# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_exp_2967
_audit_block_doi                 10.5517/ccdc.csd.cc2d5f34
_database_code_depnum_ccdc_archive 'CCDC 2209745'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-Me_sod
_chemical_formula_moiety         'C8.5 H7 O3 S, C22 H24 N'
_chemical_formula_sum            'C30.50 H31 N O3 S'
_chemical_formula_weight         491.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           208
_space_group_name_H-M_alt        'P 42 3 2'
_space_group_name_Hall           'P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   30.8219(6)
_cell_length_b                   30.8219(6)
_cell_length_c                   30.8219(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29280.5(17)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    213
_cell_measurement_theta_max      64.4700
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32340
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.549
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  62.00   0.50    1.00    --    0.00  37.00 -30.00   88
  2  ω    156.00 181.00   0.50   15.00    --   94.90  30.00-180.00   50
  3  ω     67.00 145.00   0.50   15.00    --   94.90   0.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0479619000
_diffrn_orient_matrix_UB_12      -0.0114687000
_diffrn_orient_matrix_UB_13      -0.0084515000
_diffrn_orient_matrix_UB_21      -0.0117662000
_diffrn_orient_matrix_UB_22      -0.0486471000
_diffrn_orient_matrix_UB_23      -0.0004171000
_diffrn_orient_matrix_UB_31      -0.0082396000
_diffrn_orient_matrix_UB_32      0.0023900000
_diffrn_orient_matrix_UB_33      -0.0491209000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                6135
_reflns_number_total             9679
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00H-C00S
 1.54 with sigma of 0.02
 C27-C25
 1.54 with sigma of 0.02
 C00T-C28
 1.54 with sigma of 0.02
 C28-C00T
 1.48 with sigma of 0.02
 C27-C26
 2.54 with sigma of 0.04
 C00I-C28
 2.54 with sigma of 0.04
 C00R-C28
 2.54 with sigma of 0.04
 C27-C23
 2.54 with sigma of 0.04
 C00O-C00H
 2.54 with sigma of 0.04
 C00W-C00H
 2.54 with sigma of 0.04
 C28-C00R
 2.4 with sigma of 0.04
3. Restrained planarity
 C00K, C22, C26, C25, C23, C00Y, C27, C24
 with sigma of 0.1
 C21, C00J, C00I, C00T, C00R, C00N, C28, C24
 with sigma of 0.1
 C00F, C00M, C00U, C00O, C00S, C00W, C00H, C24
 with sigma of 0.1
4. Rigid bond restraints
 C28, C00T, C00R, C00I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C27 \\sim C25 \\sim C26 \\sim C23 \\sim C00Y \\sim C00K \\sim C22 \\sim C00F:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
6. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H19A(0.5) H19B(0.5) H17A(0.5) H17B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C17(H17A,H17B)
7.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C00G(H00G), C00L(H00L), C00Q(H00Q), C00J(H00J), C00I(H00I),
 C00R(H00R), C00N(H00N), C00F(H00F), C00U(H00U), C00O(H00O), C00W(H00W),
 C22(H22), C26(H26), C23(H23), C00Y(H00Y)
7.c Fitted hexagon refined as free rotating group:
 C16(C15,C00G,C14,C00L,C00Q), C21(C00J,C00I,C00T,C00R,C00N), C00F(C00M,C00U,
 C00O,C00S,C00W), C00K(C22,C26,C25,C23,C00Y)
7.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C00H(H00A,H00B,H00C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_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 0.41039(4) 1.00225(5) 0.31206(4) 0.0744(4) Uani 1 1 d . . . . .
O002 O 0.45006(13) 1.0022(3) 0.33086(16) 0.144(3) Uani 1 1 d . . . . .
C18 C 0.27947(13) 1.00054(14) 0.45889(12) 0.0503(8) Uani 1 1 d . . . . .
N1 N 0.50169(14) 0.91748(14) 0.30816(12) 0.0661(10) Uani 1 1 d . . . . .
H1A H 0.512964 0.908419 0.283172 0.079 Uiso 1 1 calc R U . . .
H1B H 0.518589 0.937989 0.319468 0.079 Uiso 1 1 calc R U . . .
H1C H 0.475311 0.928250 0.303480 0.079 Uiso 1 1 calc R U . . .
C16 C 0.31036(10) 1.00228(10) 0.42017(10) 0.0533(9) Uani 1 1 d G . . . .
C15 C 0.33596(16) 0.96585(11) 0.41299(15) 0.148(5) Uani 1 1 d G . . . .
H15 H 0.332618 0.941400 0.430349 0.177 Uiso 1 1 calc R U . . .
C00G C 0.36656(16) 0.96597(12) 0.37986(16) 0.141(4) Uani 1 1 d G . . . .
H00G H 0.383693 0.941601 0.375059 0.169 Uiso 1 1 calc R U . . .
C14 C 0.37156(11) 1.00252(13) 0.35391(11) 0.0661(12) Uani 1 1 d G . . . .
C00L C 0.34596(16) 1.03894(12) 0.36109(16) 0.164(5) Uani 1 1 d G . . . .
H00L H 0.349306 1.063393 0.343733 0.196 Uiso 1 1 calc R U . . .
C00Q C 0.31536(16) 1.03882(11) 0.39422(16) 0.141(4) Uani 1 1 d G . . . .
H00Q H 0.298231 1.063194 0.399023 0.169 Uiso 1 1 calc R U . . .
C20 C 0.250000 1.04057(14) 0.45943(14) 0.0492(12) Uani 1 2 d S T P . .
H20A H 0.267752 1.066553 0.459245 0.059 Uiso 0.5 1 calc R U P . .
H20B H 0.232249 1.040759 0.433446 0.059 Uiso 0.5 1 calc R U P . .
C19 C 0.30732(17) 1.000000 0.500000 0.0501(11) Uani 1 2 d S T P . .
H19A H 0.325829 0.974553 0.499664 0.060 Uiso 0.5 1 calc R U P . .
H19B H 0.325827 1.025448 0.500336 0.060 Uiso 0.5 1 calc R U P . .
C17 C 0.250000 0.95998(15) 0.45998(15) 0.0662(17) Uani 1 2 d S T P . .
H17A H 0.267981 0.934159 0.459607 0.079 Uiso 0.5 1 calc R U P . .
H17B H 0.232020 0.959605 0.434159 0.079 Uiso 0.5 1 calc R U P . .
O00A O 0.41460(15) 1.04892(16) 0.29689(17) 0.1017(14) Uani 1 1 d . . . . .
O00B O 0.39495(17) 0.97619(18) 0.27793(16) 0.1134(17) Uani 1 1 d . . . . .
C21 C 0.44608(11) 0.87089(17) 0.34695(15) 0.0851(16) Uani 1 1 d G . . . .
C00J C 0.41863(13) 0.87124(17) 0.31117(12) 0.105(2) Uani 1 1 d G . . . .
H00J H 0.429740 0.876864 0.283687 0.126 Uiso 1 1 calc R U . . .
C00I C 0.37457(13) 0.8632(2) 0.31647(15) 0.114(2) Uani 1 1 d DG U . . .
H00I H 0.356205 0.863442 0.292528 0.137 Uiso 1 1 calc R U . . .
C00T C 0.35796(12) 0.8548(2) 0.35755(18) 0.190(6) Uani 1 1 d DG U . . .
C00R C 0.38541(17) 0.8544(2) 0.39333(14) 0.136(3) Uani 1 1 d DG U . . .
H00R H 0.374297 0.848826 0.420810 0.164 Uiso 1 1 calc R U . . .
C00N C 0.42947(15) 0.86249(19) 0.38803(13) 0.109(2) Uani 1 1 d G . . . .
H00N H 0.447832 0.862247 0.411970 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4986(2) 0.87882(19) 0.34015(18) 0.0841(16) Uani 1 1 d . . . . .
C00F C 0.5491(2) 0.86557(17) 0.40033(19) 0.141(4) Uani 1 1 d G . . . .
H00F H 0.555638 0.839142 0.387302 0.169 Uiso 1 1 calc R U . . .
C00M C 0.51939(16) 0.89348(16) 0.38106(12) 0.0852(17) Uani 1 1 d G . . . .
C00U C 0.5096(2) 0.93297(17) 0.40053(19) 0.191(7) Uani 1 1 d G . . . .
H00U H 0.489756 0.951643 0.387640 0.229 Uiso 1 1 calc R U . . .
C00O C 0.5296(3) 0.94455(18) 0.4393(2) 0.145(4) Uani 1 1 d DG . . . .
H00O H 0.523097 0.970974 0.452297 0.174 Uiso 1 1 calc R U . . .
C00S C 0.5593(2) 0.9166(2) 0.45854(18) 0.126(3) Uani 1 1 d DG . . . .
C00W C 0.5691(3) 0.8771(2) 0.4391(2) 0.234(9) Uani 1 1 d DG . . . .
H00W H 0.588979 0.858472 0.451959 0.281 Uiso 1 1 calc R U . . .
C00H C 0.5800(3) 0.9340(4) 0.5016(3) 0.157(5) Uani 1 1 d D . . . .
H00A H 0.576558 0.964870 0.503042 0.236 Uiso 1 1 calc R U . . .
H00B H 0.610346 0.926864 0.502097 0.236 Uiso 1 1 calc R U . . .
H00C H 0.565842 0.920740 0.525948 0.236 Uiso 1 1 calc R U . . .
C00K C 0.5173(2) 0.84024(18) 0.3169(2) 0.113(3) Uani 1 1 d G U . . .
C22 C 0.5025(2) 0.7990(2) 0.3276(3) 0.154(4) Uani 1 1 d G U . . .
H22 H 0.480325 0.795680 0.347737 0.185 Uiso 1 1 calc R U . . .
C26 C 0.5210(3) 0.76270(18) 0.3082(4) 0.218(7) Uani 1 1 d DG U . . .
H26 H 0.511164 0.735102 0.315412 0.261 Uiso 1 1 calc R U . . .
C25 C 0.5542(3) 0.7677(2) 0.2781(4) 0.216(7) Uani 1 1 d DG U . . .
C23 C 0.5690(3) 0.8089(3) 0.2674(3) 0.218(7) Uani 1 1 d DG U . . .
H23 H 0.591178 0.812215 0.247233 0.262 Uiso 1 1 calc R U . . .
C00Y C 0.5505(2) 0.8452(2) 0.2867(2) 0.163(5) Uani 1 1 d G U . . .
H00Y H 0.560340 0.872794 0.279558 0.196 Uiso 1 1 calc R U . . .
C28 C 0.3076(3) 0.8467(5) 0.3561(7) 0.238(8) Uani 1 1 d D U . . .
H28A H 0.292832 0.873820 0.352140 0.357 Uiso 1 1 calc R U . . .
H28B H 0.298430 0.833728 0.382934 0.357 Uiso 1 1 calc R U . . .
H28C H 0.300823 0.827588 0.332500 0.357 Uiso 1 1 calc R U . . .
C27 C 0.5749(8) 0.7259(6) 0.2596(8) 0.340(15) Uani 1 1 d D U . . .
H27A H 0.584320 0.707732 0.283050 0.511 Uiso 1 1 calc R U . . .
H27B H 0.599293 0.733441 0.241797 0.511 Uiso 1 1 calc R U . . .
H27C H 0.553822 0.710660 0.242452 0.511 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
S001 O002 1.353(5) . ?
S001 C14 1.760(2) . ?
S001 O00A 1.518(5) . ?
S001 O00B 1.407(5) . ?
C18 C16 1.528(4) . ?
C18 C20 1.532(6) . ?
C18 C19 1.530(5) . ?
C18 C17 1.546(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C24 1.550(7) . ?
C16 C15 1.3900 . ?
C16 C00Q 1.3900 . ?
C15 H15 0.9300 . ?
C15 C00G 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C14 1.3900 . ?
C14 C00L 1.3900 . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.3900 . ?
C00Q H00Q 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C21 C00J 1.3900 . ?
C21 C00N 1.3900 . ?
C21 C24 1.650(8) . ?
C00J H00J 0.9300 . ?
C00J C00I 1.3900 . ?
C00I H00I 0.9300 . ?
C00I C00T 1.3900 . ?
C00T C00R 1.3900 . ?
C00T C28 1.573(9) . ?
C00R H00R 0.9300 . ?
C00R C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C24 C00M 1.485(7) . ?
C24 C00K 1.504(7) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.3900 . ?
C00F C00W 1.3900 . ?
C00M C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00U C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.3900 . ?
C00S C00W 1.3900 . ?
C00S C00H 1.565(10) . ?
C00W H00W 0.9300 . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00C 0.9600 . ?
C00K C22 1.3900 . ?
C00K C00Y 1.3900 . ?
C22 H22 0.9300 . ?
C22 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 C23 1.3900 . ?
C25 C27 1.544(13) . ?
C23 H23 0.9300 . ?
C23 C00Y 1.3900 . ?
C00Y H00Y 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 S001 C14 107.5(2) . . ?
O002 S001 O00A 93.2(4) . . ?
O002 S001 O00B 128.7(4) . . ?
O00A S001 C14 106.2(2) . . ?
O00B S001 C14 108.7(3) . . ?
O00B S001 O00A 109.9(3) . . ?
C16 C18 C20 110.5(3) . . ?
C16 C18 C19 107.3(3) . . ?
C16 C18 C17 114.3(4) . . ?
C20 C18 C17 107.6(3) . . ?
C19 C18 C20 109.4(3) . . ?
C19 C18 C17 107.6(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
C15 C16 C18 116.7(3) . . ?
C15 C16 C00Q 120.0 . . ?
C00Q C16 C18 123.2(3) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C00G 120.0 . . ?
C00G C15 H15 120.0 . . ?
C15 C00G H00G 120.0 . . ?
C14 C00G C15 120.0 . . ?
C14 C00G H00G 120.0 . . ?
C00G C14 S001 119.6(2) . . ?
C00G C14 C00L 120.0 . . ?
C00L C14 S001 120.4(2) . . ?
C14 C00L H00L 120.0 . . ?
C14 C00L C00Q 120.0 . . ?
C00Q C00L H00L 120.0 . . ?
C16 C00Q H00Q 120.0 . . ?
C00L C00Q C16 120.0 . . ?
C00L C00Q H00Q 120.0 . . ?
C18 C20 C18 111.6(5) 19_566 . ?
C18 C20 H20A 109.3 19_566 . ?
C18 C20 H20A 109.3 . . ?
C18 C20 H20B 109.3 19_566 . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C18 C19 C18 111.8(4) 4_576 . ?
C18 C19 H19A 109.3 4_576 . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 4_576 . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C18 C17 C18 112.4(5) . 18_554 ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 18_554 . ?
C18 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 18_554 . ?
H17A C17 H17B 107.9 . . ?
C00J C21 C00N 120.0 . . ?
C00J C21 C24 119.7(3) . . ?
C00N C21 C24 120.3(3) . . ?
C21 C00J H00J 120.0 . . ?
C21 C00J C00I 120.0 . . ?
C00I C00J H00J 120.0 . . ?
C00J C00I H00I 120.0 . . ?
C00T C00I C00J 120.0 . . ?
C00T C00I H00I 120.0 . . ?
C00I C00T C00R 120.0 . . ?
C00I C00T C28 111.6(8) . . ?
C00R C00T C28 128.4(8) . . ?
C00T C00R H00R 120.0 . . ?
C00T C00R C00N 120.0 . . ?
C00N C00R H00R 120.0 . . ?
C21 C00N H00N 120.0 . . ?
C00R C00N C21 120.0 . . ?
C00R C00N H00N 120.0 . . ?
N1 C24 C21 104.8(5) . . ?
C00M C24 N1 106.2(4) . . ?
C00M C24 C21 111.1(4) . . ?
C00M C24 C00K 118.7(6) . . ?
C00K C24 N1 106.3(4) . . ?
C00K C24 C21 108.6(5) . . ?
C00M C00F H00F 120.0 . . ?
C00M C00F C00W 120.0 . . ?
C00W C00F H00F 120.0 . . ?
C00F C00M C24 117.3(4) . . ?
C00F C00M C00U 120.0 . . ?
C00U C00M C24 122.7(4) . . ?
C00M C00U H00U 120.0 . . ?
C00O C00U C00M 120.0 . . ?
C00O C00U H00U 120.0 . . ?
C00U C00O H00O 120.0 . . ?
C00U C00O C00S 120.0 . . ?
C00S C00O H00O 120.0 . . ?
C00O C00S C00W 120.0 . . ?
C00O C00S C00H 114.8(6) . . ?
C00W C00S C00H 125.2(6) . . ?
C00F C00W H00W 120.0 . . ?
C00S C00W C00F 120.0 . . ?
C00S C00W H00W 120.0 . . ?
C00S C00H H00A 109.5 . . ?
C00S C00H H00B 109.5 . . ?
C00S C00H H00C 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C22 C00K C24 119.0(4) . . ?
C22 C00K C00Y 120.0 . . ?
C00Y C00K C24 120.9(4) . . ?
C00K C22 H22 120.0 . . ?
C26 C22 C00K 120.0 . . ?
C26 C22 H22 120.0 . . ?
C22 C26 H26 120.0 . . ?
C22 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C27 117.3(11) . . ?
C23 C25 C26 120.0 . . ?
C23 C25 C27 122.6(11) . . ?
C25 C23 H23 120.0 . . ?
C25 C23 C00Y 120.0 . . ?
C00Y C23 H23 120.0 . . ?
C00K C00Y H00Y 120.0 . . ?
C23 C00Y C00K 120.0 . . ?
C23 C00Y H00Y 120.0 . . ?
C00T C28 H28A 109.5 . . ?
C00T C28 H28B 109.5 . . ?
C00T C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C14 C00L C00Q 180.0(3) . . . . ?
O002 S001 C14 C00G -69.1(5) . . . . ?
O002 S001 C14 C00L 110.9(5) . . . . ?
C18 C16 C15 C00G -176.4(3) . . . . ?
C18 C16 C00Q C00L 176.2(4) . . . . ?
N1 C24 C00M C00F -132.7(5) . . . . ?
N1 C24 C00M C00U 48.4(7) . . . . ?
N1 C24 C00K C22 -151.7(5) . . . . ?
N1 C24 C00K C00Y 31.9(7) . . . . ?
C16 C18 C20 C18 -176.5(4) . . . 19_566 ?
C16 C18 C19 C18 178.5(4) . . . 4_576 ?
C16 C18 C17 C18 178.0(4) . . . 18_554 ?
C16 C15 C00G C14 0.0 . . . . ?
C15 C16 C00Q C00L 0.0 . . . . ?
C15 C00G C14 S001 -180.0(3) . . . . ?
C15 C00G C14 C00L 0.0 . . . . ?
C00G C14 C00L C00Q 0.0 . . . . ?
C14 C00L C00Q C16 0.0 . . . . ?
C00Q C16 C15 C00G 0.0 . . . . ?
C20 C18 C16 C15 -173.5(3) . . . . ?
C20 C18 C16 C00Q 10.2(5) . . . . ?
C20 C18 C19 C18 58.6(2) . . . 4_576 ?
C20 C18 C17 C18 -58.9(2) . . . 18_554 ?
C19 C18 C16 C15 67.3(4) . . . . ?
C19 C18 C16 C00Q -109.0(4) . . . . ?
C19 C18 C20 C18 -58.6(2) . . . 19_566 ?
C19 C18 C17 C18 58.9(2) . . . 18_554 ?
C17 C18 C16 C15 -52.0(4) . . . . ?
C17 C18 C16 C00Q 131.7(4) . . . . ?
C17 C18 C20 C18 58.0(2) . . . 19_566 ?
C17 C18 C19 C18 -58.0(2) . . . 4_576 ?
O00A S001 C14 C00G -167.9(4) . . . . ?
O00A S001 C14 C00L 12.1(4) . . . . ?
O00B S001 C14 C00G 73.9(4) . . . . ?
O00B S001 C14 C00L -106.1(4) . . . . ?
C21 C00J C00I C00T 0.0 . . . . ?
C21 C24 C00M C00F 113.8(6) . . . . ?
C21 C24 C00M C00U -65.0(6) . . . . ?
C21 C24 C00K C22 -39.4(7) . . . . ?
C21 C24 C00K C00Y 144.2(5) . . . . ?
C00J C21 C00N C00R 0.0 . . . . ?
C00J C21 C24 N1 44.5(5) . . . . ?
C00J C21 C24 C00M 158.8(4) . . . . ?
C00J C21 C24 C00K -68.8(6) . . . . ?
C00J C00I C00T C00R 0.0 . . . . ?
C00J C00I C00T C28 179.9(8) . . . . ?
C00I C00T C00R C00N 0.0 . . . . ?
C00T C00R C00N C21 0.0 . . . . ?
C00N C21 C00J C00I 0.0 . . . . ?
C00N C21 C24 N1 -137.6(4) . . . . ?
C00N C21 C24 C00M -23.3(6) . . . . ?
C00N C21 C24 C00K 109.1(5) . . . . ?
C24 C21 C00J C00I 177.9(5) . . . . ?
C24 C21 C00N C00R -177.9(5) . . . . ?
C24 C00M C00U C00O 178.8(5) . . . . ?
C24 C00K C22 C26 -176.5(7) . . . . ?
C24 C00K C00Y C23 176.4(7) . . . . ?
C00F C00M C00U C00O 0.0 . . . . ?
C00M C24 C00K C22 88.8(7) . . . . ?
C00M C24 C00K C00Y -87.6(6) . . . . ?
C00M C00F C00W C00S 0.0 . . . . ?
C00M C00U C00O C00S 0.0 . . . . ?
C00U C00O C00S C00W 0.0 . . . . ?
C00U C00O C00S C00H 179.0(7) . . . . ?
C00O C00S C00W C00F 0.0 . . . . ?
C00W C00F C00M C24 -178.9(5) . . . . ?
C00W C00F C00M C00U 0.0 . . . . ?
C00H C00S C00W C00F -178.9(8) . . . . ?
C00K C24 C00M C00F -13.2(7) . . . . ?
C00K C24 C00M C00U 168.0(5) . . . . ?
C00K C22 C26 C25 0.0 . . . . ?
C22 C00K C00Y C23 0.0 . . . . ?
C22 C26 C25 C23 0.0 . . . . ?
C22 C26 C25 C27 177.0(13) . . . . ?
C26 C25 C23 C00Y 0.0 . . . . ?
C25 C23 C00Y C00K 0.0 . . . . ?
C00Y C00K C22 C26 0.0 . . . . ?
C28 C00T C00R C00N -179.9(9) . . . . ?
C27 C25 C23 C00Y -176.8(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.657 -0.584 -0.713 16338.3 3394.7 ?
2 0.000 0.250 0.500 16.1 0.0 ?
3 0.000 0.750 0.500 16.1 0.0 ?
4 0.250 0.500 0.000 16.1 0.0 ?
5 0.500 0.000 0.250 16.1 0.0 ?
6 0.500 0.000 0.750 16.1 0.0 ?
7 0.750 0.500 0.000 16.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.860
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_2830_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2d5cml
_database_code_depnum_ccdc_archive 'CCDC 2209699'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-Me_lon
_chemical_formula_weight         75.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.4923(5)
_cell_length_b                   28.7566(6)
_cell_length_c                   17.7263(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.527(3)
_cell_angle_gamma                90
_cell_volume                     7834.1(4)
_cell_formula_units_Z            109
_cell_measurement_reflns_used    13010
_cell_measurement_temperature    213
_cell_measurement_theta_max      71.8130
_cell_measurement_theta_min      3.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4142
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50188
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.424
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  16.00   0.50    1.00    --    0.00 -37.00   0.00  140
  2  ω    -16.00  45.00   0.50    1.00    --    0.00  37.00 -90.00  122
  3  ω    -74.00  11.00   0.50    1.00    --    0.00 -37.00  90.00  170
  4  ω     11.00 105.00   0.50    8.00    --   94.90 -45.00-150.00  188
  5  ω      5.00  84.00   0.50    8.00    --   94.90 -61.00  30.00  158
  6  ω     42.00 124.00   0.50    8.00    --   94.90 -82.00  30.00  164
  7  ω      5.00 114.00   0.50    8.00    --   94.90 -15.00  60.00  218
  8  ω     43.00 107.00   0.50    8.00    --   94.90 -30.00  30.00  128
  9  ω     80.00 105.00   0.50    8.00    --   94.90  30.00 -30.00   50
 10  ω    107.00 182.00   0.50    8.00    --   94.90  30.00 -30.00  150
 11  ω     86.00 166.00   0.50    8.00    --   94.90  15.00  60.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0732670000
_diffrn_orient_matrix_UB_12      0.0042823000
_diffrn_orient_matrix_UB_13      0.0243590000
_diffrn_orient_matrix_UB_21      -0.0645635000
_diffrn_orient_matrix_UB_22      -0.0219172000
_diffrn_orient_matrix_UB_23      -0.0865953000
_diffrn_orient_matrix_UB_31      0.0226884000
_diffrn_orient_matrix_UB_32      -0.0486850000
_diffrn_orient_matrix_UB_33      0.0412031000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.494
_reflns_Friedel_fraction_full    0.548
_reflns_Friedel_fraction_max     0.501
_reflns_number_gt                17681
_reflns_number_total             23748
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 5131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         23748
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.964
_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)+(0.0865P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C044, N1, C01L, C78, C037, C02Q, C02K, C02L, C042, C03V, C043, C03J, C02I,
 C038, C03E, C82, C03S, C026, C03K, C041, C03Q, C80, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03I, N4, C47, C01J, C01P, C01V, C01M, C01R, C02G, C02V, C01Y, C03F, C02A,
 C02M, C033, C02P, C029, C028, C02C, C02N, C039, C035, C03H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C041 \\sim N1 \\sim C01L \\sim C78 \\sim C037 \\sim C02Q \\sim C02K \\sim C02L
\\sim C042 \\sim C03V \\sim C043 \\sim C03J \\sim C02I \\sim C038 \\sim C044
\\sim C03E \\sim C82 \\sim C03S \\sim C026 \\sim C03K \\sim C03Q \\sim C80
\\sim C81: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
4.a Ternary CH refined with riding coordinates:
 C03L(H2), C03N(H4)
4.b Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C67(H67A,H67B), C70(H70A,H70B), C64(H64A,H64B), C66(H66A,
 H66B), C74(H74A,H74B), C03W(H7,HF), C03X(H8,HG)
4.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C58(H58), C53(H53), C59(H59), C62(H62), C57(H57), C55(H55),
 C51(H51), C50(H50), C01M(H01M), C01N(H01N), C01Q(H01Q), C01R(H01R), C01S(H01S),
  C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022),
 C023(H023), C024(H024), C025(H025), C029(H029), C02A(H02A), C02B(H02B),
 C02D(H02I), C02E(H02J), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02S),
 C02J(H02K), C02K(H02X), C02L(H02Z), C02M(H02M), C02O(H02O), C02P(H02P),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C036(H036),
 C038(H038), C03C(H03P), C03D(H03L), C03F(H03G), C03I(H03K), C044(H044),
 C042(H042), C03V(H03X), C03E(H03Y), C03O(H03Q), C03P(H5), C043(H043),
 C03J(H03), C03S(H1), C82(H82)
4.d Fitted hexagon refined as free rotating group:
 C03K(C044,C042,C037,C03V,C03E), C043(C02Q,C03J,C03S,C041,C82)
4.e Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), C02S(H02C,
 H02D,H02E), C02Z(H02L,H02N,H02Q), C035(H03A,H03B,H03C), C039(H03D,H03E,H03F),
 C03G(H03M,H03N,H03O), C03H(H03H,H03I,H03J), C03M(H3,H,HA), C03Q(H03Z,HB,HC),
 C03T(H6,HD,HE), C03Y(H03R,H03S,H03T), C03Z(H03U,H03V,H03W), C040(H04A,H04B,
 H04C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C)
;
_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 0.36938(6) 0.62683(4) 0.01102(6) 0.0531(2) Uani 1 1 d . . . . .
S002 S 1.04487(6) 0.65028(4) -0.01494(6) 0.0513(2) Uani 1 1 d . . . . .
S003 S 1.06021(7) 0.58472(4) 0.70103(6) 0.0551(3) Uani 1 1 d . . . . .
S004 S 0.84622(7) 0.26439(4) 0.18542(6) 0.0538(2) Uani 1 1 d . . . . .
O005 O 0.31137(17) 0.59089(12) -0.04386(19) 0.0629(8) Uani 1 1 d . . . . .
O006 O 0.37071(19) 0.66744(11) -0.03600(18) 0.0629(8) Uani 1 1 d . . . . .
