# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_t-bu-btz_auto
_database_code_depnum_ccdc_archive 'CCDC 2440642'
loop_
_audit_author_name
_audit_author_address
'Masato Morita'
;Ibaraki University
Japan
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N S'
_chemical_formula_sum            'C19 H17 N S'
_chemical_formula_weight         291.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H17NS
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0381(3)
_cell_length_b                   9.7302(2)
_cell_length_c                   10.2613(4)
_cell_angle_alpha                101.159(2)
_cell_angle_beta                 110.509(3)
_cell_angle_gamma                108.369(3)
_cell_volume                     753.79(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.8140
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 -14 0.1906
-6 8 -10 0.1622
-12 8 0 0.1618
-1 -5 14 0.1827
10 -9 4 0.1657
1 -11 -4 0.1552
8 -5 -12 0.2377
0 11 3 0.1251
-5 -10 6 0.1235
4 11 -3 0.1507
10 3 0 0.2050
-6 -3 -5 0.1645
0 3 12 0.1616
11 2 -8 0.2253
13 -4 -4 0.2031
11 -10 -1 0.1798
12 -8 -6 0.2082
9 -11 4 0.1673
2 -13 5 0.1440
6 -13 -1 0.1841
-2 13 -5 0.1392
-9 7 11 0.2107

_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.281
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
2.1806 4.4589 -14.1862 0.0604 0.5715 0.8184
-5.6656 8.1618 -9.6021 0.0998 0.9471 0.3049
-11.6584 8.3078 0.2098 0.0951 0.9037 -0.4175
-0.7563 -5.3070 13.7678 -0.0698 -0.6614 -0.7468
10.0972 -8.8070 3.6105 -0.1033 -0.9812 0.1632
0.8398 -11.0809 -3.5588 0.9361 -0.1992 0.2900
7.6864 -4.5580 -12.3383 0.3333 -0.0709 0.9402
-0.3710 11.2010 2.8894 -0.9496 0.2021 -0.2397
-5.2815 -10.0410 5.7263 0.8908 -0.1896 -0.4129
3.6871 10.9204 -3.1807 -0.9543 0.2031 0.2190
9.5783 2.9669 -0.2296 -0.8301 -0.4791 0.2853
-6.3552 -3.3746 -5.1238 0.8609 0.4968 0.1095
-0.2803 2.9761 11.5006 -0.6514 -0.3758 -0.6592
11.4939 1.6318 -7.5124 -0.5707 -0.3294 0.7521
12.7270 -4.3502 -4.4298 -0.3065 -0.6884 0.6574
11.0497 -10.0454 -0.6426 0.0941 -0.8962 0.4336
11.9226 -7.7810 -6.0275 0.0701 -0.6667 0.7421
8.8447 -10.8143 4.3236 0.1038 -0.9897 0.0984
1.6275 -13.4113 5.0754 0.7350 -0.6621 -0.1462
5.6626 -13.1588 -1.3051 0.7025 -0.6328 0.3256
-1.7795 13.4546 -4.8650 -0.7367 0.6637 0.1297
-9.2397 6.5042 10.6017 -0.3177 0.2860 -0.9040

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  76.00   0.50    0.50    --  -13.20  55.00-150.00  158
  2  ω    -83.00 -57.00   0.50    0.50    --  -13.20  55.00  90.00   52
  3  ω    -38.00  67.00   0.50    0.50    --  -13.20  55.00  90.00  210
  4  ω    -34.00  66.00   0.50    0.50    --  -13.20  55.00 -30.00  200
  5  ω    -97.00 -72.00   0.50    0.50    --  -13.20  46.00 120.00   50
  6  ω    -57.00  68.00   0.50    0.50    --  -13.20  46.00 120.00  250
  7  ω    -17.00  73.00   0.50    0.50    --  -13.20  28.00 -30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0637283000
_diffrn_orient_matrix_UB_12      -0.0770175000
_diffrn_orient_matrix_UB_13      -0.0382599000
_diffrn_orient_matrix_UB_21      -0.0592550000
_diffrn_orient_matrix_UB_22      0.0266575000
_diffrn_orient_matrix_UB_23      -0.0410173000
_diffrn_orient_matrix_UB_31      0.0303939000
_diffrn_orient_matrix_UB_32      -0.0062151000
_diffrn_orient_matrix_UB_33      -0.0549683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3155
_reflns_number_total             3459
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0962
_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:
 C19(H19), C5(H5), C4(H4), C18(H18), C16(H16), C17(H17), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_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
S12 S 0.76081(4) 0.71893(3) 0.08901(3) 0.02400(10) Uani 1 1 d . . . . .
N15 N 0.92427(13) 0.81611(12) 0.37720(11) 0.0247(2) Uani 1 1 d . . . . .
C6 C 0.31376(15) 0.51476(13) 0.27242(13) 0.0227(2) Uani 1 1 d . . . . .
C11 C 0.77206(15) 0.73387(13) 0.26552(14) 0.0228(2) Uani 1 1 d . . . . .
C3 C -0.01916(14) 0.35376(12) 0.25032(12) 0.0188(2) Uani 1 1 d . . . . .
C13 C 0.98057(15) 0.83696(13) 0.17233(13) 0.0210(2) Uani 1 1 d . . . . .
C14 C 1.04514(15) 0.87683(13) 0.32654(13) 0.0215(2) Uani 1 1 d . . . . .
C2 C -0.20050(14) 0.26653(13) 0.23651(13) 0.0205(2) Uani 1 1 d . . . . .
C21 C -0.23711(16) 0.09700(14) 0.21815(15) 0.0268(3) Uani 1 1 d . . . . .
H21A H -0.227554 0.049122 0.129956 0.040 Uiso 1 1 calc R U . . .
H21B H -0.354676 0.042466 0.207097 0.040 Uiso 1 1 calc R U . . .
H21C H -0.152456 0.091214 0.305676 0.040 Uiso 1 1 calc R U . . .
C9 C 0.47985(16) 0.59305(14) 0.27665(14) 0.0257(3) Uani 1 1 d . . . . .
C10 C 0.61652(16) 0.65828(14) 0.27691(14) 0.0268(3) Uani 1 1 d . . . . .
C19 C 1.08692(17) 0.89211(15) 0.10627(14) 0.0274(3) Uani 1 1 d . . . . .
H19 H 1.042333 0.864866 0.001764 0.033 Uiso 1 1 calc R U . . .
C5 C 0.28287(15) 0.39666(15) 0.33099(14) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.374724 0.369423 0.378572 0.033 Uiso 1 1 calc R U . . .
C4 C 0.11939(15) 0.31858(14) 0.32046(14) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.101475 0.239202 0.362078 0.032 Uiso 1 1 calc R U . . .
C18 C 1.25970(17) 0.98796(16) 0.19870(16) 0.0316(3) Uani 1 1 d . . . . .
H18 H 1.335083 1.027540 0.156723 0.038 Uiso 1 1 calc R U . . .
C16 C 1.22092(16) 0.97364(15) 0.41757(14) 0.0280(3) Uani 1 1 d . . . . .
H16 H 1.266786 1.001320 0.522172 0.034 Uiso 1 1 calc R U . . .
C17 C 1.32596(16) 1.02792(16) 0.35210(15) 0.0307(3) Uani 1 1 d . . . . .
H17 H 1.445506 1.093660 0.412527 0.037 Uiso 1 1 calc R U . . .
C8 C 0.01491(16) 0.47453(15) 0.19538(16) 0.0298(3) Uani 1 1 d . . . . .
H8 H -0.076435 0.502881 0.149141 0.036 Uiso 1 1 calc R U . . .
C20 C -0.34193(16) 0.26999(16) 0.10204(16) 0.0331(3) Uani 1 1 d . . . . .
H20A H -0.331064 0.375954 0.117163 0.050 Uiso 1 1 calc R U . . .
H20B H -0.456596 0.204175 0.089951 0.050 Uiso 1 1 calc R U . . .
H20C H -0.328577 0.232043 0.013001 0.050 Uiso 1 1 calc R U . . .
C7 C 0.17762(17) 0.55423(16) 0.20620(16) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.196641 0.636439 0.168196 0.038 Uiso 1 1 calc R U . . .
C1 C -0.21119(18) 0.34119(16) 0.37702(16) 0.0351(3) Uani 1 1 d . . . . .
H1A H -0.125840 0.333747 0.462896 0.053 Uiso 1 1 calc R U . . .
H1B H -0.328150 0.287674 0.367663 0.053 Uiso 1 1 calc R U . . .
H1C H -0.186408 0.449864 0.390294 0.053 Uiso 1 1 calc R U . . .


_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
S12 C11 1.7526(12) . ?
S12 C13 1.7284(12) . ?
N15 C11 1.3011(16) . ?
N15 C14 1.3867(14) . ?
C6 C9 1.4340(16) . ?
C6 C5 1.3937(17) . ?
C6 C7 1.3915(17) . ?
C11 C10 1.4239(16) . ?
C3 C2 1.5300(15) . ?
C3 C4 1.3918(16) . ?
C3 C8 1.3941(16) . ?
C13 C14 1.4027(17) . ?
C13 C19 1.3941(16) . ?
C14 C16 1.4001(16) . ?
C2 C21 1.5357(16) . ?
C2 C20 1.5324(17) . ?
C2 C1 1.5337(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 C10 1.1965(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.3820(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.3860(16) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3783(18) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.3821(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C13 S12 C11 88.64(5) . . ?
C11 N15 C14 109.75(10) . . ?
C5 C6 C9 121.64(11) . . ?
C7 C6 C9 119.98(11) . . ?
C7 C6 C5 118.36(11) . . ?
N15 C11 S12 116.48(9) . . ?
N15 C11 C10 124.98(11) . . ?
C10 C11 S12 118.54(9) . . ?
C4 C3 C2 121.78(10) . . ?
C4 C3 C8 117.11(10) . . ?
C8 C3 C2 121.10(10) . . ?
C14 C13 S12 109.56(9) . . ?
C19 C13 S12 128.74(10) . . ?
C19 C13 C14 121.70(11) . . ?
N15 C14 C13 115.57(10) . . ?
N15 C14 C16 124.74(11) . . ?
C16 C14 C13 119.69(11) . . ?
C3 C2 C21 110.63(9) . . ?
C3 C2 C20 111.41(10) . . ?
C3 C2 C1 109.07(9) . . ?
C20 C2 C21 107.74(10) . . ?
C20 C2 C1 108.98(11) . . ?
C1 C2 C21 108.95(10) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 C6 178.49(14) . . ?
C9 C10 C11 175.63(14) . . ?
C13 C19 H19 121.3 . . ?
C18 C19 C13 117.42(12) . . ?
C18 C19 H19 121.3 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.61(11) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.54(11) . . ?
C5 C4 H4 119.2 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.54(11) . . ?
C17 C18 H18 119.2 . . ?
C14 C16 H16 120.7 . . ?
C17 C16 C14 118.55(12) . . ?
C17 C16 H16 120.7 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.10(12) . . ?
C16 C17 H17 119.4 . . ?
C3 C8 H8 119.0 . . ?
C7 C8 C3 121.95(11) . . ?
C7 C8 H8 119.0 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.38(11) . . ?
C8 C7 H7 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
S12 C13 C14 N15 -0.14(13) . . . . ?
S12 C13 C14 C16 -179.37(10) . . . . ?
S12 C13 C19 C18 178.88(10) . . . . ?
N15 C14 C16 C17 -178.84(12) . . . . ?
C6 C5 C4 C3 0.7(2) . . . . ?
C11 S12 C13 C14 0.61(9) . . . . ?
C11 S12 C13 C19 -178.25(12) . . . . ?
C11 N15 C14 C13 -0.63(15) . . . . ?
C11 N15 C14 C16 178.55(12) . . . . ?
C3 C8 C7 C6 0.4(2) . . . . ?
C13 S12 C11 N15 -1.07(10) . . . . ?
C13 S12 C11 C10 178.14(10) . . . . ?
C13 C14 C16 C17 0.31(19) . . . . ?
C13 C19 C18 C17 0.2(2) . . . . ?
C14 N15 C11 S12 1.15(13) . . . . ?
C14 N15 C11 C10 -178.00(11) . . . . ?
C14 C13 C19 C18 0.15(18) . . . . ?
C14 C16 C17 C18 0.0(2) . . . . ?
C2 C3 C4 C5 179.16(11) . . . . ?
C2 C3 C8 C7 -179.70(12) . . . . ?
C9 C6 C5 C4 -177.46(12) . . . . ?
C9 C6 C7 C8 176.94(13) . . . . ?
C19 C13 C14 N15 178.81(11) . . . . ?
C19 C13 C14 C16 -0.41(18) . . . . ?
