.0199(12) 0.4291(4) 0.4084(3) 0.0360(17) Uani 1 1 d . U . . .
C16C C -0.0183(12) 0.4845(4) 0.4134(3) 0.0357(17) Uani 1 1 d . U . . .
C17C C 0.0337(12) 0.5194(4) 0.3802(3) 0.0369(18) Uani 1 1 d . U . . .
C18C C 0.0794(12) 0.5753(4) 0.3916(3) 0.0363(18) Uani 1 1 d . U . . .
C19C C 0.1490(13) 0.5963(4) 0.3490(3) 0.0395(19) Uani 1 1 d . U . . .
C21C C 0.2010(15) 0.6461(5) 0.3362(4) 0.048(2) Uani 1 1 d . U . . .
H21C H 0.193907 0.676317 0.355043 0.058 Uiso 1 1 calc R . . . .
C22C C 0.0984(12) 0.5919(4) 0.4366(3) 0.0345(18) Uani 1 1 d . U . . .
H22C H 0.127787 0.627625 0.443835 0.041 Uiso 1 1 calc R . . . .
C23C C 0.0707(12) 0.5513(4) 0.4739(3) 0.0337(17) Uani 1 1 d . U . . .
C24C C 0.0035(12) 0.5008(4) 0.4597(3) 0.0334(17) Uani 1 1 d . U . . .
C25C C 0.0400(13) 0.4524(4) 0.4858(3) 0.0348(18) Uani 1 1 d . U . . .
C26C C 0.1460(13) 0.4509(4) 0.5263(3) 0.0359(18) Uani 1 1 d . U . . .
C27C C 0.2457(13) 0.4005(4) 0.5388(3) 0.0347(19) Uani 1 1 d . U . . .
H27C H 0.307132 0.396833 0.567131 0.042 Uiso 1 1 calc R . . . .
C28C C 0.1865(13) 0.5038(4) 0.5446(3) 0.0347(18) Uani 1 1 d . U . . .
C29C C 0.1448(13) 0.5523(4) 0.5185(3) 0.0352(18) Uani 1 1 d . U . . .
C30C C 0.2259(13) 0.5971(4) 0.5445(3) 0.036(2) Uani 1 1 d . U . . .
C31C C 0.2886(14) 0.5188(4) 0.5859(3) 0.037(2) Uani 1 1 d . U . . .
C32C C 0.3979(14) 0.6071(4) 0.6216(4) 0.044(2) Uani 1 1 d . U . . .
H32E H 0.439421 0.640843 0.609335 0.052 Uiso 1 1 calc R . . . .
H32F H 0.496683 0.586897 0.634719 0.052 Uiso 1 1 calc R . . . .
C33C C 0.2730(15) 0.6195(5) 0.6594(3) 0.045(2) Uani 1 1 d . U . . .
H33E H 0.337353 0.637259 0.684760 0.054 Uiso 1 1 calc R . . . .
H33F H 0.230051 0.585375 0.670631 0.054 Uiso 1 1 calc R . . . .
C34C C 0.1149(15) 0.6561(5) 0.6433(4) 0.044(2) Uani 1 1 d . U . . .
H34E H 0.156660 0.691450 0.634571 0.053 Uiso 1 1 calc R . . . .
H34F H 0.055069 0.639917 0.616404 0.053 Uiso 1 1 calc R . . . .
C35C C -0.0095(16) 0.6633(5) 0.6794(4) 0.050(2) Uani 1 1 d . U . . .
H35E H 0.051032 0.679021 0.706345 0.060 Uiso 1 1 calc R . . . .
H35F H -0.051523 0.627857 0.687893 0.060 Uiso 1 1 calc R . . . .
C36C C -0.1610(17) 0.6986(5) 0.6649(4) 0.055(3) Uani 1 1 d . U . . .
H36E H -0.219898 0.683338 0.637468 0.066 Uiso 1 1 calc R . . . .
H36F H -0.119233 0.734286 0.657148 0.066 Uiso 1 1 calc R . . . .
C37C C -0.293(2) 0.7048(7) 0.7024(5) 0.071(3) Uani 1 1 d . U . . .
H37E H -0.338241 0.669148 0.709088 0.085 Uiso 1 1 calc R . . . .
H37F H -0.232761 0.718343 0.730172 0.085 Uiso 1 1 calc R . . . .
C38C C -0.4396(19) 0.7410(6) 0.6900(5) 0.068(3) Uani 1 1 d . U . . .
H38G H -0.419484 0.759949 0.662225 0.103 Uiso 1 1 calc GR . . . .
H38H H -0.451384 0.766774 0.714213 0.103 Uiso 1 1 calc GR . . . .
H38I H -0.543518 0.719993 0.685551 0.103 Uiso 1 1 calc GR . . . .
S1D S 0.522480 0.240540 1.062000 0.0387(6) Uani 1 1 d . . . . .
O1D O 0.6590(10) 0.4761(3) 0.8798(3) 0.0456(17) Uani 1 1 d . . . . .
O2D O 0.7576(9) 0.6335(3) 0.9595(2) 0.0385(16) Uani 1 1 d . . . . .
N1D N 0.7691(11) 0.5533(4) 1.2184(3) 0.043(2) Uani 1 1 d . . . . .
N2D N 0.6911(11) 0.5631(3) 0.9100(3) 0.0359(18) Uani 1 1 d . . . . .
C1D C 0.7147(16) 0.6026(5) 1.2297(4) 0.052(3) Uani 1 1 d . U . . .
H1D H 0.667753 0.607278 1.257834 0.062 Uiso 1 1 calc R . . . .
C2D C 0.8336(12) 0.5472(4) 1.1788(3) 0.0365(18) Uani 1 1 d . U . . .
C3D C 0.8965(11) 0.4965(4) 1.1576(3) 0.0333(17) Uani 1 1 d . U . . .
C4D C 0.8644(11) 0.4411(4) 1.1625(3) 0.0330(18) Uani 1 1 d . U . . .
H4D H 0.823811 0.428453 1.189741 0.040 Uiso 1 1 calc R . . . .
C5D C 0.8926(11) 0.4035(4) 1.1269(3) 0.0324(17) Uani 1 1 d . U . . .
C6D C 0.7975(11) 0.3524(4) 1.1177(4) 0.0357(18) Uani 1 1 d . U . . .
H6D H 0.748103 0.334934 1.141743 0.043 Uiso 1 1 calc R . . . .
C7D C 0.7799(11) 0.3300(4) 1.0747(3) 0.0322(17) Uani 1 1 d . U . . .
C8D C 0.6564(12) 0.2920(3) 1.0496(4) 0.0337(18) Uani 1 1 d . U . . .
C9D C 0.4505(12) 0.2339(4) 1.0055(4) 0.040(2) Uani 1 1 d . U . . .
H9D H 0.369041 0.208315 0.994882 0.047 Uiso 1 1 calc R . . . .
C10D C 0.5252(11) 0.2701(4) 0.9777(4) 0.0354(19) Uani 1 1 d . U . . .
H10D H 0.501026 0.272285 0.946155 0.043 Uiso 1 1 calc R . . . .
C11D C 0.6419(11) 0.3031(3) 1.0026(3) 0.0315(17) Uani 1 1 d . U . . .
C12D C 0.7576(11) 0.3497(4) 0.9936(3) 0.0311(17) Uani 1 1 d . U . . .
C13D C 0.8533(10) 0.3579(3) 1.0379(3) 0.0297(16) Uani 1 1 d . U . . .
C14D C 0.9596(10) 0.4017(3) 1.0452(3) 0.0281(15) Uani 1 1 d . U . . .
C15D C 0.9850(10) 0.4233(4) 1.0902(3) 0.0311(16) Uani 1 1 d . U . . .
C16D C 1.0142(10) 0.4790(4) 1.0846(3) 0.0316(16) Uani 1 1 d . U . . .
C17D C 0.9647(11) 0.5141(4) 1.1159(3) 0.0336(17) Uani 1 1 d . U . . .
C18D C 0.9157(11) 0.5692(4) 1.1038(4) 0.0353(17) Uani 1 1 d . U . . .
C19D C 0.8524(12) 0.5905(4) 1.1458(4) 0.0373(18) Uani 1 1 d . U . . .
C20D C 0.7906(14) 0.6428(4) 1.1578(4) 0.045(2) Uani 1 1 d . U . . .
H20D H 0.793693 0.672077 1.137847 0.054 Uiso 1 1 calc R . . . .
C21D C 0.7261(16) 0.6481(5) 1.2003(4) 0.052(2) Uani 1 1 d . U . . .
H21D H 0.689714 0.681990 1.209852 0.063 Uiso 1 1 calc R . . . .
C22D C 0.8972(10) 0.5822(4) 1.0592(3) 0.0314(17) Uani 1 1 d . U . . .
H22D H 0.865027 0.617495 1.051115 0.038 Uiso 1 1 calc R . . . .
C23D C 0.9253(11) 0.5435(4) 1.0232(3) 0.0303(16) Uani 1 1 d . U . . .
C24D C 0.9972(10) 0.4921(4) 1.0372(3) 0.0308(16) Uani 1 1 d . U . . .
C25D C 0.9578(11) 0.4439(4) 1.0127(3) 0.0300(16) Uani 1 1 d . U . . .
C26D C 0.8546(11) 0.4402(4) 0.9713(3) 0.0302(16) Uani 1 1 d . U . . .
C27D C 0.7623(12) 0.3898(4) 0.9612(3) 0.0326(18) Uani 1 1 d . U . . .
H27D H 0.705738 0.384682 0.932434 0.039 Uiso 1 1 calc R . . . .
C28D C 0.8201(11) 0.4927(4) 0.9536(3) 0.0306(17) Uani 1 1 d . U . . .
C29D C 0.8510(12) 0.5404(3) 0.9774(3) 0.0313(17) Uani 1 1 d . U . . .
C30D C 0.7603(11) 0.5855(4) 0.9493(3) 0.033(2) Uani 1 1 d . U . . .
C31D C 0.7150(12) 0.5069(4) 0.9090(3) 0.0319(19) Uani 1 1 d . U . . .
C32D C 0.6072(14) 0.5937(5) 0.8721(4) 0.044(2) Uani 1 1 d . U . . .
H32G H 0.560737 0.627133 0.883664 0.053 Uiso 1 1 calc R . . . .
H32H H 0.511720 0.572675 0.858156 0.053 Uiso 1 1 calc R . . . .
C33D C 0.7333(15) 0.6074(5) 0.8354(4) 0.050(2) Uani 1 1 d . U . . .
H33G H 0.781962 0.573990 0.824320 0.060 Uiso 1 1 calc R . . . .
H33H H 0.670643 0.625041 0.809641 0.060 Uiso 1 1 calc R . . . .
