# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_pdas2
_database_code_depnum_ccdc_archive 'CCDC 2480804'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;University of Florida
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H23 N3 O2 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         441.53
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.9115(3)
_cell_length_b                   26.5924(9)
_cell_length_c                   10.7186(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.1250(10)
_cell_angle_gamma                90
_cell_volume                     2143.15(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.5188
_cell_measurement_theta_max      28.849
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.7899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture with PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[mo_pdas2_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 70.00 mm 
theta=   0.000 deg phi=   0.000 deg omega=   0.000 deg chi=  54.740 deg, width=
   0.500, images= 480, first=   1, secs/image=   1.000, secs/degree=   2.000, 
wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.400, temperature=   
200.0]
[mo_pdas2_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi=   0.000 deg omega= 357.720 deg chi= -44.450 deg, 
width=   0.500, images= 296, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   200.0]
[mo_pdas2_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi=  90.000 deg omega= 357.720 deg chi= -44.450 deg, 
width=   0.500, images= 296, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.402, 
temperature=   200.0]
[mo_pdas2_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi= 180.000 deg omega= 357.720 deg chi= -44.450 deg, 
width=   0.500, images= 296, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   200.0]
[mo_pdas2_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi= 270.000 deg omega= 357.720 deg chi= -44.450 deg, 
width=   0.500, images= 296, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.403, 
temperature=   200.0]
[mo_pdas2_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi= 360.000 deg omega= 268.200 deg chi=  44.450 deg, 
width=   0.500, images= 268, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.404, 
temperature=   200.0]
[mo_pdas2_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 70.00 
mm theta=  10.000 deg phi= 250.000 deg omega= 268.200 deg chi=  44.450 deg, 
width=   0.500, images= 268, first=   1, secs/image=  10.000, secs/degree=  
20.000, wavelength= 0.71073, kilovolts=  50.000, milliamps=   1.400, 
temperature=   200.0]
;
_diffrn_measurement_bruker_total_exposure_time 17680.0
_diffrn_reflns_number            45358
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         28.849
_diffrn_reflns_theta_full        28.849
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_bruker_av_norm_I  1146.813
_diffrn_reflns_bruker_number_gt  39772
_reflns_number_total             5608
_reflns_number_gt                4856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX5 V2023.9-4 (Bruker AXS, 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+0.6857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5608
_refine_ls_number_parameters     471
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 70.00011 0.0 3.1e-05 0.0 54.73995 0.5 480 1.0 0.71073 50.0 1.40007
199.99999999999997
Omega 70.00011 10.0 357.72 6.1e-05 -44.45010000000002 0.5 296 10.0 0.71073 50.0
1.402782 199.99999999999997