O007 O 1.0546(2) 0.61769(11) -0.07162(19) 0.0659(8) Uani 1 1 d . . . . .
O008 O 0.35502(18) 0.63898(12) 0.08311(18) 0.0636(8) Uani 1 1 d . . . . .
O009 O 1.1067(3) 0.54237(14) 0.7410(2) 0.0857(11) Uani 1 1 d . . . . .
O00A O 0.9938(2) 0.59566(14) 0.72430(19) 0.0789(10) Uani 1 1 d . . . . .
C63 C 0.8330(2) 0.42241(14) 0.2008(2) 0.0420(8) Uani 1 1 d . . . . .
O00C O 0.8451(2) 0.24834(12) 0.26178(19) 0.0743(9) Uani 1 1 d . . . . .
N4 N 1.26256(19) 0.72036(12) 0.05490(19) 0.0484(7) Uani 1 1 d . U . . .
H4A H 1.252242 0.729797 0.003071 0.058 Uiso 1 1 calc R U . . .
H4B H 1.213332 0.710147 0.052321 0.058 Uiso 1 1 calc R U . . .
H4C H 1.301528 0.697468 0.072620 0.058 Uiso 1 1 calc R U . . .
O00E O 1.1271(2) 0.66851(14) 0.05040(19) 0.0801(11) Uani 1 1 d . . . . .
C65 C 0.8307(2) 0.47488(14) 0.2102(2) 0.0413(8) Uani 1 1 d . . . . .
O00G O 0.9810(2) 0.68573(12) -0.06373(19) 0.0716(9) Uani 1 1 d . . . . .
O00H O 1.1166(2) 0.62330(16) 0.7137(2) 0.0921(12) Uani 1 1 d . . . . .
C69 C 0.7355(2) 0.54678(14) 0.1778(2) 0.0426(8) Uani 1 1 d . . . . .
O00J O 0.9267(2) 0.25299(13) 0.1830(2) 0.0794(10) Uani 1 1 d . . . . .
O00K O 0.7690(2) 0.24902(11) 0.10874(18) 0.0651(8) Uani 1 1 d . . . . .
N2 N 0.1583(2) 0.54818(12) -0.08276(19) 0.0479(7) Uani 1 1 d . . . . .
H2A H 0.134428 0.542021 -0.138655 0.057 Uiso 1 1 calc R U . . .
H2B H 0.212097 0.558924 -0.064159 0.057 Uiso 1 1 calc R U . . .
H2C H 0.126619 0.569471 -0.073827 0.057 Uiso 1 1 calc R U . . .
C68 C 0.7850(2) 0.56886(14) 0.1339(2) 0.0417(8) Uani 1 1 d . . . . .
H68A H 0.755678 0.560883 0.073418 0.050 Uiso 1 1 calc R U . . .
H68B H 0.784232 0.602444 0.138641 0.050 Uiso 1 1 calc R U . . .
N3 N 1.2706(2) 0.67068(14) 0.7855(2) 0.0570(9) Uani 1 1 d . . . . .
H3A H 1.244525 0.698249 0.770197 0.068 Uiso 1 1 calc R U . . .
H3B H 1.303342 0.669675 0.842334 0.068 Uiso 1 1 calc R U . . .
H3C H 1.230533 0.648366 0.768747 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4739(2) 0.60302(15) 0.0570(2) 0.0483(9) Uani 1 1 d . . . . .
C54 C 0.6425(2) 0.56562(15) 0.1354(2) 0.0444(8) Uani 1 1 d . . . . .
N1 N 1.0492(2) 0.18420(14) 0.2325(2) 0.0571(9) Uani 1 1 d . U . . .
H1A H 1.049005 0.181139 0.182475 0.068 Uiso 1 1 calc R U . . .
H1B H 1.011182 0.206057 0.227998 0.068 Uiso 1 1 calc R U . . .
H1C H 1.034298 0.157286 0.246694 0.068 Uiso 1 1 calc R U . . .
C67 C 0.8763(2) 0.48848(14) 0.3057(2) 0.0438(8) Uani 1 1 d . . . . .
H67A H 0.935578 0.476838 0.332852 0.053 Uiso 1 1 calc R U . . .
H67B H 0.846384 0.473989 0.333587 0.053 Uiso 1 1 calc R U . . .
C77 C 1.0008(2) 0.61964(14) 0.0419(2) 0.0418(8) Uani 1 1 d . . . . .
C60 C 0.8410(2) 0.32589(14) 0.1872(2) 0.0456(9) Uani 1 1 d . . . . .
C70 C 0.7826(2) 0.55884(14) 0.2736(2) 0.0435(8) Uani 1 1 d . . . . .
H70A H 0.751910 0.544802 0.301169 0.052 Uiso 1 1 calc R U . . .
H70B H 0.782014 0.592280 0.280424 0.052 Uiso 1 1 calc R U . . .
C71 C 0.8779(2) 0.54147(13) 0.3181(2) 0.0404(8) Uani 1 1 d . . . . .
C64 C 0.7381(2) 0.49394(14) 0.1693(2) 0.0431(8) Uani 1 1 d . . . . .
H64A H 0.707227 0.479502 0.196289 0.052 Uiso 1 1 calc R U . . .
H64B H 0.708264 0.485663 0.108907 0.052 Uiso 1 1 calc R U . . .
C66 C 0.8783(2) 0.49856(14) 0.1661(2) 0.0412(8) Uani 1 1 d . . . . .
H66A H 0.937723 0.487220 0.191691 0.049 Uiso 1 1 calc R U . . .
H66B H 0.849644 0.490326 0.105701 0.049 Uiso 1 1 calc R U . . .
C73 C 1.0067(2) 0.57346(15) 0.5897(2) 0.0476(9) Uani 1 1 d . . . . .
C75 C 0.8792(2) 0.55194(14) 0.1750(2) 0.0428(8) Uani 1 1 d . . . . .
C74 C 0.9235(2) 0.56414(15) 0.2709(2) 0.0417(8) Uani 1 1 d . . . . .
H74A H 0.923458 0.597647 0.277225 0.050 Uiso 1 1 calc R U . . .
H74B H 0.983615 0.553891 0.297606 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9169(3) 0.35153(17) 0.2291(3) 0.0596(11) Uani 1 1 d . . . . .
H61 H 0.970591 0.336635 0.252724 0.072 Uiso 1 1 calc R U . . .
C76 C 0.9243(2) 0.57486(14) 0.1288(2) 0.0413(8) Uani 1 1 d . . . . .
C58 C 0.7626(3) 0.34755(17) 0.1518(3) 0.0636(12) Uani 1 1 d . . . . .
H58 H 0.711716 0.330300 0.122819 0.076 Uiso 1 1 calc R U . . .
C49 C 0.1718(3) 0.51802(17) 0.0525(3) 0.0574(10) Uani 1 1 d . . . . .
C53 C 0.5698(2) 0.53756(16) 0.0983(3) 0.0565(10) Uani 1 1 d . . . . .
H53 H 0.576581 0.505463 0.099016 0.068 Uiso 1 1 calc R U . . .
C72 C 0.9235(2) 0.55345(14) 0.4138(2) 0.0428(8) Uani 1 1 d . . . . .
C45 C 1.3274(3) 0.66343(19) 0.7435(3) 0.0641(12) Uani 1 1 d . . . . .
C46 C 1.2674(3) 0.66070(18) 0.6466(3) 0.0596(11) Uani 1 1 d . . . . .
C59 C 0.7583(3) 0.39533(17) 0.1587(3) 0.0608(11) Uani 1 1 d . . . . .
H59 H 0.704134 0.409710 0.134551 0.073 Uiso 1 1 calc R U . . .
C48 C 0.0751(3) 0.47759(17) -0.0896(3) 0.0617(11) Uani 1 1 d . . . . .
C62 C 0.9130(3) 0.39852(17) 0.2357(3) 0.0604(11) Uani 1 1 d . . . . .
H62 H 0.964475 0.415318 0.263919 0.072 Uiso 1 1 calc R U . . .
C47 C 1.2972(3) 0.76016(17) 0.1166(3) 0.0542(10) Uani 1 1 d . U . . .
C78 C 1.1381(3) 0.1972(2) 0.3887(3) 0.0747(14) Uani 1 1 d . U . . .
C57 C 0.5458(3) 0.63220(17) 0.0942(3) 0.0616(11) Uani 1 1 d . . . . .
H57 H 0.538422 0.664269 0.092986 0.074 Uiso 1 1 calc R U . . .
C55 C 0.4873(2) 0.55620(17) 0.0602(3) 0.0595(11) Uani 1 1 d . . . . .
H55 H 0.439555 0.536370 0.035995 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2391(4) 0.5658(2) 0.1795(3) 0.0824(15) Uani 1 1 d . . . . .
H51 H 0.275254 0.590695 0.208109 0.099 Uiso 1 1 calc R U . . .
C52 C 0.1991(4) 0.5424(2) 0.2170(3) 0.0826(16) Uani 1 1 d . . . . .
C50 C 0.2272(3) 0.5532(2) 0.0988(3) 0.0707(13) Uani 1 1 d . . . . .
H50 H 0.257546 0.569047 0.075743 0.085 Uiso 1 1 calc R U . . .
C01J C 1.2351(3) 0.80218(18) 0.0722(3) 0.0633(11) Uani 1 1 d . U . . .
C01K C 1.3799(3) 0.6192(2) 0.7820(3) 0.0711(13) Uani 1 1 d . . . . .
C01L C 1.1390(3) 0.1979(2) 0.3009(3) 0.0712(13) Uani 1 1 d . U . . .
C01M C 1.1459(3) 0.7956(2) 0.0330(3) 0.0735(13) Uani 1 1 d . U . . .
H01M H 1.124368 0.765831 0.031016 0.088 Uiso 1 1 calc R U . . .
C01N C 1.0292(3) 0.6280(2) 0.1256(3) 0.0753(15) Uani 1 1 d . . . . .
H01N H 1.073652 0.649387 0.154672 0.090 Uiso 1 1 calc R U . . .
C01O C 1.3866(3) 0.7052(2) 0.7619(3) 0.0732(14) Uani 1 1 d . . . . .
C01P C 1.2964(3) 0.74704(18) 0.1992(3) 0.0596(11) Uani 1 1 d . U . . .
C01Q C 1.1554(4) 0.6958(2) 0.5169(3) 0.0835(16) Uani 1 1 d . . . . .
H01Q H 1.114594 0.719373 0.491081 0.100 Uiso 1 1 calc R U . . .
C01R C 1.2636(5) 0.8464(2) 0.0725(5) 0.0943(18) Uani 1 1 d . U . . .
H01R H 1.323123 0.851897 0.097198 0.113 Uiso 1 1 calc R U . . .
C01S C 0.6285(3) 0.61308(17) 0.1333(3) 0.0643(12) Uani 1 1 d . . . . .
H01S H 0.676318 0.632813 0.159004 0.077 Uiso 1 1 calc R U . . .
C01T C 0.1616(3) 0.50418(15) -0.0346(3) 0.0531(10) Uani 1 1 d . . . . .
C01U C 1.2069(3) 0.6947(2) 0.6058(3) 0.0749(14) Uani 1 1 d . . . . .
H01U H 1.199924 0.717887 0.638498 0.090 Uiso 1 1 calc R U . . .
C01V C 1.3916(3) 0.76911(18) 0.1342(3) 0.0626(11) Uani 1 1 d . U . . .
C01W C 0.9336(3) 0.5884(2) -0.0006(3) 0.0749(14) Uani 1 1 d . . . . .
H01W H 0.913127 0.582095 -0.058496 0.090 Uiso 1 1 calc R U . . .
C01X C 0.9921(3) 0.6048(2) 0.1687(3) 0.0786(16) Uani 1 1 d . . . . .
H01X H 1.014620 0.609996 0.227240 0.094 Uiso 1 1 calc R U . . .
C01Y C 1.4143(3) 0.76622(19) 0.0705(3) 0.0675(12) Uani 1 1 d . U . . .
H01Y H 1.371563 0.759260 0.015007 0.081 Uiso 1 1 calc R U . . .
C01Z C 0.2401(3) 0.47650(17) -0.0257(3) 0.0675(12) Uani 1 1 d . . . . .
C020 C 0.0732(4) 0.4297(2) -0.0914(4) 0.0869(16) Uani 1 1 d . . . . .
H020 H 0.124482 0.413070 -0.060082 0.104 Uiso 1 1 calc R U . . .
C021 C -0.0802(5) 0.4296(3) -0.1850(4) 0.108(2) Uani 1 1 d . . . . .
C022 C 0.8977(3) 0.56699(19) 0.0434(3) 0.0704(14) Uani 1 1 d . . . . .
H022 H 0.852731 0.545915 0.014074 0.084 Uiso 1 1 calc R U . . .
C023 C 0.3030(4) 0.4594(2) 0.0527(4) 0.0854(16) Uani 1 1 d . . . . .
H023 H 0.299068 0.466148 0.102067 0.103 Uiso 1 1 calc R U . . .
C024 C 0.1289(4) 0.4953(2) 0.0901(4) 0.0878(17) Uani 1 1 d . . . . .
H024 H 0.090153 0.471334 0.061282 0.105 Uiso 1 1 calc R U . . .
C025 C -0.0015(4) 0.5008(2) -0.1362(4) 0.0933(18) Uani 1 1 d . . . . .
H025 H -0.001832 0.533127 -0.135994 0.112 Uiso 1 1 calc R U . . .
C026 C 1.1359(6) 0.1991(3) 0.5455(4) 0.115(2) Uani 1 1 d . U . . .
C027 C 1.1654(4) 0.6617(3) 0.4675(3) 0.0919(19) Uani 1 1 d . . . . .
C028 C 1.1173(6) 0.8759(3) -0.0023(4) 0.106(2) Uani 1 1 d . U . . .
C029 C 1.4983(3) 0.7733(2) 0.0859(4) 0.0900(18) Uani 1 1 d . U . . .
H029 H 1.510751 0.772228 0.040458 0.108 Uiso 1 1 calc R U . . .
C02A C 1.0880(4) 0.8316(3) -0.0030(4) 0.0929(18) Uani 1 1 d . U . . .
H02A H 1.028592 0.825858 -0.027964 0.111 Uiso 1 1 calc R U . . .
C02B C 0.9274(3) 0.5519(3) 0.5506(3) 0.097(2) Uani 1 1 d . . . . .
H02B H 0.900612 0.543169 0.582847 0.116 Uiso 1 1 calc R U . . .
C02C C 1.3201(4) 0.7259(3) 0.3643(4) 0.099(2) Uani 1 1 d . U . . .
C02D C 1.2255(4) 0.6273(3) 0.5074(3) 0.0887(17) Uani 1 1 d . . . . .
H02I H 1.232689 0.603986 0.474980 0.106 Uiso 1 1 calc R U . . .
C02E C 1.4675(4) 0.6174(3) 0.8250(5) 0.113(2) Uani 1 1 d . . . . .
H02J H 1.499660 0.644457 0.833096 0.135 Uiso 1 1 calc R U . . .
C02F C 0.1443(5) 0.5088(3) 0.1722(4) 0.104(2) Uani 1 1 d . . . . .
H02F H 0.114556 0.493387 0.196393 0.125 Uiso 1 1 calc R U . . .
C02G C 1.3179(4) 0.7026(2) 0.2328(3) 0.0938(18) Uani 1 1 d . U . . .
H02G H 1.326105 0.679245 0.201071 0.113 Uiso 1 1 calc R U . . .
C02H C -0.0031(5) 0.4062(3) -0.1388(5) 0.102(2) Uani 1 1 d . . . . .
H02H H -0.002847 0.373823 -0.139685 0.123 Uiso 1 1 calc R U . . .
C02I C 1.0659(5) 0.2063(4) 0.4717(4) 0.134(3) Uani 1 1 d . U . . .
H02S H 1.013229 0.210820 0.471676 0.161 Uiso 1 1 calc R U . . .
C02J C 1.2753(3) 0.6271(2) 0.5952(3) 0.0751(13) Uani 1 1 d . . . . .
H02K H 1.315837 0.603378 0.620987 0.090 Uiso 1 1 calc R U . . .
C02K C 1.0665(4) 0.2074(3) 0.3943(3) 0.114(3) Uani 1 1 d . U . . .
H02X H 1.015895 0.215433 0.344764 0.137 Uiso 1 1 calc R U . . .
C02L C 1.2083(5) 0.1863(4) 0.4606(4) 0.136(3) Uani 1 1 d . U . . .
H02Z H 1.259200 0.178552 0.459158 0.163 Uiso 1 1 calc R U . . .
C02M C 1.2076(6) 0.8827(2) 0.0378(6) 0.119(2) Uani 1 1 d . U . . .
H02M H 1.229611 0.912499 0.040619 0.142 Uiso 1 1 calc R U . . .
C02N C 1.5633(4) 0.7818(4) 0.1665(5) 0.132(3) Uani 1 1 d . U . . .
C02O C 1.0023(3) 0.5749(3) 0.4541(3) 0.092(2) Uani 1 1 d . . . . .
H02O H 1.029971 0.582918 0.422273 0.111 Uiso 1 1 calc R U . . .
C02P C 1.2920(5) 0.7686(3) 0.3282(4) 0.113(2) Uani 1 1 d . U . . .
H02P H 1.281090 0.791338 0.359234 0.136 Uiso 1 1 calc R U . . .
C02R C 0.8873(3) 0.5431(3) 0.4646(3) 0.098(2) Uani 1 1 d . . . . .
H02R H 0.832524 0.529400 0.439482 0.117 Uiso 1 1 calc R U . . .
C02S C -0.1658(6) 0.4010(4) -0.2358(6) 0.165(4) Uani 1 1 d . . . . .
H02C H -0.174284 0.394391 -0.292379 0.248 Uiso 1 1 calc R U . . .
H02D H -0.214288 0.418624 -0.240008 0.248 Uiso 1 1 calc R U . . .
H02E H -0.161465 0.372310 -0.206247 0.248 Uiso 1 1 calc R U . . .
C02T C 1.4018(4) 0.7381(2) 0.8246(4) 0.0874(17) Uani 1 1 d . . . . .
H02T H 1.374503 0.735237 0.858327 0.105 Uiso 1 1 calc R U . . .
C02U C 1.4288(4) 0.7108(3) 0.7117(4) 0.107(2) Uani 1 1 d . . . . .
H02U H 1.418368 0.689470 0.668371 0.128 Uiso 1 1 calc R U . . .
C02V C 1.2789(4) 0.7794(2) 0.2453(3) 0.0920(18) Uani 1 1 d . U . . .
H02V H 1.258301 0.808652 0.221983 0.110 Uiso 1 1 calc R U . . .
C02W C 1.0425(3) 0.5852(3) 0.5404(3) 0.102(2) Uani 1 1 d . . . . .
H02W H 1.095705 0.600598 0.565038 0.123 Uiso 1 1 calc R U . . .
C02X C 0.9321(4) 0.7588(3) 0.1293(4) 0.101(2) Uani 1 1 d . . . . .
C02Y C 1.5116(5) 0.5743(4) 0.8582(5) 0.126(3) Uani 1 1 d . . . . .
H02Y H 1.572096 0.574059 0.887736 0.151 Uiso 1 1 calc R U . . .
C02Z C 1.1098(5) 0.6664(3) 0.3678(4) 0.127(3) Uani 1 1 d . . . . .
H02L H 1.136743 0.688392 0.347151 0.190 Uiso 1 1 calc R U . . .
H02N H 1.052381 0.676897 0.353480 0.190 Uiso 1 1 calc R U . . .
H02Q H 1.106118 0.636673 0.341487 0.190 Uiso 1 1 calc R U . . .
C030 C 0.2483(4) 0.4647(2) -0.0973(4) 0.0947(18) Uani 1 1 d . . . . .
H030 H 0.206670 0.474723 -0.151320 0.114 Uiso 1 1 calc R U . . .
C031 C -0.0795(4) 0.4767(3) -0.1843(5) 0.112(2) Uani 1 1 d . . . . .
H031 H -0.130976 0.493112 -0.215804 0.134 Uiso 1 1 calc R U . . .
C032 C 1.3361(4) 0.5774(2) 0.7749(5) 0.0948(18) Uani 1 1 d . . . . .
H032 H 1.275625 0.576559 0.747692 0.114 Uiso 1 1 calc R U . . .
C033 C 1.3274(5) 0.6926(3) 0.3138(4) 0.110(2) Uani 1 1 d . U . . .
H033 H 1.339080 0.662201 0.333862 0.132 Uiso 1 1 calc R U . . .
C034 C 1.4846(5) 0.7468(3) 0.7257(5) 0.123(3) Uani 1 1 d . . . . .
H034 H 1.513650 0.749254 0.693495 0.148 Uiso 1 1 calc R U . . .
C035 C 1.3388(6) 0.7170(4) 0.4558(4) 0.157(4) Uani 1 1 d . U . . .
H03A H 1.395176 0.729162 0.494899 0.236 Uiso 1 1 calc R U . . .
H03B H 1.337731 0.684151 0.464836 0.236 Uiso 1 1 calc R U . . .
H03C H 1.295407 0.732067 0.465681 0.236 Uiso 1 1 calc R U . . .
C036 C 0.3705(5) 0.4330(3) 0.0591(6) 0.115(2) Uani 1 1 d . . . . .
H036 H 0.410830 0.421645 0.112550 0.138 Uiso 1 1 calc R U . . .
C038 C 1.2076(6) 0.1863(4) 0.5402(4) 0.155(4) Uani 1 1 d . U . . .
H038 H 1.257317 0.177384 0.589746 0.186 Uiso 1 1 calc R U . . .
C039 C 1.0501(7) 0.9145(3) -0.0464(6) 0.157(4) Uani 1 1 d . U . . .
H03D H 1.029584 0.913433 -0.107147 0.235 Uiso 1 1 calc R U . . .
H03E H 1.076479 0.944165 -0.024362 0.235 Uiso 1 1 calc R U . . .
H03F H 1.001989 0.910061 -0.035187 0.235 Uiso 1 1 calc R U . . .
C03A C 1.4982(6) 0.7801(3) 0.7882(5) 0.134(3) Uani 1 1 d . . . . .
C03B C 0.3804(5) 0.4229(2) -0.0102(7) 0.117(3) Uani 1 1 d . . . . .
C03C C 1.4574(5) 0.7754(3) 0.8377(4) 0.124(3) Uani 1 1 d . . . . .
H03P H 1.467013 0.797289 0.880041 0.149 Uiso 1 1 calc R U . . .
C03D C 0.3185(5) 0.4381(3) -0.0891(5) 0.111(2) Uani 1 1 d . . . . .
H03L H 0.323182 0.430506 -0.137705 0.133 Uiso 1 1 calc R U . . .
C03F C 1.4554(4) 0.7783(4) 0.2126(4) 0.147(4) Uani 1 1 d . U . . .
H03G H 1.442027 0.781352 0.257272 0.177 Uiso 1 1 calc R U . . .
C03G C 0.2137(6) 0.5545(4) 0.3065(4) 0.138(3) Uani 1 1 d . . . . .
H03M H 0.266764 0.540467 0.348647 0.207 Uiso 1 1 calc R U . . .
H03N H 0.165888 0.543157 0.313484 0.207 Uiso 1 1 calc R U . . .
H03O H 0.217677 0.587698 0.313723 0.207 Uiso 1 1 calc R U . . .
C03H C 1.6572(5) 0.7888(6) 0.1838(7) 0.219(7) Uani 1 1 d . U . . .
H03H H 1.656930 0.803699 0.135189 0.328 Uiso 1 1 calc R U . . .
H03I H 1.685610 0.759149 0.193198 0.328 Uiso 1 1 calc R U . . .
H03J H 1.687915 0.807913 0.233772 0.328 Uiso 1 1 calc R U . . .
C03I C 1.5411(5) 0.7836(6) 0.2302(5) 0.226(8) Uani 1 1 d . U . . .
H03K H 1.584194 0.788467 0.286464 0.271 Uiso 1 1 calc R U . . .
C03K C 1.1883(6) 0.33941(18) 0.2453(5) 0.232(7) Uani 1 1 d G U . . .
C044 C 1.1973(6) 0.3289(2) 0.3257(5) 0.259(8) Uani 1 1 d G U . . .
H044 H 1.214617 0.351887 0.367593 0.310 Uiso 1 1 calc R U . . .
C042 C 1.1806(5) 0.2841(2) 0.3434(3) 0.182(5) Uani 1 1 d G U . . .
H042 H 1.186626 0.277131 0.397215 0.218 Uiso 1 1 calc R U . . .
C037 C 1.1547(3) 0.24983(17) 0.2807(3) 0.102(2) Uani 1 1 d G U . . .
C03V C 1.1457(4) 0.26031(19) 0.2003(3) 0.149(4) Uani 1 1 d G U . . .
H03X H 1.128402 0.237358 0.158408 0.179 Uiso 1 1 calc R U . . .
C03E C 1.1625(5) 0.3051(2) 0.1826(3) 0.163(4) Uani 1 1 d G U . . .
H03Y H 1.156393 0.312114 0.128784 0.196 Uiso 1 1 calc R U . . .
C03L C 0.8947(5) 0.7446(3) 0.0401(5) 0.119(3) Uani 1 1 d . . . . .
H2 H 0.936505 0.743352 0.018106 0.143 Uiso 1 1 calc R U . . .
C03M C 1.0291(5) 0.7677(3) 0.1790(6) 0.132(3) Uani 1 1 d . . . . .
H3 H 1.059110 0.738706 0.200013 0.198 Uiso 1 1 calc R U . . .
H H 1.041528 0.787951 0.226463 0.198 Uiso 1 1 calc R U . . .
HA H 1.048173 0.781964 0.141881 0.198 Uiso 1 1 calc R U . . .
C03N C 0.8784(5) 0.7916(4) 0.0615(5) 0.120(3) Uani 1 1 d . . . . .
H4 H 0.911433 0.816061 0.051383 0.144 Uiso 1 1 calc R U . . .
C03O C 1.3838(6) 0.5373(3) 0.8087(5) 0.117(3) Uani 1 1 d . . . . .
H03Q H 1.352989 0.510024 0.803011 0.140 Uiso 1 1 calc R U . . .
C03P C 0.7202(7) 0.7696(5) 0.0043(8) 0.170(4) Uani 1 1 d . . . . .
H5 H 0.663398 0.777156 -0.009126 0.204 Uiso 1 1 calc R U . . .
C03Q C 1.1369(8) 0.1977(4) 0.6315(5) 0.169(4) Uani 1 1 d . U . . .
H03Z H 1.137902 0.228871 0.651351 0.253 Uiso 1 1 calc R U . . .
HB H 1.187663 0.181308 0.672305 0.253 Uiso 1 1 calc R U . . .
HC H 1.085673 0.182054 0.625154 0.253 Uiso 1 1 calc R U . . .
C03R C 1.4689(8) 0.5346(4) 0.8481(6) 0.129(3) Uani 1 1 d . . . . .
C03T C 0.8949(7) 0.7383(4) 0.1845(7) 0.174(4) Uani 1 1 d . . . . .
H6 H 0.833958 0.745466 0.159039 0.260 Uiso 1 1 calc R U . . .
HD H 0.924635 0.751455 0.241095 0.260 Uiso 1 1 calc R U . . .
HE H 0.902630 0.705211 0.187955 0.260 Uiso 1 1 calc R U . . .
C03U C 0.7366(6) 0.7249(5) -0.0140(7) 0.156(4) Uani 1 1 d . . . . .
C03W C 0.8190(5) 0.7105(4) -0.0031(6) 0.141(3) Uani 1 1 d . . . . .
H7 H 0.812304 0.702992 -0.059329 0.169 Uiso 1 1 calc R U . . .
HF H 0.834974 0.681982 0.030183 0.169 Uiso 1 1 calc R U . . .
C03X C 0.7885(5) 0.8062(4) 0.0443(7) 0.147(3) Uani 1 1 d . . . . .
H8 H 0.791439 0.815630 0.098171 0.177 Uiso 1 1 calc R U . . .
HG H 0.770988 0.833158 0.006852 0.177 Uiso 1 1 calc R U . . .
C03Y C 1.5260(9) 0.4921(4) 0.8856(8) 0.213(6) Uani 1 1 d . . . . .
H03R H 1.513358 0.477949 0.927369 0.319 Uiso 1 1 calc R U . . .
H03S H 1.586078 0.501290 0.912522 0.319 Uiso 1 1 calc R U . . .
H03T H 1.514867 0.470268 0.840534 0.319 Uiso 1 1 calc R U . . .