C19 C18 C17 C16 -0.3(2) . . . . ?
C5 C6 C7 C8 -1.9(2) . . . . ?
C4 C3 C2 C21 -33.99(15) . . . . ?
C4 C3 C2 C20 -153.81(12) . . . . ?
C4 C3 C2 C1 85.84(14) . . . . ?
C4 C3 C8 C7 1.6(2) . . . . ?
C8 C3 C2 C21 147.32(12) . . . . ?
C8 C3 C2 C20 27.50(16) . . . . ?
C8 C3 C2 C1 -92.85(14) . . . . ?
C8 C3 C4 C5 -2.10(19) . . . . ?
C7 C6 C5 C4 1.4(2) . . . . ?

_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_t-bu-btz_poly_auto
_database_code_depnum_ccdc_archive 'CCDC 2440643'
loop_
_audit_author_name
_audit_author_address
'Masato Morita'
;Ibaraki University
Japan
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N S'
_chemical_formula_sum            'C19 H17 N S'
_chemical_formula_weight         291.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H17NS
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7329(7)
_cell_length_b                   18.9012(4)
_cell_length_c                   37.5680(14)
_cell_angle_alpha                90
_cell_angle_beta                 119.535(5)
_cell_angle_gamma                90
_cell_volume                     10955.5(8)
_cell_formula_units_Z            28
_cell_measurement_reflns_used    34821
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.7280
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            98966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_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   -103.00  76.00   0.50   14.12    --  -13.20  55.00 120.00  358
  2  ω    -71.00  69.00   0.50   14.12    --  -13.20  37.00 150.00  280
  3  ω    -43.00 -17.00   0.50   14.12    --  -13.20  28.00  60.00   52
  4  ω    -35.00   1.00   0.50   14.12    --  -13.20   9.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042146000
_diffrn_orient_matrix_UB_12      -0.0368856000
_diffrn_orient_matrix_UB_13      0.0039831000
_diffrn_orient_matrix_UB_21      0.0031625000
_diffrn_orient_matrix_UB_22      -0.0057694000
_diffrn_orient_matrix_UB_23      -0.0178771000
_diffrn_orient_matrix_UB_31      0.0456699000
_diffrn_orient_matrix_UB_32      0.0038162000
_diffrn_orient_matrix_UB_33      0.0116465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13494
_reflns_number_total             25101
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         25101
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+8.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2249
_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. Restrained distances
 C01C-C03Z \\sim C01C-C1
 with sigma of 0.02
 C01C-C041 \\sim C01C-C2
 with sigma of 0.02
 C01C-C043 \\sim C01C-C0
 with sigma of 0.02
 C02E-C03Y \\sim C02E-C3
 with sigma of 0.02
 C02E-C040 \\sim C02E-C5
 with sigma of 0.02
 C02E-C042 \\sim C02E-C4
 with sigma of 0.02
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C03Z)=Sof(H03D)=Sof(H03E)=Sof(H03F)=Sof(C041)=Sof(H04G)=Sof(H04H)=
 Sof(H04I)=Sof(C043)=Sof(H04J)=Sof(H04K)=Sof(H04L)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C03Y)=Sof(H03A)=Sof(H03B)=Sof(H03C)=Sof(C040)=Sof(H04A)=Sof(H04B)=
 Sof(H04C)=Sof(C042)=Sof(H04D)=Sof(H04E)=Sof(H04F)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00T(H00T), C00X(H00X), C018(H018), C01D(H01D), C01F(H01F),
 C01H(H01H), C01I(H01I), C01O(H01O), C01Q(H01Q), C01R(H01R), C01X(H01X),
 C01Z(H01Z), C020(H020), C027(H027), C028(H028), C029(H029), C02B(H02B),
 C02C(H02C), C02F(H02F), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03G),
 C03C(H03Z), C03D(H03T), C03E(H8), C03F(H03U), C03G(H9), C03H(H03), C03I(H1),
 C03J(H10)
4.b Idealised Me refined as rotating group:
 C03B(H03Q,H03R,H03S), C03K(H2,H,HA), C03L(H03H,H03I,H03J), C03M(H5,HB,HC),
 C03N(H03V,H03W,H03X), C03O(H3,HD,HE), C03P(H6,HF,HG), C03Q(H03K,H03L,H03M),
 C03R(H4,HH,HI), C03S(H7,HJ,HK), C03T(H03Y,HL,HM), C03U(H11,HN,HO), C03V(H12,HP,
 HQ), C03W(H03N,H03O,H03P), C03X(H13,HR,HS), C03Y(H03A,H03B,H03C), C03Z(H03D,
 H03E,H03F), C040(H04A,H04B,H04C), C041(H04G,H04H,H04I), C042(H04D,H04E,H04F),
 C043(H04J,H04K,H04L), C0(H0A,H0B,H0C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_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
S001 S -0.33156(4) 0.54608(3) 0.04551(2) 0.03481(16) Uani 1 1 d . . . . .
S002 S 0.81215(4) 0.54329(3) 0.33313(2) 0.03630(16) Uani 1 1 d . . . . .
S003 S 0.25470(4) 0.52829(3) 0.19676(2) 0.03708(16) Uani 1 1 d . . . . .
S004 S 0.47285(4) 0.45145(3) 0.23948(2) 0.03566(16) Uani 1 1 d . . . . .
S005 S 1.04017(4) 0.45887(3) 0.37882(2) 0.04054(17) Uani 1 1 d . . . . .
S006 S -0.11042(4) 0.46823(3) 0.09041(2) 0.03930(17) Uani 1 1 d . . . . .
S007 S 1.39186(4) 0.53902(3) 0.47942(2) 0.04243(18) Uani 1 1 d . . . . .
N008 N 0.23506(13) 0.66443(10) 0.19058(6) 0.0337(5) Uani 1 1 d . . . . .
N009 N 0.48733(13) 0.31427(10) 0.23987(6) 0.0362(5) Uani 1 1 d . . . . .
N00A N 0.80849(13) 0.67996(10) 0.34040(6) 0.0360(5) Uani 1 1 d . . . . .
N00B N -0.09485(13) 0.33148(11) 0.09258(6) 0.0368(5) Uani 1 1 d . . . . .
N00C N 1.04712(13) 0.32196(11) 0.37389(7) 0.0386(5) Uani 1 1 d . . . . .
N00D N -0.33975(13) 0.68302(10) 0.04951(7) 0.0378(5) Uani 1 1 d . . . . .
N00E N 1.37274(13) 0.67557(11) 0.47429(6) 0.0383(5) Uani 1 1 d . . . . .
C00F C 0.28898(15) 0.61412(12) 0.19497(7) 0.0313(5) Uani 1 1 d . . . . .
C00G C 0.04843(15) 0.35805(12) 0.23713(7) 0.0295(5) Uani 1 1 d . . . . .
C00H C 0.67591(15) 0.62729(11) 0.19498(7) 0.0290(5) Uani 1 1 d . . . . .
C00I C 0.43693(15) 0.36468(12) 0.23891(7) 0.0328(5) Uani 1 1 d . . . . .
C00J C 0.99853(16) 0.37320(13) 0.37392(7) 0.0343(5) Uani 1 1 d . . . . .
C00K C 0.61403(15) 0.35834(12) 0.37581(7) 0.0318(5) Uani 1 1 d . . . . .
C00L C 1.81448(14) 0.63339(11) 0.47972(7) 0.0270(5) Uani 1 1 d . . . . .
C00M C 0.09481(14) 0.64204(11) 0.04855(7) 0.0276(5) Uani 1 1 d . . . . .
C00N C 0.85542(16) 0.62833(12) 0.33886(7) 0.0332(5) Uani 1 1 d . . . . .
C00O C 0.16127(15) 0.63639(12) 0.18867(7) 0.0320(5) Uani 1 1 d . . . . .
C00P C 0.51837(15) 0.62695(12) 0.19679(8) 0.0327(5) Uani 1 1 d . . . . .
C00Q C 0.73206(15) 0.65355(12) 0.33662(7) 0.0319(5) Uani 1 1 d . . . . .
C00R C 0.13516(15) 0.32075(12) 0.20654(7) 0.0348(5) Uani 1 1 d . . . . .
H00R H 0.139252 0.296244 0.185483 0.042 Uiso 1 1 calc R U . . .
C00S C 0.56552(14) 0.41682(12) 0.24175(7) 0.0313(5) Uani 1 1 d . . . . .
C00T C 0.08395(15) 0.68029(13) 0.07754(7) 0.0342(5) Uani 1 1 d . . . . .
H00T H 0.131560 0.706358 0.097842 0.041 Uiso 1 1 calc R U . . .
C00U C -0.29181(15) 0.63197(12) 0.04864(7) 0.0318(5) Uani 1 1 d . . . . .
C00V C -0.14663(15) 0.38190(13) 0.08999(7) 0.0325(5) Uani 1 1 d . . . . .
C00W C -0.42140(15) 0.58174(12) 0.04515(7) 0.0304(5) Uani 1 1 d . . . . .
C00X C 0.66797(15) 0.66100(12) 0.22615(7) 0.0342(5) Uani 1 1 d . . . . .
H00X H 0.717004 0.684478 0.247271 0.041 Uiso 1 1 calc R U . . .
C00Y C -0.06432(15) 0.64274(12) 0.04842(8) 0.0319(5) Uani 1 1 d . . . . .
C00Z C -0.02012(15) 0.35948(13) 0.09535(7) 0.0319(5) Uani 1 1 d . . . . .
C010 C 0.15968(15) 0.56280(12) 0.19174(7) 0.0308(5) Uani 1 1 d . . . . .
C011 C 1.23967(15) 0.64114(12) 0.33693(7) 0.0309(5) Uani 1 1 d . . . . .
C012 C 0.20787(15) 0.35495(12) 0.23758(8) 0.0332(5) Uani 1 1 d . . . . .
C47 C 0.37026(16) 0.62357(13) 0.19692(7) 0.0355(6) Uani 1 1 d . . . . .
C014 C 0.72204(15) 0.57984(12) 0.33251(7) 0.0311(5) Uani 1 1 d . . . . .
C015 C -0.53235(15) 0.36642(12) 0.09089(7) 0.0298(5) Uani 1 1 d . . . . .
C016 C 0.76989(16) 0.36038(12) 0.37262(8) 0.0357(6) Uani 1 1 d . . . . .
C017 C 0.56105(15) 0.34279(12) 0.24180(7) 0.0336(5) Uani 1 1 d . . . . .
C018 C 0.00614(16) 0.68135(13) 0.07759(7) 0.0358(6) Uani 1 1 d . . . . .
H018 H 0.000604 0.708380 0.097500 0.043 Uiso 1 1 calc R U . . .
C49 C 0.91642(16) 0.36484(13) 0.37142(8) 0.0374(6) Uani 1 1 d . . . . .
C01A C 1.65589(15) 0.63597(12) 0.48028(7) 0.0319(5) Uani 1 1 d . . . . .
C01B C -0.41402(15) 0.65558(12) 0.04748(7) 0.0329(5) Uani 1 1 d . . . . .
C01C C 0.76111(15) 0.62760(12) 0.19444(7) 0.0310(5) Uani 1 1 d D . . . .
C01D C 0.59112(16) 0.66125(13) 0.22722(7) 0.0360(6) Uani 1 1 d . . . . .
H01D H 0.587981 0.684883 0.248764 0.043 Uiso 1 1 calc R U . . .
C01E C -0.03820(15) 0.35689(13) 0.23667(7) 0.0326(5) Uani 1 1 d . . . . .
C01F C 1.80632(16) 0.66784(13) 0.51040(7) 0.0346(6) Uani 1 1 d . . . . .
H01F H 1.855490 0.690953 0.531659 0.041 Uiso 1 1 calc R U . . .
C46 C 0.35589(16) 0.35567(12) 0.23759(8) 0.0358(6) Uani 1 1 d . . . . .
C01H C 0.19995(16) 0.39030(13) 0.26800(8) 0.0387(6) Uani 1 1 d . . . . .
H01H H 0.248736 0.413994 0.289143 0.046 Uiso 1 1 calc R U . . .
C01I C 0.05742(15) 0.32275(13) 0.20665(7) 0.0339(5) Uani 1 1 d . . . . .
H01I H 0.008469 0.299453 0.185362 0.041 Uiso 1 1 calc R U . . .
C01J C 1.08274(16) 0.64006(12) 0.33868(8) 0.0363(6) Uani 1 1 d . . . . .
C01K C 1.42557(15) 0.62550(13) 0.47801(7) 0.0347(5) Uani 1 1 d . . . . .
C01L C 1.89994(15) 0.63429(12) 0.47923(7) 0.0309(5) Uani 1 1 d . . . . .