C34D C 0.8782(16) 0.6441(5) 0.8540(4) 0.055(3) Uani 1 1 d . U . . .
H34G H 0.939066 0.626851 0.880190 0.066 Uiso 1 1 calc R . . . .
H34H H 0.829811 0.677884 0.864255 0.066 Uiso 1 1 calc R . . . .
C35D C 1.0047(16) 0.6562(5) 0.8180(4) 0.056(3) Uani 1 1 d . U . . .
H35G H 1.044331 0.621992 0.806206 0.067 Uiso 1 1 calc R . . . .
H35H H 0.943288 0.675215 0.792819 0.067 Uiso 1 1 calc R . . . .
C36D C 1.1605(17) 0.6894(6) 0.8340(5) 0.066(3) Uani 1 1 d . U . . .
H36G H 1.121123 0.723395 0.846380 0.079 Uiso 1 1 calc R . . . .
H36H H 1.223482 0.670103 0.858810 0.079 Uiso 1 1 calc R . . . .
C37D C 1.283(2) 0.7020(7) 0.7981(6) 0.083(4) Uani 1 1 d . U . . .
H37G H 1.321757 0.667782 0.786119 0.100 Uiso 1 1 calc R . . . .
H37H H 1.217642 0.720407 0.773109 0.100 Uiso 1 1 calc R . . . .
C38D C 1.431(2) 0.7339(8) 0.8107(5) 0.087(5) Uani 1 1 d . U . . .
H38J H 1.490581 0.742064 0.783972 0.131 Uiso 1 1 calc GR . . . .
H38K H 1.506037 0.714126 0.832232 0.131 Uiso 1 1 calc GR . . . .
H38L H 1.395972 0.767110 0.824575 0.131 Uiso 1 1 calc GR . . . .


_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
S1A C8A 1.726(11) . ?
S1A C9A 1.697(12) . ?
O1A C31A 1.230(13) . ?
O2A C30A 1.207(14) . ?
N1A C1A 1.315(15) . ?
N1A C2A 1.356(14) . ?
N2A C30A 1.429(14) . ?
N2A C31A 1.363(15) . ?
N2A C32A 1.476(19) . ?
C1A H1A 0.9300 . ?
C1A C21A 1.346(17) . ?
C2A C3A 1.512(13) . ?
C2A C19A 1.378(16) . ?
C3A C4A 1.392(15) . ?
C3A C17A 1.411(15) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.456(12) . ?
C5A C6A 1.458(14) . ?
C5A C15A 1.411(15) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.371(13) . ?
C7A C8A 1.472(13) . ?
C7A C13A 1.423(16) . ?
C8A C11A 1.414(15) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.379(17) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.409(14) . ?
C11A C12A 1.471(15) . ?
C12A C13A 1.445(14) . ?
C12A C27A 1.362(15) . ?
C13A C14A 1.371(14) . ?
C14A C15A 1.412(14) . ?
C14A C25A 1.403(15) . ?
C15A C16A 1.399(15) . ?
C16A C17A 1.381(13) . ?
C16A C24A 1.402(15) . ?
C17A C18A 1.425(15) . ?
C18A C19A 1.485(14) . ?
C18A C22A 1.367(15) . ?
C19A C20A 1.383(13) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.386(16) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.486(14) . ?
C23A C24A 1.391(16) . ?
C23A C29A 1.389(15) . ?
C24A C25A 1.455(14) . ?
C25A C26A 1.383(14) . ?
C26A C27A 1.484(14) . ?
C26A C28A 1.427(16) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.417(15) . ?
C28A C31A 1.461(16) . ?
C29A C30A 1.471(17) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.542(13) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.571(14) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34A C35A 1.52(2) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A C36A 1.53(2) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A C37A 1.55(2) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.49(2) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
S1B C8B 1.691(11) . ?
S1B C9B 1.722(12) . ?
O1B C31B 1.196(14) . ?
O2B C30B 1.204(15) . ?
N1B C1B 1.354(16) . ?
N1B C2B 1.360(15) . ?
N2B C30B 1.419(16) . ?
N2B C31B 1.428(15) . ?
N2B C32B 1.411(17) . ?
C1B H1B 0.9300 . ?
C1B C21B 1.328(18) . ?
C2B C3B 1.460(15) . ?
C2B C19B 1.423(16) . ?
C3B C4B 1.401(15) . ?
C3B C17B 1.417(15) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.476(14) . ?
C5B C6B 1.453(14) . ?
C5B C15B 1.410(15) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.387(14) . ?
C7B C8B 1.485(14) . ?
C7B C13B 1.429(15) . ?
C8B C11B 1.390(15) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.352(16) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.437(15) . ?
C11B C12B 1.496(15) . ?
C12B C13B 1.448(14) . ?
C12B C27B 1.349(14) . ?
C13B C14B 1.353(14) . ?
C14B C15B 1.439(13) . ?
C14B C25B 1.400(15) . ?
C15B C16B 1.382(15) . ?
C16B C17B 1.393(15) . ?
C16B C24B 1.404(15) . ?
C17B C18B 1.439(15) . ?
C18B C19B 1.479(16) . ?
C18B C22B 1.377(16) . ?
C19B C20B 1.389(16) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.436(17) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.455(15) . ?
C23B C24B 1.406(15) . ?
C23B C29B 1.429(16) . ?
C24B C25B 1.419(13) . ?
C25B C26B 1.433(14) . ?
C26B C27B 1.463(14) . ?
C26B C28B 1.402(16) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.408(16) . ?
C28B C31B 1.515(16) . ?
C29B C30B 1.500(16) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C32B C33B 1.52(2) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C34B 1.563(13) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C34B C35B 1.44(2) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C35B C36B 1.508(14) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C36B C37B 1.549(14) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C37B C38B 1.559(13) . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
S1C C8C 1.712(10) . ?
S1C C9C 1.716(11) . ?
O1C C31C 1.208(12) . ?
O2C C30C 1.211(12) . ?
N1C C1C 1.354(16) . ?
N1C C2C 1.338(13) . ?
N2C C30C 1.415(13) . ?
N2C C31C 1.410(12) . ?
N2C C32C 1.452(13) . ?
C1C H1C 0.9300 . ?
C1C C04A 1.335(17) . ?
C2C C3C 1.493(15) . ?
C2C C19C 1.435(15) . ?
C3C C4C 1.404(15) . ?
C3C C17C 1.394(14) . ?
C04A H04A 0.9300 . ?
C04A C21C 1.409(16) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.472(14) . ?
C5C C6C 1.473(14) . ?
C5C C15C 1.378(14) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.385(15) . ?
C7C C8C 1.481(14) . ?
C7C C13C 1.423(14) . ?
C8C C11C 1.378(14) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.353(14) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.447(15) . ?
C11C C12C 1.489(13) . ?
C12C C13C 1.406(14) . ?
C12C C27C 1.377(14) . ?
C13C C14C 1.350(14) . ?
C14C C15C 1.425(14) . ?
C14C C25C 1.456(14) . ?
C15C C16C 1.406(14) . ?
C16C C17C 1.381(14) . ?
C16C C24C 1.411(14) . ?
C17C C18C 1.453(15) . ?
C18C C19C 1.485(14) . ?
C18C C22C 1.377(14) . ?
C19C C21C 1.354(15) . ?
C21C H21C 0.9300 . ?
C22C H22C 0.9300 . ?
C22C C23C 1.507(13) . ?
C23C C24C 1.401(14) . ?
C23C C29C 1.390(14) . ?
C24C C25C 1.432(13) . ?
C25C C26C 1.394(14) . ?
C26C C27C 1.497(13) . ?
C26C C28C 1.433(13) . ?
C27C H27C 0.9300 . ?
C28C C29C 1.443(14) . ?
C28C C31C 1.445(15) . ?
C29C C30C 1.456(14) . ?
C32C H32E 0.9700 . ?
C32C H32F 0.9700 . ?
C32C C33C 1.553(15) . ?
C33C H33E 0.9700 . ?
C33C H33F 0.9700 . ?
C33C C34C 1.569(15) . ?
C34C H34E 0.9700 . ?
C34C H34F 0.9700 . ?
C34C C35C 1.492(16) . ?
C35C H35E 0.9700 . ?
C35C H35F 0.9700 . ?
C35C C36C 1.500(17) . ?
C36C H36E 0.9700 . ?
C36C H36F 0.9700 . ?
C36C C37C 1.564(18) . ?
C37C H37E 0.9700 . ?
C37C H37F 0.9700 . ?
C37C C38C 1.47(2) . ?
C38C H38G 0.9600 . ?
C38C H38H 0.9600 . ?
C38C H38I 0.9600 . ?
S1D C8D 1.695(9) . ?
S1D C9D 1.715(12) . ?
O1D C31D 1.201(12) . ?
O2D C30D 1.219(11) . ?
N1D C1D 1.336(15) . ?
N1D C2D 1.304(13) . ?
N2D C30D 1.353(13) . ?
N2D C31D 1.398(12) . ?
N2D C32D 1.456(12) . ?
C1D H1D 0.9300 . ?
C1D C21D 1.420(17) . ?
C2D C3D 1.491(14) . ?
C2D C19D 1.452(14) . ?
C3D C4D 1.399(14) . ?
C3D C17D 1.430(14) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.424(14) . ?
C5D C6D 1.474(13) . ?
C5D C15D 1.420(13) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.374(14) . ?
C7D C8D 1.494(14) . ?
C7D C13D 1.430(13) . ?
C8D C11D 1.398(14) . ?
C9D H9D 0.9300 . ?
C9D C10D 1.364(14) . ?
C10D H10D 0.9300 . ?
C10D C11D 1.387(14) . ?
C11D C12D 1.494(12) . ?
C12D C13D 1.461(14) . ?
C12D C27D 1.370(13) . ?
C13D C14D 1.365(12) . ?
C14D C15D 1.421(13) . ?
C14D C25D 1.409(13) . ?
C15D C16D 1.403(13) . ?
C16D C17D 1.336(14) . ?
C16D C24D 1.420(14) . ?
C17D C18D 1.448(14) . ?
C18D C19D 1.455(14) . ?
C18D C22D 1.340(14) . ?
C19D C20D 1.429(15) . ?
C20D H20D 0.9300 . ?
C20D C21D 1.380(16) . ?
C21D H21D 0.9300 . ?
C22D H22D 0.9300 . ?
C22D C23D 1.450(13) . ?
C23D C24D 1.431(13) . ?
C23D C29D 1.424(14) . ?
C24D C25D 1.408(13) . ?
C25D C26D 1.408(14) . ?
C26D C27D 1.453(13) . ?
C26D C28D 1.413(12) . ?
C27D H27D 0.9300 . ?