Omega 70.00011 10.0 357.72 90.00006 -44.45010000000002 0.5 296 10.0 0.71073
50.0 1.40221 199.99999999999997
Omega 70.00011 10.0 357.72 180.0001 -44.45010000000002 0.5 296 10.0 0.71073
50.0 1.40309 199.99999999999997
Omega 70.00011 10.0 357.72 270.0001 -44.45010000000002 0.5 296 10.0 0.71073
50.0 1.403268 199.99999999999997
Omega 70.00011 10.0 268.2 359.9999 44.4501 0.5 268 10.0 0.71073 50.0 1.40434
199.99999999999997
Omega 70.00011 10.0 268.2 250.0001 44.4501 0.5 268 10.0 0.71073 50.0 1.399794
199.99999999999997

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
C1 C 0.30648(18) 0.52869(6) 0.61515(13) 0.0260(3) Uani 0.9533(11) 1 d D . P A 1
C2 C 0.45272(17) 0.55557(5) 0.60040(12) 0.0273(2) Uani 0.9533(11) 1 d D U P A 1
H2 H 0.564419 0.539060 0.619936 0.033 Uiso 0.9533(11) 1 calc R U P A 1
C3 C 0.43987(18) 0.60520(5) 0.55849(12) 0.0274(2) Uani 0.9533(11) 1 d D . P A 1
C4 C 0.2669(3) 0.62511(8) 0.5045(2) 0.0279(4) Uani 0.9533(11) 1 d D . P A 1
C5 C 0.12103(17) 0.59965(5) 0.51950(12) 0.0280(2) Uani 0.9533(11) 1 d D . P A 1
H5 H 0.005295 0.613365 0.482577 0.034 Uiso 0.9533(11) 1 calc R U P A 1
C6 C 0.14191(16) 0.55439(4) 0.58775(11) 0.0257(2) Uani 0.9533(11) 1 d D . P A 1
C7 C 0.00429(17) 0.54176(5) 0.65413(13) 0.0305(3) Uani 0.9533(11) 1 d D . P A 1
H7A H -0.001587 0.504796 0.662896 0.037 Uiso 0.9533(11) 1 calc R U P A 1
H7B H -0.113759 0.553468 0.598211 0.037 Uiso 0.9533(11) 1 calc R U P A 1
C8 C 0.59888(18) 0.64019(5) 0.59320(15) 0.0343(3) Uani 0.9533(11) 1 d D . P A 1
H8A H 0.597210 0.660009 0.514635 0.041 Uiso 0.9533(11) 1 calc R U P A 1
H8B H 0.709343 0.619937 0.619270 0.041 Uiso 0.9533(11) 1 calc R U P A 1
C9 C 0.3735(2) 0.58791(5) 0.87557(13) 0.0326(3) Uani 0.9533(11) 1 d D U P A 1
H9 H 0.398935 0.557569 0.924676 0.039 Uiso 0.9533(11) 1 calc R U P A 1
C10 C 0.5114(2) 0.61560(6) 0.85557(13) 0.0341(3) Uani 0.9533(11) 1 d D U P A 1
H10 H 0.630476 0.604201 0.891574 0.041 Uiso 0.9533(11) 1 calc R U P A 1
C11 C 0.4766(2) 0.65998(6) 0.78315(16) 0.0328(3) Uani 0.9533(11) 1 d D U P A 1
C12 C 0.3083(2) 0.68147(7) 0.75835(19) 0.0329(4) Uani 0.9533(11) 1 d D U P A 1
H12 H 0.288066 0.715135 0.727641 0.040 Uiso 0.9533(11) 1 calc R U P A 1
C13 C 0.1706(2) 0.65373(6) 0.77851(17) 0.0323(3) Uani 0.9533(11) 1 d D U P A 1
H13 H 0.056358 0.668608 0.761062 0.039 Uiso 0.9533(11) 1 calc R U P A 1
C14 C 0.1974(2) 0.60424(5) 0.82409(13) 0.0302(3) Uani 0.9533(11) 1 d D U P A 1
C15 C 0.0473(2) 0.56678(5) 0.79549(14) 0.0362(3) Uani 0.9533(11) 1 d D . P A 1
H15A H -0.060752 0.583890 0.801950 0.043 Uiso 0.9533(11) 1 calc R U P A 1
H15B H 0.078664 0.539984 0.862917 0.043 Uiso 0.9533(11) 1 calc R U P A 1
C16 C 0.6005(2) 0.67742(6) 0.70883(15) 0.0380(3) Uani 0.9533(11) 1 d D . P A 1
H16A H 0.723035 0.679871 0.770276 0.046 Uiso 0.9533(11) 1 calc R U P A 1
H16B H 0.564037 0.711348 0.672305 0.046 Uiso 0.9533(11) 1 calc R U P A 1
C17 C 0.31817(17) 0.47752(5) 0.66275(12) 0.0282(2) Uani 0.9533(11) 1 d D . P A
1
H17 H 0.206017 0.462493 0.653580 0.034 Uiso 0.9533(11) 1 calc R U P A 1
C18 C 0.45772(18) 0.44708(5) 0.71762(12) 0.0290(3) Uani 0.721(2) 1 d D . P A 1
S19 S 0.6865(2) 0.45961(5) 0.76697(15) 0.0253(3) Uani 0.721(2) 1 d D U P A 1
C20 C 0.7314(4) 0.39848(9) 0.8317(3) 0.0277(5) Uani 0.721(2) 1 d D U P A 1
N21 N 0.5822(2) 0.37132(5) 0.81871(18) 0.0288(3) Uani 0.721(2) 1 d D . P A 1
C22 C 0.4209(3) 0.39555(8) 0.7537(3) 0.0310(5) Uani 0.721(2) 1 d D . P A 1
O23 O 0.2786(2) 0.37476(6) 0.7306(2) 0.0404(4) Uani 0.721(2) 1 d D . P A 1
C24 C 0.9078(6) 0.38489(17) 0.8833(3) 0.0388(13) Uani 0.721(2) 1 d D U P A 1