C01M C 0.43849(16) 0.62581(12) 0.19744(8) 0.0364(6) Uani 1 1 d . . . . .
C01N C -0.01672(15) 0.43363(13) 0.09441(7) 0.0324(5) Uani 1 1 d . . . . .
C01O C 1.14981(16) 0.68480(14) 0.36415(8) 0.0391(6) Uani 1 1 d . . . . .
H01O H 1.142816 0.715771 0.382230 0.047 Uiso 1 1 calc R U . . .
C01P C 1.29859(15) 0.64685(13) 0.47231(7) 0.0343(5) Uani 1 1 d . . . . .
C01Q C 1.72890(16) 0.66948(13) 0.51091(8) 0.0360(6) Uani 1 1 d . . . . .
H01Q H 1.725581 0.693613 0.532276 0.043 Uiso 1 1 calc R U . . .
C01R C 0.12166(15) 0.39136(13) 0.26780(7) 0.0352(5) Uani 1 1 d . . . . .
H01R H 0.117884 0.415361 0.289086 0.042 Uiso 1 1 calc R U . . .
C01S C 0.28847(16) 0.35463(12) 0.23745(8) 0.0353(6) Uani 1 1 d . . . . .
C01T C 0.84900(17) 0.36209(13) 0.37135(8) 0.0381(6) Uani 1 1 d . . . . .
C44 C -0.22841(16) 0.37248(13) 0.08785(8) 0.0378(6) Uani 1 1 d . . . . .
C01V C 1.29730(15) 0.57313(13) 0.47475(7) 0.0344(5) Uani 1 1 d . . . . .
C48 C 0.93632(17) 0.63639(13) 0.34027(8) 0.0388(6) Uani 1 1 d . . . . .
C01X C 0.64747(17) 0.54652(14) 0.32768(8) 0.0398(6) Uani 1 1 d . . . . .
H01X H 0.641163 0.496570 0.325154 0.048 Uiso 1 1 calc R U . . .
C01Y C 1.12377(16) 0.34876(13) 0.37834(7) 0.0365(6) Uani 1 1 d . . . . .
C01Z C 0.63647(16) 0.45126(14) 0.24378(8) 0.0400(6) Uani 1 1 d . . . . .
H01Z H 0.638611 0.501464 0.243382 0.048 Uiso 1 1 calc R U . . .
C020 C 0.60160(15) 0.59438(13) 0.16437(8) 0.0385(6) Uani 1 1 d . . . . .
H020 H 0.604052 0.571865 0.142356 0.046 Uiso 1 1 calc R U . . .
C021 C 0.18128(15) 0.64349(13) 0.04920(7) 0.0329(5) Uani 1 1 d . . . . .
C45 C -0.21186(17) 0.64093(13) 0.04921(8) 0.0372(6) Uani 1 1 d . . . . .
C023 C 1.13217(15) 0.42281(13) 0.38126(7) 0.0350(6) Uani 1 1 d . . . . .
C024 C -0.61776(15) 0.36708(13) 0.09146(7) 0.0321(5) Uani 1 1 d . . . . .
C025 C 0.52908(16) 0.35996(13) 0.37657(7) 0.0346(6) Uani 1 1 d . . . . .
C026 C -0.14441(16) 0.64221(12) 0.04886(8) 0.0368(6) Uani 1 1 d . . . . .
C027 C 1.22686(16) 0.68441(14) 0.36326(8) 0.0384(6) Uani 1 1 d . . . . .
H027 H 1.272479 0.714786 0.381286 0.046 Uiso 1 1 calc R U . . .
C028 C 0.02314(16) 0.60504(13) 0.01907(8) 0.0381(6) Uani 1 1 d . . . . .
H028 H 0.027979 0.579274 -0.001423 0.046 Uiso 1 1 calc R U . . .
C029 C -0.49361(16) 0.54717(13) 0.04232(8) 0.0373(6) Uani 1 1 d . . . . .
H029 H -0.497902 0.497032 0.041084 0.045 Uiso 1 1 calc R U . . .
C02A C -0.37598(15) 0.36810(13) 0.08868(8) 0.0345(6) Uani 1 1 d . . . . .
C02B C 0.08959(16) 0.52706(13) 0.19029(8) 0.0394(6) Uani 1 1 d . . . . .
H02B H 0.089566 0.477037 0.192762 0.047 Uiso 1 1 calc R U . . .
C02C C 0.52468(16) 0.59372(13) 0.16527(8) 0.0415(6) Uani 1 1 d . . . . .
H02C H 0.475532 0.570338 0.144153 0.050 Uiso 1 1 calc R U . . .
C02D C 1.00349(17) 0.63858(13) 0.33985(9) 0.0405(6) Uani 1 1 d . . . . .
C02E C 1.32587(16) 0.64057(13) 0.33717(8) 0.0351(6) Uani 1 1 d D . . . .
C02F C 1.66235(16) 0.60186(14) 0.44899(8) 0.0418(6) Uani 1 1 d . . . . .
H02F H 1.612971 0.579075 0.427659 0.050 Uiso 1 1 calc R U . . .
C02G C -0.29640(16) 0.36969(13) 0.08754(8) 0.0371(6) Uani 1 1 d . . . . .
C02H C -0.38345(17) 0.40454(14) 0.11867(9) 0.0449(7) Uani 1 1 d . . . . .
H02H H -0.335462 0.430661 0.138687 0.054 Uiso 1 1 calc R U . . .
C02I C 1.74028(15) 0.60093(13) 0.44876(8) 0.0377(6) Uani 1 1 d . . . . .
H02I H 1.743297 0.577706 0.427065 0.045 Uiso 1 1 calc R U . . .
C02J C -0.05518(16) 0.60507(14) 0.01905(8) 0.0419(6) Uani 1 1 d . . . . .
H02J H -0.102912 0.579081 -0.001235 0.050 Uiso 1 1 calc R U . . .
C02K C -0.46033(16) 0.40327(13) 0.11978(8) 0.0430(6) Uani 1 1 d . . . . .
H02K H -0.463885 0.428248 0.140842 0.052 Uiso 1 1 calc R U . . .
C02L C 0.70326(17) 0.31499(15) 0.34782(8) 0.0453(7) Uani 1 1 d . . . . .
H02L H 0.709808 0.284216 0.329530 0.054 Uiso 1 1 calc R U . . .
C50 C 1.50708(16) 0.63508(14) 0.47993(8) 0.0391(6) Uani 1 1 d . . . . .
C02N C 0.62701(17) 0.31426(14) 0.34958(8) 0.0431(6) Uani 1 1 d . . . . .
H02N H 0.582093 0.282655 0.332324 0.052 Uiso 1 1 calc R U . . .
C02O C 0.08982(16) 0.67596(14) 0.18328(8) 0.0416(6) Uani 1 1 d . . . . .
H02O H 0.089593 0.726034 0.181046 0.050 Uiso 1 1 calc R U . . .
C02P C 0.05484(17) 0.46879(14) 0.09702(8) 0.0412(6) Uani 1 1 d . . . . .
H02P H 0.056548 0.518972 0.096149 0.049 Uiso 1 1 calc R U . . .
C02Q C 1.57579(16) 0.63590(13) 0.48066(8) 0.0375(6) Uani 1 1 d . . . . .
C02R C 1.22662(17) 0.53759(14) 0.47297(8) 0.0414(6) Uani 1 1 d . . . . .
H02R H 1.226372 0.487507 0.475015 0.050 Uiso 1 1 calc R U . . .
C02S C 0.68300(17) 0.40252(14) 0.40104(9) 0.0484(7) Uani 1 1 d . . . . .
H02S H 0.677294 0.432608 0.419833 0.058 Uiso 1 1 calc R U . . .
C02T C 0.01957(17) 0.64080(15) 0.18126(9) 0.0472(7) Uani 1 1 d . . . . .
H02T H -0.029796 0.666966 0.177191 0.057 Uiso 1 1 calc R U . . .
C02U C 1.17109(17) 0.59805(14) 0.31080(9) 0.0479(7) Uani 1 1 d . . . . .
H02U H 1.177262 0.568547 0.291918 0.058 Uiso 1 1 calc R U . . .
C02V C 0.66622(17) 0.69523(14) 0.33576(8) 0.0430(6) Uani 1 1 d . . . . .
H02V H 0.672304 0.745153 0.338710 0.052 Uiso 1 1 calc R U . . .
C02W C 0.58316(17) 0.58891(15) 0.32671(8) 0.0462(7) Uani 1 1 d . . . . .
H02W H 0.531506 0.567653 0.323349 0.055 Uiso 1 1 calc R U . . .
C02X C -0.52360(17) 0.32993(16) 0.06102(8) 0.0469(7) Uani 1 1 d . . . . .
H02X H -0.571676 0.304060 0.040875 0.056 Uiso 1 1 calc R U . . .
C02Y C 0.04997(17) 0.31986(15) 0.09925(8) 0.0430(6) Uani 1 1 d . . . . .
H02Y H 0.048812 0.269641 0.099862 0.052 Uiso 1 1 calc R U . . .
C02Z C 0.02009(17) 0.56757(15) 0.18511(8) 0.0448(7) Uani 1 1 d . . . . .
H02Z H -0.028664 0.544837 0.184144 0.054 Uiso 1 1 calc R U . . .
C030 C 0.12091(17) 0.35504(16) 0.10221(8) 0.0477(7) Uani 1 1 d . . . . .
H030 H 0.169219 0.328568 0.105178 0.057 Uiso 1 1 calc R U . . .
C031 C -0.44680(17) 0.33015(17) 0.05977(8) 0.0501(7) Uani 1 1 d . . . . .
H031 H -0.442627 0.304327 0.039114 0.060 Uiso 1 1 calc R U . . .
C032 C 1.09400(18) 0.59714(14) 0.31165(10) 0.0538(8) Uani 1 1 d . . . . .
H032 H 1.048310 0.566865 0.293570 0.065 Uiso 1 1 calc R U . . .
C033 C -0.55266(18) 0.66212(16) 0.04345(9) 0.0512(7) Uani 1 1 d . . . . .
H033 H -0.598769 0.689082 0.042569 0.061 Uiso 1 1 calc R U . . .
C034 C 0.75897(18) 0.40386(14) 0.39956(9) 0.0498(7) Uani 1 1 d . . . . .
H034 H 0.804393 0.434814 0.417120 0.060 Uiso 1 1 calc R U . . .
C035 C 1.20652(18) 0.45606(16) 0.38596(8) 0.0470(7) Uani 1 1 d . . . . .
H035 H 1.211548 0.506144 0.387465 0.056 Uiso 1 1 calc R U . . .
C036 C 0.12321(17) 0.42816(16) 0.10093(8) 0.0461(7) Uani 1 1 d . . . . .
H036 H 0.172836 0.450841 0.102787 0.055 Uiso 1 1 calc R U . . .
C037 C -0.48056(17) 0.69640(14) 0.04679(9) 0.0470(7) Uani 1 1 d . . . . .
H037 H -0.476293 0.746513 0.048577 0.056 Uiso 1 1 calc R U . . .
C038 C 0.59220(18) 0.66218(16) 0.33053(9) 0.0494(7) Uani 1 1 d . . . . .
H038 H 0.546456 0.689862 0.329518 0.059 Uiso 1 1 calc R U . . .
C039 C 0.70376(18) 0.41121(16) 0.24637(9) 0.0520(7) Uani 1 1 d . . . . .
H039 H 0.752965 0.433890 0.247778 0.062 Uiso 1 1 calc R U . . .
C03A C -0.55860(17) 0.58863(15) 0.04137(8) 0.0443(7) Uani 1 1 d . . . . .
H03G H -0.608730 0.566451 0.039248 0.053 Uiso 1 1 calc R U . . .
C03B C -0.11297(17) 0.37406(16) 0.19429(8) 0.0472(7) Uani 1 1 d . . . . .
H03Q H -0.103949 0.420955 0.185896 0.071 Uiso 1 1 calc R U . . .
H03R H -0.167503 0.373765 0.194976 0.071 Uiso 1 1 calc R U . . .
H03S H -0.115590 0.338523 0.174718 0.071 Uiso 1 1 calc R U . . .
C03C C 1.26506(19) 0.34141(18) 0.38591(9) 0.0560(8) Uani 1 1 d . . . . .
H03Z H 1.311864 0.313890 0.387946 0.067 Uiso 1 1 calc R U . . .
C03D C 0.62972(18) 0.30300(15) 0.24419(9) 0.0502(7) Uani 1 1 d . . . . .
H03T H 0.627684 0.252769 0.243921 0.060 Uiso 1 1 calc R U . . .
C03E C 1.15733(17) 0.57734(16) 0.46818(9) 0.0493(7) Uani 1 1 d . . . . .