C28D C29D 1.376(13) . ?
C28D C31D 1.529(14) . ?
C29D C30D 1.524(13) . ?
C32D H32G 0.9700 . ?
C32D H32H 0.9700 . ?
C32D C33D 1.542(15) . ?
C33D H33G 0.9700 . ?
C33D H33H 0.9700 . ?
C33D C34D 1.514(17) . ?
C34D H34G 0.9700 . ?
C34D H34H 0.9700 . ?
C34D C35D 1.519(16) . ?
C35D H35G 0.9700 . ?
C35D H35H 0.9700 . ?
C35D C36D 1.507(18) . ?
C36D H36G 0.9700 . ?
C36D H36H 0.9700 . ?
C36D C37D 1.498(19) . ?
C37D H37G 0.9700 . ?
C37D H37H 0.9700 . ?
C37D C38D 1.42(2) . ?
C38D H38J 0.9600 . ?
C38D H38K 0.9600 . ?
C38D H38L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9A S1A C8A 92.5(5) . . ?
C1A N1A C2A 112.1(11) . . ?
C30A N2A C32A 124.1(12) . . ?
C31A N2A C30A 110.1(10) . . ?
C31A N2A C32A 125.8(12) . . ?
N1A C1A H1A 116.8 . . ?
N1A C1A C21A 126.5(11) . . ?
C21A C1A H1A 116.8 . . ?
N1A C2A C3A 123.6(10) . . ?
N1A C2A C19A 127.2(9) . . ?
C19A C2A C3A 109.2(9) . . ?
C4A C3A C2A 134.5(10) . . ?
C4A C3A C17A 119.8(9) . . ?
C17A C3A C2A 102.6(9) . . ?
C3A C4A H4A 119.1 . . ?
C3A C4A C5A 121.8(10) . . ?
C5A C4A H4A 119.1 . . ?
C4A C5A C6A 125.6(9) . . ?
C15A C5A C4A 115.1(9) . . ?
C15A C5A C6A 115.7(8) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.5(10) . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A C8A 136.0(10) . . ?
C6A C7A C13A 120.2(9) . . ?
C13A C7A C8A 100.4(8) . . ?
C7A C8A S1A 137.6(9) . . ?
C11A C8A S1A 109.8(7) . . ?
C11A C8A C7A 112.2(9) . . ?
S1A C9A H9A 123.5 . . ?
C10A C9A S1A 112.9(8) . . ?
C10A C9A H9A 123.5 . . ?
C9A C10A H10A 124.1 . . ?
C9A C10A C11A 111.8(10) . . ?
C11A C10A H10A 124.1 . . ?
C8A C11A C12A 108.0(8) . . ?
C10A C11A C8A 113.0(10) . . ?
C10A C11A C12A 138.8(10) . . ?
C13A C12A C11A 102.5(9) . . ?
C27A C12A C11A 135.8(9) . . ?
C27A C12A C13A 119.5(9) . . ?
C7A C13A C12A 115.4(9) . . ?
C14A C13A C7A 120.8(9) . . ?
C14A C13A C12A 121.0(10) . . ?
C13A C14A C15A 118.0(10) . . ?
C13A C14A C25A 119.1(9) . . ?
C25A C14A C15A 111.0(9) . . ?
C5A C15A C14A 123.1(9) . . ?
C16A C15A C5A 122.4(9) . . ?
C16A C15A C14A 105.0(10) . . ?
C15A C16A C24A 111.6(9) . . ?
C17A C16A C15A 120.7(10) . . ?
C17A C16A C24A 117.6(10) . . ?
C3A C17A C18A 113.4(9) . . ?
C16A C17A C3A 119.5(10) . . ?
C16A C17A C18A 121.6(10) . . ?
C17A C18A C19A 103.3(9) . . ?
C22A C18A C17A 120.0(9) . . ?
C22A C18A C19A 134.1(9) . . ?
C2A C19A C18A 109.5(8) . . ?
C2A C19A C20A 117.3(10) . . ?
C20A C19A C18A 133.2(11) . . ?
C19A C20A H20A 121.8 . . ?
C19A C20A C21A 116.3(11) . . ?
C21A C20A H20A 121.8 . . ?
C1A C21A C20A 120.6(10) . . ?
C1A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C18A C22A H22A 119.9 . . ?
C18A C22A C23A 120.1(10) . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C22A 115.4(9) . . ?
C29A C23A C22A 127.9(10) . . ?
C29A C23A C24A 113.9(9) . . ?
C16A C24A C25A 105.9(9) . . ?
C23A C24A C16A 124.4(9) . . ?
C23A C24A C25A 121.6(9) . . ?
C14A C25A C24A 106.2(9) . . ?
C26A C25A C14A 121.9(9) . . ?
C26A C25A C24A 123.6(10) . . ?
C25A C26A C27A 118.0(10) . . ?
C25A C26A C28A 113.0(9) . . ?
C28A C26A C27A 125.9(9) . . ?
C12A C27A C26A 119.4(9) . . ?
C12A C27A H27A 120.3 . . ?
C26A C27A H27A 120.3 . . ?
C26A C28A C31A 130.2(9) . . ?
C29A C28A C26A 121.7(10) . . ?
C29A C28A C31A 107.6(10) . . ?
C23A C29A C28A 124.2(11) . . ?
C23A C29A C30A 128.5(10) . . ?
C28A C29A C30A 107.0(9) . . ?
O2A C30A N2A 123.6(11) . . ?
O2A C30A C29A 129.6(11) . . ?
N2A C30A C29A 106.6(9) . . ?
O1A C31A N2A 123.1(11) . . ?
O1A C31A C28A 127.9(11) . . ?
N2A C31A C28A 108.7(10) . . ?
N2A C32A H32A 109.7 . . ?
N2A C32A H32B 109.7 . . ?
N2A C32A C33A 109.7(15) . . ?
H32A C32A H32B 108.2 . . ?
C33A C32A H32A 109.7 . . ?
C33A C32A H32B 109.7 . . ?
C32A C33A H33A 108.8 . . ?
C32A C33A H33B 108.8 . . ?
C32A C33A C34A 113.8(16) . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
C33A C34A H34A 107.4 . . ?
C33A C34A H34B 107.4 . . ?
H34A C34A H34B 106.9 . . ?
C35A C34A C33A 119.7(19) . . ?
C35A C34A H34A 107.4 . . ?
C35A C34A H34B 107.4 . . ?
C34A C35A H35A 110.6 . . ?
C34A C35A H35B 110.6 . . ?
C34A C35A C36A 106(2) . . ?
H35A C35A H35B 108.8 . . ?
C36A C35A H35A 110.6 . . ?
C36A C35A H35B 110.6 . . ?
C35A C36A H36A 110.8 . . ?
C35A C36A H36B 110.8 . . ?
C35A C36A C37A 105(2) . . ?
H36A C36A H36B 108.9 . . ?
C37A C36A H36A 110.8 . . ?
C37A C36A H36B 110.8 . . ?
C36A C37A H37A 106.2 . . ?
C36A C37A H37B 106.2 . . ?
H37A C37A H37B 106.4 . . ?
C38A C37A C36A 125(3) . . ?
C38A C37A H37A 106.2 . . ?
C38A C37A H37B 106.2 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C8B S1B C9B 90.7(5) . . ?
C1B N1B C2B 113.8(11) . . ?
C30B N2B C31B 110.3(9) . . ?
C32B N2B C30B 126.0(12) . . ?
C32B N2B C31B 123.3(12) . . ?
N1B C1B H1B 116.3 . . ?
C21B C1B N1B 127.3(12) . . ?
C21B C1B H1B 116.3 . . ?
N1B C2B C3B 126.5(11) . . ?
N1B C2B C19B 123.5(10) . . ?
C19B C2B C3B 110.0(10) . . ?
C4B C3B C2B 134.5(10) . . ?
C4B C3B C17B 120.2(9) . . ?
C17B C3B C2B 103.1(9) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 119.9(10) . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 124.2(10) . . ?
C15B C5B C4B 115.3(9) . . ?
C15B C5B C6B 117.8(9) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B C5B 119.5(10) . . ?
C7B C6B H6B 120.2 . . ?
C6B C7B C8B 134.1(10) . . ?
C6B C7B C13B 119.4(9) . . ?
C13B C7B C8B 103.0(9) . . ?
C7B C8B S1B 137.2(9) . . ?
C11B C8B S1B 113.2(8) . . ?
C11B C8B C7B 109.5(9) . . ?
S1B C9B H9B 123.2 . . ?
C10B C9B S1B 113.6(8) . . ?
C10B C9B H9B 123.2 . . ?
C9B C10B H10B 124.3 . . ?
C9B C10B C11B 111.4(10) . . ?
C11B C10B H10B 124.3 . . ?
C8B C11B C10B 111.0(10) . . ?
C8B C11B C12B 110.4(9) . . ?
C10B C11B C12B 137.7(10) . . ?
C13B C12B C11B 101.3(9) . . ?
C27B C12B C11B 136.4(10) . . ?
C27B C12B C13B 120.2(9) . . ?
C7B C13B C12B 113.6(9) . . ?
C14B C13B C7B 122.8(9) . . ?
C14B C13B C12B 119.8(10) . . ?
C13B C14B C15B 117.6(10) . . ?
C13B C14B C25B 121.3(9) . . ?
C25B C14B C15B 109.0(9) . . ?
C5B C15B C14B 121.6(9) . . ?
C16B C15B C5B 124.0(9) . . ?
C16B C15B C14B 104.8(9) . . ?
C15B C16B C17B 119.1(10) . . ?
C15B C16B C24B 111.9(9) . . ?
C17B C16B C24B 118.1(10) . . ?
C3B C17B C18B 113.5(10) . . ?
C16B C17B C3B 120.4(10) . . ?
C16B C17B C18B 121.2(10) . . ?
C17B C18B C19B 102.6(10) . . ?
C22B C18B C17B 119.8(10) . . ?
C22B C18B C19B 135.3(10) . . ?
C2B C19B C18B 108.3(9) . . ?
C20B C19B C2B 120.2(11) . . ?
C20B C19B C18B 131.3(12) . . ?
C19B C20B H20B 122.4 . . ?
C19B C20B C21B 115.1(12) . . ?
C21B C20B H20B 122.4 . . ?
C1B C21B C20B 120.0(11) . . ?
C1B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C18B C22B H22B 120.1 . . ?
C18B C22B C23B 119.8(10) . . ?
C23B C22B H22B 120.1 . . ?
C24B C23B C22B 118.1(10) . . ?
C24B C23B C29B 112.6(10) . . ?
C29B C23B C22B 126.4(10) . . ?
C16B C24B C23B 122.4(9) . . ?