C03Z C 1.5602(9) 0.8222(5) 0.8033(7) 0.217(7) Uani 1 1 d . . . . .
H03U H 1.589035 0.818358 0.769301 0.326 Uiso 1 1 calc R U . . .
H03V H 1.602723 0.823692 0.862962 0.326 Uiso 1 1 calc R U . . .
H03W H 1.526916 0.850455 0.787031 0.326 Uiso 1 1 calc R U . . .
C040 C 0.4589(7) 0.3920(4) -0.0018(9) 0.184(5) Uani 1 1 d . . . . .
H04A H 0.510885 0.400424 0.049405 0.276 Uiso 1 1 calc R U . . .
H04B H 0.467345 0.396924 -0.050889 0.276 Uiso 1 1 calc R U . . .
H04C H 0.446142 0.359745 0.001130 0.276 Uiso 1 1 calc R U . . .
C043 C 1.2835(4) 0.1854(2) 0.3117(6) 0.203(5) Uani 1 1 d G U . . .
H043 H 1.292381 0.217371 0.317777 0.243 Uiso 1 1 calc R U . . .
C02Q C 1.2055(3) 0.1666(2) 0.3001(3) 0.104(2) Uani 1 1 d G U . . .
C03J C 1.1922(3) 0.1188(2) 0.2909(5) 0.159(4) Uani 1 1 d G U . . .
H03 H 1.140001 0.106159 0.283181 0.190 Uiso 1 1 calc R U . . .
C03S C 1.2570(4) 0.0898(2) 0.2933(6) 0.207(6) Uani 1 1 d G U . . .
H1 H 1.248145 0.057871 0.287225 0.248 Uiso 1 1 calc R U . . .
C041 C 1.3351(4) 0.1087(3) 0.3049(7) 0.221(6) Uani 1 1 d G U . . .
C82 C 1.3483(4) 0.1565(3) 0.3141(7) 0.248(7) Uani 1 1 d G U . . .
H82 H 1.400526 0.169082 0.321822 0.298 Uiso 1 1 calc R U . . .
C79 C 0.6613(7) 0.6857(4) -0.0497(10) 0.212(6) Uani 1 1 d . . . . .
H79A H 0.620351 0.692174 -0.029450 0.318 Uiso 1 1 calc R U . . .
H79B H 0.686969 0.655694 -0.029408 0.318 Uiso 1 1 calc R U . . .
H79C H 0.631906 0.685975 -0.111295 0.318 Uiso 1 1 calc R U . . .
C80 C 1.2306(13) 0.3810(5) 0.2148(11) 0.301(11) Uani 1 1 d . U . . .
H80A H 1.266222 0.400367 0.263124 0.452 Uiso 1 1 calc R U . . .
H80B H 1.184928 0.399402 0.171417 0.452 Uiso 1 1 calc R U . . .
H80C H 1.265615 0.367864 0.191841 0.452 Uiso 1 1 calc R U . . .
C81 C 1.4079(12) 0.0748(7) 0.3083(16) 0.359(13) Uani 1 1 d . U . . .
H81A H 1.453966 0.072402 0.366388 0.538 Uiso 1 1 calc R U . . .
H81B H 1.430603 0.086777 0.272510 0.538 Uiso 1 1 calc R U . . .
H81C H 1.383193 0.044561 0.288132 0.538 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
S001 O005 1.450(3) . ?
S001 O006 1.441(3) . ?
S001 O008 1.458(3) . ?
S001 C56 1.748(4) . ?
S002 O007 1.442(3) . ?
S002 O00E 1.447(3) . ?
S002 O00G 1.453(3) . ?
S002 C77 1.769(4) . ?
S003 O009 1.448(4) . ?
S003 O00A 1.441(3) . ?
S003 O00H 1.430(4) . ?
S003 C73 1.763(4) . ?
S004 O00C 1.439(3) . ?
S004 O00J 1.467(3) . ?
S004 O00K 1.454(3) . ?
S004 C60 1.772(4) . ?
C63 C65 1.521(6) . ?
C63 C59 1.392(6) . ?
C63 C62 1.409(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C47 1.497(5) . ?
C65 C67 1.537(5) . ?
C65 C64 1.525(5) . ?
C65 C66 1.547(5) . ?
C69 C68 1.548(5) . ?
C69 C54 1.530(5) . ?
C69 C70 1.532(5) . ?
C69 C64 1.530(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C01T 1.512(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C75 1.529(5) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C45 1.514(5) . ?
C56 C57 1.388(6) . ?
C56 C55 1.363(6) . ?
C54 C53 1.379(5) . ?
C54 C01S 1.384(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C01L 1.509(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C71 1.538(5) . ?
C77 C01N 1.343(5) . ?
C77 C01W 1.383(6) . ?
C60 C61 1.384(6) . ?
C60 C58 1.356(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.547(5) . ?
C71 C74 1.549(5) . ?
C71 C72 1.530(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C75 1.543(6) . ?
C73 C02B 1.367(6) . ?
C73 C02W 1.340(6) . ?
C75 C74 1.535(5) . ?
C75 C76 1.530(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C61 H61 0.9300 . ?
C61 C62 1.361(6) . ?
C76 C01X 1.361(6) . ?
C76 C022 1.375(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(6) . ?
C49 C50 1.369(7) . ?
C49 C01T 1.519(6) . ?
C49 C024 1.384(6) . ?
C53 H53 0.9300 . ?
C53 C55 1.376(6) . ?
C72 C02O 1.361(6) . ?
C72 C02R 1.358(6) . ?
C45 C46 1.528(6) . ?
C45 C01K 1.525(8) . ?
C45 C01O 1.516(7) . ?
C46 C01U 1.366(7) . ?
C46 C02J 1.380(7) . ?
C59 H59 0.9300 . ?
C48 C01T 1.554(6) . ?
C48 C020 1.379(8) . ?
C48 C025 1.366(8) . ?
C62 H62 0.9300 . ?
C47 C01J 1.563(7) . ?
C47 C01P 1.518(6) . ?
C47 C01V 1.549(6) . ?
C78 C01L 1.563(7) . ?
C78 C02K 1.336(8) . ?
C78 C02L 1.317(8) . ?
C57 H57 0.9300 . ?
C57 C01S 1.386(6) . ?
C55 H55 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.353(8) . ?
C51 C50 1.391(6) . ?
C52 C02F 1.325(9) . ?
C52 C03G 1.522(8) . ?
C50 H50 0.9300 . ?
C01J C01M 1.385(7) . ?
C01J C01R 1.365(7) . ?
C01K C02E 1.349(8) . ?
C01K C032 1.400(8) . ?
C01L C037 1.589(7) . ?
C01L C02Q 1.478(7) . ?
C01M H01M 0.9300 . ?
C01M C02A 1.372(8) . ?
C01N H01N 0.9300 . ?
C01N C01X 1.385(6) . ?
C01O C02T 1.385(8) . ?
C01O C02U 1.411(7) . ?
C01P C02G 1.383(8) . ?
C01P C02V 1.367(7) . ?
C01Q H01Q 0.9300 . ?
C01Q C01U 1.392(7) . ?
C01Q C027 1.382(9) . ?
C01R H01R 0.9300 . ?
C01R C02M 1.361(9) . ?
C01S H01S 0.9300 . ?
C01T C01Z 1.530(6) . ?
C01U H01U 0.9300 . ?
C01V C01Y 1.365(6) . ?
C01V C03F 1.329(7) . ?
C01W H01W 0.9300 . ?
C01W C022 1.359(6) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C029 1.376(6) . ?
C01Z C023 1.387(7) . ?
C01Z C030 1.385(7) . ?
C020 H020 0.9300 . ?
C020 C02H 1.369(9) . ?
C021 C02H 1.374(11) . ?
C021 C02S 1.564(9) . ?
C021 C031 1.355(11) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C036 1.362(9) . ?
C024 H024 0.9300 . ?
C024 C02F 1.401(8) . ?
C025 H025 0.9300 . ?
C025 C031 1.398(8) . ?
C026 C02I 1.313(10) . ?
C026 C038 1.352(11) . ?
C026 C03Q 1.516(9) . ?
C027 C02D 1.369(9) . ?
C027 C02Z 1.564(8) . ?
C028 C02A 1.371(10) . ?
C028 C02M 1.403(11) . ?
C028 C039 1.531(9) . ?
C029 H029 0.9300 . ?
C029 C02N 1.356(9) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02B C02R 1.363(6) . ?
C02C C02P 1.364(10) . ?
C02C C033 1.357(10) . ?
C02C C035 1.516(8) . ?
C02D H02I 0.9300 . ?
C02D C02J 1.373(7) . ?
C02E H02J 0.9300 . ?
C02E C02Y 1.429(12) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C033 1.395(8) . ?
C02H H02H 0.9300 . ?
C02I H02S 0.9300 . ?
C02I C02K 1.378(8) . ?
C02J H02K 0.9300 . ?
C02K H02X 0.9300 . ?
C02L H02Z 0.9300 . ?
C02L C038 1.417(10) . ?
C02M H02M 0.9300 . ?
C02N C03H 1.535(9) . ?
C02N C03I 1.358(11) . ?
C02O H02O 0.9300 . ?
C02O C02W 1.377(6) . ?
C02P H02P 0.9300 . ?
C02P C02V 1.409(8) . ?
C02R H02R 0.9300 . ?
C02S H02C 0.9600 . ?
C02S H02D 0.9600 . ?
C02S H02E 0.9600 . ?
C02T H02T 0.9300 . ?
C02T C03C 1.391(8) . ?
C02U H02U 0.9300 . ?
C02U C034 1.363(9) . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02X C03L 1.452(10) . ?
C02X C03M 1.514(10) . ?
C02X C03N 1.461(11) . ?
C02X C03T 1.528(11) . ?
C02Y H02Y 0.9300 . ?
C02Y C03R 1.330(12) . ?
C02Z H02L 0.9600 . ?
C02Z H02N 0.9600 . ?
C02Z H02Q 0.9600 . ?
C030 H030 0.9300 . ?
C030 C03D 1.394(8) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C032 C03O 1.380(9) . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C034 C03A 1.396(11) . ?
C035 H03A 0.9600 . ?
C035 H03B 0.9600 . ?
C035 H03C 0.9600 . ?
C036 H036 0.9300 . ?
C036 C03B 1.351(11) . ?
C038 H038 0.9300 . ?
C039 H03D 0.9600 . ?
C039 H03E 0.9600 . ?
C039 H03F 0.9600 . ?
C03A C03C 1.377(10) . ?
C03A C03Z 1.562(10) . ?
C03B C03D 1.369(11) . ?
C03B C040 1.582(10) . ?
C03C H03P 0.9300 . ?
C03D H03L 0.9300 . ?
C03F H03G 0.9300 . ?
C03F C03I 1.388(9) . ?
C03G H03M 0.9600 . ?
C03G H03N 0.9600 . ?
C03G H03O 0.9600 . ?
C03H H03H 0.9600 . ?
C03H H03I 0.9600 . ?
C03H H03J 0.9600 . ?
C03I H03K 0.9300 . ?
C03K C044 1.3900 . ?
C03K C03E 1.3900 . ?
C03K C80 1.629(14) . ?
C044 H044 0.9300 . ?
C044 C042 1.3900 . ?
C042 H042 0.9300 . ?
C042 C037 1.3900 . ?
C037 C03V 1.3900 . ?
C03V H03X 0.9300 . ?
C03V C03E 1.3900 . ?
C03E H03Y 0.9300 . ?
C03L H2 0.9800 . ?
C03L C03N 1.468(11) . ?
C03L C03W 1.528(12) . ?
C03M H3 0.9600 . ?
C03M H 0.9600 . ?
C03M HA 0.9600 . ?
C03N H4 0.9800 . ?
C03N C03X 1.512(11) . ?
C03O H03Q 0.9300 . ?
C03O C03R 1.310(12) . ?
C03P H5 0.9300 . ?
C03P C03U 1.388(15) . ?
C03P C03X 1.493(14) . ?
C03Q H03Z 0.9600 . ?
C03Q HB 0.9600 . ?
C03Q HC 0.9600 . ?
C03R C03Y 1.515(12) . ?
C03T H6 0.9600 . ?
C03T HD 0.9600 . ?
C03T HE 0.9600 . ?
C03U C03W 1.422(12) . ?
C03U C79 1.616(14) . ?
C03W H7 0.9700 . ?
C03W HF 0.9700 . ?
C03X H8 0.9700 . ?
C03X HG 0.9700 . ?
C03Y H03R 0.9600 . ?
C03Y H03S 0.9600 . ?
C03Y H03T 0.9600 . ?
C03Z H03U 0.9600 . ?
C03Z H03V 0.9600 . ?
C03Z H03W 0.9600 . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C043 H043 0.9300 . ?
C043 C02Q 1.3900 . ?
C043 C82 1.3900 . ?
C02Q C03J 1.3900 . ?
C03J H03 0.9300 . ?
C03J C03S 1.3900 . ?
C03S H1 0.9300 . ?
C03S C041 1.3900 . ?
C041 C82 1.3900 . ?
C041 C81 1.582(11) . ?
C82 H82 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 S001 O008 113.63(19) . . ?
O005 S001 C56 105.96(19) . . ?
O006 S001 O005 112.90(19) . . ?
O006 S001 O008 111.7(2) . . ?
O006 S001 C56 106.54(19) . . ?
O008 S001 C56 105.38(17) . . ?
O007 S002 O00E 113.0(2) . . ?
O007 S002 O00G 110.75(18) . . ?
O007 S002 C77 107.56(19) . . ?
O00E S002 O00G 114.2(2) . . ?
O00E S002 C77 105.15(16) . . ?
O00G S002 C77 105.54(18) . . ?
O009 S003 C73 105.5(2) . . ?
O00A S003 O009 112.6(2) . . ?
O00A S003 C73 106.87(18) . . ?
O00H S003 O009 113.0(3) . . ?
O00H S003 O00A 112.1(3) . . ?
O00H S003 C73 106.04(19) . . ?
O00C S004 O00J 113.7(2) . . ?
O00C S004 O00K 111.0(2) . . ?
O00C S004 C60 106.20(19) . . ?
O00J S004 C60 106.4(2) . . ?
O00K S004 O00J 112.4(2) . . ?
O00K S004 C60 106.70(19) . . ?
C59 C63 C65 123.1(3) . . ?
C59 C63 C62 116.3(4) . . ?
C62 C63 C65 120.6(3) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C47 N4 H4A 109.5 . . ?
C47 N4 H4B 109.5 . . ?
C47 N4 H4C 109.5 . . ?
C63 C65 C67 110.3(3) . . ?
C63 C65 C64 112.5(3) . . ?
C63 C65 C66 109.4(3) . . ?
C67 C65 C66 108.8(3) . . ?
C64 C65 C67 107.9(3) . . ?
C64 C65 C66 107.9(3) . . ?
C54 C69 C68 109.1(3) . . ?
C54 C69 C70 110.3(3) . . ?
C54 C69 C64 112.2(3) . . ?
C70 C69 C68 109.3(3) . . ?
C64 C69 C68 107.9(3) . . ?
C64 C69 C70 108.0(3) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C01T N2 H2A 109.5 . . ?
C01T N2 H2B 109.5 . . ?
C01T N2 H2C 109.5 . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C75 C68 C69 111.4(3) . . ?
C75 C68 H68A 109.4 . . ?
C75 C68 H68B 109.4 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C45 N3 H3A 109.5 . . ?
C45 N3 H3B 109.5 . . ?
C45 N3 H3C 109.5 . . ?
C57 C56 S001 119.5(3) . . ?
C55 C56 S001 121.8(3) . . ?
C55 C56 C57 118.6(4) . . ?
C53 C54 C69 123.4(4) . . ?
C53 C54 C01S 117.0(4) . . ?
C01S C54 C69 119.7(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C01L N1 H1A 109.5 . . ?
C01L N1 H1B 109.5 . . ?
C01L N1 H1C 109.5 . . ?
C65 C67 H67A 109.2 . . ?
C65 C67 H67B 109.2 . . ?
C65 C67 C71 112.0(3) . . ?
H67A C67 H67B 107.9 . . ?
C71 C67 H67A 109.2 . . ?
C71 C67 H67B 109.2 . . ?
C01N C77 S002 120.6(3) . . ?
C01N C77 C01W 119.2(4) . . ?
C01W C77 S002 120.2(3) . . ?
C61 C60 S004 119.8(3) . . ?
C58 C60 S004 120.0(3) . . ?
C58 C60 C61 120.2(4) . . ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C69 C70 C71 111.7(3) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C67 C71 C70 107.8(3) . . ?
C67 C71 C74 108.6(3) . . ?
C70 C71 C74 107.2(3) . . ?
C72 C71 C67 110.2(3) . . ?
C72 C71 C70 110.9(3) . . ?
C72 C71 C74 111.9(3) . . ?
C65 C64 C69 112.6(3) . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C69 C64 H64A 109.1 . . ?
C69 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C75 C66 C65 111.6(3) . . ?
C75 C66 H66A 109.3 . . ?
C75 C66 H66B 109.3 . . ?
C02B C73 S003 121.3(3) . . ?
C02W C73 S003 121.3(3) . . ?
C02W C73 C02B 117.4(4) . . ?
C68 C75 C66 108.2(3) . . ?
C68 C75 C74 108.3(3) . . ?
C68 C75 C76 108.8(3) . . ?
C74 C75 C66 108.4(3) . . ?
C76 C75 C66 110.9(3) . . ?
C76 C75 C74 112.2(3) . . ?
C71 C74 H74A 109.1 . . ?
C71 C74 H74B 109.1 . . ?
C75 C74 C71 112.6(3) . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C01X C76 C75 122.7(3) . . ?
C01X C76 C022 115.4(3) . . ?
C022 C76 C75 121.9(3) . . ?
C60 C58 H58 120.0 . . ?
C60 C58 C59 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C50 C49 C01T 120.6(4) . . ?
C50 C49 C024 116.8(4) . . ?
C024 C49 C01T 122.6(5) . . ?
C54 C53 H53 119.4 . . ?
C55 C53 C54 121.2(4) . . ?
C55 C53 H53 119.4 . . ?
C02O C72 C71 123.1(3) . . ?
C02R C72 C71 121.6(3) . . ?
C02R C72 C02O 115.3(4) . . ?
N3 C45 C46 107.5(3) . . ?
N3 C45 C01K 106.9(4) . . ?
N3 C45 C01O 109.0(4) . . ?
C01K C45 C46 113.8(4) . . ?
C01O C45 C46 108.3(4) . . ?
C01O C45 C01K 111.1(4) . . ?
C01U C46 C45 120.1(4) . . ?
C01U C46 C02J 116.6(4) . . ?
C02J C46 C45 123.1(5) . . ?
C63 C59 H59 119.1 . . ?
C58 C59 C63 121.7(4) . . ?
C58 C59 H59 119.1 . . ?
C020 C48 C01T 120.8(5) . . ?
C025 C48 C01T 121.3(5) . . ?
C025 C48 C020 117.9(5) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 C63 121.8(4) . . ?
C61 C62 H62 119.1 . . ?
N4 C47 C01J 106.3(3) . . ?
N4 C47 C01P 109.2(3) . . ?
N4 C47 C01V 107.1(3) . . ?
C01P C47 C01J 110.8(3) . . ?
C01P C47 C01V 110.4(3) . . ?
C01V C47 C01J 112.9(4) . . ?
C02K C78 C01L 121.7(4) . . ?
C02L C78 C01L 121.3(5) . . ?
C02L C78 C02K 117.0(5) . . ?
C56 C57 H57 120.3 . . ?
C01S C57 C56 119.4(4) . . ?
C01S C57 H57 120.3 . . ?
C56 C55 C53 121.6(4) . . ?
C56 C55 H55 119.2 . . ?
C53 C55 H55 119.2 . . ?
C52 C51 H51 119.4 . . ?
C52 C51 C50 121.2(6) . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C03G 122.0(7) . . ?
C02F C52 C51 117.6(5) . . ?
C02F C52 C03G 120.4(6) . . ?
C49 C50 C51 121.7(5) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C01M C01J C47 119.5(4) . . ?
C01R C01J C47 123.6(5) . . ?
C01R C01J C01M 116.8(5) . . ?
C02E C01K C45 124.4(6) . . ?
C02E C01K C032 116.3(6) . . ?
C032 C01K C45 119.3(5) . . ?
N1 C01L C78 107.1(4) . . ?
N1 C01L C037 106.9(4) . . ?
C78 C01L C037 108.8(4) . . ?
C02Q C01L N1 110.7(4) . . ?
C02Q C01L C78 112.5(4) . . ?
C02Q C01L C037 110.5(4) . . ?
C01J C01M H01M 118.8 . . ?
C02A C01M C01J 122.3(6) . . ?
C02A C01M H01M 118.8 . . ?
C77 C01N H01N 120.0 . . ?
C77 C01N C01X 119.9(4) . . ?
C01X C01N H01N 120.0 . . ?
C02T C01O C45 124.3(4) . . ?
C02T C01O C02U 118.1(5) . . ?
C02U C01O C45 117.6(5) . . ?
C02G C01P C47 121.2(4) . . ?
C02V C01P C47 121.0(5) . . ?
C02V C01P C02G 117.7(5) . . ?
C01U C01Q H01Q 120.3 . . ?
C027 C01Q H01Q 120.3 . . ?
C027 C01Q C01U 119.4(6) . . ?
C01J C01R H01R 119.0 . . ?
C02M C01R C01J 122.0(7) . . ?
C02M C01R H01R 119.0 . . ?
C54 C01S C57 122.2(4) . . ?
C54 C01S H01S 118.9 . . ?
C57 C01S H01S 118.9 . . ?
N2 C01T C49 108.0(3) . . ?
N2 C01T C48 107.1(3) . . ?
N2 C01T C01Z 106.4(3) . . ?
C49 C01T C48 111.9(3) . . ?
C49 C01T C01Z 111.6(4) . . ?
C01Z C01T C48 111.4(4) . . ?
C46 C01U C01Q 122.4(5) . . ?
C46 C01U H01U 118.8 . . ?
C01Q C01U H01U 118.8 . . ?
C01Y C01V C47 121.8(4) . . ?
C03F C01V C47 121.6(4) . . ?
C03F C01V C01Y 116.5(4) . . ?
C77 C01W H01W 120.4 . . ?
C022 C01W C77 119.2(4) . . ?
C022 C01W H01W 120.4 . . ?
C76 C01X C01N 122.8(4) . . ?
C76 C01X H01X 118.6 . . ?
C01N C01X H01X 118.6 . . ?
C01V C01Y H01Y 118.9 . . ?
C01V C01Y C029 122.2(5) . . ?
C029 C01Y H01Y 118.9 . . ?
C023 C01Z C01T 122.1(4) . . ?
C030 C01Z C01T 121.0(5) . . ?
C030 C01Z C023 116.9(5) . . ?
C48 C020 H020 119.6 . . ?
C02H C020 C48 120.9(6) . . ?
C02H C020 H020 119.6 . . ?
C02H C021 C02S 118.8(8) . . ?
C031 C021 C02H 118.9(6) . . ?
C031 C021 C02S 122.3(9) . . ?
C76 C022 H022 118.3 . . ?
C01W C022 C76 123.4(4) . . ?
C01W C022 H022 118.3 . . ?
C01Z C023 H023 119.3 . . ?
C036 C023 C01Z 121.4(6) . . ?
C036 C023 H023 119.3 . . ?
C49 C024 H024 120.3 . . ?
C49 C024 C02F 119.4(6) . . ?
C02F C024 H024 120.3 . . ?
C48 C025 H025 119.4 . . ?
C48 C025 C031 121.1(6) . . ?
C031 C025 H025 119.4 . . ?
C02I C026 C038 115.4(6) . . ?
C02I C026 C03Q 124.3(8) . . ?
C038 C026 C03Q 119.8(7) . . ?
C01Q C027 C02Z 117.2(7) . . ?
C02D C027 C01Q 118.9(5) . . ?
C02D C027 C02Z 123.8(6) . . ?
C02A C028 C02M 117.3(6) . . ?
C02A C028 C039 118.5(8) . . ?
C02M C028 C039 124.2(8) . . ?
C01Y C029 H029 119.6 . . ?
C02N C029 C01Y 120.9(5) . . ?
C02N C029 H029 119.6 . . ?
C01M C02A H02A 119.8 . . ?
C028 C02A C01M 120.5(6) . . ?
C028 C02A H02A 119.8 . . ?
C73 C02B H02B 119.8 . . ?
C02R C02B C73 120.4(4) . . ?
C02R C02B H02B 119.8 . . ?
C02P C02C C035 120.0(8) . . ?
C033 C02C C02P 116.9(6) . . ?
C033 C02C C035 123.1(8) . . ?
C027 C02D H02I 119.8 . . ?
C027 C02D C02J 120.3(6) . . ?
C02J C02D H02I 119.8 . . ?
C01K C02E H02J 119.6 . . ?
C01K C02E C02Y 120.7(8) . . ?
C02Y C02E H02J 119.6 . . ?
C52 C02F C024 123.4(6) . . ?
C52 C02F H02F 118.3 . . ?
C024 C02F H02F 118.3 . . ?
C01P C02G H02G 119.8 . . ?
C01P C02G C033 120.5(6) . . ?
C033 C02G H02G 119.8 . . ?
C020 C02H C021 121.0(7) . . ?
C020 C02H H02H 119.5 . . ?
C021 C02H H02H 119.5 . . ?
C026 C02I H02S 118.4 . . ?
C026 C02I C02K 123.3(7) . . ?
C02K C02I H02S 118.4 . . ?
C46 C02J H02K 118.8 . . ?
C02D C02J C46 122.3(6) . . ?
C02D C02J H02K 118.8 . . ?
C78 C02K C02I 121.5(6) . . ?
C78 C02K H02X 119.3 . . ?
C02I C02K H02X 119.3 . . ?
C78 C02L H02Z 119.5 . . ?
C78 C02L C038 121.1(7) . . ?
C038 C02L H02Z 119.5 . . ?
C01R C02M C028 121.0(7) . . ?
C01R C02M H02M 119.5 . . ?
C028 C02M H02M 119.5 . . ?
C029 C02N C03H 120.8(7) . . ?
C029 C02N C03I 117.0(5) . . ?
C03I C02N C03H 122.1(7) . . ?
C72 C02O H02O 118.9 . . ?
C72 C02O C02W 122.1(4) . . ?
C02W C02O H02O 118.9 . . ?
C02C C02P H02P 119.0 . . ?
C02C C02P C02V 122.0(7) . . ?
C02V C02P H02P 119.0 . . ?
C72 C02R C02B 123.2(4) . . ?
C72 C02R H02R 118.4 . . ?
C02B C02R H02R 118.4 . . ?
C021 C02S H02C 109.5 . . ?
C021 C02S H02D 109.5 . . ?
C021 C02S H02E 109.5 . . ?
H02C C02S H02D 109.5 . . ?
H02C C02S H02E 109.5 . . ?
H02D C02S H02E 109.5 . . ?
C01O C02T H02T 119.6 . . ?
C01O C02T C03C 120.8(6) . . ?
C03C C02T H02T 119.6 . . ?
C01O C02U H02U 119.4 . . ?
C034 C02U C01O 121.1(6) . . ?
C034 C02U H02U 119.4 . . ?
C01P C02V C02P 120.2(6) . . ?
C01P C02V H02V 119.9 . . ?
C02P C02V H02V 119.9 . . ?
C73 C02W C02O 121.5(5) . . ?
C73 C02W H02W 119.3 . . ?
C02O C02W H02W 119.3 . . ?
C03L C02X C03M 118.5(6) . . ?
C03L C02X C03N 60.5(5) . . ?
C03L C02X C03T 118.7(8) . . ?
C03M C02X C03T 113.2(7) . . ?
C03N C02X C03M 118.1(7) . . ?
C03N C02X C03T 118.2(7) . . ?
C02E C02Y H02Y 118.9 . . ?
C03R C02Y C02E 122.1(8) . . ?
C03R C02Y H02Y 118.9 . . ?
C027 C02Z H02L 109.5 . . ?
C027 C02Z H02N 109.5 . . ?
C027 C02Z H02Q 109.5 . . ?
H02L C02Z H02N 109.5 . . ?
H02L C02Z H02Q 109.5 . . ?
H02N C02Z H02Q 109.5 . . ?
C01Z C030 H030 119.7 . . ?
C01Z C030 C03D 120.7(6) . . ?
C03D C030 H030 119.7 . . ?
C021 C031 C025 120.2(7) . . ?