H8 H 1.108642 0.554321 0.467117 0.059 Uiso 1 1 calc R U . . .
C03F C 0.70026(19) 0.33798(17) 0.24695(10) 0.0583(8) Uani 1 1 d . . . . .
H03U H 0.747927 0.311302 0.249316 0.070 Uiso 1 1 calc R U . . .
C03G C 1.22707(17) 0.68602(15) 0.46720(9) 0.0469(7) Uani 1 1 d . . . . .
H9 H 1.226701 0.736165 0.465393 0.056 Uiso 1 1 calc R U . . .
C03H C 1.19142(17) 0.30782(16) 0.38058(9) 0.0498(7) Uani 1 1 d . . . . .
H03 H 1.186717 0.257744 0.378462 0.060 Uiso 1 1 calc R U . . .
C03I C 1.27262(19) 0.41449(18) 0.38837(8) 0.0541(8) Uani 1 1 d . . . . .
H1 H 1.324101 0.436167 0.391777 0.065 Uiso 1 1 calc R U . . .
C03J C 1.15715(18) 0.65016(17) 0.46486(9) 0.0534(8) Uani 1 1 d . . . . .
H10 H 1.107670 0.676069 0.460874 0.064 Uiso 1 1 calc R U . . .
C03K C 0.5436(2) 0.36839(19) 0.41972(9) 0.0621(9) Uani 1 1 d . . . . .
H2 H 0.581984 0.330692 0.437152 0.093 Uiso 1 1 calc R U . . .
H H 0.487869 0.365416 0.419185 0.093 Uiso 1 1 calc R U . . .
HA H 0.570290 0.414486 0.430659 0.093 Uiso 1 1 calc R U . . .
C03L C 0.25301(18) 0.6206(2) 0.09029(9) 0.0643(9) Uani 1 1 d . . . . .
H03H H 0.244043 0.571122 0.095124 0.096 Uiso 1 1 calc R U . . .
H03I H 0.253074 0.650471 0.111616 0.096 Uiso 1 1 calc R U . . .
H03J H 0.308735 0.625162 0.090953 0.096 Uiso 1 1 calc R U . . .
C03M C -0.6042(2) 0.3759(2) 0.13425(9) 0.0649(9) Uani 1 1 d . . . . .
H5 H -0.579877 0.422778 0.144717 0.097 Uiso 1 1 calc R U . . .
HB H -0.564162 0.339423 0.152144 0.097 Uiso 1 1 calc R U . . .
HC H -0.659944 0.371059 0.133591 0.097 Uiso 1 1 calc R U . . .
C03N C -0.04032(19) 0.4091(2) 0.26708(9) 0.0690(10) Uani 1 1 d . . . . .
H03V H 0.005686 0.397265 0.294765 0.103 Uiso 1 1 calc R U . . .
H03W H -0.096707 0.406320 0.265887 0.103 Uiso 1 1 calc R U . . .
H03X H -0.031294 0.457135 0.260148 0.103 Uiso 1 1 calc R U . . .
C03O C 0.4743(2) 0.29401(18) 0.35763(11) 0.0717(11) Uani 1 1 d . . . . .
H3 H 0.461406 0.289486 0.329186 0.108 Uiso 1 1 calc R U . . .
HD H 0.420058 0.297922 0.358401 0.108 Uiso 1 1 calc R U . . .
HE H 0.506372 0.252186 0.373137 0.108 Uiso 1 1 calc R U . . .
C03P C -0.6710(2) 0.43016(19) 0.06616(11) 0.0697(10) Uani 1 1 d . . . . .
H6 H -0.725435 0.432500 0.066857 0.105 Uiso 1 1 calc R U . . .
HF H -0.683632 0.424607 0.037802 0.105 Uiso 1 1 calc R U . . .
HG H -0.638009 0.473847 0.077569 0.105 Uiso 1 1 calc R U . . .
C03Q C 0.1815(2) 0.5990(2) 0.01597(10) 0.0801(13) Uani 1 1 d . . . . .
H03K H 0.238288 0.602379 0.017642 0.120 Uiso 1 1 calc R U . . .
H03L H 0.136621 0.616215 -0.010794 0.120 Uiso 1 1 calc R U . . .
H03M H 0.169650 0.549629 0.019437 0.120 Uiso 1 1 calc R U . . .
C03R C 0.4762(2) 0.42403(19) 0.35153(11) 0.0701(10) Uani 1 1 d . . . . .
H4 H 0.510519 0.467231 0.362575 0.105 Uiso 1 1 calc R U . . .
HH H 0.422818 0.427611 0.353123 0.105 Uiso 1 1 calc R U . . .
HI H 0.461558 0.418095 0.322912 0.105 Uiso 1 1 calc R U . . .
C03S C -0.6705(2) 0.30039(18) 0.07309(12) 0.0747(11) Uani 1 1 d . . . . .
H7 H -0.637069 0.259115 0.088646 0.112 Uiso 1 1 calc R U . . .
HJ H -0.684130 0.295889 0.044548 0.112 Uiso 1 1 calc R U . . .
HK H -0.724520 0.303099 0.074218 0.112 Uiso 1 1 calc R U . . .
C03T C -0.0511(2) 0.28283(17) 0.24867(11) 0.0651(9) Uani 1 1 d . . . . .
H03Y H -0.049076 0.248253 0.229730 0.098 Uiso 1 1 calc R U . . .
HL H -0.107582 0.280128 0.247423 0.098 Uiso 1 1 calc R U . . .
HM H -0.005095 0.272441 0.276573 0.098 Uiso 1 1 calc R U . . .
C03U C 1.9752(2) 0.6217(2) 0.52119(10) 0.0782(11) Uani 1 1 d . . . . .
H11 H 1.972412 0.573380 0.529891 0.117 Uiso 1 1 calc R U . . .
HN H 1.972862 0.655465 0.540437 0.117 Uiso 1 1 calc R U . . .
HO H 2.029471 0.628145 0.520666 0.117 Uiso 1 1 calc R U . . .
C03V C 1.9017(2) 0.5826(2) 0.44945(12) 0.0995(16) Uani 1 1 d . . . . .
H12 H 1.958602 0.583967 0.451167 0.149 Uiso 1 1 calc R U . . .
HP H 1.856760 0.595123 0.421657 0.149 Uiso 1 1 calc R U . . .
HQ H 1.890716 0.534839 0.456020 0.149 Uiso 1 1 calc R U . . .
C03W C 0.1988(3) 0.71983(19) 0.04169(15) 0.0914(14) Uani 1 1 d . . . . .
H03N H 0.200379 0.750525 0.063077 0.137 Uiso 1 1 calc R U . . .
H03O H 0.152603 0.735620 0.014901 0.137 Uiso 1 1 calc R U . . .
H03P H 0.254631 0.722215 0.042304 0.137 Uiso 1 1 calc R U . . .
C03X C 1.9111(3) 0.70791(19) 0.46551(15) 0.0934(14) Uani 1 1 d . . . . .
H13 H 1.916932 0.742995 0.485932 0.140 Uiso 1 1 calc R U . . .
HR H 1.860250 0.719278 0.439122 0.140 Uiso 1 1 calc R U . . .
HS H 1.963142 0.708595 0.462700 0.140 Uiso 1 1 calc R U . . .
C03Y C 1.3112(6) 0.6337(5) 0.2945(2) 0.050(2) Uani 0.540(10) 1 d D . P A 1
H03A H 1.280768 0.589211 0.282454 0.074 Uiso 0.540(10) 1 calc R U P A 1
H03B H 1.367144 0.633707 0.295130 0.074 Uiso 0.540(10) 1 calc R U P A 1
H03C H 1.276106 0.673513 0.277905 0.074 Uiso 0.540(10) 1 calc R U P A 1
C03Z C 0.7482(4) 0.6187(4) 0.15123(17) 0.0511(17) Uani 0.574(7) 1 d D . P B 1
H03D H 0.719226 0.573535 0.139760 0.077 Uiso 0.574(7) 1 calc R U P B 1
H03E H 0.804682 0.619342 0.152449 0.077 Uiso 0.574(7) 1 calc R U P B 1
H03F H 0.712400 0.657580 0.133840 0.077 Uiso 0.574(7) 1 calc R U P B 1
C040 C 1.3773(4) 0.5755(4) 0.3630(2) 0.0506(19) Uani 0.540(10) 1 d D . P A 1
H04A H 1.385911 0.579967 0.390780 0.076 Uiso 0.540(10) 1 calc R U P A 1
H04B H 1.433725 0.573369 0.364249 0.076 Uiso 0.540(10) 1 calc R U P A 1
H04C H 1.344618 0.532216 0.350352 0.076 Uiso 0.540(10) 1 calc R U P A 1
C041 C 0.8151(4) 0.5636(3) 0.21998(19) 0.0524(18) Uani 0.574(7) 1 d D . P B 1
H04G H 0.827570 0.568857 0.248316 0.079 Uiso 0.574(7) 1 calc R U P B 1
H04H H 0.869692 0.561512 0.219365 0.079 Uiso 0.574(7) 1 calc R U P B 1
H04I H 0.782304 0.519894 0.208420 0.079 Uiso 0.574(7) 1 calc R U P B 1
C042 C 1.3831(4) 0.7056(3) 0.3579(3) 0.050(2) Uani 0.540(10) 1 d D . P A 1
H04D H 1.351226 0.748726 0.344225 0.076 Uiso 0.540(10) 1 calc R U P A 1
H04E H 1.436035 0.702677 0.355912 0.076 Uiso 0.540(10) 1 calc R U P A 1
H04F H 1.398333 0.706893 0.386767 0.076 Uiso 0.540(10) 1 calc R U P A 1
C043 C 0.8133(4) 0.6938(3) 0.2125(2) 0.056(2) Uani 0.574(7) 1 d D . P B 1
H04J H 0.779235 0.735091 0.197220 0.085 Uiso 0.574(7) 1 calc R U P B 1
H04K H 0.866631 0.691567 0.210711 0.085 Uiso 0.574(7) 1 calc R U P B 1
H04L H 0.828172 0.697966 0.241192 0.085 Uiso 0.574(7) 1 calc R U P B 1
C0 C 0.8371(4) 0.6172(6) 0.2367(2) 0.059(3) Uani 0.426(7) 1 d D . P B 2
H0A H 0.844959 0.659679 0.253125 0.089 Uiso 0.426(7) 1 calc R U P B 2
H0B H 0.889540 0.608790 0.234795 0.089 Uiso 0.426(7) 1 calc R U P B 2
H0C H 0.826244 0.576417 0.249624 0.089 Uiso 0.426(7) 1 calc R U P B 2
C1 C 0.7681(6) 0.7022(4) 0.1794(4) 0.069(3) Uani 0.426(7) 1 d D . P B 2
H1A H 0.722375 0.708231 0.150936 0.103 Uiso 0.426(7) 1 calc R U P B 2
H1B H 0.824889 0.707545 0.181272 0.103 Uiso 0.426(7) 1 calc R U P B 2
H1C H 0.761462 0.737979 0.196540 0.103 Uiso 0.426(7) 1 calc R U P B 2
C2 C 0.7637(5) 0.5754(7) 0.1653(3) 0.076(4) Uani 0.426(7) 1 d D . P B 2
H2A H 0.759382 0.527342 0.173946 0.114 Uiso 0.426(7) 1 calc R U P B 2
H2B H 0.818301 0.580405 0.164932 0.114 Uiso 0.426(7) 1 calc R U P B 2
H2C H 0.714950 0.584056 0.137772 0.114 Uiso 0.426(7) 1 calc R U P B 2
C3 C 1.3250(7) 0.5976(8) 0.3022(3) 0.073(4) Uani 0.460(10) 1 d D . P A 2
H3A H 1.316450 0.547396 0.305680 0.110 Uiso 0.460(10) 1 calc R U P A 2
H3B H 1.380386 0.603786 0.302662 0.110 Uiso 0.460(10) 1 calc R U P A 2
H3C H 1.277688 0.614240 0.275920 0.110 Uiso 0.460(10) 1 calc R U P A 2
C4 C 1.3406(7) 0.7190(4) 0.3281(5) 0.084(4) Uani 0.460(10) 1 d D . P A 2
H4A H 1.292860 0.733490 0.301402 0.126 Uiso 0.460(10) 1 calc R U P A 2
H4B H 1.395478 0.722214 0.327798 0.126 Uiso 0.460(10) 1 calc R U P A 2
H4C H 1.342739 0.750181 0.349402 0.126 Uiso 0.460(10) 1 calc R U P A 2
C5 C 1.3965(4) 0.6176(6) 0.3764(2) 0.052(2) Uani 0.460(10) 1 d D . P A 2
H5A H 1.399961 0.648585 0.398102 0.078 Uiso 0.460(10) 1 calc R U P A 2
H5B H 1.451208 0.619793 0.375940 0.078 Uiso 0.460(10) 1 calc R U P A 2
H5C H 1.386060 0.568814 0.381780 0.078 Uiso 0.460(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00U 1.751(2) . ?