C16B C24B C25B 105.9(9) . . ?
C23B C24B C25B 123.4(10) . . ?
C14B C25B C24B 107.9(9) . . ?
C14B C25B C26B 120.3(9) . . ?
C24B C25B C26B 123.0(10) . . ?
C25B C26B C27B 116.8(10) . . ?
C28B C26B C25B 111.3(9) . . ?
C28B C26B C27B 128.8(10) . . ?
C12B C27B C26B 120.8(9) . . ?
C12B C27B H27B 119.6 . . ?
C26B C27B H27B 119.6 . . ?
C26B C28B C29B 124.8(10) . . ?
C26B C28B C31B 127.7(10) . . ?
C29B C28B C31B 106.6(10) . . ?
C23B C29B C30B 127.9(11) . . ?
C28B C29B C23B 122.3(10) . . ?
C28B C29B C30B 109.3(10) . . ?
O2B C30B N2B 124.1(11) . . ?
O2B C30B C29B 129.4(12) . . ?
N2B C30B C29B 106.5(10) . . ?
O1B C31B N2B 124.5(11) . . ?
O1B C31B C28B 128.3(11) . . ?
N2B C31B C28B 107.1(10) . . ?
N2B C32B H32C 108.8 . . ?
N2B C32B H32D 108.8 . . ?
N2B C32B C33B 113.8(14) . . ?
H32C C32B H32D 107.7 . . ?
C33B C32B H32C 108.8 . . ?
C33B C32B H32D 108.8 . . ?
C32B C33B H33C 108.9 . . ?
C32B C33B H33D 108.9 . . ?
C32B C33B C34B 113.3(15) . . ?
H33C C33B H33D 107.7 . . ?
C34B C33B H33C 108.9 . . ?
C34B C33B H33D 108.9 . . ?
C33B C34B H34C 108.6 . . ?
C33B C34B H34D 108.6 . . ?
H34C C34B H34D 107.5 . . ?
C35B C34B C33B 114.8(16) . . ?
C35B C34B H34C 108.6 . . ?
C35B C34B H34D 108.6 . . ?
C34B C35B H35C 108.4 . . ?
C34B C35B H35D 108.4 . . ?
C34B C35B C36B 115.6(17) . . ?
H35C C35B H35D 107.4 . . ?
C36B C35B H35C 108.4 . . ?
C36B C35B H35D 108.4 . . ?
C35B C36B H36C 109.8 . . ?
C35B C36B H36D 109.8 . . ?
C35B C36B C37B 109.3(17) . . ?
H36C C36B H36D 108.3 . . ?
C37B C36B H36C 109.8 . . ?
C37B C36B H36D 109.8 . . ?
C36B C37B H37C 108.1 . . ?
C36B C37B H37D 108.1 . . ?
C36B C37B C38B 116.8(18) . . ?
H37C C37B H37D 107.3 . . ?
C38B C37B H37C 108.1 . . ?
C38B C37B H37D 108.1 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C8C S1C C9C 91.1(5) . . ?
C2C N1C C1C 112.5(10) . . ?
C30C N2C C32C 125.7(8) . . ?
C31C N2C C30C 109.8(8) . . ?
C31C N2C C32C 124.5(8) . . ?
N1C C1C H1C 116.5 . . ?
C04A C1C N1C 126.9(11) . . ?
C04A C1C H1C 116.5 . . ?
N1C C2C C3C 125.4(10) . . ?
N1C C2C C19C 124.8(10) . . ?
C19C C2C C3C 109.6(8) . . ?
C4C C3C C2C 133.6(10) . . ?
C17C C3C C2C 103.6(9) . . ?
C17C C3C C4C 119.6(9) . . ?
C1C C04A H04A 119.8 . . ?
C1C C04A C21C 120.3(11) . . ?
C21C C04A H04A 119.8 . . ?
C3C C4C H4C 120.4 . . ?
C3C C4C C5C 119.1(9) . . ?
C5C C4C H4C 120.4 . . ?
C4C C5C C6C 123.5(9) . . ?
C15C C5C C4C 116.6(9) . . ?
C15C C5C C6C 116.4(9) . . ?
C5C C6C H6C 119.8 . . ?
C7C C6C C5C 120.4(9) . . ?
C7C C6C H6C 119.8 . . ?
C6C C7C C8C 136.4(9) . . ?
C6C C7C C13C 119.9(9) . . ?
C13C C7C C8C 100.8(9) . . ?
C7C C8C S1C 137.6(8) . . ?
C11C C8C S1C 111.1(8) . . ?
C11C C8C C7C 111.2(8) . . ?
S1C C9C H9C 122.6 . . ?
C10C C9C S1C 114.7(8) . . ?
C10C C9C H9C 122.6 . . ?
C9C C10C H10C 125.4 . . ?
C9C C10C C11C 109.2(10) . . ?
C11C C10C H10C 125.4 . . ?
C8C C11C C10C 113.7(9) . . ?
C8C C11C C12C 108.7(9) . . ?
C10C C11C C12C 137.3(9) . . ?
C13C C12C C11C 102.4(8) . . ?
C27C C12C C11C 133.5(10) . . ?
C27C C12C C13C 120.8(9) . . ?
C12C C13C C7C 115.3(9) . . ?
C14C C13C C7C 119.4(9) . . ?
C14C C13C C12C 122.9(9) . . ?
C13C C14C C15C 120.8(9) . . ?
C13C C14C C25C 118.1(9) . . ?
C15C C14C C25C 108.0(8) . . ?
C5C C15C C14C 121.7(9) . . ?
C5C C15C C16C 124.1(9) . . ?
C16C C15C C14C 106.2(8) . . ?
C15C C16C C24C 111.5(9) . . ?
C17C C16C C15C 117.1(9) . . ?
C17C C16C C24C 118.5(9) . . ?
C3C C17C C18C 113.9(9) . . ?
C16C C17C C3C 122.3(10) . . ?
C16C C17C C18C 120.5(9) . . ?
C17C C18C C19C 103.6(9) . . ?
C22C C18C C17C 120.5(9) . . ?
C22C C18C C19C 132.6(10) . . ?
C2C C19C C18C 107.7(9) . . ?
C21C C19C C2C 119.3(10) . . ?
C21C C19C C18C 133.0(10) . . ?
C04A C21C H21C 122.0 . . ?
C19C C21C C04A 116.0(11) . . ?
C19C C21C H21C 122.0 . . ?
C18C C22C H22C 120.5 . . ?
C18C C22C C23C 118.9(9) . . ?
C23C C22C H22C 120.5 . . ?
C24C C23C C22C 116.4(9) . . ?
C29C C23C C22C 126.7(9) . . ?
C29C C23C C24C 114.5(9) . . ?
C16C C24C C25C 106.2(8) . . ?
C23C C24C C16C 123.6(9) . . ?
C23C C24C C25C 121.8(9) . . ?
C24C C25C C14C 107.4(8) . . ?
C26C C25C C14C 119.7(9) . . ?
C26C C25C C24C 123.8(9) . . ?
C25C C26C C27C 119.6(9) . . ?
C25C C26C C28C 113.2(8) . . ?
C28C C26C C27C 124.5(9) . . ?
C12C C27C C26C 117.1(9) . . ?
C12C C27C H27C 121.4 . . ?
C26C C27C H27C 121.4 . . ?
C26C C28C C29C 121.4(9) . . ?
C26C C28C C31C 129.7(9) . . ?
C29C C28C C31C 108.5(8) . . ?
C23C C29C C28C 122.9(9) . . ?
C23C C29C C30C 129.7(9) . . ?
C28C C29C C30C 106.3(8) . . ?
O2C C30C N2C 122.8(9) . . ?
O2C C30C C29C 129.1(10) . . ?
N2C C30C C29C 108.1(8) . . ?
O1C C31C N2C 123.0(10) . . ?
O1C C31C C28C 129.6(10) . . ?
N2C C31C C28C 107.3(8) . . ?
N2C C32C H32E 109.7 . . ?
N2C C32C H32F 109.7 . . ?
N2C C32C C33C 110.0(9) . . ?
H32E C32C H32F 108.2 . . ?
C33C C32C H32E 109.7 . . ?
C33C C32C H32F 109.7 . . ?
C32C C33C H33E 108.6 . . ?
C32C C33C H33F 108.6 . . ?
C32C C33C C34C 114.6(9) . . ?
H33E C33C H33F 107.6 . . ?
C34C C33C H33E 108.6 . . ?
C34C C33C H33F 108.6 . . ?
C33C C34C H34E 109.0 . . ?
C33C C34C H34F 109.0 . . ?
H34E C34C H34F 107.8 . . ?
C35C C34C C33C 112.9(9) . . ?
C35C C34C H34E 109.0 . . ?
C35C C34C H34F 109.0 . . ?
C34C C35C H35E 108.8 . . ?
C34C C35C H35F 108.8 . . ?
C34C C35C C36C 113.8(10) . . ?
H35E C35C H35F 107.7 . . ?
C36C C35C H35E 108.8 . . ?
C36C C35C H35F 108.8 . . ?
C35C C36C H36E 108.8 . . ?
C35C C36C H36F 108.8 . . ?
C35C C36C C37C 113.6(11) . . ?
H36E C36C H36F 107.7 . . ?
C37C C36C H36E 108.8 . . ?
C37C C36C H36F 108.8 . . ?
C36C C37C H37E 108.5 . . ?
C36C C37C H37F 108.5 . . ?
H37E C37C H37F 107.5 . . ?
C38C C37C C36C 115.0(12) . . ?
C38C C37C H37E 108.5 . . ?
C38C C37C H37F 108.5 . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C8D S1D C9D 91.6(5) . . ?
C2D N1D C1D 118.4(10) . . ?
C30D N2D C31D 112.0(8) . . ?
C30D N2D C32D 124.5(8) . . ?
C31D N2D C32D 123.4(9) . . ?
N1D C1D H1D 118.9 . . ?
N1D C1D C21D 122.1(10) . . ?
C21D C1D H1D 118.9 . . ?
N1D C2D C3D 128.7(9) . . ?
N1D C2D C19D 124.6(10) . . ?
C19D C2D C3D 106.7(8) . . ?
C4D C3D C2D 135.1(9) . . ?
C4D C3D C17D 117.6(9) . . ?
C17D C3D C2D 104.7(8) . . ?
C3D C4D H4D 119.3 . . ?
C3D C4D C5D 121.4(9) . . ?
C5D C4D H4D 119.3 . . ?
C4D C5D C6D 125.9(9) . . ?
C15D C5D C4D 116.3(9) . . ?
C15D C5D C6D 115.5(9) . . ?
C5D C6D H6D 119.2 . . ?
C7D C6D C5D 121.7(9) . . ?