C25 C 0.5730(3) 0.32123(6) 0.87487(18) 0.0339(4) Uani 0.721(2) 1 d D . P A 1
H25A H 0.465171 0.319389 0.902913 0.041 Uiso 0.721(2) 1 calc R U P A 1
H25B H 0.677682 0.316657 0.953776 0.041 Uiso 0.721(2) 1 calc R U P A 1
C26 C 0.5681(3) 0.27906(7) 0.7796(2) 0.0432(5) Uani 0.721(2) 1 d D . P A 1
H26A H 0.457938 0.281187 0.705740 0.065 Uiso 0.721(2) 1 calc R U P A 1
H26B H 0.572622 0.246691 0.824243 0.065 Uiso 0.721(2) 1 calc R U P A 1
H26C H 0.670493 0.281927 0.747036 0.065 Uiso 0.721(2) 1 calc R U P A 1
C27 C 0.9830(5) 0.33705(13) 0.9301(4) 0.0411(7) Uani 0.721(2) 1 d D U P A 1
C28 C 1.0435(8) 0.4218(2) 0.8981(6) 0.0397(17) Uani 0.721(2) 1 d D . P A 1
N31 N 1.0452(5) 0.29869(11) 0.9686(3) 0.0565(7) Uani 0.721(2) 1 d D U P A 1
N32 N 1.1554(12) 0.4505(3) 0.9157(9) 0.0572(15) Uani 0.721(2) 1 d D U P A 1
C29 C 0.0923(2) 0.69739(6) 0.41399(17) 0.0445(4) Uani 0.9533(11) 1 d D U P A 1
H29A H 0.009744 0.678915 0.341164 0.067 Uiso 0.9533(11) 1 calc R U P A 1
H29B H 0.108085 0.731575 0.385292 0.067 Uiso 0.9533(11) 1 calc R U P A 1
H29C H 0.044083 0.698955 0.487756 0.067 Uiso 0.9533(11) 1 calc R U P A 1
O30 O 0.26025(17) 0.67219(4) 0.45450(13) 0.0373(3) Uani 0.9533(11) 1 d D U P A
1
C18B C 0.45772(18) 0.44708(5) 0.71762(12) 0.0290(3) Uani 0.232(2) 1 d D . P B 2
S19B S 0.6843(10) 0.4591(3) 0.7787(5) 0.0434(15) Uiso 0.232(2) 1 d D U P B 2
C20B C 0.7512(12) 0.3967(4) 0.8112(8) 0.031(3) Uiso 0.232(2) 1 d D U P B 2
N21B N 0.6049(7) 0.3665(2) 0.7764(5) 0.0285(13) Uiso 0.232(2) 1 d D . P B 2
C22B C 0.4396(9) 0.3916(3) 0.7248(6) 0.0224(18) Uiso 0.232(2) 1 d D . P B 2
O23B O 0.3014(8) 0.3687(2) 0.6902(5) 0.0372(14) Uiso 0.232(2) 1 d D . P B 2
C24B C 0.9209(16) 0.3839(5) 0.8874(9) 0.029(3) Uiso 0.232(2) 1 d D U P B 2
C25B C 0.6092(7) 0.3105(2) 0.7813(5) 0.0325(12) Uiso 0.232(2) 1 d D . P B 2
H25C H 0.516291 0.297223 0.703480 0.039 Uiso 0.232(2) 1 calc R U P B 2
H25D H 0.725885 0.298796 0.776718 0.039 Uiso 0.232(2) 1 calc R U P B 2
C26B C 0.5803(10) 0.2898(3) 0.9015(7) 0.0477(16) Uiso 0.232(2) 1 d D . P B 2
H26D H 0.669890 0.303504 0.979113 0.071 Uiso 0.232(2) 1 calc R U P B 2
H26E H 0.590515 0.253095 0.901299 0.071 Uiso 0.232(2) 1 calc R U P B 2
H26F H 0.461326 0.299170 0.903451 0.071 Uiso 0.232(2) 1 calc R U P B 2
C27B C 0.9497(15) 0.3325(4) 0.9404(9) 0.031(2) Uiso 0.232(2) 1 d D U P B 2
C28B C 1.057(2) 0.4221(7) 0.9083(17) 0.031(4) Uiso 0.232(2) 1 d D . P B 2
N31B N 1.0074(14) 0.2953(4) 0.9900(10) 0.048(2) Uiso 0.232(2) 1 d D U P B 2
N32B N 1.160(3) 0.4545(9) 0.922(2) 0.039(3) Uiso 0.232(2) 1 d D U P B 2
C1C C 0.482(3) 0.5409(6) 0.657(2) 0.042(5) Uiso 0.0467(11) 1 d D U P A 3
C2C C 0.565(3) 0.5820(7) 0.607(3) 0.042(7) Uiso 0.0467(11) 1 d D . P A 3
H2C H 0.686031 0.578139 0.610697 0.050 Uiso 0.0467(11) 1 calc R U P A 3
C3C C 0.484(3) 0.6241(7) 0.557(3) 0.034(7) Uiso 0.0467(11) 1 d D . P A 3
C4C C 0.298(3) 0.6186(12) 0.510(5) 0.023(11) Uiso 0.0467(11) 1 d D . P A 3
C5C C 0.201(3) 0.5818(11) 0.554(4) 0.057(9) Uiso 0.0467(11) 1 d D . P A 3
H5C H 0.075538 0.584795 0.534941 0.069 Uiso 0.0467(11) 1 calc R U P A 3
C6C C 0.295(3) 0.5399(12) 0.626(3) 0.048(11) Uiso 0.0467(11) 1 d D U P A 3
C7C C 0.201(4) 0.5163(9) 0.715(3) 0.057(8) Uiso 0.0467(11) 1 d D U P A 3
H7C1 H 0.281828 0.491291 0.772361 0.069 Uiso 0.0467(11) 1 calc R U P A 3
H7C2 H 0.094918 0.498027 0.660587 0.069 Uiso 0.0467(11) 1 calc R U P A 3
C8C C 0.578(4) 0.6742(9) 0.565(2) 0.041(7) Uiso 0.0467(11) 1 d D . P A 3
H8C1 H 0.504921 0.697230 0.497152 0.049 Uiso 0.0467(11) 1 calc R U P A 3