S001 C00W 1.724(2) . ?
S002 C00N 1.748(2) . ?
S002 C014 1.731(2) . ?
S003 C00F 1.745(2) . ?
S003 C010 1.728(2) . ?
S004 C00I 1.756(2) . ?
S004 C00S 1.731(2) . ?
S005 C00J 1.751(2) . ?
S005 C023 1.728(3) . ?
S006 C00V 1.751(2) . ?
S006 C01N 1.722(2) . ?
S007 C01K 1.750(3) . ?
S007 C01V 1.723(2) . ?
N008 C00F 1.300(3) . ?
N008 C00O 1.380(3) . ?
N009 C00I 1.295(3) . ?
N009 C017 1.383(3) . ?
N00A C00N 1.302(3) . ?
N00A C00Q 1.384(3) . ?
N00B C00V 1.293(3) . ?
N00B C00Z 1.382(3) . ?
N00C C00J 1.297(3) . ?
N00C C01Y 1.381(3) . ?
N00D C00U 1.297(3) . ?
N00D C01B 1.382(3) . ?
N00E C01K 1.290(3) . ?
N00E C01P 1.390(3) . ?
C00F C47 1.418(3) . ?
C00G C01E 1.528(3) . ?
C00G C01I 1.401(3) . ?
C00G C01R 1.391(3) . ?
C00H C00X 1.400(3) . ?
C00H C01C 1.521(3) . ?
C00H C020 1.397(3) . ?
C00I C46 1.424(3) . ?
C00J C49 1.421(3) . ?
C00K C025 1.521(3) . ?
C00K C02N 1.394(3) . ?
C00K C02S 1.396(3) . ?
C00L C01F 1.392(3) . ?
C00L C01L 1.525(3) . ?
C00L C02I 1.397(3) . ?
C00M C00T 1.397(3) . ?
C00M C021 1.522(3) . ?
C00M C028 1.394(3) . ?
C00N C48 1.417(3) . ?
C00O C010 1.397(3) . ?
C00O C02O 1.397(3) . ?
C00P C01D 1.392(3) . ?
C00P C01M 1.429(3) . ?
C00P C02C 1.393(3) . ?
C00Q C014 1.403(3) . ?
C00Q C02V 1.396(3) . ?
C00R H00R 0.9500 . ?
C00R C012 1.399(3) . ?
C00R C01I 1.381(3) . ?
C00S C017 1.402(3) . ?
C00S C01Z 1.385(3) . ?
C00T H00T 0.9500 . ?
C00T C018 1.381(3) . ?
C00U C45 1.418(3) . ?
C00V C44 1.423(3) . ?
C00W C01B 1.400(3) . ?
C00W C029 1.394(3) . ?
C00X H00X 0.9500 . ?
C00X C01D 1.383(3) . ?
C00Y C018 1.394(3) . ?
C00Y C026 1.429(3) . ?
C00Y C02J 1.388(3) . ?
C00Z C01N 1.404(3) . ?
C00Z C02Y 1.396(3) . ?
C010 C02B 1.392(3) . ?
C011 C027 1.386(3) . ?
C011 C02E 1.524(3) . ?
C011 C02U 1.389(3) . ?
C012 C01H 1.389(3) . ?
C012 C01S 1.432(3) . ?
C47 C01M 1.201(3) . ?
C014 C01X 1.393(3) . ?
C015 C024 1.525(3) . ?
C015 C02K 1.388(3) . ?
C015 C02X 1.389(3) . ?
C016 C01T 1.427(3) . ?
C016 C02L 1.384(3) . ?
C016 C034 1.389(4) . ?
C017 C03D 1.396(3) . ?
C018 H018 0.9500 . ?
C49 C01T 1.196(3) . ?
C01A C01Q 1.390(3) . ?
C01A C02F 1.394(3) . ?
C01A C02Q 1.428(3) . ?
C01B C037 1.399(3) . ?
C01C C03Z 1.533(6) . ?
C01C C041 1.548(5) . ?
C01C C043 1.505(5) . ?
C01C C0 1.505(7) . ?
C01C C1 1.545(7) . ?
C01C C2 1.492(7) . ?
C01D H01D 0.9500 . ?
C01E C03B 1.522(3) . ?
C01E C03N 1.523(3) . ?
C01E C03T 1.522(4) . ?
C01F H01F 0.9500 . ?
C01F C01Q 1.383(3) . ?
C46 C01S 1.193(3) . ?
C01H H01H 0.9500 . ?
C01H C01R 1.385(3) . ?
C01I H01I 0.9500 . ?
C01J C01O 1.387(3) . ?
C01J C02D 1.428(3) . ?
C01J C032 1.389(4) . ?
C01K C50 1.423(3) . ?
C01L C03U 1.499(4) . ?
C01L C03V 1.497(4) . ?
C01L C03X 1.530(4) . ?
C01N C02P 1.392(3) . ?
C01O H01O 0.9500 . ?
C01O C027 1.383(3) . ?
C01P C01V 1.397(3) . ?
C01P C03G 1.398(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C44 C02G 1.201(3) . ?
C01V C02R 1.394(3) . ?
C48 C02D 1.200(3) . ?
C01X H01X 0.9500 . ?
C01X C02W 1.379(4) . ?
C01Y C023 1.406(3) . ?
C01Y C03H 1.395(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C039 1.375(4) . ?
C020 H020 0.9500 . ?
C020 C02C 1.381(3) . ?
C021 C03L 1.501(3) . ?
C021 C03Q 1.506(4) . ?
C021 C03W 1.531(4) . ?
C45 C026 1.203(3) . ?
C023 C035 1.391(3) . ?
C024 C03M 1.513(3) . ?
C024 C03P 1.527(4) . ?
C024 C03S 1.518(4) . ?
C025 C03K 1.519(3) . ?
C025 C03O 1.524(4) . ?
C025 C03R 1.536(4) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02J 1.388(3) . ?
C029 H029 0.9500 . ?
C029 C03A 1.379(4) . ?
C02A C02G 1.433(3) . ?
C02A C02H 1.382(4) . ?
C02A C031 1.388(3) . ?
C02B H02B 0.9500 . ?
C02B C02Z 1.381(4) . ?
C02C H02C 0.9500 . ?
C02E C03Y 1.499(7) . ?
C02E C040 1.553(6) . ?
C02E C042 1.539(5) . ?
C02E C3 1.539(9) . ?
C02E C4 1.572(7) . ?
C02E C5 1.454(6) . ?
C02F H02F 0.9500 . ?
C02F C02I 1.386(3) . ?
C02H H02H 0.9500 . ?
C02H C02K 1.384(4) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02N 1.386(4) . ?
C50 C02Q 1.205(3) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02T 1.381(4) . ?
C02P H02P 0.9500 . ?
C02P C036 1.381(4) . ?
C02R H02R 0.9500 . ?
C02R C03E 1.374(4) . ?
C02S H02S 0.9500 . ?
C02S C034 1.376(4) . ?
C02T H02T 0.9500 . ?
C02T C02Z 1.391(4) . ?
C02U H02U 0.9500 . ?
C02U C032 1.383(4) . ?
C02V H02V 0.9500 . ?
C02V C038 1.378(4) . ?
C02W H02W 0.9500 . ?
C02W C038 1.393(4) . ?
C02X H02X 0.9500 . ?
C02X C031 1.386(4) . ?
C02Y H02Y 0.9500 . ?
C02Y C030 1.378(4) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C036 1.384(4) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C037 1.383(4) . ?
C033 C03A 1.392(4) . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03I 1.376(4) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03F 1.386(4) . ?
C03A H03G 0.9500 . ?
C03B H03Q 0.9800 . ?
C03B H03R 0.9800 . ?
C03B H03S 0.9800 . ?
C03C H03Z 0.9500 . ?
C03C C03H 1.375(4) . ?
C03C C03I 1.387(4) . ?
C03D H03T 0.9500 . ?
C03D C03F 1.373(4) . ?
C03E H8 0.9500 . ?
C03E C03J 1.382(4) . ?
C03F H03U 0.9500 . ?
C03G H9 0.9500 . ?
C03G C03J 1.377(4) . ?
C03H H03 0.9500 . ?
C03I H1 0.9500 . ?
C03J H10 0.9500 . ?
C03K H2 0.9800 . ?
C03K H 0.9800 . ?
C03K HA 0.9800 . ?
C03L H03H 0.9800 . ?
C03L H03I 0.9800 . ?
C03L H03J 0.9800 . ?
C03M H5 0.9800 . ?
C03M HB 0.9800 . ?
C03M HC 0.9800 . ?
C03N H03V 0.9800 . ?
C03N H03W 0.9800 . ?
C03N H03X 0.9800 . ?
C03O H3 0.9800 . ?
C03O HD 0.9800 . ?
C03O HE 0.9800 . ?
C03P H6 0.9800 . ?
C03P HF 0.9800 . ?
C03P HG 0.9800 . ?
C03Q H03K 0.9800 . ?
C03Q H03L 0.9800 . ?
C03Q H03M 0.9800 . ?
C03R H4 0.9800 . ?
C03R HH 0.9800 . ?
C03R HI 0.9800 . ?
C03S H7 0.9800 . ?
C03S HJ 0.9800 . ?
C03S HK 0.9800 . ?
C03T H03Y 0.9800 . ?
C03T HL 0.9800 . ?
C03T HM 0.9800 . ?
C03U H11 0.9800 . ?
C03U HN 0.9800 . ?
C03U HO 0.9800 . ?
C03V H12 0.9800 . ?
C03V HP 0.9800 . ?
C03V HQ 0.9800 . ?
C03W H03N 0.9800 . ?
C03W H03O 0.9800 . ?
C03W H03P 0.9800 . ?
C03X H13 0.9800 . ?
C03X HR 0.9800 . ?
C03X HS 0.9800 . ?
C03Y H03A 0.9800 . ?
C03Y H03B 0.9800 . ?
C03Y H03C 0.9800 . ?
C03Z H03D 0.9800 . ?
C03Z H03E 0.9800 . ?
C03Z H03F 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C041 H04G 0.9800 . ?
C041 H04H 0.9800 . ?
C041 H04I 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04J 0.9800 . ?
C043 H04K 0.9800 . ?
C043 H04L 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C00W S001 C00U 88.74(11) . . ?
C014 S002 C00N 88.91(11) . . ?
C010 S003 C00F 89.10(11) . . ?
C00S S004 C00I 88.70(11) . . ?
C023 S005 C00J 88.79(12) . . ?
C01N S006 C00V 88.89(11) . . ?
C01V S007 C01K 88.70(12) . . ?
C00F N008 C00O 110.17(19) . . ?
C00I N009 C017 109.7(2) . . ?
C00N N00A C00Q 109.9(2) . . ?
C00V N00B C00Z 110.0(2) . . ?
C00J N00C C01Y 109.9(2) . . ?
C00U N00D C01B 109.8(2) . . ?
C01K N00E C01P 109.7(2) . . ?
N008 C00F S003 115.87(17) . . ?
N008 C00F C47 125.4(2) . . ?
C47 C00F S003 118.66(17) . . ?
C01I C00G C01E 120.2(2) . . ?
C01R C00G C01E 122.6(2) . . ?
C01R C00G C01I 117.2(2) . . ?
C00X C00H C01C 121.3(2) . . ?
C020 C00H C00X 116.6(2) . . ?
C020 C00H C01C 122.1(2) . . ?
N009 C00I S004 116.47(18) . . ?
N009 C00I C46 125.7(2) . . ?
C46 C00I S004 117.79(18) . . ?
N00C C00J S005 116.41(18) . . ?
N00C C00J C49 125.2(2) . . ?
C49 C00J S005 118.36(19) . . ?
C02N C00K C025 122.4(2) . . ?
C02N C00K C02S 116.3(2) . . ?
C02S C00K C025 121.3(2) . . ?
C01F C00L C01L 121.0(2) . . ?
C01F C00L C02I 117.1(2) . . ?
C02I C00L C01L 121.9(2) . . ?
C00T C00M C021 120.2(2) . . ?
C028 C00M C00T 117.2(2) . . ?
C028 C00M C021 122.6(2) . . ?
N00A C00N S002 116.31(18) . . ?
N00A C00N C48 125.1(2) . . ?
C48 C00N S002 118.56(18) . . ?
N008 C00O C010 115.8(2) . . ?