C021 C031 H031 119.9 . . ?
C025 C031 H031 119.9 . . ?
C01K C032 H032 120.4 . . ?
C03O C032 C01K 119.2(7) . . ?
C03O C032 H032 120.4 . . ?
C02C C033 C02G 122.1(7) . . ?
C02C C033 H033 118.9 . . ?
C02G C033 H033 118.9 . . ?
C02U C034 H034 120.0 . . ?
C02U C034 C03A 120.0(6) . . ?
C03A C034 H034 120.0 . . ?
C02C C035 H03A 109.5 . . ?
C02C C035 H03B 109.5 . . ?
C02C C035 H03C 109.5 . . ?
H03A C035 H03B 109.5 . . ?
H03A C035 H03C 109.5 . . ?
H03B C035 H03C 109.5 . . ?
C023 C036 H036 119.1 . . ?
C03B C036 C023 121.9(7) . . ?
C03B C036 H036 119.1 . . ?
C026 C038 C02L 121.3(6) . . ?
C026 C038 H038 119.4 . . ?
C02L C038 H038 119.4 . . ?
C028 C039 H03D 109.5 . . ?
C028 C039 H03E 109.5 . . ?
C028 C039 H03F 109.5 . . ?
H03D C039 H03E 109.5 . . ?
H03D C039 H03F 109.5 . . ?
H03E C039 H03F 109.5 . . ?
C034 C03A C03Z 120.6(7) . . ?
C03C C03A C034 119.8(6) . . ?
C03C C03A C03Z 119.6(8) . . ?
C036 C03B C03D 118.5(6) . . ?
C036 C03B C040 121.2(9) . . ?
C03D C03B C040 120.2(9) . . ?
C02T C03C H03P 120.0 . . ?
C03A C03C C02T 120.1(7) . . ?
C03A C03C H03P 120.0 . . ?
C030 C03D H03L 119.7 . . ?
C03B C03D C030 120.6(6) . . ?
C03B C03D H03L 119.7 . . ?
C01V C03F H03G 118.9 . . ?
C01V C03F C03I 122.3(6) . . ?
C03I C03F H03G 118.9 . . ?
C52 C03G H03M 109.5 . . ?
C52 C03G H03N 109.5 . . ?
C52 C03G H03O 109.5 . . ?
H03M C03G H03N 109.5 . . ?
H03M C03G H03O 109.5 . . ?
H03N C03G H03O 109.5 . . ?
C02N C03H H03H 109.5 . . ?
C02N C03H H03I 109.5 . . ?
C02N C03H H03J 109.5 . . ?
H03H C03H H03I 109.5 . . ?
H03H C03H H03J 109.5 . . ?
H03I C03H H03J 109.5 . . ?
C02N C03I C03F 121.1(6) . . ?
C02N C03I H03K 119.5 . . ?
C03F C03I H03K 119.5 . . ?
C044 C03K C03E 120.0 . . ?
C044 C03K C80 130.7(7) . . ?
C03E C03K C80 106.4(9) . . ?
C03K C044 H044 120.0 . . ?
C042 C044 C03K 120.0 . . ?
C042 C044 H044 120.0 . . ?
C044 C042 H042 120.0 . . ?
C037 C042 C044 120.0 . . ?
C037 C042 H042 120.0 . . ?
C042 C037 C01L 120.8(4) . . ?
C03V C037 C01L 119.2(4) . . ?
C03V C037 C042 120.0 . . ?
C037 C03V H03X 120.0 . . ?
C037 C03V C03E 120.0 . . ?
C03E C03V H03X 120.0 . . ?
C03K C03E H03Y 120.0 . . ?
C03V C03E C03K 120.0 . . ?
C03V C03E H03Y 120.0 . . ?
C02X C03L H2 114.2 . . ?
C02X C03L C03N 60.1(5) . . ?
C02X C03L C03W 124.0(7) . . ?
C03N C03L H2 114.2 . . ?
C03N C03L C03W 119.5(7) . . ?
C03W C03L H2 114.2 . . ?
C02X C03M H3 109.5 . . ?
C02X C03M H 109.5 . . ?
C02X C03M HA 109.5 . . ?
H3 C03M H 109.5 . . ?
H3 C03M HA 109.5 . . ?
H C03M HA 109.5 . . ?
C02X C03N C03L 59.4(6) . . ?
C02X C03N H4 114.2 . . ?
C02X C03N C03X 122.9(8) . . ?
C03L C03N H4 114.2 . . ?
C03L C03N C03X 121.1(8) . . ?
C03X C03N H4 114.2 . . ?
C032 C03O H03Q 117.3 . . ?
C03R C03O C032 125.4(9) . . ?
C03R C03O H03Q 117.3 . . ?
C03U C03P H5 118.1 . . ?
C03U C03P C03X 123.7(9) . . ?
C03X C03P H5 118.1 . . ?
C026 C03Q H03Z 109.5 . . ?
C026 C03Q HB 109.5 . . ?
C026 C03Q HC 109.5 . . ?
H03Z C03Q HB 109.5 . . ?
H03Z C03Q HC 109.5 . . ?
HB C03Q HC 109.5 . . ?
C02Y C03R C03Y 115.0(11) . . ?
C03O C03R C02Y 116.2(9) . . ?
C03O C03R C03Y 128.8(12) . . ?
C02X C03T H6 109.5 . . ?
C02X C03T HD 109.5 . . ?
C02X C03T HE 109.5 . . ?
H6 C03T HD 109.5 . . ?
H6 C03T HE 109.5 . . ?
HD C03T HE 109.5 . . ?
C03P C03U C03W 123.3(10) . . ?
C03P C03U C79 121.1(10) . . ?
C03W C03U C79 115.7(11) . . ?
C03L C03W H7 108.0 . . ?
C03L C03W HF 108.0 . . ?
C03U C03W C03L 117.4(9) . . ?
C03U C03W H7 108.0 . . ?
C03U C03W HF 108.0 . . ?
H7 C03W HF 107.2 . . ?
C03N C03X H8 108.6 . . ?
C03N C03X HG 108.6 . . ?
C03P C03X C03N 114.8(9) . . ?
C03P C03X H8 108.6 . . ?
C03P C03X HG 108.6 . . ?
H8 C03X HG 107.6 . . ?
C03R C03Y H03R 109.5 . . ?
C03R C03Y H03S 109.5 . . ?
C03R C03Y H03T 109.5 . . ?
H03R C03Y H03S 109.5 . . ?
H03R C03Y H03T 109.5 . . ?
H03S C03Y H03T 109.5 . . ?
C03A C03Z H03U 109.5 . . ?
C03A C03Z H03V 109.5 . . ?
C03A C03Z H03W 109.5 . . ?
H03U C03Z H03V 109.5 . . ?
H03U C03Z H03W 109.5 . . ?
H03V C03Z H03W 109.5 . . ?
C03B C040 H04A 109.5 . . ?
C03B C040 H04B 109.5 . . ?
C03B C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C02Q C043 H043 120.0 . . ?
C02Q C043 C82 120.0 . . ?
C82 C043 H043 120.0 . . ?
C043 C02Q C01L 118.8(4) . . ?
C03J C02Q C01L 121.1(4) . . ?
C03J C02Q C043 120.0 . . ?
C02Q C03J H03 120.0 . . ?
C02Q C03J C03S 120.0 . . ?
C03S C03J H03 120.0 . . ?
C03J C03S H1 120.0 . . ?
C041 C03S C03J 120.0 . . ?
C041 C03S H1 120.0 . . ?
C03S C041 C82 120.0 . . ?
C03S C041 C81 118.8(10) . . ?
C82 C041 C81 121.2(10) . . ?
C043 C82 H82 120.0 . . ?
C041 C82 C043 120.0 . . ?
C041 C82 H82 120.0 . . ?
C03U C79 H79A 109.5 . . ?
C03U C79 H79B 109.5 . . ?
C03U C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C03K C80 H80A 109.5 . . ?
C03K C80 H80B 109.5 . . ?
C03K C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C041 C81 H81A 109.5 . . ?
C041 C81 H81B 109.5 . . ?
C041 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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 C56 C57 C01S 177.7(4) . . . . ?
S001 C56 C55 C53 -178.4(3) . . . . ?
S002 C77 C01N C01X 178.0(4) . . . . ?
S002 C77 C01W C022 -176.7(4) . . . . ?
S003 C73 C02B C02R -179.4(6) . . . . ?
S003 C73 C02W C02O 177.6(6) . . . . ?
S004 C60 C61 C62 -175.6(3) . . . . ?
S004 C60 C58 C59 175.3(4) . . . . ?
O005 S001 C56 C57 162.8(3) . . . . ?
O005 S001 C56 C55 -19.6(4) . . . . ?
O006 S001 C56 C57 42.4(4) . . . . ?
O006 S001 C56 C55 -140.0(4) . . . . ?
O007 S002 C77 C01N 140.0(4) . . . . ?
O007 S002 C77 C01W -43.3(4) . . . . ?
O008 S001 C56 C57 -76.4(4) . . . . ?
O008 S001 C56 C55 101.2(4) . . . . ?
O009 S003 C73 C02B 84.8(5) . . . . ?
O009 S003 C73 C02W -94.4(5) . . . . ?
O00A S003 C73 C02B -35.3(5) . . . . ?
O00A S003 C73 C02W 145.5(5) . . . . ?
C63 C65 C67 C71 178.3(3) . . . . ?
C63 C65 C64 C69 -179.4(3) . . . . ?
C63 C65 C66 C75 -179.1(3) . . . . ?
O00C S004 C60 C61 87.9(4) . . . . ?
O00C S004 C60 C58 -88.5(4) . . . . ?
N4 C47 C01J C01M 46.6(5) . . . . ?
N4 C47 C01J C01R -136.4(5) . . . . ?
N4 C47 C01P C02G 38.8(6) . . . . ?
N4 C47 C01P C02V -144.8(5) . . . . ?
N4 C47 C01V C01Y 39.2(6) . . . . ?
N4 C47 C01V C03F -138.3(7) . . . . ?
O00E S002 C77 C01N 19.3(5) . . . . ?
O00E S002 C77 C01W -163.9(4) . . . . ?
C65 C63 C59 C58 -179.5(4) . . . . ?
C65 C63 C62 C61 179.2(4) . . . . ?
C65 C67 C71 C70 58.6(3) . . . . ?
C65 C67 C71 C74 -57.3(3) . . . . ?
C65 C67 C71 C72 179.8(3) . . . . ?
C65 C66 C75 C68 -59.2(3) . . . . ?
C65 C66 C75 C74 58.1(3) . . . . ?
C65 C66 C75 C76 -178.4(3) . . . . ?
O00G S002 C77 C01N -101.7(4) . . . . ?
O00G S002 C77 C01W 75.0(4) . . . . ?
O00H S003 C73 C02B -155.1(5) . . . . ?
O00H S003 C73 C02W 25.8(6) . . . . ?
C69 C68 C75 C66 59.4(4) . . . . ?
C69 C68 C75 C74 -58.0(4) . . . . ?
C69 C68 C75 C76 179.9(3) . . . . ?
C69 C54 C53 C55 -179.4(4) . . . . ?
C69 C54 C01S C57 178.6(4) . . . . ?
C69 C70 C71 C67 -58.7(4) . . . . ?
C69 C70 C71 C74 58.0(4) . . . . ?
C69 C70 C71 C72 -179.5(3) . . . . ?
O00J S004 C60 C61 -33.5(4) . . . . ?
O00J S004 C60 C58 150.1(3) . . . . ?
O00K S004 C60 C61 -153.7(3) . . . . ?
O00K S004 C60 C58 29.9(4) . . . . ?
N2 C01T C01Z C023 128.9(5) . . . . ?
N2 C01T C01Z C030 -55.5(6) . . . . ?
C68 C69 C54 C53 123.0(4) . . . . ?
C68 C69 C54 C01S -57.1(5) . . . . ?
C68 C69 C70 C71 -58.5(4) . . . . ?
C68 C69 C64 C65 59.0(4) . . . . ?
C68 C75 C74 C71 59.4(4) . . . . ?
C68 C75 C76 C01X 115.8(5) . . . . ?
C68 C75 C76 C022 -63.1(5) . . . . ?
N3 C45 C46 C01U 51.6(6) . . . . ?
N3 C45 C46 C02J -133.8(5) . . . . ?
N3 C45 C01K C02E -120.4(6) . . . . ?
N3 C45 C01K C032 58.3(6) . . . . ?
N3 C45 C01O C02T 15.3(7) . . . . ?
N3 C45 C01O C02U -164.6(5) . . . . ?
C56 C57 C01S C54 1.1(7) . . . . ?
C54 C69 C68 C75 178.9(3) . . . . ?
C54 C69 C70 C71 -178.4(3) . . . . ?
C54 C69 C64 C65 179.1(3) . . . . ?
C54 C53 C55 C56 0.4(7) . . . . ?
N1 C01L C037 C042 127.1(4) . . . . ?
N1 C01L C037 C03V -55.4(5) . . . . ?
N1 C01L C02Q C043 139.5(5) . . . . ?
N1 C01L C02Q C03J -42.8(6) . . . . ?
C67 C65 C64 C69 58.8(4) . . . . ?
C67 C65 C66 C75 -58.6(4) . . . . ?
C67 C71 C74 C75 57.4(4) . . . . ?
C67 C71 C72 C02O 110.9(5) . . . . ?
C67 C71 C72 C02R -69.1(6) . . . . ?
C77 C01N C01X C76 -3.1(9) . . . . ?
C77 C01W C022 C76 0.4(9) . . . . ?
C60 C61 C62 C63 0.0(7) . . . . ?
C60 C58 C59 C63 0.6(7) . . . . ?
C70 C69 C68 C75 58.2(4) . . . . ?
C70 C69 C54 C53 -117.0(4) . . . . ?
C70 C69 C54 C01S 62.9(5) . . . . ?
C70 C69 C64 C65 -59.1(4) . . . . ?
C70 C71 C74 C75 -58.9(4) . . . . ?
C70 C71 C72 C02O -129.8(5) . . . . ?
C70 C71 C72 C02R 50.2(6) . . . . ?
C71 C72 C02O C02W -179.7(6) . . . . ?
C71 C72 C02R C02B 177.8(6) . . . . ?
C64 C65 C67 C71 -58.5(4) . . . . ?
C64 C65 C66 C75 58.3(4) . . . . ?
C64 C69 C68 C75 -58.9(4) . . . . ?
C64 C69 C54 C53 3.5(5) . . . . ?
C64 C69 C54 C01S -176.7(4) . . . . ?
C64 C69 C70 C71 58.6(4) . . . . ?
C66 C65 C67 C71 58.3(4) . . . . ?
C66 C65 C64 C69 -58.6(4) . . . . ?
C66 C75 C74 C71 -57.7(4) . . . . ?
C66 C75 C76 C01X -125.4(5) . . . . ?
C66 C75 C76 C022 55.7(5) . . . . ?
C73 C02B C02R C72 2.2(12) . . . . ?
C75 C76 C01X C01N -175.5(5) . . . . ?
C75 C76 C022 C01W 176.9(5) . . . . ?
C74 C71 C72 C02O -10.1(6) . . . . ?
C74 C71 C72 C02R 170.0(5) . . . . ?
C74 C75 C76 C01X -4.0(6) . . . . ?
C74 C75 C76 C022 177.1(4) . . . . ?
C61 C60 C58 C59 -1.1(7) . . . . ?
C76 C75 C74 C71 179.5(3) . . . . ?
C58 C60 C61 C62 0.8(6) . . . . ?
C49 C01T C01Z C023 11.3(7) . . . . ?
C49 C01T C01Z C030 -173.1(5) . . . . ?
C49 C024 C02F C52 -0.6(11) . . . . ?
C53 C54 C01S C57 -1.5(7) . . . . ?
C72 C71 C74 C75 179.2(3) . . . . ?
C72 C02O C02W C73 1.6(12) . . . . ?
C45 C46 C01U C01Q 174.9(5) . . . . ?
C45 C46 C02J C02D -174.6(5) . . . . ?
C45 C01K C02E C02Y -179.2(6) . . . . ?
C45 C01K C032 C03O 179.0(5) . . . . ?
C45 C01O C02T C03C 179.8(6) . . . . ?
C45 C01O C02U C034 -178.5(7) . . . . ?
C46 C45 C01K C02E 121.0(6) . . . . ?
C46 C45 C01K C032 -60.2(6) . . . . ?
C46 C45 C01O C02T 132.0(5) . . . . ?
C46 C45 C01O C02U -47.9(7) . . . . ?
C59 C63 C65 C67 121.0(4) . . . . ?
C59 C63 C65 C64 0.5(5) . . . . ?
C59 C63 C65 C66 -119.4(4) . . . . ?
C59 C63 C62 C61 -0.5(6) . . . . ?
C48 C01T C01Z C023 -114.7(5) . . . . ?
C48 C01T C01Z C030 61.0(6) . . . . ?
C48 C020 C02H C021 -0.8(10) . . . . ?
C48 C025 C031 C021 0.3(11) . . . . ?
C62 C63 C65 C67 -58.7(4) . . . . ?
C62 C63 C65 C64 -179.2(3) . . . . ?
C62 C63 C65 C66 61.0(4) . . . . ?
C62 C63 C59 C58 0.2(6) . . . . ?
C47 C01J C01M C02A 176.3(4) . . . . ?
C47 C01J C01R C02M -175.8(6) . . . . ?
C47 C01P C02G C033 172.0(5) . . . . ?
C47 C01P C02V C02P -169.8(5) . . . . ?
C47 C01V C01Y C029 -178.8(5) . . . . ?
C47 C01V C03F C03I 176.0(11) . . . . ?
C78 C01L C037 C042 11.7(6) . . . . ?
C78 C01L C037 C03V -170.8(4) . . . . ?
C78 C01L C02Q C043 -100.7(6) . . . . ?
C78 C01L C02Q C03J 77.1(6) . . . . ?
C78 C02L C038 C026 -2.5(17) . . . . ?
C57 C56 C55 C53 -0.8(7) . . . . ?
C55 C56 C57 C01S 0.0(7) . . . . ?
C51 C52 C02F C024 2.7(11) . . . . ?
C52 C51 C50 C49 2.8(9) . . . . ?
C50 C49 C01T N2 -41.7(5) . . . . ?
C50 C49 C01T C48 -159.4(4) . . . . ?
C50 C49 C01T C01Z 74.9(6) . . . . ?
C50 C49 C024 C02F -0.5(8) . . . . ?
C50 C51 C52 C02F -3.8(10) . . . . ?
C50 C51 C52 C03G 177.9(6) . . . . ?
C01J C47 C01P C02G 155.6(5) . . . . ?
C01J C47 C01P C02V -28.0(6) . . . . ?
C01J C47 C01V C01Y -77.5(6) . . . . ?
C01J C47 C01V C03F 105.0(8) . . . . ?
C01J C01M C02A C028 0.9(8) . . . . ?
C01J C01R C02M C028 -1.8(10) . . . . ?
C01K C45 C46 C01U 169.8(4) . . . . ?
C01K C45 C46 C02J -15.6(6) . . . . ?
C01K C45 C01O C02T -102.2(6) . . . . ?
C01K C45 C01O C02U 77.8(6) . . . . ?
C01K C02E C02Y C03R 0.3(13) . . . . ?
C01K C032 C03O C03R 0.0(11) . . . . ?
C01L C78 C02K C02I 179.5(8) . . . . ?
C01L C78 C02L C038 179.0(8) . . . . ?
C01L C037 C03V C03E -177.5(5) . . . . ?
C01L C02Q C03J C03S -177.7(5) . . . . ?
C01M C01J C01R C02M 1.3(9) . . . . ?
C01N C77 C01W C022 0.1(8) . . . . ?
C01O C45 C46 C01U -66.1(6) . . . . ?
C01O C45 C46 C02J 108.5(5) . . . . ?
C01O C45 C01K C02E -1.6(7) . . . . ?
C01O C45 C01K C032 177.2(5) . . . . ?
C01O C02T C03C C03A 0.0(12) . . . . ?
C01O C02U C034 C03A -2.6(13) . . . . ?
C01P C47 C01J C01M -71.9(5) . . . . ?
C01P C47 C01J C01R 105.1(5) . . . . ?
C01P C47 C01V C01Y 157.9(5) . . . . ?
C01P C47 C01V C03F -19.6(8) . . . . ?
C01P C02G C033 C02C -3.1(11) . . . . ?
C01Q C027 C02D C02J -0.4(9) . . . . ?
C01R C01J C01M C02A -0.9(7) . . . . ?
C01S C54 C53 C55 0.7(6) . . . . ?
C01T C49 C50 C51 -178.5(5) . . . . ?
C01T C49 C024 C02F 177.4(5) . . . . ?
C01T C48 C020 C02H 178.9(5) . . . . ?
C01T C48 C025 C031 -178.7(6) . . . . ?
C01T C01Z C023 C036 176.9(6) . . . . ?
C01T C01Z C030 C03D -177.7(6) . . . . ?
C01U C46 C02J C02D 0.1(8) . . . . ?
C01U C01Q C027 C02D 0.5(9) . . . . ?
C01U C01Q C027 C02Z -176.5(6) . . . . ?
C01V C47 C01J C01M 163.7(4) . . . . ?
C01V C47 C01J C01R -19.3(6) . . . . ?
C01V C47 C01P C02G -78.6(6) . . . . ?
C01V C47 C01P C02V 97.8(5) . . . . ?
C01V C01Y C029 C02N 2.5(11) . . . . ?
C01V C03F C03I C02N 3(2) . . . . ?
C01W C77 C01N C01X 1.2(8) . . . . ?
C01X C76 C022 C01W -2.1(8) . . . . ?
C01Y C01V C03F C03I -1.7(15) . . . . ?
C01Y C029 C02N C03H 178.9(10) . . . . ?
C01Y C029 C02N C03I -1.0(15) . . . . ?
C01Z C023 C036 C03B 1.3(12) . . . . ?
C01Z C030 C03D C03B 0.2(11) . . . . ?
C020 C48 C01T N2 145.7(4) . . . . ?
C020 C48 C01T C49 -96.1(5) . . . . ?
C020 C48 C01T C01Z 29.7(6) . . . . ?
C020 C48 C025 C031 0.0(9) . . . . ?
C022 C76 C01X C01N 3.5(8) . . . . ?
C023 C01Z C030 C03D -1.8(10) . . . . ?
C023 C036 C03B C03D -2.9(13) . . . . ?
C023 C036 C03B C040 -179.7(8) . . . . ?
C024 C49 C50 C51 -0.6(8) . . . . ?
C024 C49 C01T N2 140.5(5) . . . . ?
C024 C49 C01T C48 22.8(6) . . . . ?
C024 C49 C01T C01Z -102.9(5) . . . . ?
C025 C48 C01T N2 -35.6(6) . . . . ?
C025 C48 C01T C49 82.6(6) . . . . ?
C025 C48 C01T C01Z -151.6(5) . . . . ?
C025 C48 C020 C02H 0.2(8) . . . . ?
C026 C02I C02K C78 5.9(15) . . . . ?
C027 C01Q C01U C46 -0.3(8) . . . . ?
C027 C02D C02J C46 0.1(9) . . . . ?
C029 C02N C03I C03F -2(2) . . . . ?
C02A C028 C02M C01R 1.7(10) . . . . ?
C02B C73 C02W C02O -1.6(10) . . . . ?
C02C C02P C02V C01P -1.5(11) . . . . ?
C02E C01K C032 C03O -2.2(9) . . . . ?
C02E C02Y C03R C03O -2.4(13) . . . . ?
C02E C02Y C03R C03Y 178.6(8) . . . . ?
C02G C01P C02V C02P 6.7(9) . . . . ?
C02H C021 C031 C025 -0.9(12) . . . . ?
C02I C026 C038 C02L 7.2(16) . . . . ?
C02J C46 C01U C01Q 0.0(8) . . . . ?
C02K C78 C01L N1 -31.7(8) . . . . ?
C02K C78 C01L C037 83.6(7) . . . . ?
C02K C78 C01L C02Q -153.7(7) . . . . ?
C02K C78 C02L C038 -1.0(14) . . . . ?
C02L C78 C01L N1 148.3(7) . . . . ?
C02L C78 C01L C037 -96.4(8) . . . . ?
C02L C78 C01L C02Q 26.3(9) . . . . ?
C02L C78 C02K C02I -0.5(13) . . . . ?
C02M C028 C02A C01M -1.2(9) . . . . ?
C02O C72 C02R C02B -2.2(10) . . . . ?
C02P C02C C033 C02G 8.2(11) . . . . ?
C02R C72 C02O C02W 0.3(10) . . . . ?
C02S C021 C02H C020 -178.3(7) . . . . ?
C02S C021 C031 C025 178.5(7) . . . . ?
C02T C01O C02U C034 1.6(11) . . . . ?
C02U C01O C02T C03C -0.3(10) . . . . ?
C02U C034 C03A C03C 2.3(14) . . . . ?
C02U C034 C03A C03Z -178.5(10) . . . . ?
C02V C01P C02G C033 -4.5(9) . . . . ?
C02W C73 C02B C02R -0.2(10) . . . . ?
C02X C03L C03N C03X -112.4(9) . . . . ?
C02X C03L C03W C03U 66.6(13) . . . . ?
C02X C03N C03X C03P -71.9(12) . . . . ?
C02Z C027 C02D C02J 176.3(6) . . . . ?
C030 C01Z C023 C036 1.1(9) . . . . ?
C031 C021 C02H C020 1.1(11) . . . . ?
C032 C01K C02E C02Y 2.0(10) . . . . ?
C032 C03O C03R C02Y 2.3(13) . . . . ?
C032 C03O C03R C03Y -178.9(9) . . . . ?
C033 C02C C02P C02V -5.9(11) . . . . ?
C034 C03A C03C C02T -1.0(14) . . . . ?
C035 C02C C02P C02V 176.0(7) . . . . ?
C035 C02C C033 C02G -173.8(7) . . . . ?
C036 C03B C03D C030 2.2(12) . . . . ?
C038 C026 C02I C02K -8.9(15) . . . . ?
C039 C028 C02A C01M 177.7(6) . . . . ?
C039 C028 C02M C01R -177.2(7) . . . . ?
C03F C01V C01Y C029 -1.2(10) . . . . ?
C03G C52 C02F C024 -178.9(7) . . . . ?
C03H C02N C03I C03F 178.3(14) . . . . ?
C03K C044 C042 C037 0.0 . . . . ?
C044 C03K C03E C03V 0.0 . . . . ?
C044 C042 C037 C01L 177.5(5) . . . . ?
C044 C042 C037 C03V 0.0 . . . . ?
C042 C037 C03V C03E 0.0 . . . . ?
C037 C01L C02Q C043 21.2(6) . . . . ?
C037 C01L C02Q C03J -161.0(5) . . . . ?
C037 C03V C03E C03K 0.0 . . . . ?
C03E C03K C044 C042 0.0 . . . . ?
C03L C02X C03N C03X 109.4(10) . . . . ?
C03L C03N C03X C03P -0.4(13) . . . . ?
C03M C02X C03L C03N -108.0(9) . . . . ?
C03M C02X C03L C03W 144.7(9) . . . . ?
C03M C02X C03N C03L 108.6(7) . . . . ?
C03M C02X C03N C03X -142.0(9) . . . . ?
C03N C02X C03L C03W -107.2(9) . . . . ?
C03N C03L C03W C03U -5.3(13) . . . . ?
C03P C03U C03W C03L 6.9(16) . . . . ?
C03Q C026 C02I C02K -180.0(9) . . . . ?
C03Q C026 C038 C02L 178.7(10) . . . . ?
C03T C02X C03L C03N 108.0(9) . . . . ?
C03T C02X C03L C03W 0.8(12) . . . . ?
C03T C02X C03N C03L -108.8(9) . . . . ?
C03T C02X C03N C03X 0.5(12) . . . . ?
C03U C03P C03X C03N 1.8(17) . . . . ?
C03W C03L C03N C02X 114.6(8) . . . . ?
C03W C03L C03N C03X 2.2(12) . . . . ?
C03X C03P C03U C03W -5.4(19) . . . . ?
C03X C03P C03U C79 174.6(11) . . . . ?
C03Z C03A C03C C02T 179.8(10) . . . . ?
C040 C03B C03D C030 179.0(8) . . . . ?
C043 C02Q C03J C03S 0.0 . . . . ?
C02Q C01L C037 C042 -112.3(5) . . . . ?
C02Q C01L C037 C03V 65.2(5) . . . . ?