H8C2 H 0.693426 0.669273 0.549225 0.049 Uiso 0.0467(11) 1 calc R U P A 3
C9C C 0.446(3) 0.5987(9) 0.885(2) 0.024(4) Uiso 0.0467(11) 1 d D U P A 3
H9C H 0.496073 0.572652 0.945708 0.029 Uiso 0.0467(11) 1 calc R U P A 3
C10C C 0.562(4) 0.6301(10) 0.855(3) 0.040(5) Uiso 0.0467(11) 1 d D U P A 3
H10C H 0.685881 0.623801 0.888577 0.048 Uiso 0.0467(11) 1 calc R U P A 3
C11C C 0.500(4) 0.6708(10) 0.777(3) 0.024(5) Uiso 0.0467(11) 1 d D U P A 3
C12C C 0.316(4) 0.6786(14) 0.739(5) 0.032(5) Uiso 0.0467(11) 1 d D U P A 3
H12C H 0.268756 0.707727 0.689291 0.039 Uiso 0.0467(11) 1 calc R U P A 3
C13C C 0.201(4) 0.6455(11) 0.771(4) 0.042(5) Uiso 0.0467(11) 1 d D U P A 3
H13C H 0.078105 0.653641 0.747703 0.051 Uiso 0.0467(11) 1 calc R U P A 3
C14C C 0.262(3) 0.6001(8) 0.838(3) 0.024(4) Uiso 0.0467(11) 1 d D U P A 3
C15C C 0.141(4) 0.5549(9) 0.805(3) 0.042(7) Uiso 0.0467(11) 1 d D . P A 3
H15C H 0.017727 0.566095 0.759685 0.050 Uiso 0.0467(11) 1 calc R U P A 3
H15D H 0.141269 0.537944 0.887754 0.050 Uiso 0.0467(11) 1 calc R U P A 3
C16C C 0.610(4) 0.6984(12) 0.706(3) 0.047(10) Uiso 0.0467(11) 1 d D . P A 3
H16C H 0.737931 0.696189 0.756780 0.057 Uiso 0.0467(11) 1 calc R U P A 3
H16D H 0.576164 0.734366 0.696190 0.057 Uiso 0.0467(11) 1 calc R U P A 3
C17C C 0.589(3) 0.4992(5) 0.7180(17) 0.050(6) Uiso 0.0467(11) 1 d D U P A 3
H17C H 0.708105 0.510236 0.758158 0.060 Uiso 0.0467(11) 1 calc R U P A 3
C18C C 0.579(2) 0.4505(5) 0.7376(10) 0.030(5) Uiso 0.0467(11) 1 d D U P A 3
S19C S 0.7771(13) 0.4203(4) 0.8271(10) 0.053(3) Uiso 0.0467(11) 1 d D . P A 3
C20C C 0.676(2) 0.3625(6) 0.8165(16) 0.044(8) Uiso 0.0467(11) 1 d D . P A 3
N21C N 0.503(2) 0.3674(6) 0.7486(17) 0.038(5) Uiso 0.0467(11) 1 d D . P A 3
C22C C 0.4358(19) 0.4155(7) 0.7006(14) 0.022(4) Uiso 0.0467(11) 1 d D . P A 3
O23C O 0.281(2) 0.4212(9) 0.6381(18) 0.054(6) Uiso 0.0467(11) 1 d D . P A 3
C24C C 0.770(3) 0.3207(7) 0.8765(15) 0.053(8) Uiso 0.0467(11) 1 d D . P A 3
C25C C 0.372(4) 0.3259(11) 0.731(3) 0.065(10) Uiso 0.0467(11) 1 d D . P A 3
H25E H 0.428297 0.293929 0.717825 0.078 Uiso 0.0467(11) 1 calc R U P A 3
H25F H 0.270576 0.332302 0.650244 0.078 Uiso 0.0467(11) 1 calc R U P A 3
C26C C 0.303(6) 0.3205(17) 0.844(4) 0.072(12) Uiso 0.0467(11) 1 d D . P A 3
H26G H 0.217075 0.292765 0.827910 0.109 Uiso 0.0467(11) 1 calc R U P A 3
H26H H 0.401875 0.313409 0.923856 0.109 Uiso 0.0467(11) 1 calc R U P A 3
H26I H 0.244141 0.351785 0.856270 0.109 Uiso 0.0467(11) 1 calc R U P A 3
C27C C 0.694(5) 0.2731(9) 0.894(3) 0.077(13) Uiso 0.0467(11) 1 d D . P A 3
C28C C 0.959(3) 0.3241(16) 0.926(3) 0.047(9) Uiso 0.0467(11) 1 d D U P A 3
N31C N 0.652(5) 0.2336(10) 0.915(4) 0.071(10) Uiso 0.0467(11) 1 d D . P A 3
N32C N 1.111(3) 0.3278(18) 0.965(4) 0.076(11) Uiso 0.0467(11) 1 d D . P A 3
C29C C 0.029(3) 0.6632(15) 0.397(4) 0.055(5) Uiso 0.0467(11) 1 d D U P A 3
H29D H -0.008211 0.694717 0.349262 0.082 Uiso 0.0467(11) 1 calc R U P A 3
H29E H -0.020166 0.634692 0.339894 0.082 Uiso 0.0467(11) 1 calc R U P A 3
H29F H -0.013753 0.662382 0.473850 0.082 Uiso 0.0467(11) 1 calc R U P A 3
O30C O 0.223(3) 0.6602(10) 0.441(3) 0.045(5) Uiso 0.0467(11) 1 d D U P A 3


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
C1 C2 1.4101(18) . ?
C1 C6 1.4179(19) . ?
C1 C17 1.4460(19) . ?
C2 C3 1.3875(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(3) . ?
C3 C8 1.5152(18) . ?
C4 O30 1.357(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.3915(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5120(17) . ?