C7D C6D H6D 119.1 . . ?
C6D C7D C8D 136.1(9) . . ?
C6D C7D C13D 118.5(8) . . ?
C13D C7D C8D 102.0(8) . . ?
C7D C8D S1D 138.2(8) . . ?
C11D C8D S1D 110.5(7) . . ?
C11D C8D C7D 111.3(8) . . ?
S1D C9D H9D 123.6 . . ?
C10D C9D S1D 112.9(8) . . ?
C10D C9D H9D 123.6 . . ?
C9D C10D H10D 124.4 . . ?
C9D C10D C11D 111.1(10) . . ?
C11D C10D H10D 124.4 . . ?
C8D C11D C12D 108.6(8) . . ?
C10D C11D C8D 114.0(9) . . ?
C10D C11D C12D 137.5(10) . . ?
C13D C12D C11D 102.8(8) . . ?
C27D C12D C11D 136.3(9) . . ?
C27D C12D C13D 118.5(8) . . ?
C7D C13D C12D 113.4(8) . . ?
C14D C13D C7D 122.1(9) . . ?
C14D C13D C12D 120.7(8) . . ?
C13D C14D C15D 118.9(8) . . ?
C13D C14D C25D 120.1(9) . . ?
C25D C14D C15D 109.9(8) . . ?
C5D C15D C14D 121.8(8) . . ?
C16D C15D C5D 121.3(8) . . ?
C16D C15D C14D 105.8(8) . . ?
C15D C16D C24D 109.4(8) . . ?
C17D C16D C15D 119.7(9) . . ?
C17D C16D C24D 120.8(9) . . ?
C3D C17D C18D 112.7(8) . . ?
C16D C17D C3D 122.2(9) . . ?
C16D C17D C18D 121.4(9) . . ?
C17D C18D C19D 103.3(9) . . ?
C22D C18D C17D 118.2(9) . . ?
C22D C18D C19D 135.8(9) . . ?
C2D C19D C18D 110.7(9) . . ?
C20D C19D C2D 116.6(9) . . ?
C20D C19D C18D 132.3(10) . . ?
C19D C20D H20D 121.4 . . ?
C21D C20D C19D 117.3(10) . . ?
C21D C20D H20D 121.4 . . ?
C1D C21D H21D 119.5 . . ?
C20D C21D C1D 120.9(11) . . ?
C20D C21D H21D 119.5 . . ?
C18D C22D H22D 118.7 . . ?
C18D C22D C23D 122.5(9) . . ?
C23D C22D H22D 118.7 . . ?
C24D C23D C22D 116.8(9) . . ?
C29D C23D C22D 130.4(8) . . ?
C29D C23D C24D 110.1(8) . . ?
C16D C24D C23D 119.1(8) . . ?
C25D C24D C16D 107.8(8) . . ?
C25D C24D C23D 122.3(9) . . ?
C24D C25D C14D 106.8(8) . . ?
C26D C25D C14D 120.6(8) . . ?
C26D C25D C24D 125.6(8) . . ?
C25D C26D C27D 118.2(8) . . ?
C25D C26D C28D 109.6(8) . . ?
C28D C26D C27D 129.1(9) . . ?
C12D C27D C26D 120.8(9) . . ?
C12D C27D H27D 119.6 . . ?
C26D C27D H27D 119.6 . . ?
C26D C28D C31D 126.6(8) . . ?
C29D C28D C26D 125.2(9) . . ?
C29D C28D C31D 107.4(8) . . ?
C23D C29D C30D 127.5(8) . . ?
C28D C29D C23D 124.4(8) . . ?
C28D C29D C30D 107.1(9) . . ?
O2D C30D N2D 126.2(9) . . ?
O2D C30D C29D 126.2(9) . . ?
N2D C30D C29D 107.5(8) . . ?
O1D C31D N2D 126.8(9) . . ?
O1D C31D C28D 127.3(8) . . ?
N2D C31D C28D 105.8(8) . . ?
N2D C32D H32G 109.3 . . ?
N2D C32D H32H 109.3 . . ?
N2D C32D C33D 111.8(9) . . ?
H32G C32D H32H 107.9 . . ?
C33D C32D H32G 109.3 . . ?
C33D C32D H32H 109.3 . . ?
C32D C33D H33G 109.2 . . ?
C32D C33D H33H 109.2 . . ?
H33G C33D H33H 107.9 . . ?
C34D C33D C32D 111.9(10) . . ?
C34D C33D H33G 109.2 . . ?
C34D C33D H33H 109.2 . . ?
C33D C34D H34G 109.3 . . ?
C33D C34D H34H 109.3 . . ?
C33D C34D C35D 111.7(10) . . ?
H34G C34D H34H 107.9 . . ?
C35D C34D H34G 109.3 . . ?
C35D C34D H34H 109.3 . . ?
C34D C35D H35G 108.3 . . ?
C34D C35D H35H 108.3 . . ?
H35G C35D H35H 107.4 . . ?
C36D C35D C34D 115.9(11) . . ?
C36D C35D H35G 108.3 . . ?
C36D C35D H35H 108.3 . . ?
C35D C36D H36G 108.4 . . ?
C35D C36D H36H 108.4 . . ?
H36G C36D H36H 107.5 . . ?
C37D C36D C35D 115.4(12) . . ?
C37D C36D H36G 108.4 . . ?
C37D C36D H36H 108.4 . . ?
C36D C37D H37G 107.8 . . ?
C36D C37D H37H 107.8 . . ?
H37G C37D H37H 107.1 . . ?
C38D C37D C36D 118.2(15) . . ?
C38D C37D H37G 107.8 . . ?
C38D C37D H37H 107.8 . . ?
C37D C38D H38J 109.5 . . ?
C37D C38D H38K 109.5 . . ?
C37D C38D H38L 109.5 . . ?
H38J C38D H38K 109.5 . . ?
H38J C38D H38L 109.5 . . ?
H38K C38D H38L 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
S1A C8A C11A C10A 0.0(10) . . . . ?
S1A C8A C11A C12A 174.9(6) . . . . ?
S1A C9A C10A C11A 0.7(12) . . . . ?
N1A C1A C21A C20A 2.5(15) . . . . ?
N1A C2A C3A C4A 27.2(15) . . . . ?
N1A C2A C3A C17A -173.5(8) . . . . ?
N1A C2A C19A C18A -178.3(8) . . . . ?
N1A C2A C19A C20A 0.6(13) . . . . ?
N2A C32A C33A C34A 58(3) . . . . ?
C1A N1A C2A C3A -179.8(8) . . . . ?
C1A N1A C2A C19A -1.8(13) . . . . ?
C2A N1A C1A C21A 0.2(14) . . . . ?
C2A C3A C4A C5A 156.0(10) . . . . ?
C2A C3A C17A C16A -168.2(8) . . . . ?
C2A C3A C17A C18A -14.0(9) . . . . ?
C2A C19A C20A C21A 2.2(12) . . . . ?
C3A C2A C19A C18A -0.1(9) . . . . ?
C3A C2A C19A C20A 178.8(7) . . . . ?
C3A C4A C5A C6A -150.4(9) . . . . ?
C3A C4A C5A C15A 7.0(13) . . . . ?
C3A C17A C18A C19A 14.1(9) . . . . ?
C3A C17A C18A C22A -150.3(8) . . . . ?
C4A C3A C17A C16A -5.2(13) . . . . ?
C4A C3A C17A C18A 149.1(8) . . . . ?
C4A C5A C6A C7A 149.0(10) . . . . ?
C4A C5A C15A C14A -149.5(9) . . . . ?
C4A C5A C15A C16A -8.3(13) . . . . ?
C5A C6A C7A C8A -156.7(11) . . . . ?
C5A C6A C7A C13A -2.2(13) . . . . ?
C5A C15A C16A C17A 3.0(14) . . . . ?
C5A C15A C16A C24A -141.7(9) . . . . ?
C6A C5A C15A C14A 10.2(14) . . . . ?
C6A C5A C15A C16A 151.4(9) . . . . ?
C6A C7A C8A S1A -21.6(19) . . . . ?
C6A C7A C8A C11A 149.8(11) . . . . ?
C6A C7A C13A C12A -149.6(9) . . . . ?
C6A C7A C13A C14A 12.0(14) . . . . ?
C7A C8A C11A C10A -173.9(8) . . . . ?
C7A C8A C11A C12A 1.1(10) . . . . ?
C7A C13A C14A C15A -10.2(13) . . . . ?
C7A C13A C14A C25A -149.6(9) . . . . ?
C8A S1A C9A C10A -0.6(9) . . . . ?
C8A C7A C13A C12A 12.7(10) . . . . ?
C8A C7A C13A C14A 174.2(8) . . . . ?
C8A C11A C12A C13A 6.3(9) . . . . ?
C8A C11A C12A C27A -155.7(10) . . . . ?
C9A S1A C8A C7A 171.9(11) . . . . ?
C9A S1A C8A C11A 0.4(7) . . . . ?
C9A C10A C11A C8A -0.4(12) . . . . ?
C9A C10A C11A C12A -173.2(11) . . . . ?
C10A C11A C12A C13A 179.2(11) . . . . ?
C10A C11A C12A C27A 17.3(19) . . . . ?
C11A C12A C13A C7A -12.4(10) . . . . ?
C11A C12A C13A C14A -173.9(8) . . . . ?
C11A C12A C27A C26A 158.3(9) . . . . ?
C12A C13A C14A C15A 150.3(9) . . . . ?
C12A C13A C14A C25A 10.9(13) . . . . ?
C13A C7A C8A S1A -179.4(9) . . . . ?
C13A C7A C8A C11A -8.0(10) . . . . ?
C13A C12A C27A C26A -1.4(12) . . . . ?
C13A C14A C15A C5A -1.2(14) . . . . ?
C13A C14A C15A C16A -148.0(9) . . . . ?
C13A C14A C25A C24A 145.5(8) . . . . ?
C13A C14A C25A C26A -3.7(13) . . . . ?
C14A C15A C16A C17A 150.2(9) . . . . ?
C14A C15A C16A C24A 5.5(10) . . . . ?
C14A C25A C26A C27A -5.7(13) . . . . ?
C14A C25A C26A C28A 155.7(8) . . . . ?
C15A C5A C6A C7A -8.3(13) . . . . ?
C15A C14A C25A C24A 3.4(10) . . . . ?
C15A C14A C25A C26A -145.8(9) . . . . ?
C15A C16A C17A C3A 4.0(14) . . . . ?
C15A C16A C17A C18A -148.1(9) . . . . ?
C15A C16A C24A C23A 145.2(9) . . . . ?
C15A C16A C24A C25A -3.5(10) . . . . ?
C16A C17A C18A C19A 167.7(8) . . . . ?