N008 C00O C02O 124.8(2) . . ?
C010 C00O C02O 119.4(2) . . ?
C01D C00P C01M 121.2(2) . . ?
C01D C00P C02C 118.5(2) . . ?
C02C C00P C01M 120.2(2) . . ?
N00A C00Q C014 115.7(2) . . ?
N00A C00Q C02V 124.4(2) . . ?
C02V C00Q C014 119.9(2) . . ?
C012 C00R H00R 120.1 . . ?
C01I C00R H00R 120.1 . . ?
C01I C00R C012 119.7(2) . . ?
C017 C00S S004 108.95(17) . . ?
C01Z C00S S004 129.7(2) . . ?
C01Z C00S C017 121.3(2) . . ?
C00M C00T H00T 119.0 . . ?
C018 C00T C00M 122.0(2) . . ?
C018 C00T H00T 119.0 . . ?
N00D C00U S001 116.39(18) . . ?
N00D C00U C45 125.0(2) . . ?
C45 C00U S001 118.58(18) . . ?
N00B C00V S006 116.26(18) . . ?
N00B C00V C44 125.3(2) . . ?
C44 C00V S006 118.42(19) . . ?
C01B C00W S001 109.37(17) . . ?
C029 C00W S001 128.90(19) . . ?
C029 C00W C01B 121.7(2) . . ?
C00H C00X H00X 118.9 . . ?
C01D C00X C00H 122.2(2) . . ?
C01D C00X H00X 118.9 . . ?
C018 C00Y C026 120.4(2) . . ?
C02J C00Y C018 118.9(2) . . ?
C02J C00Y C026 120.8(2) . . ?
N00B C00Z C01N 115.6(2) . . ?
N00B C00Z C02Y 125.0(2) . . ?
C02Y C00Z C01N 119.4(2) . . ?
C00O C010 S003 109.05(17) . . ?
C02B C010 S003 128.67(19) . . ?
C02B C010 C00O 122.3(2) . . ?
C027 C011 C02E 121.1(2) . . ?
C027 C011 C02U 117.1(2) . . ?
C02U C011 C02E 121.7(2) . . ?
C00R C012 C01S 120.4(2) . . ?
C01H C012 C00R 118.8(2) . . ?
C01H C012 C01S 120.7(2) . . ?
C01M C47 C00F 174.5(3) . . ?
C00Q C014 S002 109.20(17) . . ?
C01X C014 S002 129.21(19) . . ?
C01X C014 C00Q 121.6(2) . . ?
C02K C015 C024 121.5(2) . . ?
C02K C015 C02X 117.0(2) . . ?
C02X C015 C024 121.5(2) . . ?
C02L C016 C01T 121.2(2) . . ?
C02L C016 C034 118.5(2) . . ?
C034 C016 C01T 120.2(2) . . ?
N009 C017 C00S 116.2(2) . . ?
N009 C017 C03D 124.4(2) . . ?
C03D C017 C00S 119.3(2) . . ?
C00T C018 C00Y 120.0(2) . . ?
C00T C018 H018 120.0 . . ?
C00Y C018 H018 120.0 . . ?
C01T C49 C00J 175.0(3) . . ?
C01Q C01A C02F 118.6(2) . . ?
C01Q C01A C02Q 121.1(2) . . ?
C02F C01A C02Q 120.3(2) . . ?
N00D C01B C00W 115.8(2) . . ?
N00D C01B C037 124.5(2) . . ?
C037 C01B C00W 119.8(2) . . ?
C00H C01C C03Z 112.5(3) . . ?
C00H C01C C041 107.7(2) . . ?
C00H C01C C1 105.5(3) . . ?
C03Z C01C C041 107.1(4) . . ?
C043 C01C C00H 113.1(3) . . ?
C043 C01C C03Z 107.8(4) . . ?
C043 C01C C041 108.4(4) . . ?
C0 C01C C00H 111.4(3) . . ?
C0 C01C C1 108.2(5) . . ?
C2 C01C C00H 113.4(4) . . ?
C2 C01C C0 110.7(5) . . ?
C2 C01C C1 107.4(6) . . ?
C00P C01D H01D 119.9 . . ?
C00X C01D C00P 120.1(2) . . ?
C00X C01D H01D 119.9 . . ?
C03B C01E C00G 111.2(2) . . ?
C03B C01E C03N 108.4(2) . . ?
C03B C01E C03T 109.0(2) . . ?
C03N C01E C00G 112.2(2) . . ?
C03T C01E C00G 107.9(2) . . ?
C03T C01E C03N 108.1(3) . . ?
C00L C01F H01F 119.0 . . ?
C01Q C01F C00L 122.1(2) . . ?
C01Q C01F H01F 119.0 . . ?
C01S C46 C00I 173.9(3) . . ?
C012 C01H H01H 119.7 . . ?
C01R C01H C012 120.7(2) . . ?
C01R C01H H01H 119.7 . . ?
C00G C01I H01I 119.0 . . ?
C00R C01I C00G 122.1(2) . . ?
C00R C01I H01I 119.0 . . ?
C01O C01J C02D 120.9(2) . . ?
C01O C01J C032 118.5(2) . . ?
C032 C01J C02D 120.6(2) . . ?
N00E C01K S007 116.60(18) . . ?
N00E C01K C50 125.3(2) . . ?
C50 C01K S007 118.10(19) . . ?
C00L C01L C03X 108.0(2) . . ?
C03U C01L C00L 111.1(2) . . ?
C03U C01L C03X 107.6(3) . . ?
C03V C01L C00L 112.8(2) . . ?
C03V C01L C03U 110.3(3) . . ?
C03V C01L C03X 106.8(3) . . ?
C47 C01M C00P 178.0(3) . . ?
C00Z C01N S006 109.25(17) . . ?
C02P C01N S006 129.2(2) . . ?
C02P C01N C00Z 121.6(2) . . ?
C01J C01O H01O 120.0 . . ?
C027 C01O C01J 120.1(2) . . ?
C027 C01O H01O 120.0 . . ?
N00E C01P C01V 115.6(2) . . ?
N00E C01P C03G 124.8(2) . . ?
C01V C01P C03G 119.6(2) . . ?
C01A C01Q H01Q 119.9 . . ?
C01F C01Q C01A 120.3(2) . . ?
C01F C01Q H01Q 119.9 . . ?
C00G C01R H01R 119.3 . . ?
C01H C01R C00G 121.5(2) . . ?
C01H C01R H01R 119.3 . . ?
C46 C01S C012 178.8(3) . . ?
C49 C01T C016 177.9(3) . . ?
C02G C44 C00V 174.8(3) . . ?
C01P C01V S007 109.46(18) . . ?
C02R C01V S007 129.1(2) . . ?
C02R C01V C01P 121.4(2) . . ?
C02D C48 C00N 175.1(3) . . ?
C014 C01X H01X 121.3 . . ?
C02W C01X C014 117.4(2) . . ?
C02W C01X H01X 121.3 . . ?
N00C C01Y C023 115.8(2) . . ?
N00C C01Y C03H 124.7(2) . . ?
C03H C01Y C023 119.5(2) . . ?
C00S C01Z H01Z 120.7 . . ?
C039 C01Z C00S 118.6(2) . . ?
C039 C01Z H01Z 120.7 . . ?
C00H C020 H020 119.1 . . ?
C02C C020 C00H 121.7(2) . . ?
C02C C020 H020 119.1 . . ?
C00M C021 C03W 108.0(2) . . ?
C03L C021 C00M 110.3(2) . . ?
C03L C021 C03Q 110.1(2) . . ?
C03L C021 C03W 108.4(3) . . ?
C03Q C021 C00M 113.0(2) . . ?
C03Q C021 C03W 106.8(3) . . ?
C026 C45 C00U 174.1(3) . . ?
C01Y C023 S005 109.12(18) . . ?
C035 C023 S005 129.7(2) . . ?
C035 C023 C01Y 121.1(3) . . ?
C015 C024 C03P 108.1(2) . . ?
C03M C024 C015 112.2(2) . . ?
C03M C024 C03P 107.5(2) . . ?
C03M C024 C03S 108.3(2) . . ?
C03S C024 C015 112.4(2) . . ?
C03S C024 C03P 108.2(3) . . ?
C00K C025 C03O 112.6(2) . . ?
C00K C025 C03R 108.4(2) . . ?
C03K C025 C00K 111.9(2) . . ?
C03K C025 C03O 108.5(2) . . ?
C03K C025 C03R 107.6(2) . . ?
C03O C025 C03R 107.6(3) . . ?
C45 C026 C00Y 179.3(3) . . ?
C011 C027 H027 118.9 . . ?
C01O C027 C011 122.1(2) . . ?
C01O C027 H027 118.9 . . ?
C00M C028 H028 119.3 . . ?
C02J C028 C00M 121.4(2) . . ?
C02J C028 H028 119.3 . . ?
C00W C029 H029 121.3 . . ?
C03A C029 C00W 117.4(2) . . ?
C03A C029 H029 121.3 . . ?
C02H C02A C02G 120.4(2) . . ?
C02H C02A C031 118.8(2) . . ?
C031 C02A C02G 120.8(2) . . ?
C010 C02B H02B 121.5 . . ?
C02Z C02B C010 117.0(2) . . ?
C02Z C02B H02B 121.5 . . ?
C00P C02C H02C 119.6 . . ?
C020 C02C C00P 120.7(2) . . ?
C020 C02C H02C 119.6 . . ?
C48 C02D C01J 178.8(3) . . ?
C011 C02E C040 106.7(3) . . ?
C011 C02E C042 114.0(3) . . ?
C011 C02E C3 114.3(5) . . ?
C011 C02E C4 105.4(3) . . ?
C03Y C02E C011 110.5(4) . . ?
C03Y C02E C040 109.8(4) . . ?
C03Y C02E C042 109.6(4) . . ?
C042 C02E C040 106.2(4) . . ?
C3 C02E C4 104.2(6) . . ?
C5 C02E C011 111.6(3) . . ?
C5 C02E C3 110.5(5) . . ?
C5 C02E C4 110.5(5) . . ?
C01A C02F H02F 119.7 . . ?
C02I C02F C01A 120.5(2) . . ?
C02I C02F H02F 119.7 . . ?
C44 C02G C02A 177.6(3) . . ?
C02A C02H H02H 119.7 . . ?
C02A C02H C02K 120.5(2) . . ?
C02K C02H H02H 119.7 . . ?
C00L C02I H02I 119.3 . . ?
C02F C02I C00L 121.5(2) . . ?
C02F C02I H02I 119.3 . . ?
C00Y C02J C028 120.6(2) . . ?
C00Y C02J H02J 119.7 . . ?
C028 C02J H02J 119.7 . . ?
C015 C02K H02K 119.2 . . ?
C02H C02K C015 121.7(2) . . ?
C02H C02K H02K 119.2 . . ?
C016 C02L H02L 119.9 . . ?
C016 C02L C02N 120.2(2) . . ?
C02N C02L H02L 119.9 . . ?
C02Q C50 C01K 173.3(3) . . ?
C00K C02N H02N 118.9 . . ?
C02L C02N C00K 122.2(2) . . ?
C02L C02N H02N 118.9 . . ?
C00O C02O H02O 120.7 . . ?
C02T C02O C00O 118.6(2) . . ?
C02T C02O H02O 120.7 . . ?
C01N C02P H02P 121.2 . . ?
C036 C02P C01N 117.7(2) . . ?
C036 C02P H02P 121.2 . . ?
C50 C02Q C01A 178.2(3) . . ?
C01V C02R H02R 121.1 . . ?
C03E C02R C01V 117.9(3) . . ?
C03E C02R H02R 121.1 . . ?
C00K C02S H02S 119.0 . . ?
C034 C02S C00K 122.1(2) . . ?
C034 C02S H02S 119.0 . . ?
C02O C02T H02T 119.5 . . ?
C02O C02T C02Z 120.9(2) . . ?
C02Z C02T H02T 119.5 . . ?
C011 C02U H02U 119.3 . . ?
C032 C02U C011 121.5(2) . . ?
C032 C02U H02U 119.3 . . ?
C00Q C02V H02V 120.8 . . ?
C038 C02V C00Q 118.4(2) . . ?
C038 C02V H02V 120.8 . . ?
C01X C02W H02W 119.2 . . ?
C01X C02W C038 121.5(2) . . ?
C038 C02W H02W 119.2 . . ?
C015 C02X H02X 119.0 . . ?
C031 C02X C015 121.9(2) . . ?
C031 C02X H02X 119.0 . . ?
C00Z C02Y H02Y 120.7 . . ?
C030 C02Y C00Z 118.7(3) . . ?
C030 C02Y H02Y 120.7 . . ?
C02B C02Z C02T 121.7(2) . . ?