C7 C15 1.5916(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C16 1.583(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.387(2) . ?
C9 C14 1.399(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(2) . ?
C11 C16 1.516(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3969(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.506(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.3478(18) . ?
C17 H17 0.9500 . ?
C18 C22 1.477(2) . ?
C18 S19 1.753(2) . ?
S19 C20 1.760(3) . ?
C20 N21 1.353(3) . ?
C20 C24 1.380(5) . ?
N21 C22 1.406(3) . ?
N21 C25 1.473(2) . ?
C22 O23 1.208(3) . ?
C24 C28 1.427(5) . ?
C24 C27 1.428(4) . ?
C25 C26 1.509(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N31 1.152(4) . ?
C28 N32 1.138(5) . ?
C29 O30 1.4294(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18B C22B 1.486(7) . ?
C18B S19B 1.736(8) . ?
S19B C20B 1.744(11) . ?
C20B N21B 1.362(10) . ?
C20B C24B 1.380(12) . ?
N21B C22B 1.419(8) . ?
N21B C25B 1.489(7) . ?
C22B O23B 1.206(8) . ?
C24B C28B 1.446(12) . ?
C24B C27B 1.468(12) . ?
C25B C26B 1.483(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B N31B 1.149(12) . ?
C28B N32B 1.162(14) . ?
C1C C6C 1.411(16) . ?
C1C C17C 1.428(8) . ?
C1C C2C 1.460(15) . ?
C2C C3C 1.319(16) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.401(17) . ?
C3C C8C 1.518(17) . ?
C4C O30C 1.363(17) . ?
C4C C5C 1.412(18) . ?
C5C C6C 1.427(18) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.519(18) . ?
C7C C15C 1.580(19) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C C16C 1.580(19) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C C10C 1.351(18) . ?
C9C C14C 1.379(17) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.362(18) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.398(18) . ?
C11C C16C 1.516(18) . ?
C12C C13C 1.385(18) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.411(18) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.512(17) . ?
C15C H15C 0.9900 . ?
C15C H15D 0.9900 . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C17C C18C 1.319(8) . ?
C17C H17C 0.9500 . ?
C18C C22C 1.422(14) . ?
C18C S19C 1.758(14) . ?
S19C C20C 1.718(15) . ?
C20C N21C 1.345(15) . ?
C20C C24C 1.380(15) . ?
N21C C22C 1.419(15) . ?
N21C C25C 1.487(16) . ?
C22C O23C 1.211(15) . ?
C24C C28C 1.428(16) . ?
C24C C27C 1.439(15) . ?
C25C C26C 1.490(18) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C N31C 1.144(16) . ?
C28C N32C 1.142(17) . ?
C29C O30C 1.457(19) . ?
C29C H29D 0.9800 . ?
C29C H29E 0.9800 . ?
C29C H29F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.71(13) . . ?
C2 C1 C17 123.50(13) . . ?
C6 C1 C17 118.71(12) . . ?
C3 C2 C1 122.58(12) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 116.95(13) . . ?
C2 C3 C8 122.21(12) . . ?
C4 C3 C8 119.67(13) . . ?
O30 C4 C5 124.3(2) . . ?
O30 C4 C3 114.92(15) . . ?
C5 C4 C3 120.24(16) . . ?
C4 C5 C6 121.01(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.49(12) . . ?
C5 C6 C7 117.03(11) . . ?
C1 C6 C7 123.01(11) . . ?
C6 C7 C15 112.52(10) . . ?
C6 C7 H7A 109.1 . . ?
C15 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C15 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C3 C8 C16 112.36(11) . . ?
C3 C8 H8A 109.1 . . ?
C16 C8 H8A 109.1 . . ?
C3 C8 H8B 109.1 . . ?
C16 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 120.59(13) . . ?
C10 C9 H9 119.7 . . ?
C14 C9 H9 119.7 . . ?
C9 C10 C11 120.52(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.67(16) . . ?
C10 C11 C16 120.30(14) . . ?
C12 C11 C16 120.61(15) . . ?
C13 C12 C11 120.09(15) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.94(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 117.07(13) . . ?
C13 C14 C15 121.83(14) . . ?
C9 C14 C15 120.01(13) . . ?
C14 C15 C7 113.07(11) . . ?
C14 C15 H15A 109.0 . . ?
C7 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C7 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C11 C16 C8 111.77(12) . . ?
C11 C16 H16A 109.3 . . ?
C8 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C8 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C1 132.31(12) . . ?
C18 C17 H17 113.8 . . ?
C1 C17 H17 113.8 . . ?
C17 C18 C22 118.03(14) . . ?
C17 C18 S19 130.26(11) . . ?
C22 C18 S19 111.52(13) . . ?
C18 S19 C20 90.34(13) . . ?
N21 C20 C24 130.0(3) . . ?
N21 C20 S19 112.96(18) . . ?
C24 C20 S19 117.1(3) . . ?
C20 N21 C22 115.75(17) . . ?
C20 N21 C25 126.38(17) . . ?
C22 N21 C25 117.67(17) . . ?
O23 C22 N21 122.40(19) . . ?
O23 C22 C18 128.16(19) . . ?
N21 C22 C18 109.41(17) . . ?