C16A C17A C18A C22A 3.4(13) . . . . ?
C16A C24A C25A C14A 0.0(9) . . . . ?
C16A C24A C25A C26A 148.6(9) . . . . ?
C17A C3A C4A C5A -0.6(13) . . . . ?
C17A C16A C24A C23A -0.7(14) . . . . ?
C17A C16A C24A C25A -149.4(8) . . . . ?
C17A C18A C19A C2A -8.0(9) . . . . ?
C17A C18A C19A C20A 173.3(9) . . . . ?
C17A C18A C22A C23A 4.5(12) . . . . ?
C18A C19A C20A C21A -179.3(9) . . . . ?
C18A C22A C23A C24A -9.8(12) . . . . ?
C18A C22A C23A C29A 149.8(10) . . . . ?
C19A C2A C3A C4A -151.1(11) . . . . ?
C19A C2A C3A C17A 8.2(9) . . . . ?
C19A C18A C22A C23A -154.0(9) . . . . ?
C19A C20A C21A C1A -3.6(13) . . . . ?
C22A C18A C19A C2A 153.0(10) . . . . ?
C22A C18A C19A C20A -25.7(16) . . . . ?
C22A C23A C24A C16A 8.0(13) . . . . ?
C22A C23A C24A C25A 152.1(8) . . . . ?
C22A C23A C29A C28A -148.7(10) . . . . ?
C22A C23A C29A C30A 23.9(16) . . . . ?
C23A C24A C25A C14A -149.8(9) . . . . ?
C23A C24A C25A C26A -1.2(14) . . . . ?
C23A C29A C30A O2A 3.6(18) . . . . ?
C23A C29A C30A N2A -171.3(9) . . . . ?
C24A C16A C17A C3A 146.7(9) . . . . ?
C24A C16A C17A C18A -5.4(13) . . . . ?
C24A C23A C29A C28A 11.2(13) . . . . ?
C24A C23A C29A C30A -176.2(9) . . . . ?
C24A C25A C26A C27A -149.5(9) . . . . ?
C24A C25A C26A C28A 11.8(13) . . . . ?
C25A C14A C15A C5A 141.4(10) . . . . ?
C25A C14A C15A C16A -5.4(10) . . . . ?
C25A C26A C27A C12A 8.1(12) . . . . ?
C25A C26A C28A C29A -11.1(12) . . . . ?
C25A C26A C28A C31A 178.1(9) . . . . ?
C26A C28A C29A C23A -0.3(14) . . . . ?
C26A C28A C29A C30A -174.3(8) . . . . ?
C26A C28A C31A O1A -1.1(18) . . . . ?
C26A C28A C31A N2A 172.2(9) . . . . ?
C27A C12A C13A C7A 153.2(8) . . . . ?
C27A C12A C13A C14A -8.3(13) . . . . ?
C27A C26A C28A C29A 148.5(9) . . . . ?
C27A C26A C28A C31A -22.3(15) . . . . ?
C28A C26A C27A C12A -150.6(9) . . . . ?
C28A C29A C30A O2A 177.2(11) . . . . ?
C28A C29A C30A N2A 2.3(10) . . . . ?
C29A C23A C24A C16A -154.4(9) . . . . ?
C29A C23A C24A C25A -10.4(13) . . . . ?
C29A C28A C31A O1A -172.9(11) . . . . ?
C29A C28A C31A N2A 0.3(11) . . . . ?
C30A N2A C31A O1A 174.8(10) . . . . ?
C30A N2A C31A C28A 1.2(11) . . . . ?
C30A N2A C32A C33A 92.5(18) . . . . ?
C31A N2A C30A O2A -177.5(10) . . . . ?
C31A N2A C30A C29A -2.1(11) . . . . ?
C31A N2A C32A C33A -86.7(18) . . . . ?
C31A C28A C29A C23A 172.3(9) . . . . ?
C31A C28A C29A C30A -1.6(10) . . . . ?
C32A N2A C30A O2A 3.1(16) . . . . ?
C32A N2A C30A C29A 178.5(10) . . . . ?
C32A N2A C31A O1A -5.8(17) . . . . ?
C32A N2A C31A C28A -179.5(10) . . . . ?
C32A C33A C34A C35A 180(3) . . . . ?
C33A C34A C35A C36A -172(3) . . . . ?
C34A C35A C36A C37A 177(3) . . . . ?
C35A C36A C37A C38A 69(4) . . . . ?
S1B C8B C11B C10B 3.1(11) . . . . ?
S1B C8B C11B C12B 174.2(7) . . . . ?
S1B C9B C10B C11B 2.6(12) . . . . ?
N1B C1B C21B C20B -3.2(19) . . . . ?
N1B C2B C3B C4B 24.1(18) . . . . ?
N1B C2B C3B C17B -173.7(9) . . . . ?
N1B C2B C19B C18B -177.0(9) . . . . ?
N1B C2B C19B C20B -1.6(15) . . . . ?
N2B C32B C33B C34B -57(2) . . . . ?
C1B N1B C2B C3B -177.9(10) . . . . ?
C1B N1B C2B C19B -0.9(14) . . . . ?
C2B N1B C1B C21B 3.4(17) . . . . ?
C2B C3B C4B C5B 158.6(11) . . . . ?
C2B C3B C17B C16B -171.5(9) . . . . ?
C2B C3B C17B C18B -16.0(10) . . . . ?
C2B C19B C20B C21B 1.9(14) . . . . ?
C3B C2B C19B C18B 0.4(11) . . . . ?
C3B C2B C19B C20B 175.8(9) . . . . ?
C3B C4B C5B C6B -151.5(10) . . . . ?
C3B C4B C5B C15B 9.2(14) . . . . ?
C3B C17B C18B C19B 16.2(10) . . . . ?
C3B C17B C18B C22B -149.0(9) . . . . ?
C4B C3B C17B C16B -6.1(14) . . . . ?
C4B C3B C17B C18B 149.4(9) . . . . ?
C4B C5B C6B C7B 151.5(10) . . . . ?
C4B C5B C15B C14B -151.6(9) . . . . ?
C4B C5B C15B C16B -10.7(14) . . . . ?
C5B C6B C7B C8B -155.8(11) . . . . ?
C5B C6B C7B C13B -0.9(14) . . . . ?
C5B C15B C16B C17B 3.9(15) . . . . ?
C5B C15B C16B C24B -139.9(10) . . . . ?
C6B C5B C15B C14B 10.4(14) . . . . ?
C6B C5B C15B C16B 151.3(9) . . . . ?
C6B C7B C8B S1B -24.3(19) . . . . ?
C6B C7B C8B C11B 151.0(11) . . . . ?
C6B C7B C13B C12B -147.7(9) . . . . ?
C6B C7B C13B C14B 10.0(15) . . . . ?
C7B C8B C11B C10B -173.4(8) . . . . ?
C7B C8B C11B C12B -2.3(11) . . . . ?
C7B C13B C14B C15B -8.4(15) . . . . ?
C7B C13B C14B C25B -146.9(10) . . . . ?
C8B S1B C9B C10B -0.8(9) . . . . ?
C8B C7B C13B C12B 14.2(11) . . . . ?
C8B C7B C13B C14B 171.8(9) . . . . ?
C8B C11B C12B C13B 10.2(10) . . . . ?
C8B C11B C12B C27B -152.7(11) . . . . ?
C9B S1B C8B C7B 173.7(11) . . . . ?
C9B S1B C8B C11B -1.4(8) . . . . ?
C9B C10B C11B C8B -3.6(13) . . . . ?
C9B C10B C11B C12B -171.2(11) . . . . ?
C10B C11B C12B C13B 177.8(12) . . . . ?
C10B C11B C12B C27B 15(2) . . . . ?
C11B C12B C13B C7B -15.3(10) . . . . ?
C11B C12B C13B C14B -173.6(9) . . . . ?
C11B C12B C27B C26B 159.3(10) . . . . ?
C12B C13B C14B C15B 147.9(9) . . . . ?
C12B C13B C14B C25B 9.4(14) . . . . ?
C13B C7B C8B S1B 177.9(9) . . . . ?
C13B C7B C8B C11B -6.8(11) . . . . ?
C13B C12B C27B C26B -1.2(13) . . . . ?
C13B C14B C15B C5B -2.0(15) . . . . ?
C13B C14B C15B C16B -149.2(10) . . . . ?
C13B C14B C25B C24B 145.2(9) . . . . ?
C13B C14B C25B C26B -3.2(14) . . . . ?
C14B C15B C16B C17B 150.1(9) . . . . ?
C14B C15B C16B C24B 6.4(11) . . . . ?
C14B C25B C26B C27B -5.0(13) . . . . ?
C14B C25B C26B C28B 157.1(9) . . . . ?
C15B C5B C6B C7B -8.8(14) . . . . ?
C15B C14B C25B C24B 3.6(11) . . . . ?
C15B C14B C25B C26B -144.8(9) . . . . ?
C15B C16B C17B C3B 5.0(14) . . . . ?
C15B C16B C17B C18B -148.6(9) . . . . ?
C15B C16B C24B C23B 144.8(9) . . . . ?
C15B C16B C24B C25B -4.3(11) . . . . ?
C16B C17B C18B C19B 171.5(9) . . . . ?
C16B C17B C18B C22B 6.2(14) . . . . ?
C16B C24B C25B C14B 0.3(11) . . . . ?
C16B C24B C25B C26B 147.6(9) . . . . ?
C17B C3B C4B C5B -1.3(14) . . . . ?
C17B C16B C24B C23B 0.7(14) . . . . ?
C17B C16B C24B C25B -148.4(9) . . . . ?
C17B C18B C19B C2B -9.4(10) . . . . ?
C17B C18B C19B C20B 175.8(10) . . . . ?
C17B C18B C22B C23B 1.1(14) . . . . ?
C18B C19B C20B C21B 176.1(10) . . . . ?
C18B C22B C23B C24B -7.2(14) . . . . ?
C18B C22B C23B C29B 151.7(10) . . . . ?
C19B C2B C3B C4B -153.2(11) . . . . ?
C19B C2B C3B C17B 9.1(11) . . . . ?
C19B C18B C22B C23B -158.2(10) . . . . ?
C19B C20B C21B C1B 0.3(15) . . . . ?
C22B C18B C19B C2B 152.2(11) . . . . ?
C22B C18B C19B C20B -22.5(18) . . . . ?
C22B C23B C24B C16B 6.4(14) . . . . ?
C22B C23B C24B C25B 150.1(9) . . . . ?
C22B C23B C29B C28B -148.4(10) . . . . ?
C22B C23B C29B C30B 22.2(17) . . . . ?
C23B C24B C25B C14B -148.4(10) . . . . ?