C02B C02Z H02Z 119.1 . . ?
C02T C02Z H02Z 119.1 . . ?
C02Y C030 H030 119.3 . . ?
C02Y C030 C036 121.4(3) . . ?
C036 C030 H030 119.3 . . ?
C02A C031 H031 120.0 . . ?
C02X C031 C02A 120.0(2) . . ?
C02X C031 H031 120.0 . . ?
C01J C032 H032 119.7 . . ?
C02U C032 C01J 120.6(2) . . ?
C02U C032 H032 119.7 . . ?
C037 C033 H033 119.6 . . ?
C037 C033 C03A 120.9(2) . . ?
C03A C033 H033 119.6 . . ?
C016 C034 H034 119.7 . . ?
C02S C034 C016 120.6(2) . . ?
C02S C034 H034 119.7 . . ?
C023 C035 H035 120.9 . . ?
C03I C035 C023 118.3(3) . . ?
C03I C035 H035 120.9 . . ?
C02P C036 C030 121.3(2) . . ?
C02P C036 H036 119.3 . . ?
C030 C036 H036 119.3 . . ?
C01B C037 H037 120.8 . . ?
C033 C037 C01B 118.5(2) . . ?
C033 C037 H037 120.8 . . ?
C02V C038 C02W 121.2(3) . . ?
C02V C038 H038 119.4 . . ?
C02W C038 H038 119.4 . . ?
C01Z C039 H039 119.8 . . ?
C01Z C039 C03F 120.5(3) . . ?
C03F C039 H039 119.8 . . ?
C029 C03A C033 121.8(2) . . ?
C029 C03A H03G 119.1 . . ?
C033 C03A H03G 119.1 . . ?
C01E C03B H03Q 109.5 . . ?
C01E C03B H03R 109.5 . . ?
C01E C03B H03S 109.5 . . ?
H03Q C03B H03R 109.5 . . ?
H03Q C03B H03S 109.5 . . ?
H03R C03B H03S 109.5 . . ?
C03H C03C H03Z 119.2 . . ?
C03H C03C C03I 121.6(3) . . ?
C03I C03C H03Z 119.2 . . ?
C017 C03D H03T 120.7 . . ?
C03F C03D C017 118.6(3) . . ?
C03F C03D H03T 120.7 . . ?
C02R C03E H8 119.4 . . ?
C02R C03E C03J 121.2(3) . . ?
C03J C03E H8 119.4 . . ?
C039 C03F H03U 119.1 . . ?
C03D C03F C039 121.7(3) . . ?
C03D C03F H03U 119.1 . . ?
C01P C03G H9 120.8 . . ?
C03J C03G C01P 118.4(3) . . ?
C03J C03G H9 120.8 . . ?
C01Y C03H H03 120.7 . . ?
C03C C03H C01Y 118.6(3) . . ?
C03C C03H H03 120.7 . . ?
C035 C03I C03C 120.9(3) . . ?
C035 C03I H1 119.6 . . ?
C03C C03I H1 119.6 . . ?
C03E C03J H10 119.3 . . ?
C03G C03J C03E 121.5(3) . . ?
C03G C03J H10 119.3 . . ?
C025 C03K H2 109.5 . . ?
C025 C03K H 109.5 . . ?
C025 C03K HA 109.5 . . ?
H2 C03K H 109.5 . . ?
H2 C03K HA 109.5 . . ?
H C03K HA 109.5 . . ?
C021 C03L H03H 109.5 . . ?
C021 C03L H03I 109.5 . . ?
C021 C03L H03J 109.5 . . ?
H03H C03L H03I 109.5 . . ?
H03H C03L H03J 109.5 . . ?
H03I C03L H03J 109.5 . . ?
C024 C03M H5 109.5 . . ?
C024 C03M HB 109.5 . . ?
C024 C03M HC 109.5 . . ?
H5 C03M HB 109.5 . . ?
H5 C03M HC 109.5 . . ?
HB C03M HC 109.5 . . ?
C01E C03N H03V 109.5 . . ?
C01E C03N H03W 109.5 . . ?
C01E C03N H03X 109.5 . . ?
H03V C03N H03W 109.5 . . ?
H03V C03N H03X 109.5 . . ?
H03W C03N H03X 109.5 . . ?
C025 C03O H3 109.5 . . ?
C025 C03O HD 109.5 . . ?
C025 C03O HE 109.5 . . ?
H3 C03O HD 109.5 . . ?
H3 C03O HE 109.5 . . ?
HD C03O HE 109.5 . . ?
C024 C03P H6 109.5 . . ?
C024 C03P HF 109.5 . . ?
C024 C03P HG 109.5 . . ?
H6 C03P HF 109.5 . . ?
H6 C03P HG 109.5 . . ?
HF C03P HG 109.5 . . ?
C021 C03Q H03K 109.5 . . ?
C021 C03Q H03L 109.5 . . ?
C021 C03Q H03M 109.5 . . ?
H03K C03Q H03L 109.5 . . ?
H03K C03Q H03M 109.5 . . ?
H03L C03Q H03M 109.5 . . ?
C025 C03R H4 109.5 . . ?
C025 C03R HH 109.5 . . ?
C025 C03R HI 109.5 . . ?
H4 C03R HH 109.5 . . ?
H4 C03R HI 109.5 . . ?
HH C03R HI 109.5 . . ?
C024 C03S H7 109.5 . . ?
C024 C03S HJ 109.5 . . ?
C024 C03S HK 109.5 . . ?
H7 C03S HJ 109.5 . . ?
H7 C03S HK 109.5 . . ?
HJ C03S HK 109.5 . . ?
C01E C03T H03Y 109.5 . . ?
C01E C03T HL 109.5 . . ?
C01E C03T HM 109.5 . . ?
H03Y C03T HL 109.5 . . ?
H03Y C03T HM 109.5 . . ?
HL C03T HM 109.5 . . ?
C01L C03U H11 109.5 . . ?
C01L C03U HN 109.5 . . ?
C01L C03U HO 109.5 . . ?
H11 C03U HN 109.5 . . ?
H11 C03U HO 109.5 . . ?
HN C03U HO 109.5 . . ?
C01L C03V H12 109.5 . . ?
C01L C03V HP 109.5 . . ?
C01L C03V HQ 109.5 . . ?
H12 C03V HP 109.5 . . ?
H12 C03V HQ 109.5 . . ?
HP C03V HQ 109.5 . . ?
C021 C03W H03N 109.5 . . ?
C021 C03W H03O 109.5 . . ?
C021 C03W H03P 109.5 . . ?
H03N C03W H03O 109.5 . . ?
H03N C03W H03P 109.5 . . ?
H03O C03W H03P 109.5 . . ?
C01L C03X H13 109.5 . . ?
C01L C03X HR 109.5 . . ?
C01L C03X HS 109.5 . . ?
H13 C03X HR 109.5 . . ?
H13 C03X HS 109.5 . . ?
HR C03X HS 109.5 . . ?
C02E C03Y H03A 109.5 . . ?
C02E C03Y H03B 109.5 . . ?
C02E C03Y H03C 109.5 . . ?
H03A C03Y H03B 109.5 . . ?
H03A C03Y H03C 109.5 . . ?
H03B C03Y H03C 109.5 . . ?
C01C C03Z H03D 109.5 . . ?
C01C C03Z H03E 109.5 . . ?
C01C C03Z H03F 109.5 . . ?
H03D C03Z H03E 109.5 . . ?
H03D C03Z H03F 109.5 . . ?
H03E C03Z H03F 109.5 . . ?
C02E C040 H04A 109.5 . . ?
C02E C040 H04B 109.5 . . ?
C02E C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C01C C041 H04G 109.5 . . ?
C01C C041 H04H 109.5 . . ?
C01C C041 H04I 109.5 . . ?
H04G C041 H04H 109.5 . . ?
H04G C041 H04I 109.5 . . ?
H04H C041 H04I 109.5 . . ?
C02E C042 H04D 109.5 . . ?
C02E C042 H04E 109.5 . . ?
C02E C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C01C C043 H04J 109.5 . . ?
C01C C043 H04K 109.5 . . ?
C01C C043 H04L 109.5 . . ?
H04J C043 H04K 109.5 . . ?
H04J C043 H04L 109.5 . . ?
H04K C043 H04L 109.5 . . ?
C01C C0 H0A 109.5 . . ?
C01C C0 H0B 109.5 . . ?
C01C C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01C C1 H1A 109.5 . . ?
C01C C1 H1B 109.5 . . ?
C01C C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01C C2 H2A 109.5 . . ?
C01C C2 H2B 109.5 . . ?
C01C C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02E C3 H3A 109.5 . . ?
C02E C3 H3B 109.5 . . ?
C02E C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C02E C4 H4A 109.5 . . ?
C02E C4 H4B 109.5 . . ?
C02E C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02E C5 H5A 109.5 . . ?
C02E C5 H5B 109.5 . . ?
C02E C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
S001 C00W C01B N00D 0.0(3) . . . . ?
S001 C00W C01B C037 178.7(2) . . . . ?
S001 C00W C029 C03A -178.0(2) . . . . ?
S002 C014 C01X C02W -177.4(2) . . . . ?
S003 C010 C02B C02Z -178.5(2) . . . . ?
S004 C00S C017 N009 0.4(3) . . . . ?
S004 C00S C017 C03D -178.9(2) . . . . ?
S004 C00S C01Z C039 178.4(2) . . . . ?
S005 C023 C035 C03I 177.8(2) . . . . ?
S006 C01N C02P C036 178.6(2) . . . . ?
S007 C01V C02R C03E -178.5(2) . . . . ?
N008 C00O C010 S003 -0.6(3) . . . . ?
N008 C00O C010 C02B -180.0(2) . . . . ?
N008 C00O C02O C02T 179.0(2) . . . . ?
N009 C017 C03D C03F -178.4(3) . . . . ?
N00A C00Q C014 S002 -0.4(3) . . . . ?
N00A C00Q C014 C01X -178.8(2) . . . . ?
N00A C00Q C02V C038 177.9(2) . . . . ?
N00B C00Z C01N S006 0.6(3) . . . . ?
N00B C00Z C01N C02P 179.9(2) . . . . ?
N00B C00Z C02Y C030 -179.2(2) . . . . ?
N00C C01Y C023 S005 0.7(3) . . . . ?
N00C C01Y C023 C035 179.8(2) . . . . ?
N00C C01Y C03H C03C -178.6(3) . . . . ?
N00D C01B C037 C033 178.1(3) . . . . ?
N00E C01P C01V S007 -0.3(3) . . . . ?
N00E C01P C01V C02R -179.7(2) . . . . ?
N00E C01P C03G C03J 178.6(3) . . . . ?
C00F S003 C010 C00O 0.65(18) . . . . ?
C00F S003 C010 C02B -180.0(2) . . . . ?
C00F N008 C00O C010 0.1(3) . . . . ?
C00F N008 C00O C02O -178.8(2) . . . . ?
C00H C00X C01D C00P 0.3(4) . . . . ?
C00H C020 C02C C00P 0.8(4) . . . . ?
C00I S004 C00S C017 0.12(19) . . . . ?
C00I S004 C00S C01Z -179.1(2) . . . . ?
C00I N009 C017 C00S -0.8(3) . . . . ?
C00I N009 C017 C03D 178.4(3) . . . . ?
C00J S005 C023 C01Y -0.26(19) . . . . ?
C00J S005 C023 C035 -179.3(2) . . . . ?
C00J N00C C01Y C023 -0.8(3) . . . . ?
C00J N00C C01Y C03H 178.3(3) . . . . ?
C00K C02S C034 C016 -0.3(5) . . . . ?
C00L C01F C01Q C01A 0.2(4) . . . . ?
C00M C00T C018 C00Y 0.8(4) . . . . ?
C00M C028 C02J C00Y 0.6(4) . . . . ?
C00N S002 C014 C00Q 0.11(19) . . . . ?
C00N S002 C014 C01X 178.3(2) . . . . ?
C00N N00A C00Q C014 0.6(3) . . . . ?
C00N N00A C00Q C02V -177.9(2) . . . . ?
C00O N008 C00F S003 0.5(3) . . . . ?
C00O N008 C00F C47 178.2(2) . . . . ?
C00O C010 C02B C02Z 0.8(4) . . . . ?
C00O C02O C02T C02Z 0.9(4) . . . . ?
C00Q N00A C00N S002 -0.5(3) . . . . ?
C00Q N00A C00N C48 177.6(2) . . . . ?
C00Q C014 C01X C02W 0.6(4) . . . . ?
C00Q C02V C038 C02W 0.8(4) . . . . ?
C00R C012 C01H C01R 0.4(4) . . . . ?