C20 C24 C28 119.7(4) . . ?
C20 C24 C27 129.3(4) . . ?
C28 C24 C27 111.0(4) . . ?
N21 C25 C26 112.94(16) . . ?
N21 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N21 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N31 C27 C24 179.3(4) . . ?
N32 C28 C24 176.8(7) . . ?
O30 C29 H29A 109.5 . . ?
O30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 O30 C29 118.09(15) . . ?
C22B C18B S19B 105.6(4) . . ?
C18B S19B C20B 96.5(5) . . ?
N21B C20B C24B 127.1(9) . . ?
N21B C20B S19B 109.1(7) . . ?
C24B C20B S19B 122.2(8) . . ?
C20B N21B C22B 115.5(6) . . ?
C20B N21B C25B 124.9(6) . . ?
C22B N21B C25B 119.5(5) . . ?
O23B C22B N21B 121.3(7) . . ?
O23B C22B C18B 125.4(6) . . ?
N21B C22B C18B 113.3(5) . . ?
C20B C24B C28B 117.2(12) . . ?
C20B C24B C27B 117.7(11) . . ?
C28B C24B C27B 125.1(12) . . ?
C26B C25B N21B 113.2(5) . . ?
C26B C25B H25C 108.9 . . ?
N21B C25B H25C 108.9 . . ?
C26B C25B H25D 108.9 . . ?
N21B C25B H25D 108.9 . . ?
H25C C25B H25D 107.7 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N31B C27B C24B 166.2(12) . . ?
N32B C28B C24B 177(3) . . ?
C6C C1C C17C 121.6(12) . . ?
C6C C1C C2C 119.2(13) . . ?
C17C C1C C2C 118.5(11) . . ?
C3C C2C C1C 124.3(18) . . ?
C3C C2C H2C 117.9 . . ?
C1C C2C H2C 117.9 . . ?
C2C C3C C4C 112.4(18) . . ?
C2C C3C C8C 123.5(19) . . ?
C4C C3C C8C 123.6(18) . . ?
O30C C4C C3C 110.0(17) . . ?
O30C C4C C5C 123.2(19) . . ?
C3C C4C C5C 125(2) . . ?
C4C C5C C6C 118(2) . . ?
C4C C5C H5C 120.9 . . ?
C6C C5C H5C 120.9 . . ?
C1C C6C C5C 116.4(18) . . ?
C1C C6C C7C 123(2) . . ?
C5C C6C C7C 113.0(19) . . ?
C6C C7C C15C 115(2) . . ?
C6C C7C H7C1 108.6 . . ?
C15C C7C H7C1 108.6 . . ?
C6C C7C H7C2 108.6 . . ?
C15C C7C H7C2 108.6 . . ?
H7C1 C7C H7C2 107.6 . . ?
C3C C8C C16C 110.2(18) . . ?
C3C C8C H8C1 109.6 . . ?
C16C C8C H8C1 109.6 . . ?
C3C C8C H8C2 109.6 . . ?
C16C C8C H8C2 109.6 . . ?
H8C1 C8C H8C2 108.1 . . ?
C10C C9C C14C 128(2) . . ?
C10C C9C H9C 116.2 . . ?
C14C C9C H9C 116.2 . . ?
C9C C10C C11C 120(2) . . ?
C9C C10C H10C 120.1 . . ?
C11C C10C H10C 120.1 . . ?
C10C C11C C12C 115.9(19) . . ?
C10C C11C C16C 123(2) . . ?
C12C C11C C16C 119(2) . . ?
C13C C12C C11C 123(2) . . ?
C13C C12C H12C 118.6 . . ?
C11C C12C H12C 118.6 . . ?
C12C C13C C14C 121(2) . . ?
C12C C13C H13C 119.4 . . ?
C14C C13C H13C 119.4 . . ?
C9C C14C C13C 111.5(17) . . ?
C9C C14C C15C 126(2) . . ?
C13C C14C C15C 118(2) . . ?
C14C C15C C7C 111.4(18) . . ?
C14C C15C H15C 109.3 . . ?
C7C C15C H15C 109.3 . . ?
C14C C15C H15D 109.3 . . ?
C7C C15C H15D 109.3 . . ?
H15C C15C H15D 108.0 . . ?
C11C C16C C8C 109.5(19) . . ?
C11C C16C H16C 109.8 . . ?
C8C C16C H16C 109.8 . . ?
C11C C16C H16D 109.8 . . ?
C8C C16C H16D 109.8 . . ?
H16C C16C H16D 108.2 . . ?
C18C C17C C1C 141.1(14) . . ?
C18C C17C H17C 109.5 . . ?
C1C C17C H17C 109.5 . . ?
C17C C18C C22C 133.0(14) . . ?
C17C C18C S19C 116.5(12) . . ?
C22C C18C S19C 110.5(9) . . ?
C20C S19C C18C 93.2(8) . . ?
N21C C20C C24C 129.8(16) . . ?
N21C C20C S19C 108.9(11) . . ?
C24C C20C S19C 121.2(14) . . ?
C20C N21C C22C 119.1(13) . . ?
C20C N21C C25C 123.6(18) . . ?
C22C N21C C25C 117.1(17) . . ?
O23C C22C N21C 120.8(17) . . ?