C02Q C043 C82 C041 0.0 . . . . ?
C02Q C03J C03S C041 0.0 . . . . ?
C03J C03S C041 C82 0.0 . . . . ?
C03J C03S C041 C81 179.4(12) . . . . ?
C03S C041 C82 C043 0.0 . . . . ?
C82 C043 C02Q C01L 177.8(5) . . . . ?
C82 C043 C02Q C03J 0.0 . . . . ?
C79 C03U C03W C03L -173.1(9) . . . . ?
C80 C03K C044 C042 -157.9(13) . . . . ?
C80 C03K C03E C03V 162.7(10) . . . . ?
C81 C041 C82 C043 -179.4(12) . . . . ?

_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 4.165
_oxdiff_exptl_absorpt_empirical_full_min 0.392
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_1956
_audit_block_doi                 10.5517/ccdc.csd.cc2f44h7
_database_code_depnum_ccdc_archive 'CCDC 2238308'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA
_chemical_formula_moiety         'C8.5 H7 O3 S, C19 H18 N'
_chemical_formula_sum            'C27.50 H25 N O3 S'
_chemical_formula_weight         449.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           120
_space_group_name_H-M_alt        'I -4 c 2'
_space_group_name_Hall           'I -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'

_cell_length_a                   18.6896(3)
_cell_length_b                   18.6896(3)
_cell_length_c                   24.9329(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8709.1(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3311
_cell_measurement_temperature    213
_cell_measurement_theta_max      73.6210
_cell_measurement_theta_min      3.5450
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10750
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.353
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   7.00   0.50   10.00    --    0.00 -37.00 150.00   94
  2  ω    -87.00 -61.00   0.50   10.00    --    0.00 -37.00 150.00   52
  3  ω     13.00 106.00   0.50    7.50    --   94.90 -30.00-150.00  186
  4  ω    100.00 126.00   0.50    7.50    --   94.90 -82.00  60.00   52
  5  ω     77.00 163.00   0.50    7.50    --   94.90  45.00  60.00  172
  6  ω     44.00  87.00   0.50    7.50    --   94.90 -82.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0793584000
_diffrn_orient_matrix_UB_12      -0.0133356000
_diffrn_orient_matrix_UB_13      0.0135563000
_diffrn_orient_matrix_UB_21      -0.0213416000
_diffrn_orient_matrix_UB_22      0.0655722000
_diffrn_orient_matrix_UB_23      -0.0338190000
_diffrn_orient_matrix_UB_31      -0.0070833000
_diffrn_orient_matrix_UB_32      -0.0480605000
_diffrn_orient_matrix_UB_33      -0.0498931000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                3163
_reflns_number_total             4061
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y)
3.c Idealised Me refined as rotating group:
 N006(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65199(7) 0.50040(7) 0.33331(4) 0.0445(3) Uani 1 1 d . . . . .
O002 O 0.6350(2) 0.5749(2) 0.32283(16) 0.0573(10) Uani 1 1 d . . . . .
O003 O 0.6634(2) 0.4589(2) 0.28477(13) 0.0565(10) Uani 1 1 d . . . . .
O004 O 0.6004(2) 0.4672(2) 0.36904(14) 0.0563(10) Uani 1 1 d . . . . .
C4 C 0.7348(3) 0.5004(3) 0.36861(18) 0.0434(11) Uani 1 1 d . . . . .
N006 N 0.5036(2) 0.3681(2) 0.32445(15) 0.0458(9) Uani 1 1 d . . . . .
H00A H 0.515862 0.360829 0.289968 0.055 Uiso 1 1 calc R U . . .
H00B H 0.534458 0.399071 0.339552 0.055 Uiso 1 1 calc R U . . .
H00C H 0.459021 0.386209 0.325986 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9338(3) 0.5662(3) 0.500000 0.0435(16) Uani 1 2 d S T P . .
H3A H 0.890866 0.566970 0.522577 0.052 Uiso 0.5 1 calc R U P . .
H3B H 0.933032 0.609133 0.477422 0.052 Uiso 0.5 1 calc R U P . .
C1 C 0.9322(3) 0.4322(3) 0.500000 0.0433(15) Uani 1 2 d S T P . .
H1A H 0.931631 0.389222 0.477463 0.052 Uiso 0.5 1 calc R U P . .
H1B H 0.889222 0.431629 0.522537 0.052 Uiso 0.5 1 calc R U P . .
C2 C 1.000000 0.500000 0.4291(2) 0.0424(14) Uani 1 2 d S T P . .
H2A H 1.000160 0.457580 0.405993 0.051 Uiso 0.5 1 calc R U P . .
H2B H 0.999839 0.542420 0.405993 0.051 Uiso 0.5 1 calc R U P . .
C5 C 0.5849(3) 0.2786(3) 0.3629(2) 0.0483(12) Uani 1 1 d . . . . .
C00B C 0.9318(3) 0.4997(3) 0.46406(19) 0.0419(10) Uani 1 1 d . . . . .
C00C C 0.4668(3) 0.3087(3) 0.40806(19) 0.0482(12) Uani 1 1 d . . . . .
C00D C 0.8629(3) 0.5004(3) 0.42946(18) 0.0419(10) Uani 1 1 d . . . . .
C00E C 0.6346(3) 0.2896(3) 0.3224(2) 0.0578(13) Uani 1 1 d . . . . .
H00E H 0.619656 0.308567 0.289336 0.069 Uiso 1 1 calc R U . . .
C00F C 0.4151(3) 0.2615(3) 0.4259(2) 0.0566(14) Uani 1 1 d . . . . .
H00F H 0.400928 0.222637 0.404473 0.068 Uiso 1 1 calc R U . . .
C00G C 0.4687(3) 0.2413(3) 0.3191(2) 0.0511(13) Uani 1 1 d . . . . .
C00H C 0.4904(4) 0.1712(3) 0.3207(3) 0.0644(16) Uani 1 1 d . . . . .
H00H H 0.528582 0.157649 0.343032 0.077 Uiso 1 1 calc R U . . .
C00I C 0.4871(4) 0.3638(4) 0.4407(2) 0.0693(18) Uani 1 1 d . . . . .
H00I H 0.521944 0.396548 0.428941 0.083 Uiso 1 1 calc R U . . .
C00J C 0.5060(3) 0.2979(3) 0.3544(2) 0.0447(11) Uani 1 1 d . . . . .
C00K C 0.4126(4) 0.2610(4) 0.2864(3) 0.0688(17) Uani 1 1 d . . . . .
H00K H 0.395656 0.308352 0.286571 0.083 Uiso 1 1 calc R U . . .
C00L C 0.7442(4) 0.5490(5) 0.4096(3) 0.083(2) Uani 1 1 d . . . . .
H00L H 0.707539 0.581548 0.418176 0.100 Uiso 1 1 calc R U . . .
C00M C 0.3840(4) 0.2724(4) 0.4762(3) 0.0691(17) Uani 1 1 d . . . . .
H00M H 0.347507 0.241445 0.487798 0.083 Uiso 1 1 calc R U . . .
C00N C 0.6092(4) 0.2511(4) 0.4106(2) 0.0679(17) Uani 1 1 d . . . . .
H00N H 0.577031 0.244383 0.439121 0.082 Uiso 1 1 calc R U . . .
C00O C 0.7051(3) 0.2729(4) 0.3302(3) 0.0722(18) Uani 1 1 d . . . . .
H00O H 0.738205 0.281481 0.302541 0.087 Uiso 1 1 calc R U . . .
C00P C 0.8075(4) 0.5498(4) 0.4380(3) 0.078(2) Uani 1 1 d . . . . .
H00P H 0.813798 0.585141 0.464379 0.093 Uiso 1 1 calc R U . . .
C00Q C 0.4047(4) 0.3258(4) 0.5084(3) 0.076(2) Uani 1 1 d . . . . .
H00Q H 0.383982 0.331528 0.542473 0.091 Uiso 1 1 calc R U . . .
C00R C 0.4566(5) 0.3719(4) 0.4910(3) 0.084(2) Uani 1 1 d . . . . .
H00R H 0.471729 0.409367 0.513458 0.100 Uiso 1 1 calc R U . . .
C00S C 0.7864(4) 0.4505(4) 0.3610(3) 0.082(2) Uani 1 1 d . . . . .
H00S H 0.779617 0.414540 0.335138 0.098 Uiso 1 1 calc R U . . .
C00T C 0.7278(4) 0.2444(5) 0.3771(3) 0.089(2) Uani 1 1 d . . . . .
H00T H 0.776279 0.232348 0.381692 0.107 Uiso 1 1 calc R U . . .
C00U C 0.3809(4) 0.2096(5) 0.2526(4) 0.088(2) Uani 1 1 d . . . . .
H00U H 0.345228 0.223750 0.228250 0.105 Uiso 1 1 calc R U . . .
C00V C 0.8484(4) 0.4517(5) 0.3903(3) 0.083(2) Uani 1 1 d . . . . .
H00V H 0.883169 0.416734 0.382899 0.099 Uiso 1 1 calc R U . . .
C00W C 0.6806(4) 0.2332(5) 0.4173(3) 0.088(2) Uani 1 1 d . . . . .
H00W H 0.696229 0.213182 0.449868 0.106 Uiso 1 1 calc R U . . .
C00X C 0.4559(5) 0.1200(4) 0.2891(4) 0.089(2) Uani 1 1 d . . . . .
H00X H 0.469719 0.071677 0.290940 0.107 Uiso 1 1 calc R U . . .
C00Y C 0.4007(5) 0.1411(5) 0.2547(4) 0.096(3) Uani 1 1 d . . . . .
H00Y H 0.377472 0.106972 0.233147 0.115 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
S1 O002 1.451(4) . ?
S1 O003 1.453(4) . ?
S1 O004 1.452(4) . ?
S1 C4 1.781(5) . ?
C4 C00L 1.379(9) . ?
C4 C00S 1.355(9) . ?
N006 H00A 0.9000 . ?
N006 H00B 0.9000 . ?
N006 H00C 0.9000 . ?
N006 C00J 1.510(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C00B 1.532(6) 16_665 ?
C3 C00B 1.532(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C00B 1.548(6) 15_545 ?
C1 C00B 1.548(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C00B 1.545(6) 2_765 ?
C2 C00B 1.545(6) . ?
C5 C00E 1.388(8) . ?
C5 C00J 1.534(7) . ?
C5 C00N 1.372(7) . ?
C00B C00D 1.549(6) . ?
C00C C00F 1.383(8) . ?
C00C C00I 1.367(8) . ?
C00C C00J 1.539(7) . ?
C00D C00P 1.404(9) . ?
C00D C00V 1.362(8) . ?
C00E H00E 0.9400 . ?
C00E C00O 1.367(9) . ?
C00F H00F 0.9400 . ?
C00F C00M 1.398(8) . ?
C00G C00H 1.371(9) . ?
C00G C00J 1.542(7) . ?
C00G C00K 1.379(9) . ?
C00H H00H 0.9400 . ?
C00H C00X 1.398(9) . ?
C00I H00I 0.9400 . ?
C00I C00R 1.387(8) . ?
C00K H00K 0.9400 . ?
C00K C00U 1.408(10) . ?
C00L H00L 0.9400 . ?
C00L C00P 1.378(10) . ?
C00M H00M 0.9400 . ?
C00M C00Q 1.337(10) . ?
C00N H00N 0.9400 . ?
C00N C00W 1.386(10) . ?
C00O H00O 0.9400 . ?
C00O C00T 1.355(10) . ?
C00P H00P 0.9400 . ?
C00Q H00Q 0.9400 . ?
C00Q C00R 1.367(10) . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00S C00V 1.370(9) . ?
C00T H00T 0.9400 . ?
C00T C00W 1.352(11) . ?
C00U H00U 0.9400 . ?
C00U C00Y 1.334(12) . ?
C00V H00V 0.9400 . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
C00X C00Y 1.398(14) . ?
C00Y H00Y 0.9400 . ?

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
O002 S1 O003 113.2(2) . . ?
O002 S1 O004 112.1(3) . . ?
O002 S1 C4 106.2(2) . . ?
O003 S1 C4 106.5(2) . . ?
O004 S1 O003 112.3(2) . . ?
O004 S1 C4 105.9(2) . . ?
C00L C4 S1 118.5(5) . . ?
C00S C4 S1 123.3(4) . . ?
C00S C4 C00L 117.9(6) . . ?
H00A N006 H00B 109.5 . . ?
H00A N006 H00C 109.5 . . ?
H00B N006 H00C 109.5 . . ?
C00J N006 H00A 109.5 . . ?
C00J N006 H00B 109.5 . . ?
C00J N006 H00C 109.5 . . ?
H3A C3 H3B 107.8 . . ?
C00B C3 H3A 109.1 16_665 . ?
C00B C3 H3A 109.1 . . ?
C00B C3 H3B 109.1 16_665 . ?
C00B C3 H3B 109.1 . . ?
C00B C3 C00B 112.5(6) . 16_665 ?
H1A C1 H1B 108.2 . . ?
C00B C1 H1A 109.6 . . ?
C00B C1 H1A 109.6 15_545 . ?
C00B C1 H1B 109.6 15_545 . ?
C00B C1 H1B 109.6 . . ?
C00B C1 C00B 110.1(6) . 15_545 ?
H2A C2 H2B 108.0 . . ?
C00B C2 H2A 109.4 . . ?
C00B C2 H2A 109.4 2_765 . ?
C00B C2 H2B 109.4 2_765 . ?
C00B C2 H2B 109.4 . . ?
C00B C2 C00B 111.3(5) 2_765 . ?
C00E C5 C00J 120.5(5) . . ?
C00N C5 C00E 117.7(5) . . ?
C00N C5 C00J 121.8(5) . . ?
C3 C00B C1 108.8(3) . . ?
C3 C00B C2 107.9(3) . . ?
C3 C00B C00D 109.8(4) . . ?
C1 C00B C00D 109.5(4) . . ?
C2 C00B C1 109.0(3) . . ?
C2 C00B C00D 111.8(4) . . ?
C00F C00C C00J 121.9(5) . . ?
C00I C00C C00F 118.9(5) . . ?
C00I C00C C00J 119.0(5) . . ?
C00P C00D C00B 122.3(4) . . ?
C00V C00D C00B 124.0(5) . . ?
C00V C00D C00P 113.6(5) . . ?
C5 C00E H00E 119.7 . . ?
C00O C00E C5 120.5(6) . . ?
C00O C00E H00E 119.7 . . ?
C00C C00F H00F 120.4 . . ?
C00C C00F C00M 119.1(6) . . ?
C00M C00F H00F 120.4 . . ?
C00H C00G C00J 120.3(5) . . ?
C00H C00G C00K 119.8(6) . . ?
C00K C00G C00J 119.9(5) . . ?
C00G C00H H00H 120.0 . . ?
C00G C00H C00X 120.1(7) . . ?
C00X C00H H00H 120.0 . . ?
C00C C00I H00I 119.8 . . ?
C00C C00I C00R 120.4(6) . . ?
C00R C00I H00I 119.8 . . ?
N006 C00J C5 107.5(4) . . ?
N006 C00J C00C 107.5(4) . . ?
N006 C00J C00G 107.5(4) . . ?
C5 C00J C00C 111.5(4) . . ?
C5 C00J C00G 110.7(4) . . ?
C00C C00J C00G 111.8(4) . . ?
C00G C00K H00K 120.3 . . ?
C00G C00K C00U 119.4(7) . . ?
C00U C00K H00K 120.3 . . ?
C4 C00L H00L 120.1 . . ?
C00P C00L C4 119.7(6) . . ?
C00P C00L H00L 120.1 . . ?
C00F C00M H00M 119.1 . . ?
C00Q C00M C00F 121.8(6) . . ?
C00Q C00M H00M 119.1 . . ?
C5 C00N H00N 119.5 . . ?
C5 C00N C00W 120.9(6) . . ?
C00W C00N H00N 119.5 . . ?
C00E C00O H00O 119.5 . . ?
C00T C00O C00E 121.0(7) . . ?
C00T C00O H00O 119.5 . . ?
C00D C00P H00P 118.3 . . ?
C00L C00P C00D 123.3(6) . . ?
C00L C00P H00P 118.3 . . ?
C00M C00Q H00Q 120.5 . . ?
C00M C00Q C00R 119.1(6) . . ?
C00R C00Q H00Q 120.5 . . ?
C00I C00R H00R 119.7 . . ?
C00Q C00R C00I 120.7(7) . . ?
C00Q C00R H00R 119.7 . . ?
C4 C00S H00S 119.5 . . ?
C4 C00S C00V 121.0(6) . . ?
C00V C00S H00S 119.5 . . ?
C00O C00T H00T 120.1 . . ?
C00W C00T C00O 119.8(7) . . ?
C00W C00T H00T 120.1 . . ?
C00K C00U H00U 119.5 . . ?
C00Y C00U C00K 121.0(8) . . ?
C00Y C00U H00U 119.5 . . ?
C00D C00V C00S 124.2(6) . . ?
C00D C00V H00V 117.9 . . ?
C00S C00V H00V 117.9 . . ?
C00N C00W H00W 119.9 . . ?
C00T C00W C00N 120.1(7) . . ?
C00T C00W H00W 119.9 . . ?
C00H C00X H00X 120.2 . . ?
C00Y C00X C00H 119.5(8) . . ?
C00Y C00X H00X 120.2 . . ?
C00U C00Y C00X 120.0(7) . . ?
C00U C00Y H00Y 120.0 . . ?
C00X C00Y H00Y 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C00L C00P 179.3(6) . . . . ?
S1 C4 C00S C00V -178.1(7) . . . . ?
O002 S1 C4 C00L 44.4(6) . . . . ?
O002 S1 C4 C00S -142.5(6) . . . . ?
O003 S1 C4 C00L 165.3(6) . . . . ?
O003 S1 C4 C00S -21.6(7) . . . . ?
O004 S1 C4 C00L -74.9(6) . . . . ?
O004 S1 C4 C00S 98.2(6) . . . . ?
C4 C00L C00P C00D -3.6(13) . . . . ?
C4 C00S C00V C00D 1.6(14) . . . . ?
C3 C00B C00D C00P -9.3(7) . . . . ?
C3 C00B C00D C00V 174.3(6) . . . . ?
C1 C00B C00D C00P 110.1(6) . . . . ?
C1 C00B C00D C00V -66.2(7) . . . . ?
C2 C00B C00D C00P -129.1(6) . . . . ?
C2 C00B C00D C00V 54.6(7) . . . . ?
C5 C00E C00O C00T 1.1(11) . . . . ?
C5 C00N C00W C00T 1.7(12) . . . . ?
C00B C3 C00B C1 59.4(3) 16_665 . . . ?
C00B C3 C00B C2 -58.7(3) 16_665 . . . ?
C00B C3 C00B C00D 179.2(4) 16_665 . . . ?
C00B C1 C00B C3 -58.5(3) 15_545 . . . ?
C00B C1 C00B C2 59.0(3) 15_545 . . . ?
C00B C1 C00B C00D -178.5(4) 15_545 . . . ?
C00B C2 C00B C3 58.4(3) 2_765 . . . ?
C00B C2 C00B C1 -59.6(3) 2_765 . . . ?
C00B C2 C00B C00D 179.3(4) 2_765 . . . ?
C00B C00D C00P C00L -176.5(7) . . . . ?
C00B C00D C00V C00S 177.4(7) . . . . ?
C00C C00F C00M C00Q -2.4(11) . . . . ?
C00C C00I C00R C00Q -1.4(13) . . . . ?
C00E C5 C00J N006 -40.8(6) . . . . ?
C00E C5 C00J C00C -158.5(5) . . . . ?
C00E C5 C00J C00G 76.3(6) . . . . ?
C00E C5 C00N C00W -1.8(10) . . . . ?
C00E C00O C00T C00W -1.2(12) . . . . ?
C00F C00C C00I C00R 0.6(11) . . . . ?
C00F C00C C00J N006 131.2(5) . . . . ?
C00F C00C C00J C5 -111.1(6) . . . . ?
C00F C00C C00J C00G 13.4(7) . . . . ?
C00F C00M C00Q C00R 1.5(13) . . . . ?
C00G C00H C00X C00Y 2.0(11) . . . . ?
C00G C00K C00U C00Y 5.1(12) . . . . ?
C00H C00G C00J N006 148.3(5) . . . . ?
C00H C00G C00J C5 31.2(7) . . . . ?
C00H C00G C00J C00C -93.9(6) . . . . ?
C00H C00G C00K C00U -3.6(10) . . . . ?
C00H C00X C00Y C00U -0.6(13) . . . . ?
C00I C00C C00F C00M 1.3(9) . . . . ?
C00I C00C C00J N006 -53.2(7) . . . . ?
C00I C00C C00J C5 64.5(7) . . . . ?
C00I C00C C00J C00G -171.0(6) . . . . ?
C00J C5 C00E C00O 179.4(6) . . . . ?
C00J C5 C00N C00W 179.2(6) . . . . ?
C00J C00C C00F C00M 176.9(6) . . . . ?
C00J C00C C00I C00R -175.2(7) . . . . ?
C00J C00G C00H C00X 179.2(6) . . . . ?
C00J C00G C00K C00U 177.3(6) . . . . ?
C00K C00G C00H C00X 0.2(10) . . . . ?
C00K C00G C00J N006 -32.6(6) . . . . ?
C00K C00G C00J C5 -149.8(5) . . . . ?
C00K C00G C00J C00C 85.2(6) . . . . ?
C00K C00U C00Y C00X -2.9(14) . . . . ?
C00L C4 C00S C00V -4.9(13) . . . . ?
C00M C00Q C00R C00I 0.4(14) . . . . ?
C00N C5 C00E C00O 0.4(9) . . . . ?
C00N C5 C00J N006 138.2(5) . . . . ?
C00N C5 C00J C00C 20.5(7) . . . . ?
C00N C5 C00J C00G -104.7(6) . . . . ?
C00O C00T C00W C00N -0.2(13) . . . . ?
C00P C00D C00V C00S 0.8(12) . . . . ?
C00S C4 C00L C00P 5.8(12) . . . . ?
C00V C00D C00P C00L 0.2(12) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.389
####################################################################### 
# 
# 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_exp_2051_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2d5cnm
_database_code_depnum_ccdc_archive 'CCDC 2209700'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-F_dia
_chemical_formula_moiety         'C34 H28 O12 S4, 4(C19 H15 F3 N), 6(C7 F5 N)'
_chemical_formula_sum            'C152 H88 F42 N10 O12 S4'
_chemical_formula_weight         3172.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.1130(2)
_cell_length_b                   25.1519(3)
_cell_length_c                   17.3707(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3580(10)
_cell_angle_gamma                90
_cell_volume                     7463.94(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16495
_cell_measurement_temperature    216
_cell_measurement_theta_max      69.9570
_cell_measurement_theta_min      3.1030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3216
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49922
_diffrn_reflns_point_group_measured_fraction_full 0.691
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -51.00   0.50    2.00    --    0.00 -77.00-120.00   72
  2  ω    -71.00  17.00   0.50    2.00    --    0.00 -19.00 -30.00  176
  3  ω    -70.00 -40.00   0.50    2.00    --    0.00 -77.00 -30.00   60
  4  ω    -18.00  28.00   0.50    2.00    --    0.00 -77.00  30.00   92
  5  ω    -26.00   0.00   0.50    2.00    --    0.00 -19.00-120.00   52
  6  ω    -84.00 -59.00   0.50    2.00    --    0.00 -19.00-120.00   50
  7  ω     38.00 114.00   0.50   16.00    --   94.90 -45.00 -60.00  152
  8  ω      5.00 114.00   0.50   16.00    --   94.90 -61.00 -60.00  218
  9  ω    103.00 177.00   0.50   16.00    --   94.90  15.00 120.00  148
 10  ω     35.00  72.00   0.50   16.00    --   94.90 -82.00 -60.00   74
 11  ω     85.00 111.00   0.50   16.00    --   94.90 -82.00 -60.00   52
 12  ω     97.00 159.00   0.50   16.00    --   94.90  15.00-120.00  124
 13  ω     78.00 127.00   0.50   16.00    --   94.90  82.00  60.00   98
 14  ω     78.00 182.00   0.50   16.00    --   94.90  45.00-180.00  208
 15  ω      7.00  94.00   0.50   16.00    --   94.90 -77.00 -90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286320000
_diffrn_orient_matrix_UB_12      -0.0551304000
_diffrn_orient_matrix_UB_13      0.0247761000
_diffrn_orient_matrix_UB_21      -0.0156224000
_diffrn_orient_matrix_UB_22      0.0222810000
_diffrn_orient_matrix_UB_23      0.0802519000
_diffrn_orient_matrix_UB_31      -0.0840653000
_diffrn_orient_matrix_UB_32      0.0146821000
_diffrn_orient_matrix_UB_33      -0.0289923000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_full    0.367
_reflns_Friedel_fraction_max     0.329
_reflns_number_gt                16130
_reflns_number_total             20131
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 3742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         20131
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 N05R-C05N
 1.14 with sigma of 0.02
 N04K-C03G
 1.14 with sigma of 0.02
 C97-N23
 1.14 with sigma of 0.02
 N03B-C02N
 1.14 with sigma of 0.02
 C98-N24
 1.14 with sigma of 0.02
 C03G-C05G
 1.34 with sigma of 0.02
 C02N-C027
 1.34 with sigma of 0.02
 F46-C05J
 1.34 with sigma of 0.02
 C97-C04L
 1.34 with sigma of 0.02
 C04R-C05N
 1.34 with sigma of 0.02
 C98-C04M
 1.34 with sigma of 0.02
 N26-C100
 1.2 with sigma of 0.02
 C04Y-C05N
 2.38 with sigma of 0.04
 C055-C97
 2.38 with sigma of 0.04
 N03B-C027
 2.48 with sigma of 0.04
 C05H-C03G
 2.38 with sigma of 0.04
 C04L-N23
 2.48 with sigma of 0.04
 C04M-N24
 2.48 with sigma of 0.04
 C97-C042
 2.38 with sigma of 0.04
 C04G-F46
 2.38 with sigma of 0.04
 C03G-C95
 2.38 with sigma of 0.04
 C05P-F46
 2.38 with sigma of 0.04
 C05N-C05S
 2.38 with sigma of 0.04
 C038-C02N
 2.38 with sigma of 0.04
 C05G-N04K
 2.48 with sigma of 0.04
 C02N-C025
 2.38 with sigma of 0.04
 C03S-C98
 2.38 with sigma of 0.04
 C04R-N05R
 2.48 with sigma of 0.04
 C98-C03P
 2.38 with sigma of 0.04
 C05G-F10
 2.36 with sigma of 0.04
 C04G-F35
 2.36 with sigma of 0.04
 C05F-F40
 2.36 with sigma of 0.04
 C05H-F44
 2.36 with sigma of 0.04
 F39-C05J
 2.36 with sigma of 0.04
 F38-C05O
 2.36 with sigma of 0.04
 C03S-F22
 2.36 with sigma of 0.04
 C04W-F37
 2.36 with sigma of 0.04
 C048-F41
 2.36 with sigma of 0.04
 C03Z-F21
 2.36 with sigma of 0.04
 C94-F45
 2.36 with sigma of 0.04
 F22-C03Z
 2.36 with sigma of 0.04
 F39-C056
 2.36 with sigma of 0.04
 F41-C05F
 2.36 with sigma of 0.04
 C92-F42
 2.36 with sigma of 0.04
 C03P-F21
 2.36 with sigma of 0.04
 C93-F28
 2.36 with sigma of 0.04
 C04M-F40
 2.36 with sigma of 0.04
 F27-C059
 2.36 with sigma of 0.04
 F27-C05S
 2.36 with sigma of 0.04
 C05O-F35
 2.36 with sigma of 0.04
 C93-F26
 2.36 with sigma of 0.04
 F37-C056
 2.36 with sigma of 0.04
 F26-C04R
 2.36 with sigma of 0.04
 F38-C05P
 2.36 with sigma of 0.04
 F20-C04M
 2.36 with sigma of 0.04
 C96-F43
 2.36 with sigma of 0.04
 F20-C048
 2.36 with sigma of 0.04
 C94-F10
 2.36 with sigma of 0.04
 C04R-F30
 2.36 with sigma of 0.04
 C96-F44
 2.36 with sigma of 0.04
 C050-F30
 2.36 with sigma of 0.04
 C92-F45
 2.36 with sigma of 0.04
 C04Y-F29
 2.36 with sigma of 0.04
 C95-F43
 2.36 with sigma of 0.04
 C059-F29
 2.36 with sigma of 0.04
 F42-C05G
 2.36 with sigma of 0.04
 C050-F28
 2.36 with sigma of 0.04
 C100-C04W
 2.41 with sigma of 0.04
 C100-C05J
 2.41 with sigma of 0.04
3. Rigid bond restraints
 F39, C05P, F38, C056, F37, C05O, C04W, F35, C04G, C100, N26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N24 \\sim F40 \\sim C03P \\sim C04M \\sim C05F \\sim C03S \\sim C98 \\sim C03Z
\\sim F21 \\sim F20 \\sim C048 \\sim F41 \\sim F22: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
F42 \\sim C03G \\sim N04K \\sim C05G \\sim C95 \\sim C05H \\sim C92 \\sim F10
\\sim C94 \\sim C96 \\sim F43 \\sim F44 \\sim F45: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
F28 \\sim F29 \\sim C050 \\sim C04Y \\sim C059 \\sim C04R \\sim F30 \\sim C93
\\sim C05S \\sim C05N \\sim F27 \\sim F26 \\sim N05R: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
N23 \\sim F7 \\sim C03D \\sim C03T \\sim C042 \\sim F6 \\sim C052 \\sim C04L
\\sim F9 \\sim C055 \\sim F4 \\sim C97 \\sim F5: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
5. Rigid body (RIGU) restrains
 F46, C05J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C04G, C04W, C05O, C056, C05P, C05J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C66(H66A,H66B), C70(H70A,H70B), C71(H71A,
 H71B), C02F(H02B,H02C)
6.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C02A(H02A), C75(H75), C74(H74), C80(H80), C02E(H02E), C79(H79),
 C78(H78), C03O(H03O), C03N(H03N), C67(H67), C68(H68), C033(H033), C037(H037),
 C034(H034), C02C(H02F), C62(H62), C63(H63), C65(H65), C026(H026), C91(H91),
 C03J(H03J), C032(H032), C02O(H02O), C88(H88), C02B(H02D), C039(H039),
 C03E(H03E), C04T(H04T), C058(H058), C02X(H02X), C028(H028), C046(H046),
 C04C(H04C), C02V(H02V), C02Y(H02Y), C83(H83), C02W(H02W), C031(H031), C84(H84),
  C05Q(H05Q), C05L(H05L), C04B(H04B), C02T(H02T), C040(H040), C04A(H04A),
 C03W(H03W), C02H(H02H), C04X(H04X), C05M(H05M), C04V(H04V), C04F(H04F),
 C030(H030), C04E(H04E), C05I(H05I), C03Y(H03Y), C04I(H04I), C049(H049),
 C03X(H03X), C04J(H04J), C041(H041), C02P(H02P), C02J(H02J), C03R(H03R)
6.c Fitted hexagon refined as free rotating group:
 C73(C72,C02A,C76,C75,C74), C77(C80,C02E,C02M,C79,C78), C69(C03O,C03N,C012,C67,
 C68), C85(C033,C037,C86,C034,C02C), C014(C62,C63,C64,C65,C026), C90(C91,C03J,
 C03K,C032,C02O), C88(C02B,C89,C039,C03E,C024), C81(C04T,C058,C047,C02X,C028),
 C82(C046,C04C,C03C,C02V,C02Y), C83(C02W,C02R,C031,C84,C029), C02D(C05Q,C05L,
 C03U,C04B,C02T), C02G(C040,C04A,C036,C03W,C02H), C02K(C02L,C03M,C038,C027,
 C025), C02Z(C04X,C05M,C05B,C04V,C04F), C030(C03A,C04E,C05I,C04N,C03Y),
 C03D(C03T,C052,C055,C04L,C042), C03H(C04I,C049,C051,C03X,C04J), C03L(C041,C02P,
 C87,C02J,C03R), C04M(C03S,C048,C03Z,C05F,C03P), C04Y(C050,C059,C93,C05S,C04R),
 C05G(C95,C92,C96,C94,C05H), C05J(C04G,C04W,C05O,C056,C05P)
6.d Idealised Me refined as rotating group:
 N22(H22A,H22B,H22C), N20(H20A,H20B,H20C), N21(H21A,H21B,H21C), N019(H01A,H01B,
 H01C)
;
_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
S4 S 1.15517(7) 0.66814(5) 0.19097(7) 0.0507(3) Uani 1 1 d . . . . .