C00S S004 C00I N009 -0.6(2) . . . . ?
C00S S004 C00I C46 179.2(2) . . . . ?
C00S C017 C03D C03F 0.8(4) . . . . ?
C00S C01Z C039 C03F 0.0(4) . . . . ?
C00T C00M C021 C03L 55.9(3) . . . . ?
C00T C00M C021 C03Q 179.7(3) . . . . ?
C00T C00M C021 C03W -62.4(3) . . . . ?
C00T C00M C028 C02J -1.3(4) . . . . ?
C00U S001 C00W C01B -0.08(19) . . . . ?
C00U S001 C00W C029 178.8(2) . . . . ?
C00U N00D C01B C00W 0.2(3) . . . . ?
C00U N00D C01B C037 -178.4(3) . . . . ?
C00V S006 C01N C00Z -0.36(18) . . . . ?
C00V S006 C01N C02P -179.5(2) . . . . ?
C00V N00B C00Z C01N -0.6(3) . . . . ?
C00V N00B C00Z C02Y 178.9(2) . . . . ?
C00W S001 C00U N00D 0.2(2) . . . . ?
C00W S001 C00U C45 -178.6(2) . . . . ?
C00W C01B C037 C033 -0.5(4) . . . . ?
C00W C029 C03A C033 -0.5(4) . . . . ?
C00X C00H C01C C03Z -154.6(4) . . . . ?
C00X C00H C01C C041 87.6(4) . . . . ?
C00X C00H C01C C043 -32.2(4) . . . . ?
C00X C00H C01C C0 40.5(5) . . . . ?
C00X C00H C01C C1 -76.7(5) . . . . ?
C00X C00H C01C C2 166.1(7) . . . . ?
C00X C00H C020 C02C -1.4(4) . . . . ?
C00Z N00B C00V S006 0.3(3) . . . . ?
C00Z N00B C00V C44 -178.2(2) . . . . ?
C00Z C01N C02P C036 -0.5(4) . . . . ?
C00Z C02Y C030 C036 -0.7(4) . . . . ?
C010 S003 C00F N008 -0.7(2) . . . . ?
C010 S003 C00F C47 -178.6(2) . . . . ?
C010 C00O C02O C02T 0.2(4) . . . . ?
C010 C02B C02Z C02T 0.3(4) . . . . ?
C011 C02U C032 C01J 0.5(5) . . . . ?
C012 C00R C01I C00G -0.2(4) . . . . ?
C012 C01H C01R C00G -0.8(4) . . . . ?
C014 S002 C00N N00A 0.2(2) . . . . ?
C014 S002 C00N C48 -178.0(2) . . . . ?
C014 C00Q C02V C038 -0.5(4) . . . . ?
C014 C01X C02W C038 -0.2(4) . . . . ?
C015 C02X C031 C02A -0.6(5) . . . . ?
C016 C02L C02N C00K 0.1(4) . . . . ?
C017 N009 C00I S004 0.9(3) . . . . ?
C017 N009 C00I C46 -178.9(2) . . . . ?
C017 C00S C01Z C039 -0.8(4) . . . . ?
C017 C03D C03F C039 -1.6(5) . . . . ?
C018 C00Y C02J C028 0.9(4) . . . . ?
C01A C02F C02I C00L 0.5(4) . . . . ?
C01B N00D C00U S001 -0.3(3) . . . . ?
C01B N00D C00U C45 178.4(2) . . . . ?
C01B C00W C029 C03A 0.8(4) . . . . ?
C01C C00H C00X C01D -179.9(2) . . . . ?
C01C C00H C020 C02C 179.4(2) . . . . ?
C01D C00P C02C C020 0.4(4) . . . . ?
C01E C00G C01I C00R -178.1(2) . . . . ?
C01E C00G C01R C01H 178.5(2) . . . . ?
C01F C00L C01L C03U 43.5(3) . . . . ?
C01F C00L C01L C03V 168.0(3) . . . . ?
C01F C00L C01L C03X -74.2(3) . . . . ?
C01F C00L C02I C02F -1.2(4) . . . . ?
C01I C00G C01E C03B -47.6(3) . . . . ?
C01I C00G C01E C03N -169.2(2) . . . . ?
C01I C00G C01E C03T 71.9(3) . . . . ?
C01I C00G C01R C01H 0.6(4) . . . . ?
C01I C00R C012 C01H 0.1(4) . . . . ?
C01I C00R C012 C01S -178.7(2) . . . . ?
C01J C01O C027 C011 1.2(4) . . . . ?
C01K S007 C01V C01P 0.29(19) . . . . ?
C01K S007 C01V C02R 179.7(2) . . . . ?
C01K N00E C01P C01V 0.1(3) . . . . ?
C01K N00E C01P C03G -178.3(2) . . . . ?
C01L C00L C01F C01Q 178.2(2) . . . . ?
C01L C00L C02I C02F -178.5(2) . . . . ?
C01M C00P C01D C00X 179.3(2) . . . . ?
C01M C00P C02C C020 -179.9(2) . . . . ?
C01N S006 C00V N00B 0.0(2) . . . . ?
C01N S006 C00V C44 178.6(2) . . . . ?
C01N C00Z C02Y C030 0.2(4) . . . . ?
C01N C02P C036 C030 0.0(4) . . . . ?
C01O C01J C032 C02U 1.3(4) . . . . ?
C01P N00E C01K S007 0.1(3) . . . . ?
C01P N00E C01K C50 178.4(2) . . . . ?
C01P C01V C02R C03E 0.9(4) . . . . ?
C01P C03G C03J C03E 1.2(5) . . . . ?
C01Q C01A C02F C02I 0.6(4) . . . . ?
C01R C00G C01E C03B 134.6(2) . . . . ?
C01R C00G C01E C03N 13.0(3) . . . . ?
C01R C00G C01E C03T -106.0(3) . . . . ?
C01R C00G C01I C00R -0.1(4) . . . . ?
C01S C012 C01H C01R 179.2(2) . . . . ?
C01T C016 C02L C02N -180.0(3) . . . . ?
C01T C016 C034 C02S -179.9(3) . . . . ?
C01V S007 C01K N00E -0.2(2) . . . . ?
C01V S007 C01K C50 -178.6(2) . . . . ?
C01V C01P C03G C03J 0.2(4) . . . . ?
C01V C02R C03E C03J 0.5(4) . . . . ?
C01X C02W C038 C02V -0.5(4) . . . . ?
C01Y N00C C00J S005 0.6(3) . . . . ?
C01Y N00C C00J C49 -177.6(2) . . . . ?
C01Y C023 C035 C03I -1.1(4) . . . . ?
C01Z C00S C017 N009 179.7(2) . . . . ?
C01Z C00S C017 C03D 0.4(4) . . . . ?
C01Z C039 C03F C03D 1.3(5) . . . . ?
C020 C00H C00X C01D 0.8(3) . . . . ?
C020 C00H C01C C03Z 24.6(4) . . . . ?
C020 C00H C01C C041 -93.2(4) . . . . ?
C020 C00H C01C C043 147.0(4) . . . . ?
C020 C00H C01C C0 -140.3(5) . . . . ?
C020 C00H C01C C1 102.5(5) . . . . ?
C020 C00H C01C C2 -14.7(7) . . . . ?
C021 C00M C00T C018 178.9(2) . . . . ?
C021 C00M C028 C02J -179.5(2) . . . . ?
C023 S005 C00J N00C -0.2(2) . . . . ?
C023 S005 C00J C49 178.2(2) . . . . ?
C023 C01Y C03H C03C 0.5(4) . . . . ?
C023 C035 C03I C03C 0.4(4) . . . . ?
C024 C015 C02K C02H -178.1(2) . . . . ?
C024 C015 C02X C031 178.7(3) . . . . ?
C025 C00K C02N C02L 177.4(2) . . . . ?
C025 C00K C02S C034 -177.3(3) . . . . ?
C026 C00Y C018 C00T 178.5(2) . . . . ?
C026 C00Y C02J C028 -179.2(2) . . . . ?
C027 C011 C02E C03Y -141.9(4) . . . . ?
C027 C011 C02E C040 98.7(4) . . . . ?
C027 C011 C02E C042 -18.1(5) . . . . ?
C027 C011 C02E C3 -171.9(6) . . . . ?
C027 C011 C02E C4 -58.1(6) . . . . ?
C027 C011 C02E C5 61.8(6) . . . . ?
C027 C011 C02U C032 -1.5(4) . . . . ?
C028 C00M C00T C018 0.6(4) . . . . ?
C028 C00M C021 C03L -125.9(3) . . . . ?
C028 C00M C021 C03Q -2.1(4) . . . . ?
C028 C00M C021 C03W 115.8(3) . . . . ?
C029 C00W C01B N00D -179.0(2) . . . . ?
C029 C00W C01B C037 -0.3(4) . . . . ?
C02A C02H C02K C015 -0.7(4) . . . . ?
C02C C00P C01D C00X -1.0(4) . . . . ?
C02D C01J C01O C027 178.6(2) . . . . ?
C02D C01J C032 C02U -179.4(3) . . . . ?
C02E C011 C027 C01O -178.7(2) . . . . ?
C02E C011 C02U C032 177.9(3) . . . . ?
C02F C01A C01Q C01F -0.9(4) . . . . ?
C02G C02A C02H C02K 179.8(2) . . . . ?
C02G C02A C031 C02X -179.2(3) . . . . ?
C02H C02A C031 C02X 0.7(4) . . . . ?
C02I C00L C01F C01Q 0.9(4) . . . . ?
C02I C00L C01L C03U -139.3(3) . . . . ?
C02I C00L C01L C03V -14.8(4) . . . . ?
C02I C00L C01L C03X 102.9(3) . . . . ?
C02J C00Y C018 C00T -1.6(4) . . . . ?
C02K C015 C024 C03M -29.8(3) . . . . ?
C02K C015 C024 C03P 88.6(3) . . . . ?
C02K C015 C024 C03S -152.0(3) . . . . ?
C02K C015 C02X C031 -0.2(4) . . . . ?
C02L C016 C034 C02S -1.0(4) . . . . ?
C02N C00K C025 C03K 142.0(3) . . . . ?
C02N C00K C025 C03O 19.4(4) . . . . ?
C02N C00K C025 C03R -99.5(3) . . . . ?
C02N C00K C02S C034 1.4(4) . . . . ?
C02O C00O C010 S003 178.36(19) . . . . ?
C02O C00O C010 C02B -1.1(4) . . . . ?
C02O C02T C02Z C02B -1.2(4) . . . . ?
C02Q C01A C01Q C01F 178.8(2) . . . . ?
C02Q C01A C02F C02I -179.1(2) . . . . ?
C02R C03E C03J C03G -1.6(5) . . . . ?
C02S C00K C025 C03K -39.4(3) . . . . ?
C02S C00K C025 C03O -162.0(3) . . . . ?
C02S C00K C025 C03R 79.1(3) . . . . ?
C02S C00K C02N C02L -1.3(4) . . . . ?
C02U C011 C027 C01O 0.6(4) . . . . ?
C02U C011 C02E C03Y 38.7(5) . . . . ?
C02U C011 C02E C040 -80.6(5) . . . . ?
C02U C011 C02E C042 162.6(4) . . . . ?
C02U C011 C02E C3 8.8(7) . . . . ?
C02U C011 C02E C4 122.6(6) . . . . ?
C02U C011 C02E C5 -117.5(5) . . . . ?
C02V C00Q C014 S002 178.1(2) . . . . ?
C02V C00Q C014 C01X -0.2(4) . . . . ?
C02X C015 C024 C03M 151.3(3) . . . . ?
C02X C015 C024 C03P -90.2(3) . . . . ?
C02X C015 C024 C03S 29.1(4) . . . . ?
C02X C015 C02K C02H 0.9(4) . . . . ?
C02Y C00Z C01N S006 -178.86(19) . . . . ?
C02Y C00Z C01N C02P 0.4(4) . . . . ?
C02Y C030 C036 C02P 0.6(4) . . . . ?
C031 C02A C02H C02K -0.1(4) . . . . ?
C032 C01J C01O C027 -2.1(4) . . . . ?
C034 C016 C02L C02N 1.1(4) . . . . ?
C037 C033 C03A C029 -0.4(5) . . . . ?
C03A C033 C037 C01B 0.8(5) . . . . ?
C03G C01P C01V S007 178.2(2) . . . . ?
C03G C01P C01V C02R -1.2(4) . . . . ?
C03H C01Y C023 S005 -178.5(2) . . . . ?
C03H C01Y C023 C035 0.6(4) . . . . ?
C03H C03C C03I C035 0.7(5) . . . . ?
C03I C03C C03H C01Y -1.1(5) . . . . ?

_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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.809