C23B C24B C25B C26B -1.1(15) . . . . ?
C23B C29B C30B O2B 4.3(19) . . . . ?
C23B C29B C30B N2B -173.8(10) . . . . ?
C24B C16B C17B C3B 146.5(9) . . . . ?
C24B C16B C17B C18B -7.1(14) . . . . ?
C24B C23B C29B C28B 11.4(14) . . . . ?
C24B C23B C29B C30B -178.0(9) . . . . ?
C24B C25B C26B C27B -148.5(9) . . . . ?
C24B C25B C26B C28B 13.6(14) . . . . ?
C25B C14B C15B C5B 141.2(10) . . . . ?
C25B C14B C15B C16B -6.0(11) . . . . ?
C25B C26B C27B C12B 7.1(13) . . . . ?
C25B C26B C28B C29B -13.9(15) . . . . ?
C25B C26B C28B C31B 178.0(9) . . . . ?
C26B C28B C29B C23B 1.6(17) . . . . ?
C26B C28B C29B C30B -170.5(10) . . . . ?
C26B C28B C31B O1B -10.3(18) . . . . ?
C26B C28B C31B N2B 172.5(10) . . . . ?
C27B C12B C13B C7B 151.2(9) . . . . ?
C27B C12B C13B C14B -7.2(14) . . . . ?
C27B C26B C28B C29B 145.5(11) . . . . ?
C27B C26B C28B C31B -22.6(17) . . . . ?
C28B C26B C27B C12B -151.4(11) . . . . ?
C28B C29B C30B O2B 175.9(11) . . . . ?
C28B C29B C30B N2B -2.2(12) . . . . ?
C29B C23B C24B C16B -155.3(9) . . . . ?
C29B C23B C24B C25B -11.6(14) . . . . ?
C29B C28B C31B O1B 179.9(11) . . . . ?
C29B C28B C31B N2B 2.7(11) . . . . ?
C30B N2B C31B O1B 178.5(10) . . . . ?
C30B N2B C31B C28B -4.2(11) . . . . ?
C30B N2B C32B C33B 99.1(18) . . . . ?
C31B N2B C30B O2B -174.2(11) . . . . ?
C31B N2B C30B C29B 4.0(12) . . . . ?
C31B N2B C32B C33B -88.8(17) . . . . ?
C31B C28B C29B C23B 171.8(9) . . . . ?
C31B C28B C29B C30B -0.3(11) . . . . ?
C32B N2B C30B O2B -1.3(19) . . . . ?
C32B N2B C30B C29B 176.9(11) . . . . ?
C32B N2B C31B O1B 5.3(17) . . . . ?
C32B N2B C31B C28B -177.3(11) . . . . ?
C32B C33B C34B C35B -164(2) . . . . ?
C33B C34B C35B C36B -177(2) . . . . ?
C34B C35B C36B C37B 81(3) . . . . ?
C35B C36B C37B C38B 169(2) . . . . ?
S1C C8C C11C C10C 2.1(10) . . . . ?
S1C C8C C11C C12C 177.2(6) . . . . ?
S1C C9C C10C C11C 2.3(10) . . . . ?
N1C C1C C04A C21C 2(2) . . . . ?
N1C C2C C3C C4C 24.4(18) . . . . ?
N1C C2C C3C C17C -176.9(10) . . . . ?
N1C C2C C19C C18C -176.0(10) . . . . ?
N1C C2C C19C C21C 3.7(16) . . . . ?
N2C C32C C33C C34C -64.0(12) . . . . ?
C1C N1C C2C C3C -176.8(10) . . . . ?
C1C N1C C2C C19C -2.7(16) . . . . ?
C1C C04A C21C C19C -0.6(18) . . . . ?
C2C N1C C1C C04A 0.1(19) . . . . ?
C2C C3C C4C C5C 158.4(11) . . . . ?
C2C C3C C17C C16C -172.8(9) . . . . ?
C2C C3C C17C C18C -12.9(11) . . . . ?
C2C C19C C21C C04A -1.8(16) . . . . ?
C3C C2C C19C C18C -1.1(11) . . . . ?
C3C C2C C19C C21C 178.6(9) . . . . ?
C3C C4C C5C C6C -151.6(10) . . . . ?
C3C C4C C5C C15C 6.2(14) . . . . ?
C3C C17C C18C C19C 12.4(11) . . . . ?
C3C C17C C18C C22C -149.8(9) . . . . ?
C4C C3C C17C C16C -10.4(15) . . . . ?
C4C C3C C17C C18C 149.4(9) . . . . ?
C4C C5C C6C C7C 151.5(10) . . . . ?
C4C C5C C15C C14C -152.3(9) . . . . ?
C4C C5C C15C C16C -7.9(15) . . . . ?
C5C C6C C7C C8C -159.7(10) . . . . ?
C5C C6C C7C C13C -3.3(14) . . . . ?
C5C C15C C16C C17C 0.6(15) . . . . ?
C5C C15C C16C C24C -140.5(10) . . . . ?
C6C C5C C15C C14C 7.1(14) . . . . ?
C6C C5C C15C C16C 151.6(9) . . . . ?
C6C C7C C8C S1C -23.5(18) . . . . ?
C6C C7C C8C C11C 151.4(11) . . . . ?
C6C C7C C13C C12C -150.6(9) . . . . ?
C6C C7C C13C C14C 12.6(14) . . . . ?
C7C C8C C11C C10C -174.2(8) . . . . ?
C7C C8C C11C C12C 0.9(11) . . . . ?
C7C C13C C14C C15C -12.1(14) . . . . ?
C7C C13C C14C C25C -148.7(9) . . . . ?
C8C S1C C9C C10C -1.0(8) . . . . ?
C8C C7C C13C C12C 13.1(10) . . . . ?
C8C C7C C13C C14C 176.3(9) . . . . ?
C8C C11C C12C C13C 6.7(10) . . . . ?
C8C C11C C12C C27C -151.9(10) . . . . ?
C9C S1C C8C C7C 174.2(10) . . . . ?
C9C S1C C8C C11C -0.6(7) . . . . ?
C9C C10C C11C C8C -2.8(12) . . . . ?
C9C C10C C11C C12C -176.0(10) . . . . ?
C10C C11C C12C C13C -179.9(11) . . . . ?
C10C C11C C12C C27C 21.5(19) . . . . ?
C11C C12C C13C C7C -12.8(10) . . . . ?
C11C C12C C13C C14C -175.3(9) . . . . ?
C11C C12C C27C C26C 158.0(10) . . . . ?
C12C C13C C14C C15C 149.8(9) . . . . ?
C12C C13C C14C C25C 13.1(14) . . . . ?
C13C C7C C8C S1C 177.2(9) . . . . ?
C13C C7C C8C C11C -8.0(10) . . . . ?
C13C C12C C27C C26C 2.5(13) . . . . ?
C13C C14C C15C C5C 2.0(15) . . . . ?
C13C C14C C15C C16C -147.9(10) . . . . ?
C13C C14C C25C C24C 145.6(9) . . . . ?
C13C C14C C25C C26C -2.7(14) . . . . ?
C14C C15C C16C C17C 149.6(9) . . . . ?
C14C C15C C16C C24C 8.5(11) . . . . ?
C14C C25C C26C C27C -7.2(14) . . . . ?
C14C C25C C26C C28C 155.1(9) . . . . ?
C15C C5C C6C C7C -6.4(14) . . . . ?
C15C C14C C25C C24C 3.9(11) . . . . ?
C15C C14C C25C C26C -144.4(9) . . . . ?
C15C C16C C17C C3C 9.0(15) . . . . ?
C15C C16C C17C C18C -149.6(9) . . . . ?
C15C C16C C24C C23C 142.4(9) . . . . ?
C15C C16C C24C C25C -6.1(11) . . . . ?
C16C C17C C18C C19C 172.7(9) . . . . ?
C16C C17C C18C C22C 10.5(14) . . . . ?
C16C C24C C25C C14C 1.2(11) . . . . ?
C16C C24C C25C C26C 147.9(9) . . . . ?
C17C C3C C4C C5C 2.4(15) . . . . ?
C17C C16C C24C C23C 1.9(15) . . . . ?
C17C C16C C24C C25C -146.6(9) . . . . ?
C17C C18C C19C C2C -6.3(10) . . . . ?
C17C C18C C19C C21C 174.1(11) . . . . ?
C17C C18C C22C C23C -0.1(13) . . . . ?
C18C C19C C21C C04A 177.8(11) . . . . ?
C18C C22C C23C C24C -8.6(13) . . . . ?
C18C C22C C23C C29C 152.8(10) . . . . ?
C19C C2C C3C C4C -150.4(11) . . . . ?
C19C C2C C3C C17C 8.3(11) . . . . ?
C19C C18C C22C C23C -156.3(10) . . . . ?
C22C C18C C19C C2C 152.8(10) . . . . ?
C22C C18C C19C C21C -26.8(19) . . . . ?
C22C C23C C24C C16C 8.0(14) . . . . ?
C22C C23C C24C C25C 151.7(9) . . . . ?
C22C C23C C29C C28C -147.8(9) . . . . ?
C22C C23C C29C C30C 18.4(16) . . . . ?
C23C C24C C25C C14C -148.0(9) . . . . ?
C23C C24C C25C C26C -1.3(15) . . . . ?
C23C C29C C30C O2C 9.0(17) . . . . ?
C23C C29C C30C N2C -169.2(9) . . . . ?
C24C C16C C17C C3C 147.2(10) . . . . ?
C24C C16C C17C C18C -11.3(14) . . . . ?
C24C C23C C29C C28C 13.9(13) . . . . ?
C24C C23C C29C C30C -179.9(9) . . . . ?
C24C C25C C26C C27C -150.1(9) . . . . ?
C24C C25C C26C C28C 12.3(14) . . . . ?
C25C C14C C15C C5C 142.5(9) . . . . ?
C25C C14C C15C C16C -7.4(11) . . . . ?
C25C C26C C27C C12C 7.3(13) . . . . ?
C25C C26C C28C C29C -10.2(13) . . . . ?
C25C C26C C28C C31C 178.7(10) . . . . ?
C26C C28C C29C C23C -2.9(14) . . . . ?
C26C C28C C29C C30C -171.9(9) . . . . ?
C26C C28C C31C O1C -6.3(18) . . . . ?
C26C C28C C31C N2C 171.8(9) . . . . ?
C27C C12C C13C C7C 149.3(9) . . . . ?
C27C C12C C13C C14C -13.3(14) . . . . ?
C27C C26C C28C C29C 151.2(9) . . . . ?
C27C C26C C28C C31C -19.9(16) . . . . ?
C28C C26C C27C C12C -153.0(9) . . . . ?
C28C C29C C30C O2C 176.9(10) . . . . ?