O23C C22C C18C 130.9(18) . . ?
N21C C22C C18C 108.3(11) . . ?
C20C C24C C28C 118(2) . . ?
C20C C24C C27C 126(2) . . ?
C28C C24C C27C 116(2) . . ?
N21C C25C C26C 113(2) . . ?
N21C C25C H25E 109.1 . . ?
C26C C25C H25E 109.1 . . ?
N21C C25C H25F 109.1 . . ?
C26C C25C H25F 109.1 . . ?
H25E C25C H25F 107.8 . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
N31C C27C C24C 173(4) . . ?
N32C C28C C24C 178(5) . . ?
O30C C29C H29D 109.5 . . ?
O30C C29C H29E 109.5 . . ?
H29D C29C H29E 109.5 . . ?
O30C C29C H29F 109.5 . . ?
H29D C29C H29F 109.5 . . ?
H29E C29C H29F 109.5 . . ?
C4C O30C C29C 117(2) . . ?

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
C6 C1 C2 C3 -1.1(2) . . . . ?
C17 C1 C2 C3 -177.90(12) . . . . ?
C1 C2 C3 C4 -12.9(2) . . . . ?
C1 C2 C3 C8 154.65(13) . . . . ?
C2 C3 C4 O30 -174.53(15) . . . . ?
C8 C3 C4 O30 17.6(3) . . . . ?
C2 C3 C4 C5 13.4(3) . . . . ?
C8 C3 C4 C5 -154.48(16) . . . . ?
O30 C4 C5 C6 -171.12(17) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -14.6(2) . . . . ?
C4 C5 C6 C7 151.96(15) . . . . ?
C2 C1 C6 C5 14.91(18) . . . . ?
C17 C1 C6 C5 -168.17(12) . . . . ?
C2 C1 C6 C7 -150.79(12) . . . . ?
C17 C1 C6 C7 26.14(19) . . . . ?
C5 C6 C7 C15 -84.44(14) . . . . ?
C1 C6 C7 C15 81.46(15) . . . . ?
C2 C3 C8 C16 -101.55(14) . . . . ?
C4 C3 C8 C16 65.68(18) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 C12 14.6(2) . . . . ?
C9 C10 C11 C16 -151.89(14) . . . . ?
C10 C11 C12 C13 -14.5(2) . . . . ?
C16 C11 C12 C13 151.95(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C9 13.8(2) . . . . ?
C12 C13 C14 C15 -154.22(15) . . . . ?
C10 C9 C14 C13 -13.73(19) . . . . ?
C10 C9 C14 C15 154.54(13) . . . . ?
C13 C14 C15 C7 81.90(17) . . . . ?
C9 C14 C15 C7 -85.80(16) . . . . ?
C6 C7 C15 C14 9.45(17) . . . . ?
C10 C11 C16 C8 65.80(18) . . . . ?
C12 C11 C16 C8 -100.30(17) . . . . ?
C3 C8 C16 C11 16.51(17) . . . . ?
C2 C1 C17 C18 10.0(2) . . . . ?
C6 C1 C17 C18 -166.73(14) . . . . ?
C1 C17 C18 C22 -179.05(17) . . . . ?
C1 C17 C18 S19 6.3(2) . . . . ?
C17 C18 S19 C20 175.39(16) . . . . ?
C22 C18 S19 C20 0.49(18) . . . . ?
C18 S19 C20 N21 -1.3(2) . . . . ?
C18 S19 C20 C24 176.9(2) . . . . ?
C24 C20 N21 C22 -176.1(3) . . . . ?
S19 C20 N21 C22 1.8(3) . . . . ?
C24 C20 N21 C25 9.2(5) . . . . ?
S19 C20 N21 C25 -172.92(17) . . . . ?
C20 N21 C22 O23 176.7(3) . . . . ?
C25 N21 C22 O23 -8.1(4) . . . . ?
C20 N21 C22 C18 -1.4(3) . . . . ?
C25 N21 C22 C18 173.82(18) . . . . ?
C17 C18 C22 O23 6.8(4) . . . . ?
S19 C18 C22 O23 -177.6(3) . . . . ?
C17 C18 C22 N21 -175.22(16) . . . . ?
S19 C18 C22 N21 0.4(2) . . . . ?
N21 C20 C24 C28 -174.0(3) . . . . ?
S19 C20 C24 C28 8.1(4) . . . . ?
N21 C20 C24 C27 4.6(5) . . . . ?
S19 C20 C24 C27 -173.3(3) . . . . ?
C20 N21 C25 C26 -95.7(3) . . . . ?
C22 N21 C25 C26 89.7(2) . . . . ?
C5 C4 O30 C29 -0.2(3) . . . . ?
C3 C4 O30 C29 -171.91(16) . . . . ?
C22B C18B S19B C20B 0.0(2) . . . . ?
C18B S19B C20B N21B 0.2(3) . . . . ?
C18B S19B C20B C24B -166.5(5) . . . . ?
C24B C20B N21B C22B 165.5(5) . . . . ?
S19B C20B N21B C22B -0.4(5) . . . . ?
C24B C20B N21B C25B -18.3(8) . . . . ?
S19B C20B N21B C25B 175.8(5) . . . . ?