S2 S 0.80550(8) 0.35794(6) 0.63986(7) 0.0539(3) Uani 1 1 d . . . . .
S3 S 0.44833(7) 0.72131(6) 0.31508(8) 0.0548(3) Uani 1 1 d . . . . .
S1 S 0.66649(9) 0.34153(7) -0.07694(7) 0.0622(4) Uani 1 1 d . . . . .
O005 O 1.2157(2) 0.64662(18) 0.2437(2) 0.0594(9) Uani 1 1 d . . . . .
O006 O 1.1730(2) 0.6624(2) 0.1106(2) 0.0649(10) Uani 1 1 d . . . . .
O007 O 0.5881(2) 0.3532(2) -0.1054(2) 0.0719(12) Uani 1 1 d . . . . .
O008 O 0.8789(3) 0.3689(3) 0.6807(3) 0.0875(16) Uani 1 1 d . . . . .
O009 O 1.1365(3) 0.72221(18) 0.2106(3) 0.0698(11) Uani 1 1 d . . . . .
C73 C 0.7992(2) 0.45268(12) 0.41719(14) 0.0469(10) Uani 1 1 d G . . . .
C72 C 0.8199(2) 0.47776(10) 0.48673(17) 0.0605(13) Uani 1 1 d G . . . .
H72 H 0.831403 0.513900 0.487568 0.073 Uiso 1 1 calc R U . . .
C02A C 0.8234(2) 0.44881(13) 0.55501(14) 0.0621(14) Uani 1 1 d G . . . .
H02A H 0.837288 0.465590 0.601535 0.075 Uiso 1 1 calc R U . . .
C76 C 0.8063(2) 0.39480(13) 0.55376(13) 0.0463(10) Uani 1 1 d G . . . .
C75 C 0.7856(2) 0.36972(10) 0.48422(17) 0.0577(13) Uani 1 1 d G . . . .
H75 H 0.774073 0.333579 0.483384 0.069 Uiso 1 1 calc R U . . .
C74 C 0.7820(2) 0.39866(12) 0.41594(13) 0.0584(13) Uani 1 1 d G . . . .
H74 H 0.768189 0.381887 0.369416 0.070 Uiso 1 1 calc R U . . .
O00B O 0.4177(2) 0.7101(2) 0.3879(2) 0.0784(14) Uani 1 1 d . . . . .
C77 C 0.64656(16) 0.60395(12) 0.2890(2) 0.0470(10) Uani 1 1 d G . . . .
C80 C 0.65456(16) 0.65638(13) 0.2655(2) 0.0647(15) Uani 1 1 d G . . . .
H80 H 0.700429 0.667378 0.244075 0.078 Uiso 1 1 calc R U . . .
C02E C 0.5940(2) 0.69237(11) 0.2739(2) 0.0650(15) Uani 1 1 d G . . . .
H02E H 0.599366 0.727447 0.258082 0.078 Uiso 1 1 calc R U . . .
C02M C 0.52545(17) 0.67593(13) 0.3058(2) 0.0516(11) Uani 1 1 d G . . . .
C79 C 0.51745(16) 0.62350(14) 0.3294(2) 0.0658(15) Uani 1 1 d G . . . .
H79 H 0.471577 0.612495 0.350784 0.079 Uiso 1 1 calc R U . . .
C78 C 0.57800(19) 0.58751(11) 0.3210(2) 0.0575(13) Uani 1 1 d G . . . .
H78 H 0.572641 0.552426 0.336778 0.069 Uiso 1 1 calc R U . . .
N22 N 1.1273(3) 0.8275(2) 0.1701(2) 0.0525(10) Uani 1 1 d . . . . .
H22A H 1.172619 0.835537 0.150313 0.063 Uiso 1 1 calc R U . . .
H22B H 1.124595 0.792502 0.177320 0.063 Uiso 1 1 calc R U . . .
H22C H 1.123922 0.844084 0.214982 0.063 Uiso 1 1 calc R U . . .
F2 F 0.3034(3) 0.7994(2) 0.7184(2) 0.0888(12) Uani 1 1 d . . . . .
N20 N 0.2552(3) 0.70066(18) 0.3861(2) 0.0501(9) Uani 1 1 d . . . . .
H20A H 0.237612 0.683454 0.343765 0.060 Uiso 1 1 calc R U . . .
H20B H 0.307205 0.702179 0.387539 0.060 Uiso 1 1 calc R U . . .
H20C H 0.235735 0.733490 0.385464 0.060 Uiso 1 1 calc R U . . .
O00G O 0.3915(3) 0.7122(3) 0.2526(3) 0.0859(16) Uani 1 1 d . . . . .
O00H O 0.7423(3) 0.3777(3) 0.6815(3) 0.102(2) Uani 1 1 d . . . . .
O00I O 0.7210(3) 0.3565(2) -0.1337(2) 0.0785(13) Uani 1 1 d . . . . .
F3 F -0.0936(3) 0.6283(3) 0.4261(4) 0.124(2) Uani 1 1 d . . . . .
C69 C 1.06943(15) 0.63093(14) 0.2035(2) 0.0499(11) Uani 1 1 d G . . . .
C03O C 0.99721(19) 0.65334(13) 0.1818(3) 0.0677(16) Uani 1 1 d G . . . .
H03O H 0.994761 0.686315 0.157557 0.081 Uiso 1 1 calc R U . . .
C03N C 0.92866(14) 0.62647(15) 0.1964(3) 0.0675(16) Uani 1 1 d G . . . .
H03N H 0.880339 0.641465 0.181893 0.081 Uiso 1 1 calc R U . . .
C012 C 0.93232(15) 0.57719(13) 0.2326(2) 0.0483(11) Uani 1 1 d G . . . .
C67 C 1.00453(19) 0.55478(13) 0.2543(3) 0.079(2) Uani 1 1 d G . . . .
H67 H 1.006980 0.521808 0.278550 0.094 Uiso 1 1 calc R U . . .
C68 C 1.07309(15) 0.58165(16) 0.2397(3) 0.076(2) Uani 1 1 d G . . . .
H68 H 1.121403 0.566657 0.254214 0.091 Uiso 1 1 calc R U . . .
F17 F 0.7853(2) 0.7359(2) 0.1857(3) 0.1010(15) Uani 1 1 d . . . . .
F12 F 0.9928(3) 0.8076(3) 0.3910(3) 0.1133(16) Uani 1 1 d . . . . .
N21 N 0.6643(3) 0.1844(2) -0.1035(3) 0.0550(10) Uani 1 1 d . . . . .
H21A H 0.648703 0.185378 -0.153234 0.066 Uiso 1 1 calc R U . . .
H21B H 0.714285 0.174454 -0.098557 0.066 Uiso 1 1 calc R U . . .
H21C H 0.659253 0.216570 -0.082962 0.066 Uiso 1 1 calc R U . . .
O00Q O 0.8010(6) 0.3043(2) 0.6170(3) 0.131(3) Uani 1 1 d . . . . .
O00R O 0.6782(4) 0.2875(2) -0.0499(3) 0.0939(16) Uani 1 1 d . . . . .
F11 F 1.0359(4) 0.8013(3) 0.5420(3) 0.1173(17) Uani 1 1 d . . . . .
O00T O 0.4838(3) 0.7730(2) 0.3138(5) 0.101(2) Uani 1 1 d . . . . .
F24 F 0.6443(6) -0.0433(3) -0.2328(5) 0.160(3) Uani 1 1 d . . . . .
C85 C 0.14246(17) 0.65931(16) 0.4437(2) 0.0574(13) Uani 1 1 d G . . . .
C033 C 0.0910(2) 0.69570(16) 0.4081(3) 0.0754(17) Uani 1 1 d G . . . .
H033 H 0.110025 0.727271 0.388463 0.091 Uiso 1 1 calc R U . . .
C037 C 0.0113(2) 0.6849(2) 0.4016(3) 0.088(2) Uani 1 1 d G . . . .
H037 H -0.023122 0.709240 0.377770 0.105 Uiso 1 1 calc R U . . .
C86 C -0.01709(18) 0.6377(2) 0.4309(3) 0.085(2) Uani 1 1 d G . . . .
C034 C 0.0343(3) 0.60131(17) 0.4666(3) 0.100(3) Uani 1 1 d G . . . .
H034 H 0.015344 0.569737 0.486201 0.120 Uiso 1 1 calc R U . . .
C02C C 0.1141(2) 0.61211(16) 0.4730(3) 0.0768(18) Uani 1 1 d G . . . .
H02F H 0.148491 0.587767 0.496895 0.092 Uiso 1 1 calc R U . . .
C00W C 0.7891(3) 0.48623(19) 0.3420(3) 0.0436(10) Uani 1 1 d . . . . .
F13 F 0.9332(4) 0.8985(3) 0.3320(3) 0.1200(18) Uani 1 1 d . . . . .
F31 F 0.4243(4) 0.9443(3) 0.6136(3) 0.126(2) Uani 1 1 d . . . . .
F18 F 1.1503(4) 0.8033(3) -0.1865(3) 0.136(2) Uani 1 1 d . . . . .
C014 C 0.7261(2) 0.44726(12) 0.12977(15) 0.0496(11) Uani 1 1 d G . . . .
C62 C 0.7103(2) 0.39365(13) 0.14055(14) 0.0603(13) Uani 1 1 d G . . . .
H62 H 0.712903 0.379372 0.190019 0.072 Uiso 1 1 calc R U . . .
C63 C 0.6908(2) 0.36137(11) 0.07739(18) 0.0583(12) Uani 1 1 d G . . . .
H63 H 0.680206 0.325504 0.084596 0.070 Uiso 1 1 calc R U . . .
C64 C 0.6869(2) 0.38271(14) 0.00345(15) 0.0562(12) Uani 1 1 d G . . . .
C65 C 0.7027(3) 0.43632(14) -0.00733(14) 0.0736(17) Uani 1 1 d G . . . .
H65 H 0.700135 0.450600 -0.056800 0.088 Uiso 1 1 calc R U . . .
C026 C 0.7223(3) 0.46860(11) 0.05583(19) 0.0676(16) Uani 1 1 d G . . . .
H026 H 0.732833 0.504470 0.048622 0.081 Uiso 1 1 calc R U . . .
F16 F 1.0194(5) 1.06266(19) 0.1797(3) 0.132(2) Uani 1 1 d . . . . .
C016 C 1.0605(3) 0.8449(2) 0.1150(3) 0.0521(11) Uani 1 1 d . . . . .
F1 F 0.3847(5) 0.4739(2) 0.4860(4) 0.143(2) Uani 1 1 d . . . . .
N019 N 0.4104(3) 0.8667(2) 0.2688(3) 0.0591(11) Uani 1 1 d . . . . .
H01A H 0.410300 0.864264 0.217668 0.071 Uiso 1 1 calc R U . . .
H01B H 0.361458 0.870345 0.282786 0.071 Uiso 1 1 calc R U . . .
H01C H 0.431253 0.837379 0.290012 0.071 Uiso 1 1 calc R U . . .
C90 C 0.98865(18) 0.81139(16) 0.13254(19) 0.0559(12) Uani 1 1 d G . . . .
C91 C 0.9376(2) 0.79253(19) 0.07362(15) 0.0648(14) Uani 1 1 d G . . . .
H91 H 0.949382 0.796992 0.022438 0.078 Uiso 1 1 calc R U . . .
C03J C 0.8688(2) 0.7670(2) 0.0912(2) 0.0735(17) Uani 1 1 d G . . . .
H03J H 0.834607 0.754396 0.051765 0.088 Uiso 1 1 calc R U . . .
C03K C 0.85112(19) 0.7603(2) 0.1677(2) 0.0739(18) Uani 1 1 d G . . . .
C032 C 0.9022(2) 0.7792(2) 0.22660(17) 0.0729(17) Uani 1 1 d G . . . .
H032 H 0.890384 0.774746 0.277775 0.087 Uiso 1 1 calc R U . . .
C02O C 0.9710(2) 0.80473(18) 0.20903(17) 0.0618(14) Uani 1 1 d G . . . .
H02O H 1.005159 0.817342 0.248449 0.074 Uiso 1 1 calc R U . . .
F7 F -0.4927(3) 0.7676(3) 0.5240(4) 0.132(2) Uani 1 1 d . U . . .
C01D C 0.7506(3) 0.4832(2) 0.1987(3) 0.0470(10) Uani 1 1 d . . . . .
F40 F 0.9496(5) 0.5226(4) 0.0500(4) 0.167(3) Uani 1 1 d D U . . .
C88 C 0.9635(3) 0.9767(2) 0.1613(3) 0.099(3) Uani 1 1 d G . . . .
H88 H 0.913988 0.989472 0.170840 0.119 Uiso 1 1 calc R U . . .
C02B C 0.9738(2) 0.92317(18) 0.1447(3) 0.0786(18) Uani 1 1 d G . . . .
H02D H 0.931205 0.900148 0.143142 0.094 Uiso 1 1 calc R U . . .
C89 C 1.0478(2) 0.90405(13) 0.1304(3) 0.0599(13) Uani 1 1 d G . . . .
C039 C 1.1114(2) 0.93846(19) 0.1327(4) 0.100(3) Uani 1 1 d G . . . .
H039 H 1.160923 0.925672 0.123127 0.120 Uiso 1 1 calc R U . . .
C03E C 1.1011(3) 0.99198(18) 0.1493(5) 0.130(4) Uani 1 1 d G . . . .
H03E H 1.143708 1.014996 0.150825 0.156 Uiso 1 1 calc R U . . .
C024 C 1.0271(4) 1.01109(14) 0.1636(4) 0.105(3) Uani 1 1 d G . . . .
C60 C 0.7628(3) 0.45157(19) 0.2735(3) 0.0451(10) Uani 1 1 d . . . . .
H60A H 0.714196 0.434017 0.284358 0.054 Uiso 1 1 calc R U . . .
H60B H 0.801856 0.424271 0.266778 0.054 Uiso 1 1 calc R U . . .
C81 C 0.54464(19) 0.9008(2) 0.2847(3) 0.0710(17) Uani 1 1 d G . . . .
C04T C 0.6016(3) 0.9230(3) 0.3352(4) 0.125(4) Uani 1 1 d G . . . .
H04T H 0.586941 0.943722 0.376364 0.150 Uiso 1 1 calc R U . . .
C058 C 0.6804(2) 0.9144(4) 0.3242(4) 0.138(5) Uani 1 1 d G . . . .
H058 H 0.718455 0.929354 0.357953 0.166 Uiso 1 1 calc R U . . .
C047 C 0.70223(19) 0.8835(4) 0.2627(4) 0.125(4) Uani 1 1 d G . . . .
C02X C 0.6453(3) 0.8613(3) 0.2122(3) 0.105(3) Uani 1 1 d G . . . .
H02X H 0.659924 0.840579 0.171063 0.125 Uiso 1 1 calc R U . . .
C028 C 0.5665(2) 0.8699(3) 0.2232(3) 0.090(2) Uani 1 1 d G . . . .
H028 H 0.528409 0.854945 0.189474 0.108 Uiso 1 1 calc R U . . .
F23 F 0.7189(4) 0.1284(4) 0.2515(3) 0.159(3) Uani 1 1 d . . . . .
C01M C 0.8554(3) 0.5490(2) 0.2520(3) 0.0477(10) Uani 1 1 d . . . . .
C82 C 0.4438(3) 0.92247(18) 0.38186(19) 0.0612(13) Uani 1 1 d G . . . .
C046 C 0.4332(4) 0.97343(16) 0.4104(3) 0.094(2) Uani 1 1 d G . . . .
H046 H 0.431727 1.002401 0.377071 0.113 Uiso 1 1 calc R U . . .
C04C C 0.4246(4) 0.98108(17) 0.4887(3) 0.117(4) Uani 1 1 d G . . . .
H04C H 0.417481 1.015171 0.507776 0.141 Uiso 1 1 calc R U . . .
C03C C 0.4268(4) 0.9378(2) 0.5385(2) 0.097(3) Uani 1 1 d G . . . .
C02V C 0.4375(4) 0.88682(19) 0.5100(2) 0.089(2) Uani 1 1 d G . . . .
H02V H 0.438888 0.857841 0.543282 0.107 Uiso 1 1 calc R U . . .
C02Y C 0.4460(3) 0.87916(15) 0.4317(2) 0.083(2) Uani 1 1 d G . . . .
H02Y H 0.453134 0.845070 0.412576 0.100 Uiso 1 1 calc R U . . .
C61 C 0.8288(3) 0.5119(2) 0.1835(3) 0.0477(10) Uani 1 1 d . . . . .
H61A H 0.822051 0.532796 0.136684 0.057 Uiso 1 1 calc R U . . .
H61B H 0.869156 0.485603 0.176105 0.057 Uiso 1 1 calc R U . . .
C01S C 0.7113(3) 0.5626(2) 0.2788(3) 0.0469(10) Uani 1 1 d . . . . .
C83 C 0.18954(16) 0.72153(17) 0.5763(2) 0.0644(14) Uani 1 1 d G . . . .
H83 H 0.138443 0.709751 0.566297 0.077 Uiso 1 1 calc R U . . .
C02W C 0.2083(2) 0.75241(18) 0.6412(2) 0.0723(17) Uani 1 1 d G . . . .
H02W H 0.169772 0.761299 0.674488 0.087 Uiso 1 1 calc R U . . .
C02R C 0.2847(2) 0.77001(17) 0.65616(18) 0.0660(15) Uani 1 1 d G . . . .
C031 C 0.34229(17) 0.75672(19) 0.6063(2) 0.0681(16) Uani 1 1 d G . . . .
H031 H 0.393384 0.768496 0.616390 0.082 Uiso 1 1 calc R U . . .
C84 C 0.32352(18) 0.72584(18) 0.54153(19) 0.0647(15) Uani 1 1 d G . . . .
H84 H 0.362057 0.716947 0.508199 0.078 Uiso 1 1 calc R U . . .
C029 C 0.2471(2) 0.70824(16) 0.52652(17) 0.0554(12) Uani 1 1 d G . . . .
C01U C 0.2295(3) 0.6714(2) 0.4569(3) 0.0532(11) Uani 1 1 d . . . . .
C66 C 0.6874(3) 0.5257(2) 0.2106(3) 0.0501(11) Uani 1 1 d . . . . .
H66A H 0.679296 0.546746 0.164008 0.060 Uiso 1 1 calc R U . . .
H66B H 0.638308 0.508357 0.220370 0.060 Uiso 1 1 calc R U . . .
C70 C 0.7894(3) 0.5889(2) 0.2613(3) 0.0493(11) Uani 1 1 d . . . . .
H70A H 0.781994 0.609571 0.214309 0.059 Uiso 1 1 calc R U . . .
H70B H 0.804711 0.613209 0.302855 0.059 Uiso 1 1 calc R U . . .
C71 C 0.7261(3) 0.5285(2) 0.3525(3) 0.0466(10) Uani 1 1 d . . . . .
H71A H 0.742441 0.551452 0.395357 0.056 Uiso 1 1 calc R U . . .
H71B H 0.677713 0.511246 0.364832 0.056 Uiso 1 1 calc R U . . .
F15 F 0.9509(6) 0.9758(3) 0.5777(4) 0.163(3) Uani 1 1 d . . . . .
C02D C 0.6206(3) 0.09413(18) -0.1089(3) 0.0724(17) Uani 1 1 d G . . . .
C05Q C 0.5585(3) 0.0761(2) -0.1572(4) 0.106(3) Uani 1 1 d G . . . .
H05Q H 0.511519 0.094803 -0.160453 0.127 Uiso 1 1 calc R U . . .
C05L C 0.5667(4) 0.0303(3) -0.2006(4) 0.123(3) Uani 1 1 d G . . . .
H05L H 0.525144 0.018216 -0.232881 0.148 Uiso 1 1 calc R U . . .
C03U C 0.6369(5) 0.0024(2) -0.1957(4) 0.104(3) Uani 1 1 d G . . . .
C04B C 0.6990(4) 0.0203(2) -0.1474(4) 0.124(4) Uani 1 1 d G . . . .
H04B H 0.745957 0.001674 -0.144116 0.148 Uiso 1 1 calc R U . . .
C02T C 0.6908(3) 0.0662(2) -0.1040(4) 0.093(2) Uani 1 1 d G . . . .
H02T H 0.732333 0.078261 -0.071687 0.112 Uiso 1 1 calc R U . . .
C02F C 0.8665(3) 0.5145(2) 0.3246(3) 0.0485(11) Uani 1 1 d . . . . .
H02B H 0.883580 0.536644 0.368072 0.058 Uiso 1 1 calc R U . . .
H02C H 0.906710 0.488137 0.317261 0.058 Uiso 1 1 calc R U . . .
C02G C 0.6471(3) 0.1403(2) 0.0225(2) 0.0712(17) Uani 1 1 d G . . . .
C040 C 0.6723(4) 0.1854(2) 0.0629(3) 0.094(2) Uani 1 1 d G . . . .
H040 H 0.672830 0.218128 0.038130 0.113 Uiso 1 1 calc R U . . .
C04A C 0.6967(4) 0.1815(3) 0.1405(3) 0.114(3) Uani 1 1 d G . . . .
H04A H 0.713583 0.211718 0.167545 0.137 Uiso 1 1 calc R U . . .
C036 C 0.6959(4) 0.1326(3) 0.1776(2) 0.116(4) Uani 1 1 d G . . . .
C03W C 0.6707(4) 0.0875(3) 0.1371(3) 0.132(4) Uani 1 1 d G . . . .
H03W H 0.670127 0.054720 0.161914 0.159 Uiso 1 1 calc R U . . .
C02H C 0.6463(4) 0.0913(2) 0.0596(3) 0.108(3) Uani 1 1 d G . . . .
H02H H 0.629371 0.061129 0.032500 0.129 Uiso 1 1 calc R U . . .
C02I C 0.4583(3) 0.9147(3) 0.2959(3) 0.0618(14) Uani 1 1 d . . . . .
C02K C 0.9839(3) 0.8490(2) 0.4366(3) 0.087(2) Uani 1 1 d G . . . .
C02L C 0.9522(3) 0.8960(2) 0.4065(2) 0.090(2) Uani 1 1 d G . . . .
C03M C 0.9418(4) 0.9393(2) 0.4546(3) 0.105(3) Uani 1 1 d G . . . .
C038 C 0.9630(4) 0.93550(19) 0.5329(3) 0.100(3) Uani 1 1 d DG . . . .
C027 C 0.9947(3) 0.8885(2) 0.5630(2) 0.084(2) Uani 1 1 d DG . . . .
C025 C 1.0051(3) 0.84524(19) 0.5149(3) 0.083(2) Uani 1 1 d DG . . . .
C02N C 1.0165(6) 0.8849(4) 0.6419(5) 0.101(3) Uani 1 1 d D . . . .
F6 F -0.4874(7) 0.6644(5) 0.5329(6) 0.192(4) Uani 1 1 d . U . . .
C02S C 0.6150(3) 0.1453(3) -0.0624(3) 0.0632(14) Uani 1 1 d . . . . .
F33 F 0.7761(3) 0.8766(5) 0.2491(6) 0.200(5) Uani 1 1 d . . . . .
C02Z C 0.4286(3) 0.9611(2) 0.2458(3) 0.0673(15) Uani 1 1 d G . . . .
C04X C 0.4796(3) 0.9907(3) 0.2034(4) 0.123(4) Uani 1 1 d G . . . .
H04X H 0.532958 0.983362 0.207335 0.147 Uiso 1 1 calc R U . . .
C05M C 0.4508(6) 1.0311(3) 0.1551(4) 0.154(6) Uani 1 1 d G . . . .
H05M H 0.484952 1.050878 0.126774 0.185 Uiso 1 1 calc R U . . .
C05B C 0.3711(6) 1.0420(3) 0.1493(4) 0.134(5) Uani 1 1 d G . . . .
C04V C 0.3201(4) 1.0125(3) 0.1917(4) 0.127(4) Uani 1 1 d G . . . .
H04V H 0.266721 1.019743 0.187780 0.153 Uiso 1 1 calc R U . . .
C04F C 0.3488(3) 0.9720(2) 0.2400(4) 0.091(2) Uani 1 1 d G . . . .
H04F H 0.314725 0.952224 0.268341 0.109 Uiso 1 1 calc R U . . .
C030 C 0.2904(3) 0.58990(18) 0.39960(18) 0.0725(17) Uani 1 1 d G . . . .