C28C C29C C30C N2C -1.2(10) . . . . ?
C29C C23C C24C C16C -155.8(9) . . . . ?
C29C C23C C24C C25C -12.0(13) . . . . ?
C29C C28C C31C O1C -178.4(10) . . . . ?
C29C C28C C31C N2C -0.2(11) . . . . ?
C30C N2C C31C O1C 177.7(9) . . . . ?
C30C N2C C31C C28C -0.6(10) . . . . ?
C30C N2C C32C C33C 93.8(11) . . . . ?
C31C N2C C30C O2C -177.2(9) . . . . ?
C31C N2C C30C C29C 1.1(10) . . . . ?
C31C N2C C32C C33C -83.3(11) . . . . ?
C31C C28C C29C C23C 169.9(9) . . . . ?
C31C C28C C29C C30C 0.9(10) . . . . ?
C32C N2C C30C O2C 5.3(15) . . . . ?
C32C N2C C30C C29C -176.4(8) . . . . ?
C32C N2C C31C O1C -4.7(15) . . . . ?
C32C N2C C31C C28C 177.0(8) . . . . ?
C32C C33C C34C C35C 175.3(10) . . . . ?
C33C C34C C35C C36C 179.5(10) . . . . ?
C34C C35C C36C C37C 178.5(11) . . . . ?
C35C C36C C37C C38C 177.5(13) . . . . ?
S1D C8D C11D C10D -0.4(9) . . . . ?
S1D C8D C11D C12D 178.2(5) . . . . ?
S1D C9D C10D C11D 0.2(9) . . . . ?
N1D C1D C21D C20D 1.7(19) . . . . ?
N1D C2D C3D C4D 23.7(17) . . . . ?
N1D C2D C3D C17D -175.8(9) . . . . ?
N1D C2D C19D C18D -175.4(9) . . . . ?
N1D C2D C19D C20D -1.8(14) . . . . ?
N2D C32D C33D C34D -63.6(13) . . . . ?
C1D N1D C2D C3D -177.5(10) . . . . ?
C1D N1D C2D C19D 0.5(15) . . . . ?
C2D N1D C1D C21D -0.4(17) . . . . ?
C2D C3D C4D C5D 156.4(10) . . . . ?
C2D C3D C17D C16D -171.6(8) . . . . ?
C2D C3D C17D C18D -13.2(10) . . . . ?
C2D C19D C20D C21D 2.9(15) . . . . ?
C3D C2D C19D C18D 3.0(10) . . . . ?
C3D C2D C19D C20D 176.6(8) . . . . ?
C3D C4D C5D C6D -150.3(9) . . . . ?
C3D C4D C5D C15D 11.7(12) . . . . ?
C3D C17D C18D C19D 14.8(10) . . . . ?
C3D C17D C18D C22D -149.2(8) . . . . ?
C4D C3D C17D C16D -7.0(13) . . . . ?
C4D C3D C17D C18D 151.4(8) . . . . ?
C4D C5D C6D C7D 153.3(9) . . . . ?
C4D C5D C15D C14D -151.8(8) . . . . ?
C4D C5D C15D C16D -13.0(12) . . . . ?
C5D C6D C7D C8D -156.4(9) . . . . ?
C5D C6D C7D C13D -1.4(12) . . . . ?
C5D C15D C16D C17D 4.6(13) . . . . ?
C5D C15D C16D C24D -141.0(8) . . . . ?
C6D C5D C15D C14D 12.1(11) . . . . ?
C6D C5D C15D C16D 150.9(8) . . . . ?
C6D C7D C8D S1D -27.5(16) . . . . ?
C6D C7D C8D C11D 149.5(10) . . . . ?
C6D C7D C13D C12D -148.9(8) . . . . ?
C6D C7D C13D C14D 9.3(12) . . . . ?
C7D C8D C11D C10D -178.3(7) . . . . ?
C7D C8D C11D C12D 0.3(9) . . . . ?
C7D C13D C14D C15D -6.1(11) . . . . ?
C7D C13D C14D C25D -146.6(8) . . . . ?
C8D S1D C9D C10D -0.4(7) . . . . ?
C8D C7D C13D C12D 13.7(9) . . . . ?
C8D C7D C13D C14D 171.9(7) . . . . ?
C8D C11D C12D C13D 7.7(9) . . . . ?
C8D C11D C12D C27D -153.5(10) . . . . ?
C9D S1D C8D C7D 177.5(10) . . . . ?
C9D S1D C8D C11D 0.5(6) . . . . ?
C9D C10D C11D C8D 0.1(11) . . . . ?
C9D C10D C11D C12D -177.9(9) . . . . ?
C10D C11D C12D C13D -174.2(10) . . . . ?
C10D C11D C12D C27D 24.6(17) . . . . ?
C11D C12D C13D C7D -13.8(9) . . . . ?
C11D C12D C13D C14D -172.2(7) . . . . ?
C11D C12D C27D C26D 156.6(9) . . . . ?
C12D C13D C14D C15D 150.4(8) . . . . ?
C12D C13D C14D C25D 10.0(12) . . . . ?
C13D C7D C8D S1D 174.7(8) . . . . ?
C13D C7D C8D C11D -8.3(9) . . . . ?
C13D C12D C27D C26D -2.4(12) . . . . ?
C13D C14D C15D C5D -5.1(12) . . . . ?
C13D C14D C15D C16D -149.3(7) . . . . ?
C13D C14D C25D C24D 148.6(8) . . . . ?
C13D C14D C25D C26D -3.8(12) . . . . ?
C14D C15D C16D C17D 148.9(8) . . . . ?
C14D C15D C16D C24D 3.3(9) . . . . ?
C14D C25D C26D C27D -5.3(12) . . . . ?
C14D C25D C26D C28D 156.8(8) . . . . ?
C15D C5D C6D C7D -8.9(12) . . . . ?
C15D C14D C25D C24D 5.0(9) . . . . ?
C15D C14D C25D C26D -147.4(8) . . . . ?
C15D C16D C17D C3D 5.9(13) . . . . ?
C15D C16D C17D C18D -150.7(9) . . . . ?
C15D C16D C24D C23D 144.9(8) . . . . ?
C15D C16D C24D C25D -0.4(10) . . . . ?
C16D C17D C18D C19D 173.4(8) . . . . ?
C16D C17D C18D C22D 9.4(13) . . . . ?
C16D C24D C25D C14D -2.8(9) . . . . ?
C16D C24D C25D C26D 147.8(8) . . . . ?
C17D C3D C4D C5D -2.2(13) . . . . ?
C17D C16D C24D C23D -0.2(13) . . . . ?
C17D C16D C24D C25D -145.5(8) . . . . ?
C17D C18D C19D C2D -10.4(10) . . . . ?
C17D C18D C19D C20D 177.3(10) . . . . ?
C17D C18D C22D C23D -0.4(13) . . . . ?
C18D C19D C20D C21D 174.8(11) . . . . ?
C18D C22D C23D C24D -8.3(12) . . . . ?
C18D C22D C23D C29D 151.3(9) . . . . ?
C19D C2D C3D C4D -154.6(10) . . . . ?
C19D C2D C3D C17D 5.9(10) . . . . ?
C19D C18D C22D C23D -157.7(10) . . . . ?
C19D C20D C21D C1D -2.9(18) . . . . ?
C22D C18D C19D C2D 149.1(11) . . . . ?
C22D C18D C19D C20D -23.1(18) . . . . ?
C22D C23D C24D C16D 8.6(11) . . . . ?
C22D C23D C24D C25D 148.7(8) . . . . ?
C22D C23D C29D C28D -147.9(9) . . . . ?
C22D C23D C29D C30D 19.0(14) . . . . ?
C23D C24D C25D C14D -146.7(8) . . . . ?
C23D C24D C25D C26D 3.9(13) . . . . ?
C23D C29D C30D O2D 10.8(14) . . . . ?
C23D C29D C30D N2D -172.4(8) . . . . ?
C24D C16D C17D C3D 147.5(9) . . . . ?
C24D C16D C17D C18D -9.0(13) . . . . ?
C24D C23D C29D C28D 12.8(12) . . . . ?
C24D C23D C29D C30D 179.7(8) . . . . ?
C24D C25D C26D C27D -152.2(8) . . . . ?
C24D C25D C26D C28D 10.0(12) . . . . ?
C25D C14D C15D C5D 139.0(8) . . . . ?
C25D C14D C15D C16D -5.1(9) . . . . ?
C25D C26D C27D C12D 8.4(12) . . . . ?
C25D C26D C28D C29D -12.4(12) . . . . ?
C25D C26D C28D C31D 179.1(8) . . . . ?
C26D C28D C29D C23D 1.0(14) . . . . ?
C26D C28D C29D C30D -168.1(8) . . . . ?
C26D C28D C31D O1D -7.6(14) . . . . ?
C26D C28D C31D N2D 170.0(8) . . . . ?
C27D C12D C13D C7D 151.6(8) . . . . ?
C27D C12D C13D C14D -6.9(12) . . . . ?
C27D C26D C28D C29D 147.3(10) . . . . ?
C27D C26D C28D C31D -21.3(14) . . . . ?
C28D C26D C27D C12D -149.8(9) . . . . ?
C28D C29D C30D O2D 179.4(9) . . . . ?
C28D C29D C30D N2D -3.7(9) . . . . ?
C29D C23D C24D C16D -155.0(8) . . . . ?
C29D C23D C24D C25D -14.9(11) . . . . ?
C29D C28D C31D O1D -177.8(9) . . . . ?
C29D C28D C31D N2D -0.2(9) . . . . ?
C30D N2D C31D O1D 175.3(9) . . . . ?
C30D N2D C31D C28D -2.3(10) . . . . ?
C30D N2D C32D C33D 94.5(12) . . . . ?
C31D N2D C30D O2D -179.4(8) . . . . ?
C31D N2D C30D C29D 3.7(10) . . . . ?
C31D N2D C32D C33D -83.0(12) . . . . ?
C31D C28D C29D C23D 171.4(8) . . . . ?
C31D C28D C29D C30D 2.3(9) . . . . ?
C32D N2D C30D O2D 2.8(15) . . . . ?
C32D N2D C30D C29D -174.1(8) . . . . ?
C32D N2D C31D O1D -6.9(14) . . . . ?
C32D N2D C31D C28D 175.5(8) . . . . ?
C32D C33D C34D C35D 178.5(10) . . . . ?
C33D C34D C35D C36D -176.0(11) . . . . ?
C34D C35D C36D C37D -178.9(13) . . . . ?
C35D C36D C37D C38D 179.0(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.654
_oxdiff_exptl_absorpt_empirical_full_min 0.251
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(4)
2 0.06(4)