C20B N21B C22B O23B 179.7(5) . . . . ?
C25B N21B C22B O23B 3.3(8) . . . . ?
C20B N21B C22B C18B 0.4(6) . . . . ?
C25B N21B C22B C18B -176.0(4) . . . . ?
S19B C18B C22B O23B -179.5(5) . . . . ?
S19B C18B C22B N21B -0.2(4) . . . . ?
N21B C20B C24B C28B 178.2(8) . . . . ?
S19B C20B C24B C28B -17.6(6) . . . . ?
N21B C20B C24B C27B -1.6(7) . . . . ?
S19B C20B C24B C27B 162.6(4) . . . . ?
C20B N21B C25B C26B 97.8(6) . . . . ?
C22B N21B C25B C26B -86.2(6) . . . . ?
C20B C24B C27B N31B 174(2) . . . . ?
C28B C24B C27B N31B -6(2) . . . . ?
C6C C1C C2C C3C 14(5) . . . . ?
C17C C1C C2C C3C -175(2) . . . . ?
C1C C2C C3C C4C -23(5) . . . . ?
C1C C2C C3C C8C 150(3) . . . . ?
C2C C3C C4C O30C -170(4) . . . . ?
C8C C3C C4C O30C 17(6) . . . . ?
C2C C3C C4C C5C 24(6) . . . . ?
C8C C3C C4C C5C -148(4) . . . . ?
O30C C4C C5C C6C -180(4) . . . . ?
C3C C4C C5C C6C -16(7) . . . . ?
C17C C1C C6C C5C -174(3) . . . . ?
C2C C1C C6C C5C -4(5) . . . . ?
C17C C1C C6C C7C 39(4) . . . . ?
C2C C1C C6C C7C -151(3) . . . . ?
C4C C5C C6C C1C 5(6) . . . . ?
C4C C5C C6C C7C 155(4) . . . . ?
C1C C6C C7C C15C 98(3) . . . . ?
C5C C6C C7C C15C -50(4) . . . . ?
C2C C3C C8C C16C -79(4) . . . . ?
C4C C3C C8C C16C 92(4) . . . . ?
C14C C9C C10C C11C 5(2) . . . . ?
C9C C10C C11C C12C 4(2) . . . . ?
C9C C10C C11C C16C -161(3) . . . . ?
C10C C11C C12C C13C -4(5) . . . . ?
C16C C11C C12C C13C 161(4) . . . . ?
C11C C12C C13C C14C -4(6) . . . . ?
C10C C9C C14C C13C -12(4) . . . . ?
C10C C9C C14C C15C 143(3) . . . . ?
C12C C13C C14C C9C 11(5) . . . . ?
C12C C13C C14C C15C -146(4) . . . . ?
C9C C14C C15C C7C -50(4) . . . . ?
C13C C14C C15C C7C 104(3) . . . . ?
C6C C7C C15C C14C -29(4) . . . . ?
C10C C11C C16C C8C 90(3) . . . . ?
C12C C11C C16C C8C -74(4) . . . . ?
C3C C8C C16C C11C -13(3) . . . . ?
C6C C1C C17C C18C 20(2) . . . . ?
C2C C1C C17C C18C -150(2) . . . . ?
C1C C17C C18C C22C -0.5(8) . . . . ?
C1C C17C C18C S19C 179.6(5) . . . . ?
C17C C18C S19C C20C -179.9(4) . . . . ?
C22C C18C S19C C20C 0.2(3) . . . . ?
C18C S19C C20C N21C -0.1(3) . . . . ?
C18C S19C C20C C24C -177.7(11) . . . . ?
C24C C20C N21C C22C 177.3(13) . . . . ?
S19C C20C N21C C22C -0.1(6) . . . . ?
C24C C20C N21C C25C 3(2) . . . . ?
S19C C20C N21C C25C -174.4(19) . . . . ?
C20C N21C C22C O23C 179.3(6) . . . . ?
C25C N21C C22C O23C -6(2) . . . . ?
C20C N21C C22C C18C 0.3(8) . . . . ?
C25C N21C C22C C18C 174.9(17) . . . . ?
C17C C18C C22C O23C 0.9(7) . . . . ?
S19C C18C C22C O23C -179.2(7) . . . . ?
C17C C18C C22C N21C 179.8(6) . . . . ?
S19C C18C C22C N21C -0.3(5) . . . . ?
N21C C20C C24C C28C 171.0(13) . . . . ?
S19C C20C C24C C28C -11.9(12) . . . . ?
N21C C20C C24C C27C -9.0(12) . . . . ?
S19C C20C C24C C27C 168.1(11) . . . . ?
C20C N21C C25C C26C 83(3) . . . . ?
C22C N21C C25C C26C -91(3) . . . . ?
C3C C4C O30C C29C -174(4) . . . . ?
C5C C4C O30C C29C -7(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 2 0.057
-3 3 -2 0.134
-1 -2 -2 0.045
-1 -1 0 0.047
-1 4 -1 0.199
0 -2 1 0.164
0 1 0 0.23
0 -1 0 0.22
0 -1 -4 0.04
0 1 3 0.03
1 2 2 0.021
1 -1 1 0.102
1 1 0 0.038
4 3 -3 0.063