H030 H 0.274715 0.602728 0.350921 0.087 Uiso 1 1 calc R U . . .
C03A C 0.2777(3) 0.62007(14) 0.4647(2) 0.0592(13) Uani 1 1 d G . . . .
C04E C 0.3013(4) 0.60090(19) 0.53749(19) 0.087(2) Uani 1 1 d G . . . .
H04E H 0.292758 0.621082 0.581074 0.104 Uiso 1 1 calc R U . . .
C05I C 0.3375(5) 0.5516(2) 0.5451(2) 0.126(4) Uani 1 1 d G . . . .
H05I H 0.353189 0.538725 0.593791 0.151 Uiso 1 1 calc R U . . .
C04N C 0.3502(4) 0.52138(18) 0.4800(3) 0.100(3) Uani 1 1 d G . . . .
C03Y C 0.3267(4) 0.54056(18) 0.4072(2) 0.089(2) Uani 1 1 d G . . . .
H03Y H 0.335146 0.520369 0.363639 0.106 Uiso 1 1 calc R U . . .
F14 F 0.9074(6) 0.9827(3) 0.4264(4) 0.171(3) Uani 1 1 d . . . . .
N03B N 1.0301(7) 0.8831(5) 0.7069(5) 0.148(4) Uani 1 1 d D . . . .
C03D C -0.4312(3) 0.7450(4) 0.5017(4) 0.112(3) Uani 1 1 d G U . . .
C03T C -0.4269(4) 0.6899(4) 0.5080(4) 0.130(4) Uani 1 1 d G U . . .
C052 C -0.3600(6) 0.6633(4) 0.4877(5) 0.148(5) Uani 1 1 d G U . . .
C055 C -0.2973(4) 0.6917(5) 0.4610(4) 0.149(6) Uani 1 1 d DG U . . .
C04L C -0.3016(4) 0.7468(5) 0.4547(4) 0.174(7) Uani 1 1 d DG U . . .
C042 C -0.3685(5) 0.7734(4) 0.4750(5) 0.130(4) Uani 1 1 d DG U . . .
F9 F -0.3751(5) 0.8260(5) 0.4703(7) 0.190(4) Uani 1 1 d . U . . .
C03G C -0.2522(8) 0.6419(7) 0.7693(10) 0.151(5) Uani 1 1 d D U . . .
C03H C 0.5307(2) 0.1680(3) -0.0617(3) 0.080(2) Uani 1 1 d G . . . .
C04I C 0.5139(3) 0.2200(3) -0.0839(4) 0.113(4) Uani 1 1 d G . . . .
H04I H 0.552818 0.241322 -0.102867 0.136 Uiso 1 1 calc R U . . .
C049 C 0.4389(4) 0.2402(3) -0.0778(4) 0.161(7) Uani 1 1 d G . . . .
H049 H 0.427651 0.275026 -0.092683 0.194 Uiso 1 1 calc R U . . .
C051 C 0.3807(3) 0.2084(4) -0.0495(5) 0.176(8) Uani 1 1 d G . . . .
C03X C 0.3976(3) 0.1563(4) -0.0273(5) 0.159(7) Uani 1 1 d G . . . .
H03X H 0.358635 0.135015 -0.008308 0.191 Uiso 1 1 calc R U . . .
C04J C 0.4725(3) 0.1361(3) -0.0334(4) 0.125(4) Uani 1 1 d G . . . .
H04J H 0.483802 0.101311 -0.018492 0.150 Uiso 1 1 calc R U . . .
F25 F 0.3115(4) 0.2304(7) -0.0415(5) 0.269(8) Uani 1 1 d . . . . .
C03L C 1.1281(3) 0.8123(2) -0.11552(18) 0.097(3) Uani 1 1 d G . . . .
C041 C 1.0907(3) 0.8599(2) -0.1000(2) 0.092(3) Uani 1 1 d G . . . .
H041 H 1.079694 0.884234 -0.139416 0.111 Uiso 1 1 calc R U . . .
C02P C 1.0697(3) 0.87095(17) -0.0256(2) 0.0776(18) Uani 1 1 d G . . . .
H02P H 1.044656 0.902756 -0.015220 0.093 Uiso 1 1 calc R U . . .
C87 C 1.0861(3) 0.83451(17) 0.03330(16) 0.0578(13) Uani 1 1 d G . . . .
C02J C 1.1235(3) 0.78696(16) 0.0178(2) 0.0703(16) Uani 1 1 d G . . . .
H02J H 1.134442 0.762582 0.057198 0.084 Uiso 1 1 calc R U . . .
C03R C 1.1445(3) 0.77587(19) -0.0566(3) 0.091(2) Uani 1 1 d G . . . .
H03R H 1.169482 0.744059 -0.066998 0.109 Uiso 1 1 calc R U . . .
F5 F -0.2406(5) 0.6613(5) 0.4452(5) 0.202(5) Uani 1 1 d . U . . .
F41 F 0.8645(9) 0.6854(6) -0.0675(6) 0.237(6) Uani 1 1 d D U . . .
F42 F -0.3432(14) 0.5962(8) 0.6503(10) 0.343(13) Uani 1 1 d D U . . .
F20 F 1.1286(7) 0.6374(6) -0.0655(6) 0.245(7) Uani 1 1 d D U . . .
F10 F -0.3185(8) 0.7076(6) 0.8719(7) 0.224(5) Uani 1 1 d D U . . .
F4 F -0.3570(9) 0.6106(5) 0.4979(7) 0.251(7) Uani 1 1 d . U . . .
F35 F 0.9776(8) 1.2480(6) 0.2910(10) 0.253(6) Uani 1 1 d D U . . .
N04K N -0.1881(10) 0.6296(9) 0.7771(11) 0.210(7) Uani 1 1 d D U . . .
C04M C 1.0439(5) 0.5804(5) -0.0048(5) 0.175(7) Uani 1 1 d DG U . . .
C03S C 1.0591(6) 0.6267(5) -0.0448(5) 0.160(6) Uani 1 1 d DG U . . .
C048 C 0.9985(9) 0.6618(4) -0.0651(5) 0.176(7) Uani 1 1 d DG U . . .
C03Z C 0.9228(7) 0.6504(4) -0.0453(6) 0.161(6) Uani 1 1 d DG U . . .
C05F C 0.9075(5) 0.6041(5) -0.0053(5) 0.145(5) Uani 1 1 d DG U . . .
C03P C 0.9681(5) 0.5690(4) 0.0150(4) 0.140(5) Uani 1 1 d DG U . . .
C98 C 1.0995(9) 0.5472(8) 0.0160(10) 0.185(9) Uani 1 1 d D U . . .
F32 F 0.3431(9) 1.0789(4) 0.1019(5) 0.221(6) Uani 1 1 d . . . . .
F29 F 0.8198(10) -0.0310(5) -0.3028(10) 0.269(7) Uani 1 1 d D U . . .
F21 F 0.8359(7) 0.5927(6) 0.0120(6) 0.217(5) Uani 1 1 d D U . . .
F28 F 0.9164(9) -0.0614(6) -0.1791(9) 0.261(7) Uani 1 1 d D U . . .
C04Y C 0.7630(7) -0.1159(4) -0.3080(7) 0.173(6) Uani 1 1 d DG U . . .
C050 C 0.8164(8) -0.0800(3) -0.2742(8) 0.175(6) Uani 1 1 d DG U . . .
C059 C 0.8661(7) -0.0957(4) -0.2122(8) 0.183(7) Uani 1 1 d DG U . . .
C93 C 0.8624(7) -0.1473(5) -0.1839(8) 0.206(8) Uani 1 1 d DG U . . .
C05S C 0.8089(7) -0.1832(4) -0.2177(8) 0.179(6) Uani 1 1 d DG U . . .
C04R C 0.7592(6) -0.1675(4) -0.2797(7) 0.159(5) Uani 1 1 d DG U . . .
F37 F 0.8844(9) 1.1742(8) 0.2445(10) 0.291(8) Uani 1 1 d D U . . .
F26 F 0.8109(8) -0.2314(5) -0.1972(10) 0.252(6) Uani 1 1 d D U . . .
F27 F 0.9104(11) -0.1625(9) -0.1265(11) 0.314(9) Uani 1 1 d D U . . .
F38 F 0.9167(11) 1.0734(7) 0.2966(14) 0.328(10) Uani 1 1 d D U . . .
F30 F 0.7148(9) -0.1030(6) -0.3688(8) 0.241(6) Uani 1 1 d D U . . .
F22 F 1.0092(10) 0.7044(5) -0.1062(9) 0.264(7) Uani 1 1 d D U . . .
F39 F 1.0401(12) 1.0479(6) 0.3701(12) 0.286(7) Uani 1 1 d D U . . .
C05G C -0.3312(6) 0.6523(6) 0.7608(8) 0.172(6) Uani 1 1 d DG U . . .
C95 C -0.3796(9) 0.6282(6) 0.7039(8) 0.226(10) Uani 1 1 d DG U . . .
C92 C -0.4595(8) 0.6386(7) 0.6994(9) 0.304(14) Uani 1 1 d DG U . . .
C96 C -0.4910(6) 0.6732(8) 0.7518(10) 0.292(14) Uani 1 1 d DG U . . .
C94 C -0.4427(8) 0.6973(7) 0.8087(9) 0.282(12) Uani 1 1 d DG U . . .
C05H C -0.3628(7) 0.6868(6) 0.8132(8) 0.207(9) Uani 1 1 d DG U . . .
C05J C 1.0905(8) 1.1404(6) 0.3763(6) 0.242(9) Uani 1 1 d DG . . . .
C04G C 1.0708(8) 1.1921(5) 0.3548(6) 0.172(5) Uani 1 1 d DG U . . .
C04W C 1.0002(8) 1.2023(5) 0.3139(7) 0.187(6) Uani 1 1 d DG U . . .
C05O C 0.9492(7) 1.1608(6) 0.2945(7) 0.204(5) Uani 1 1 d DG U . . .
C056 C 0.9688(9) 1.1091(5) 0.3160(7) 0.225(7) Uani 1 1 d DG U . . .
C05P C 1.0394(11) 1.0988(5) 0.3569(7) 0.232(7) Uani 1 1 d DG U . . .
F44 F -0.4731(13) 0.7311(12) 0.8652(15) 0.432(18) Uani 1 1 d D U . . .
C05N C 0.7078(11) -0.2034(9) -0.3108(11) 0.196(8) Uani 1 1 d D U . . .
N05R N 0.6655(14) -0.2335(9) -0.3361(9) 0.243(10) Uani 1 1 d D U . . .
C97 C -0.2388(9) 0.7707(11) 0.4284(11) 0.250(11) Uani 1 1 d D U . . .
N23 N -0.1877(9) 0.7929(13) 0.4097(10) 0.327(17) Uani 1 1 d D U . . .
N24 N 1.1318(15) 0.5064(11) 0.0305(12) 0.319(17) Uani 1 1 d D U . . .
F43 F -0.5063(14) 0.6169(12) 0.6475(14) 0.46(2) Uani 1 1 d D U . . .
F45 F -0.5641(8) 0.6885(15) 0.7460(15) 0.49(2) Uani 1 1 d D U . . .
F46 F 1.1630(13) 1.1360(16) 0.4067(11) 0.57(3) Uani 1 1 d D . . . .
N26 N 1.1378(18) 1.2802(15) 0.3944(18) 0.36(2) Uani 1 1 d D U . . .
C100 C 1.1096(15) 1.2369(13) 0.3833(17) 0.281(17) Uani 1 1 d D 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
S4 O005 1.447(4) . ?
S4 O006 1.453(4) . ?
S4 O009 1.443(5) . ?
S4 C69 1.764(3) . ?
S2 O008 1.432(5) . ?
S2 C76 1.760(2) . ?
S2 O00H 1.425(5) . ?
S2 O00Q 1.406(6) . ?
S3 O00B 1.425(4) . ?
S3 C02M 1.759(3) . ?
S3 O00G 1.433(5) . ?
S3 O00T 1.435(6) . ?
S1 O007 1.433(5) . ?
S1 O00I 1.446(5) . ?
S1 O00R 1.447(6) . ?
S1 C64 1.757(3) . ?
C73 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C00W 1.555(5) . ?
C72 H72 0.9300 . ?
C72 C02A 1.3900 . ?
C02A H02A 0.9300 . ?
C02A C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C74 H74 0.9300 . ?
C77 C80 1.3900 . ?
C77 C78 1.3900 . ?
C77 C01S 1.538(5) . ?
C80 H80 0.9300 . ?
C80 C02E 1.3900 . ?
C02E H02E 0.9300 . ?
C02E C02M 1.3900 . ?
C02M C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C78 1.3900 . ?
C78 H78 0.9300 . ?
N22 H22A 0.8900 . ?
N22 H22B 0.8900 . ?
N22 H22C 0.8900 . ?
N22 C016 1.511(7) . ?
F2 C02R 1.334(4) . ?
N20 H20A 0.8900 . ?
N20 H20B 0.8900 . ?
N20 H20C 0.8900 . ?
N20 C01U 1.520(6) . ?
F3 C86 1.328(5) . ?
C69 C03O 1.3900 . ?
C69 C68 1.3900 . ?
C03O H03O 0.9300 . ?
C03O C03N 1.3900 . ?
C03N H03N 0.9300 . ?
C03N C012 1.3900 . ?
C012 C67 1.3900 . ?
C012 C01M 1.549(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
F17 C03K 1.336(5) . ?
F12 C02K 1.324(7) . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
N21 C02S 1.504(8) . ?
F11 C025 1.302(7) . ?
F24 C03U 1.326(8) . ?
C85 C033 1.3900 . ?
C85 C02C 1.3900 . ?
C85 C01U 1.525(6) . ?
C033 H033 0.9300 . ?
C033 C037 1.3900 . ?
C037 H037 0.9300 . ?
C037 C86 1.3900 . ?
C86 C034 1.3900 . ?
C034 H034 0.9300 . ?
C034 C02C 1.3900 . ?
C02C H02F 0.9300 . ?
C00W C60 1.522(7) . ?
C00W C71 1.532(7) . ?
C00W C02F 1.549(7) . ?
F13 C02L 1.317(6) . ?
F31 C03C 1.319(5) . ?
F18 C03L 1.330(5) . ?
C014 C62 1.3900 . ?
C014 C026 1.3900 . ?
C014 C01D 1.539(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C026 1.3900 . ?
C026 H026 0.9300 . ?
F16 C024 1.336(6) . ?
C016 C90 1.537(6) . ?
C016 C89 1.529(6) . ?
C016 C87 1.532(6) . ?
F1 C04N 1.333(6) . ?
N019 H01A 0.8900 . ?
N019 H01B 0.8900 . ?
N019 H01C 0.8900 . ?
N019 C02I 1.519(8) . ?
C90 C91 1.3900 . ?
C90 C02O 1.3900 . ?
C91 H91 0.9300 . ?
C91 C03J 1.3900 . ?
C03J H03J 0.9300 . ?
C03J C03K 1.3900 . ?
C03K C032 1.3900 . ?
C032 H032 0.9300 . ?
C032 C02O 1.3900 . ?
C02O H02O 0.9300 . ?
F7 C03D 1.276(7) . ?
C01D C60 1.528(6) . ?
C01D C61 1.556(7) . ?
C01D C66 1.545(7) . ?
F40 C03P 1.362(12) . ?
C88 H88 0.9300 . ?
C88 C02B 1.3900 . ?
C88 C024 1.3900 . ?
C02B H02D 0.9300 . ?
C02B C89 1.3900 . ?
C89 C039 1.3900 . ?
C039 H039 0.9300 . ?
C039 C03E 1.3900 . ?
C03E H03E 0.9300 . ?
C03E C024 1.3900 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C81 C04T 1.3900 . ?
C81 C028 1.3900 . ?
C81 C02I 1.541(7) . ?
C04T H04T 0.9300 . ?
C04T C058 1.3900 . ?
C058 H058 0.9300 . ?
C058 C047 1.3900 . ?
C047 C02X 1.3900 . ?
C047 F33 1.311(6) . ?
C02X H02X 0.9300 . ?
C02X C028 1.3900 . ?
C028 H028 0.9300 . ?
F23 C036 1.325(6) . ?
C01M C61 1.558(7) . ?
C01M C70 1.527(7) . ?
C01M C02F 1.532(7) . ?
C82 C046 1.3900 . ?
C82 C02Y 1.3900 . ?
C82 C02I 1.540(6) . ?
C046 H046 0.9300 . ?
C046 C04C 1.3900 . ?
C04C H04C 0.9300 . ?
C04C C03C 1.3900 . ?
C03C C02V 1.3900 . ?
C02V H02V 0.9300 . ?
C02V C02Y 1.3900 . ?
C02Y H02Y 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C01S C66 1.541(7) . ?
C01S C70 1.536(7) . ?
C01S C71 1.550(7) . ?
C83 H83 0.9300 . ?
C83 C02W 1.3900 . ?
C83 C029 1.3900 . ?
C02W H02W 0.9300 . ?
C02W C02R 1.3900 . ?
C02R C031 1.3900 . ?
C031 H031 0.9300 . ?
C031 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C029 1.3900 . ?
C029 C01U 1.539(6) . ?
C01U C03A 1.534(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
F15 C038 1.303(8) . ?
C02D C05Q 1.3900 . ?
C02D C02T 1.3900 . ?
C02D C02S 1.526(8) . ?
C05Q H05Q 0.9300 . ?
C05Q C05L 1.3900 . ?
C05L H05L 0.9300 . ?
C05L C03U 1.3900 . ?
C03U C04B 1.3900 . ?
C04B H04B 0.9300 . ?
C04B C02T 1.3900 . ?
C02T H02T 0.9300 . ?
C02F H02B 0.9700 . ?
C02F H02C 0.9700 . ?
C02G C040 1.3900 . ?
C02G C02H 1.3900 . ?
C02G C02S 1.548(7) . ?
C040 H040 0.9300 . ?
C040 C04A 1.3900 . ?
C04A H04A 0.9300 . ?
C04A C036 1.3900 . ?
C036 C03W 1.3900 . ?
C03W H03W 0.9300 . ?
C03W C02H 1.3900 . ?
C02H H02H 0.9300 . ?
C02I C02Z 1.525(8) . ?
C02K C02L 1.3900 . ?
C02K C025 1.3900 . ?
C02L C03M 1.3900 . ?
C03M C038 1.3900 . ?
C03M F14 1.322(8) . ?
C038 C027 1.3900 . ?
C027 C025 1.3900 . ?
C027 C02N 1.402(9) . ?
C02N N03B 1.140(10) . ?
F6 C03T 1.314(12) . ?
C02S C03H 1.551(7) . ?
C02Z C04X 1.3900 . ?
C02Z C04F 1.3900 . ?
C04X H04X 0.9300 . ?
C04X C05M 1.3900 . ?
C05M H05M 0.9300 . ?
C05M C05B 1.3900 . ?
C05B C04V 1.3900 . ?
C05B F32 1.313(8) . ?
C04V H04V 0.9300 . ?
C04V C04F 1.3900 . ?
C04F H04F 0.9300 . ?
C030 H030 0.9300 . ?
C030 C03A 1.3900 . ?
C030 C03Y 1.3900 . ?
C03A C04E 1.3900 . ?
C04E H04E 0.9300 . ?
C04E C05I 1.3900 . ?
C05I H05I 0.9300 . ?
C05I C04N 1.3900 . ?
C04N C03Y 1.3900 . ?
C03Y H03Y 0.9300 . ?
C03D C03T 1.3900 . ?
C03D C042 1.3900 . ?
C03T C052 1.3900 . ?
C052 C055 1.3900 . ?
C052 F4 1.339(15) . ?
C055 C04L 1.3900 . ?
C055 F5 1.278(9) . ?
C04L C042 1.3900 . ?
C04L C97 1.335(15) . ?
C042 F9 1.331(14) . ?
C03G N04K 1.140(15) . ?
C03G C05G 1.376(14) . ?
C03H C04I 1.3900 . ?
C03H C04J 1.3900 . ?
C04I H04I 0.9300 . ?
C04I C049 1.3900 . ?
C049 H049 0.9300 . ?
C049 C051 1.3900 . ?
C051 C03X 1.3900 . ?
C051 F25 1.322(8) . ?
C03X H03X 0.9300 . ?
C03X C04J 1.3900 . ?
C04J H04J 0.9300 . ?
C03L C041 1.3900 . ?
C03L C03R 1.3900 . ?
C041 H041 0.9300 . ?
C041 C02P 1.3900 . ?
C02P H02P 0.9300 . ?
C02P C87 1.3900 . ?
C87 C02J 1.3900 . ?
C02J H02J 0.9300 . ?
C02J C03R 1.3900 . ?
C03R H03R 0.9300 . ?
F41 C03Z 1.368(15) . ?
F42 C95 1.40(2) . ?
F20 C03S 1.292(11) . ?
F10 C05H 1.341(17) . ?
F35 C04W 1.268(15) . ?
C04M C03S 1.3900 . ?
C04M C03P 1.3900 . ?
C04M C98 1.300(15) . ?
C03S C048 1.3900 . ?
C048 C03Z 1.3900 . ?
C048 F22 1.308(15) . ?
C03Z C05F 1.3900 . ?
C05F C03P 1.3900 . ?
C05F F21 1.311(12) . ?
C98 N24 1.19(2) . ?
F29 C050 1.333(13) . ?
F28 C059 1.326(13) . ?
C04Y C050 1.3900 . ?
C04Y C04R 1.3900 . ?
C04Y F30 1.343(14) . ?
C050 C059 1.3900 . ?
C059 C93 1.3900 . ?
C93 C05S 1.3900 . ?
C93 F27 1.313(16) . ?
C05S C04R 1.3900 . ?
C05S F26 1.264(13) . ?
C04R C05N 1.352(15) . ?
F37 C05O 1.407(17) . ?
F38 C056 1.29(2) . ?
F39 C05P 1.302(16) . ?
C05G C95 1.3900 . ?
C05G C05H 1.3900 . ?
C95 C92 1.3900 . ?
C92 C96 1.3900 . ?
C92 F43 1.292(19) . ?
C96 C94 1.3900 . ?
C96 F45 1.306(18) . ?
C94 C05H 1.3900 . ?
C94 F44 1.42(2) . ?
C05J C04G 1.3900 . ?
C05J C05P 1.3900 . ?
C05J F46 1.324(16) . ?
C04G C04W 1.3900 . ?
C04G C100 1.38(3) . ?
C04W C05O 1.3900 . ?
C05O C056 1.3900 . ?
C056 C05P 1.3900 . ?
C05N N05R 1.119(15) . ?
C97 N23 1.103(17) . ?
N26 C100 1.20(2) . ?

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
O005 S4 O006 112.8(2) . . ?
O005 S4 C69 107.1(2) . . ?
O006 S4 C69 106.8(2) . . ?
O009 S4 O005 111.3(3) . . ?
O009 S4 O006 112.5(3) . . ?
O009 S4 C69 105.9(2) . . ?
O008 S2 C76 105.6(2) . . ?
O00H S2 O008 110.6(4) . . ?
O00H S2 C76 106.9(3) . . ?
O00Q S2 O008 110.9(5) . . ?
O00Q S2 C76 105.5(2) . . ?
O00Q S2 O00H 116.5(5) . . ?
O00B S3 C02M 105.6(2) . . ?
O00B S3 O00G 111.9(3) . . ?
O00B S3 O00T 111.7(4) . . ?
O00G S3 C02M 107.9(3) . . ?
O00G S3 O00T 113.7(4) . . ?
O00T S3 C02M 105.4(2) . . ?
O007 S1 O00I 109.9(3) . . ?
O007 S1 O00R 114.4(4) . . ?
O007 S1 C64 107.0(2) . . ?
O00I S1 O00R 112.5(4) . . ?
O00I S1 C64 106.4(3) . . ?
O00R S1 C64 106.1(2) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C00W 119.6(3) . . ?
C74 C73 C00W 120.3(3) . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C02A 120.0 . . ?
C02A C72 H72 120.0 . . ?
C72 C02A H02A 120.0 . . ?
C76 C02A C72 120.0 . . ?
C76 C02A H02A 120.0 . . ?
C02A C76 S2 120.90(19) . . ?
C02A C76 C75 120.0 . . ?
C75 C76 S2 119.02(19) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C80 C77 C78 120.0 . . ?
C80 C77 C01S 121.5(3) . . ?
C78 C77 C01S 118.5(3) . . ?
C77 C80 H80 120.0 . . ?
C02E C80 C77 120.0 . . ?
C02E C80 H80 120.0 . . ?
C80 C02E H02E 120.0 . . ?
C80 C02E C02M 120.0 . . ?
C02M C02E H02E 120.0 . . ?
C02E C02M S3 119.92(19) . . ?
C02E C02M C79 120.0 . . ?
C79 C02M S3 120.08(19) . . ?
C02M C79 H79 120.0 . . ?
C78 C79 C02M 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
H22A N22 H22B 109.5 . . ?
H22A N22 H22C 109.5 . . ?
H22B N22 H22C 109.5 . . ?
C016 N22 H22A 109.5 . . ?
C016 N22 H22B 109.5 . . ?
C016 N22 H22C 109.5 . . ?
H20A N20 H20B 109.5 . . ?
H20A N20 H20C 109.5 . . ?
H20B N20 H20C 109.5 . . ?
C01U N20 H20A 109.5 . . ?
C01U N20 H20B 109.5 . . ?
C01U N20 H20C 109.5 . . ?
C03O C69 S4 119.0(2) . . ?
C03O C69 C68 120.0 . . ?
C68 C69 S4 120.9(2) . . ?
C69 C03O H03O 120.0 . . ?
C69 C03O C03N 120.0 . . ?
C03N C03O H03O 120.0 . . ?
C03O C03N H03N 120.0 . . ?
C03O C03N C012 120.0 . . ?
C012 C03N H03N 120.0 . . ?
C03N C012 C67 120.0 . . ?
C03N C012 C01M 119.4(3) . . ?
C67 C012 C01M 120.6(3) . . ?
C012 C67 H67 120.0 . . ?
C012 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C02S N21 H21A 109.5 . . ?
C02S N21 H21B 109.5 . . ?
C02S N21 H21C 109.5 . . ?
C033 C85 C02C 120.0 . . ?
C033 C85 C01U 121.5(3) . . ?
C02C C85 C01U 118.4(3) . . ?
C85 C033 H033 120.0 . . ?
C85 C033 C037 120.0 . . ?
C037 C033 H033 120.0 . . ?
C033 C037 H037 120.0 . . ?
C86 C037 C033 120.0 . . ?
C86 C037 H037 120.0 . . ?
F3 C86 C037 119.5(5) . . ?
F3 C86 C034 120.5(5) . . ?
C037 C86 C034 120.0 . . ?
C86 C034 H034 120.0 . . ?
C86 C034 C02C 120.0 . . ?
C02C C034 H034 120.0 . . ?
C85 C02C H02F 120.0 . . ?
C034 C02C C85 120.0 . . ?
C034 C02C H02F 120.0 . . ?
C60 C00W C73 111.0(4) . . ?
C60 C00W C71 108.2(4) . . ?
C60 C00W C02F 109.0(4) . . ?
C71 C00W C73 108.8(3) . . ?
C71 C00W C02F 108.6(4) . . ?
C02F C00W C73 111.0(4) . . ?
C62 C014 C026 120.0 . . ?
C62 C014 C01D 120.8(3) . . ?
C026 C014 C01D 119.2(3) . . ?
C014 C62 H62 120.0 . . ?
C63 C62 C014 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 S1 120.2(2) . . ?
C63 C64 C65 120.0 . . ?
C65 C64 S1 119.7(2) . . ?
C64 C65 H65 120.0 . . ?
C026 C65 C64 120.0 . . ?
C026 C65 H65 120.0 . . ?
C014 C026 H026 120.0 . . ?
C65 C026 C014 120.0 . . ?
C65 C026 H026 120.0 . . ?
N22 C016 C90 107.4(4) . . ?
N22 C016 C89 106.4(4) . . ?
N22 C016 C87 106.9(4) . . ?
C89 C016 C90 112.0(4) . . ?
C89 C016 C87 112.3(4) . . ?
C87 C016 C90 111.4(4) . . ?
H01A N019 H01B 109.5 . . ?
H01A N019 H01C 109.5 . . ?
H01B N019 H01C 109.5 . . ?
C02I N019 H01A 109.5 . . ?
C02I N019 H01B 109.5 . . ?
C02I N019 H01C 109.5 . . ?
C91 C90 C016 121.2(3) . . ?
C91 C90 C02O 120.0 . . ?
C02O C90 C016 118.5(3) . . ?
C90 C91 H91 120.0 . . ?
C03J C91 C90 120.0 . . ?
C03J C91 H91 120.0 . . ?
C91 C03J H03J 120.0 . . ?
C91 C03J C03K 120.0 . . ?
C03K C03J H03J 120.0 . . ?
F17 C03K C03J 120.9(3) . . ?
F17 C03K C032 119.1(3) . . ?
C03J C03K C032 120.0 . . ?
C03K C032 H032 120.0 . . ?
C02O C032 C03K 120.0 . . ?
C02O C032 H032 120.0 . . ?
C90 C02O H02O 120.0 . . ?
C032 C02O C90 120.0 . . ?
C032 C02O H02O 120.0 . . ?
C014 C01D C61 109.8(4) . . ?
C014 C01D C66 110.5(4) . . ?
C60 C01D C014 111.9(4) . . ?
C60 C01D C61 108.0(4) . . ?
C60 C01D C66 107.9(4) . . ?
C66 C01D C61 108.5(4) . . ?
C02B C88 H88 120.0 . . ?
C02B C88 C024 120.0 . . ?
C024 C88 H88 120.0 . . ?
C88 C02B H02D 120.0 . . ?
C88 C02B C89 120.0 . . ?
C89 C02B H02D 120.0 . . ?
C02B C89 C016 120.6(3) . . ?
C039 C89 C016 119.4(3) . . ?
C039 C89 C02B 120.0 . . ?
C89 C039 H039 120.0 . . ?
C89 C039 C03E 120.0 . . ?
C03E C039 H039 120.0 . . ?
C039 C03E H03E 120.0 . . ?
C024 C03E C039 120.0 . . ?
C024 C03E H03E 120.0 . . ?
F16 C024 C88 121.5(6) . . ?
F16 C024 C03E 118.5(6) . . ?
C03E C024 C88 120.0 . . ?
C00W C60 C01D 112.7(4) . . ?
C00W C60 H60A 109.0 . . ?
C00W C60 H60B 109.0 . . ?
C01D C60 H60A 109.0 . . ?
C01D C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C04T C81 C028 120.0 . . ?
C04T C81 C02I 118.1(3) . . ?
C028 C81 C02I 121.8(3) . . ?
C81 C04T H04T 120.0 . . ?
C058 C04T C81 120.0 . . ?
C058 C04T H04T 120.0 . . ?
C04T C058 H058 120.0 . . ?
C04T C058 C047 120.0 . . ?
C047 C058 H058 120.0 . . ?
C02X C047 C058 120.0 . . ?
F33 C047 C058 121.2(5) . . ?
F33 C047 C02X 118.7(5) . . ?
C047 C02X H02X 120.0 . . ?
C028 C02X C047 120.0 . . ?
C028 C02X H02X 120.0 . . ?
C81 C028 H028 120.0 . . ?
C02X C028 C81 120.0 . . ?
C02X C028 H028 120.0 . . ?
C012 C01M C61 108.8(4) . . ?
C70 C01M C012 111.4(4) . . ?
C70 C01M C61 106.8(4) . . ?
C70 C01M C02F 109.9(4) . . ?
C02F C01M C012 111.9(4) . . ?
C02F C01M C61 107.8(4) . . ?
C046 C82 C02Y 120.0 . . ?
C046 C82 C02I 119.7(4) . . ?
C02Y C82 C02I 120.2(4) . . ?
C82 C046 H046 120.0 . . ?
C04C C046 C82 120.0 . . ?
C04C C046 H046 120.0 . . ?
C046 C04C H04C 120.0 . . ?
C046 C04C C03C 120.0 . . ?
C03C C04C H04C 120.0 . . ?
F31 C03C C04C 121.1(5) . . ?
F31 C03C C02V 118.7(5) . . ?
C02V C03C C04C 120.0 . . ?
C03C C02V H02V 120.0 . . ?
C03C C02V C02Y 120.0 . . ?
C02Y C02V H02V 120.0 . . ?
C82 C02Y H02Y 120.0 . . ?
C02V C02Y C82 120.0 . . ?
C02V C02Y H02Y 120.0 . . ?
C01D C61 C01M 111.4(4) . . ?
C01D C61 H61A 109.4 . . ?
C01D C61 H61B 109.4 . . ?
C01M C61 H61A 109.4 . . ?
C01M C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C77 C01S C66 109.5(4) . . ?
C77 C01S C71 111.2(4) . . ?
C66 C01S C71 108.9(4) . . ?
C70 C01S C77 111.9(4) . . ?
C70 C01S C66 107.6(4) . . ?
C70 C01S C71 107.4(4) . . ?
C02W C83 H83 120.0 . . ?
C02W C83 C029 120.0 . . ?
C029 C83 H83 120.0 . . ?
C83 C02W H02W 120.0 . . ?
C02R C02W C83 120.0 . . ?
C02R C02W H02W 120.0 . . ?
F2 C02R C02W 120.4(3) . . ?
F2 C02R C031 119.6(3) . . ?
C02W C02R C031 120.0 . . ?
C02R C031 H031 120.0 . . ?
C84 C031 C02R 120.0 . . ?
C84 C031 H031 120.0 . . ?
C031 C84 H84 120.0 . . ?
C031 C84 C029 120.0 . . ?
C029 C84 H84 120.0 . . ?
C83 C029 C01U 121.4(3) . . ?
C84 C029 C83 120.0 . . ?
C84 C029 C01U 118.5(3) . . ?
N20 C01U C85 107.5(4) . . ?
N20 C01U C029 107.0(4) . . ?
N20 C01U C03A 107.5(4) . . ?
C85 C01U C029 112.5(4) . . ?
C85 C01U C03A 111.2(4) . . ?
C03A C01U C029 110.9(4) . . ?
C01D C66 H66A 109.4 . . ?
C01D C66 H66B 109.4 . . ?
C01S C66 C01D 111.3(4) . . ?
C01S C66 H66A 109.4 . . ?
C01S C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C01M C70 C01S 113.3(4) . . ?
C01M C70 H70A 108.9 . . ?
C01M C70 H70B 108.9 . . ?
C01S C70 H70A 108.9 . . ?
C01S C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C00W C71 C01S 111.6(4) . . ?
C00W C71 H71A 109.3 . . ?
C00W C71 H71B 109.3 . . ?
C01S C71 H71A 109.3 . . ?
C01S C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C05Q C02D C02T 120.0 . . ?
C05Q C02D C02S 121.6(4) . . ?
C02T C02D C02S 118.3(4) . . ?
C02D C05Q H05Q 120.0 . . ?
C02D C05Q C05L 120.0 . . ?
C05L C05Q H05Q 120.0 . . ?
C05Q C05L H05L 120.0 . . ?
C03U C05L C05Q 120.0 . . ?
C03U C05L H05L 120.0 . . ?
F24 C03U C05L 120.9(7) . . ?
F24 C03U C04B 119.0(7) . . ?
C05L C03U C04B 120.0 . . ?
C03U C04B H04B 120.0 . . ?
C03U C04B C02T 120.0 . . ?
C02T C04B H04B 120.0 . . ?
C02D C02T H02T 120.0 . . ?
C04B C02T C02D 120.0 . . ?
C04B C02T H02T 120.0 . . ?
C00W C02F H02B 109.5 . . ?
C00W C02F H02C 109.5 . . ?
C01M C02F C00W 110.8(4) . . ?
C01M C02F H02B 109.5 . . ?
C01M C02F H02C 109.5 . . ?
H02B C02F H02C 108.1 . . ?
C040 C02G C02H 120.0 . . ?
C040 C02G C02S 119.8(4) . . ?
C02H C02G C02S 120.1(4) . . ?
C02G C040 H040 120.0 . . ?
C04A C040 C02G 120.0 . . ?
C04A C040 H040 120.0 . . ?
C040 C04A H04A 120.0 . . ?
C040 C04A C036 120.0 . . ?
C036 C04A H04A 120.0 . . ?
F23 C036 C04A 120.6(7) . . ?
F23 C036 C03W 119.4(7) . . ?
C03W C036 C04A 120.0 . . ?
C036 C03W H03W 120.0 . . ?
C036 C03W C02H 120.0 . . ?
C02H C03W H03W 120.0 . . ?
C02G C02H H02H 120.0 . . ?
C03W C02H C02G 120.0 . . ?
C03W C02H H02H 120.0 . . ?
N019 C02I C81 106.6(5) . . ?
N019 C02I C82 106.7(5) . . ?
N019 C02I C02Z 106.0(4) . . ?
C81 C02I C82 111.1(4) . . ?
C02Z C02I C81 113.1(5) . . ?
C02Z C02I C82 112.8(5) . . ?
F12 C02K C02L 120.0(5) . . ?
F12 C02K C025 120.0(5) . . ?
C02L C02K C025 120.0 . . ?
F13 C02L C02K 118.6(5) . . ?
F13 C02L C03M 121.4(5) . . ?
C02K C02L C03M 120.0 . . ?
C038 C03M C02L 120.0 . . ?
F14 C03M C02L 119.6(5) . . ?
F14 C03M C038 120.2(5) . . ?
F15 C038 C03M 119.3(5) . . ?
F15 C038 C027 120.6(5) . . ?
C03M C038 C027 120.0 . . ?
C038 C027 C02N 119.9(6) . . ?
C025 C027 C038 120.0 . . ?
C025 C027 C02N 120.1(6) . . ?
F11 C025 C02K 119.2(5) . . ?
F11 C025 C027 120.7(5) . . ?
C027 C025 C02K 120.0 . . ?
N03B C02N C027 176.0(13) . . ?
N21 C02S C02D 104.2(4) . . ?
N21 C02S C02G 109.1(5) . . ?
N21 C02S C03H 108.2(5) . . ?
C02D C02S C02G 113.9(5) . . ?
C02D C02S C03H 113.7(5) . . ?
C02G C02S C03H 107.5(4) . . ?
C04X C02Z C02I 120.8(4) . . ?
C04X C02Z C04F 120.0 . . ?
C04F C02Z C02I 119.1(4) . . ?
C02Z C04X H04X 120.0 . . ?
C05M C04X C02Z 120.0 . . ?
C05M C04X H04X 120.0 . . ?
C04X C05M H05M 120.0 . . ?
C04X C05M C05B 120.0 . . ?
C05B C05M H05M 120.0 . . ?
C04V C05B C05M 120.0 . . ?
F32 C05B C05M 120.4(9) . . ?
F32 C05B C04V 119.5(9) . . ?
C05B C04V H04V 120.0 . . ?
C04F C04V C05B 120.0 . . ?
C04F C04V H04V 120.0 . . ?
C02Z C04F H04F 120.0 . . ?
C04V C04F C02Z 120.0 . . ?
C04V C04F H04F 120.0 . . ?
C03A C030 H030 120.0 . . ?
C03A C030 C03Y 120.0 . . ?
C03Y C030 H030 120.0 . . ?
C030 C03A C01U 119.7(3) . . ?
C04E C03A C01U 119.9(3) . . ?
C04E C03A C030 120.0 . . ?
C03A C04E H04E 120.0 . . ?
C05I C04E C03A 120.0 . . ?
C05I C04E H04E 120.0 . . ?
C04E C05I H05I 120.0 . . ?
C04N C05I C04E 120.0 . . ?
C04N C05I H05I 120.0 . . ?
F1 C04N C05I 121.0(5) . . ?
F1 C04N C03Y 119.0(5) . . ?
C05I C04N C03Y 120.0 . . ?
C030 C03Y H03Y 120.0 . . ?
C04N C03Y C030 120.0 . . ?
C04N C03Y H03Y 120.0 . . ?
F7 C03D C03T 117.4(8) . . ?
F7 C03D C042 122.5(8) . . ?
C03T C03D C042 120.0 . . ?
F6 C03T C03D 118.4(9) . . ?
F6 C03T C052 121.6(9) . . ?
C03D C03T C052 120.0 . . ?
C03T C052 C055 120.0 . . ?
F4 C052 C03T 118.0(11) . . ?
F4 C052 C055 122.0(11) . . ?
C04L C055 C052 120.0 . . ?
F5 C055 C052 111.9(11) . . ?
F5 C055 C04L 128.1(11) . . ?
C055 C04L C042 120.0 . . ?
C97 C04L C055 115.9(13) . . ?
C97 C04L C042 124.1(13) . . ?
C04L C042 C03D 120.0 . . ?
F9 C042 C03D 117.9(8) . . ?
F9 C042 C04L 122.1(8) . . ?
N04K C03G C05G 175(2) . . ?
C04I C03H C02S 121.4(4) . . ?
C04I C03H C04J 120.0 . . ?
C04J C03H C02S 118.4(4) . . ?
C03H C04I H04I 120.0 . . ?
C049 C04I C03H 120.0 . . ?
C049 C04I H04I 120.0 . . ?
C04I C049 H049 120.0 . . ?
C04I C049 C051 120.0 . . ?
C051 C049 H049 120.0 . . ?
C03X C051 C049 120.0 . . ?
F25 C051 C049 117.4(10) . . ?
F25 C051 C03X 122.6(9) . . ?
C051 C03X H03X 120.0 . . ?
C04J C03X C051 120.0 . . ?
C04J C03X H03X 120.0 . . ?
C03H C04J H04J 120.0 . . ?
C03X C04J C03H 120.0 . . ?
C03X C04J H04J 120.0 . . ?
F18 C03L C041 119.1(5) . . ?
F18 C03L C03R 120.9(5) . . ?
C041 C03L C03R 120.0 . . ?
C03L C041 H041 120.0 . . ?
C03L C041 C02P 120.0 . . ?
C02P C041 H041 120.0 . . ?
C041 C02P H02P 120.0 . . ?
C87 C02P C041 120.0 . . ?
C87 C02P H02P 120.0 . . ?
C02P C87 C016 120.9(3) . . ?
C02P C87 C02J 120.0 . . ?
C02J C87 C016 119.1(3) . . ?
C87 C02J H02J 120.0 . . ?
C03R C02J C87 120.0 . . ?
C03R C02J H02J 120.0 . . ?
C03L C03R H03R 120.0 . . ?
C02J C03R C03L 120.0 . . ?
C02J C03R H03R 120.0 . . ?
C03S C04M C03P 120.0 . . ?
C98 C04M C03S 121.4(11) . . ?
C98 C04M C03P 118.6(11) . . ?
F20 C03S C04M 121.1(11) . . ?
F20 C03S C048 118.9(11) . . ?
C048 C03S C04M 120.0 . . ?
C03S C048 C03Z 120.0 . . ?
F22 C048 C03S 122.2(12) . . ?
F22 C048 C03Z 117.7(12) . . ?
F41 C03Z C048 118.2(11) . . ?
F41 C03Z C05F 121.7(11) . . ?
C048 C03Z C05F 120.0 . . ?
C03P C05F C03Z 120.0 . . ?
F21 C05F C03Z 120.2(9) . . ?
F21 C05F C03P 119.8(9) . . ?
F40 C03P C04M 122.0(7) . . ?
F40 C03P C05F 117.8(7) . . ?
C05F C03P C04M 120.0 . . ?
N24 C98 C04M 160(2) . . ?
C050 C04Y C04R 120.0 . . ?
F30 C04Y C050 122.3(10) . . ?
F30 C04Y C04R 117.7(10) . . ?
F29 C050 C04Y 119.1(11) . . ?
F29 C050 C059 120.9(11) . . ?
C059 C050 C04Y 120.0 . . ?
F28 C059 C050 120.2(11) . . ?
F28 C059 C93 119.8(11) . . ?
C050 C059 C93 120.0 . . ?
C05S C93 C059 120.0 . . ?
F27 C93 C059 120.1(12) . . ?
F27 C93 C05S 119.9(12) . . ?
C04R C05S C93 120.0 . . ?
F26 C05S C93 119.9(10) . . ?
F26 C05S C04R 119.7(10) . . ?
C05S C04R C04Y 120.0 . . ?
C05N C04R C04Y 121.7(12) . . ?
C05N C04R C05S 118.3(12) . . ?
C03G C05G C95 122.3(12) . . ?
C03G C05G C05H 117.7(12) . . ?
C95 C05G C05H 120.0 . . ?
C05G C95 F42 116.9(13) . . ?
C92 C95 F42 123.0(12) . . ?
C92 C95 C05G 120.0 . . ?
C96 C92 C95 120.0 . . ?
F43 C92 C95 121.8(17) . . ?
F43 C92 C96 118.2(18) . . ?
C94 C96 C92 120.0 . . ?
F45 C96 C92 122.7(18) . . ?
F45 C96 C94 117.0(18) . . ?
C96 C94 C05H 120.0 . . ?
C96 C94 F44 121.7(14) . . ?
C05H C94 F44 118.3(14) . . ?
F10 C05H C05G 121.2(11) . . ?
F10 C05H C94 118.6(11) . . ?
C94 C05H C05G 120.0 . . ?
C04G C05J C05P 120.0 . . ?
F46 C05J C04G 113.0(19) . . ?
F46 C05J C05P 126.5(19) . . ?
C04W C04G C05J 120.0 . . ?
C100 C04G C05J 124.2(16) . . ?
C100 C04G C04W 114.6(16) . . ?
F35 C04W C04G 124.6(12) . . ?
F35 C04W C05O 115.4(12) . . ?
C04G C04W C05O 120.0 . . ?
C04W C05O F37 115.5(13) . . ?
C056 C05O F37 123.9(13) . . ?
C056 C05O C04W 120.0 . . ?
F38 C056 C05O 115.3(15) . . ?
F38 C056 C05P 124.7(15) . . ?
C05O C056 C05P 120.0 . . ?
F39 C05P C05J 134.3(14) . . ?
F39 C05P C056 105.7(14) . . ?
C056 C05P C05J 120.0 . . ?
N05R C05N C04R 179(3) . . ?
N23 C97 C04L 176(3) . . ?
N26 C100 C04G 167(4) . . ?

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
S4 C69 C03O C03N -175.2(3) . . . . ?
S4 C69 C68 C67 175.1(3) . . . . ?
S2 C76 C75 C74 176.8(3) . . . . ?
S3 C02M C79 C78 179.1(3) . . . . ?
S1 C64 C65 C026 -177.2(3) . . . . ?
O005 S4 C69 C03O 157.6(3) . . . . ?
O005 S4 C69 C68 -17.6(3) . . . . ?
O006 S4 C69 C03O -81.3(3) . . . . ?
O006 S4 C69 C68 103.5(3) . . . . ?
O007 S1 C64 C63 107.1(3) . . . . ?
O007 S1 C64 C65 -75.7(3) . . . . ?
O008 S2 C76 C02A -51.6(4) . . . . ?
O008 S2 C76 C75 131.6(3) . . . . ?
O009 S4 C69 C03O 38.7(3) . . . . ?
O009 S4 C69 C68 -136.4(3) . . . . ?
C73 C72 C02A C76 0.0 . . . . ?
C73 C00W C60 C01D 178.9(4) . . . . ?
C73 C00W C71 C01S -178.5(4) . . . . ?
C73 C00W C02F C01M -178.1(4) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C73 C00W C60 -177.4(3) . . . . ?
C72 C73 C00W C71 -58.4(4) . . . . ?
C72 C73 C00W C02F 61.1(4) . . . . ?
C72 C02A C76 S2 -176.8(3) . . . . ?
C72 C02A C76 C75 0.0 . . . . ?
C02A C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C74 C73 C72 C02A 0.0 . . . . ?
C74 C73 C00W C60 -2.2(5) . . . . ?
C74 C73 C00W C71 116.8(4) . . . . ?
C74 C73 C00W C02F -123.7(4) . . . . ?
O00B S3 C02M C02E -140.2(3) . . . . ?
O00B S3 C02M C79 40.7(3) . . . . ?
C77 C80 C02E C02M 0.0 . . . . ?
C77 C01S C66 C01D -179.5(4) . . . . ?
C77 C01S C70 C01M 179.1(4) . . . . ?
C77 C01S C71 C00W 178.5(4) . . . . ?
C80 C77 C78 C79 0.0 . . . . ?
C80 C77 C01S C66 -104.2(4) . . . . ?
C80 C77 C01S C70 15.2(5) . . . . ?
C80 C77 C01S C71 135.4(4) . . . . ?
C80 C02E C02M S3 -179.1(3) . . . . ?
C80 C02E C02M C79 0.0 . . . . ?
C02E C02M C79 C78 0.0 . . . . ?
C02M C79 C78 C77 0.0 . . . . ?
C78 C77 C80 C02E 0.0 . . . . ?
C78 C77 C01S C66 74.2(4) . . . . ?
C78 C77 C01S C70 -166.4(3) . . . . ?
C78 C77 C01S C71 -46.2(5) . . . . ?
N22 C016 C90 C91 -140.7(3) . . . . ?
N22 C016 C90 C02O 45.8(5) . . . . ?
N22 C016 C89 C02B -127.8(4) . . . . ?
N22 C016 C89 C039 49.9(5) . . . . ?
N22 C016 C87 C02P -139.1(4) . . . . ?
N22 C016 C87 C02J 43.3(5) . . . . ?
F2 C02R C031 C84 179.6(5) . . . . ?
N20 C01U C03A C030 -42.6(5) . . . . ?
N20 C01U C03A C04E 144.4(4) . . . . ?
O00G S3 C02M C02E 100.0(3) . . . . ?
O00G S3 C02M C79 -79.1(4) . . . . ?
O00H S2 C76 C02A 66.2(4) . . . . ?
O00H S2 C76 C75 -110.6(4) . . . . ?
O00I S1 C64 C63 -135.5(3) . . . . ?
O00I S1 C64 C65 41.7(3) . . . . ?
F3 C86 C034 C02C -178.5(5) . . . . ?
C69 C03O C03N C012 0.0 . . . . ?
C03O C69 C68 C67 0.0 . . . . ?
C03O C03N C012 C67 0.0 . . . . ?
C03O C03N C012 C01M 177.1(4) . . . . ?
C03N C012 C67 C68 0.0 . . . . ?
C03N C012 C01M C61 91.8(4) . . . . ?
C03N C012 C01M C70 -25.7(5) . . . . ?
C03N C012 C01M C02F -149.2(4) . . . . ?
C012 C67 C68 C69 0.0 . . . . ?
C012 C01M C61 C01D -178.8(4) . . . . ?
C012 C01M C70 C01S 178.7(4) . . . . ?
C012 C01M C02F C00W -179.3(4) . . . . ?
C67 C012 C01M C61 -91.1(4) . . . . ?
C67 C012 C01M C70 151.4(4) . . . . ?
C67 C012 C01M C02F 27.9(5) . . . . ?
C68 C69 C03O C03N 0.0 . . . . ?
F17 C03K C032 C02O -180.0(5) . . . . ?
F12 C02K C02L F13 -1.5(7) . . . . ?
F12 C02K C02L C03M 179.1(6) . . . . ?
F12 C02K C025 F11 2.1(6) . . . . ?
F12 C02K C025 C027 -179.1(6) . . . . ?
N21 C02S C03H C04I -10.5(7) . . . . ?
N21 C02S C03H C04J 173.7(4) . . . . ?
O00Q S2 C76 C02A -169.1(5) . . . . ?
O00Q S2 C76 C75 14.0(5) . . . . ?
O00R S1 C64 C63 -15.4(4) . . . . ?
O00R S1 C64 C65 161.7(4) . . . . ?
O00T S3 C02M C02E -21.8(4) . . . . ?
O00T S3 C02M C79 159.1(4) . . . . ?
F24 C03U C04B C02T -175.8(7) . . . . ?
C85 C033 C037 C86 0.0 . . . . ?
C85 C01U C03A C030 74.8(5) . . . . ?
C85 C01U C03A C04E -98.2(5) . . . . ?
C033 C85 C02C C034 0.0 . . . . ?
C033 C85 C01U N20 -39.0(5) . . . . ?
C033 C85 C01U C029 78.6(5) . . . . ?
C033 C85 C01U C03A -156.4(3) . . . . ?
C033 C037 C86 F3 178.5(5) . . . . ?
C033 C037 C86 C034 0.0 . . . . ?
C037 C86 C034 C02C 0.0 . . . . ?
C86 C034 C02C C85 0.0 . . . . ?
C02C C85 C033 C037 0.0 . . . . ?
C02C C85 C01U N20 145.3(4) . . . . ?
C02C C85 C01U C029 -97.1(4) . . . . ?
C02C C85 C01U C03A 27.9(5) . . . . ?
C00W C73 C72 C02A 175.2(3) . . . . ?
C00W C73 C74 C75 -175.2(3) . . . . ?
F13 C02L C03M C038 -179.4(6) . . . . ?
F13 C02L C03M F14 4.5(8) . . . . ?
F31 C03C C02V C02Y -175.4(6) . . . . ?
F18 C03L C041 C02P -177.5(5) . . . . ?
F18 C03L C03R C02J 177.5(6) . . . . ?
C014 C62 C63 C64 0.0 . . . . ?
C014 C01D C60 C00W 178.6(4) . . . . ?
C014 C01D C61 C01M 179.7(4) . . . . ?
C014 C01D C66 C01S -179.2(4) . . . . ?
C62 C014 C026 C65 0.0 . . . . ?
C62 C014 C01D C60 6.0(5) . . . . ?
C62 C014 C01D C61 126.0(4) . . . . ?
C62 C014 C01D C66 -114.3(4) . . . . ?
C62 C63 C64 S1 177.2(3) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C026 0.0 . . . . ?
C64 C65 C026 C014 0.0 . . . . ?
C026 C014 C62 C63 0.0 . . . . ?
C026 C014 C01D C60 -171.9(3) . . . . ?
C026 C014 C01D C61 -51.9(5) . . . . ?
C026 C014 C01D C66 67.8(4) . . . . ?
C016 C90 C91 C03J -173.4(4) . . . . ?
C016 C90 C02O C032 173.6(4) . . . . ?
C016 C89 C039 C03E -177.8(4) . . . . ?
C016 C87 C02J C03R 177.6(4) . . . . ?
F1 C04N C03Y C030 179.9(8) . . . . ?
N019 C02I C02Z C04X -124.2(5) . . . . ?
N019 C02I C02Z C04F 52.6(6) . . . . ?
C90 C016 C89 C02B -10.7(6) . . . . ?
C90 C016 C89 C039 167.0(4) . . . . ?
C90 C016 C87 C02P 103.8(4) . . . . ?
C90 C016 C87 C02J -73.7(5) . . . . ?
C90 C91 C03J C03K 0.0 . . . . ?
C91 C90 C02O C032 0.0 . . . . ?
C91 C03J C03K F17 180.0(5) . . . . ?
C91 C03J C03K C032 0.0 . . . . ?
C03J C03K C032 C02O 0.0 . . . . ?
C03K C032 C02O C90 0.0 . . . . ?
C02O C90 C91 C03J 0.0 . . . . ?
F7 C03D C03T F6 3.2(9) . . . . ?
F7 C03D C03T C052 -177.3(7) . . . . ?
F7 C03D C042 C04L 177.2(7) . . . . ?
F7 C03D C042 F9 -2.5(10) . . . . ?
C01D C014 C62 C63 -177.9(4) . . . . ?
C01D C014 C026 C65 177.9(4) . . . . ?
C88 C02B C89 C016 177.7(4) . . . . ?
C88 C02B C89 C039 0.0 . . . . ?
C02B C88 C024 F16 -179.6(6) . . . . ?
C02B C88 C024 C03E 0.0 . . . . ?
C02B C89 C039 C03E 0.0 . . . . ?
C89 C016 C90 C91 102.8(4) . . . . ?
C89 C016 C90 C02O -70.6(5) . . . . ?
C89 C016 C87 C02P -22.8(5) . . . . ?
C89 C016 C87 C02J 159.7(3) . . . . ?
C89 C039 C03E C024 0.0 . . . . ?
C039 C03E C024 F16 179.7(6) . . . . ?
C039 C03E C024 C88 0.0 . . . . ?
C024 C88 C02B C89 0.0 . . . . ?
C60 C00W C71 C01S -57.8(5) . . . . ?
C60 C00W C02F C01M 59.2(5) . . . . ?
C60 C01D C61 C01M -58.0(5) . . . . ?
C60 C01D C66 C01S 58.1(5) . . . . ?
C81 C04T C058 C047 0.0 . . . . ?
C81 C02I C02Z C04X -7.8(6) . . . . ?
C81 C02I C02Z C04F 169.0(4) . . . . ?
C04T C81 C028 C02X 0.0 . . . . ?
C04T C81 C02I N019 -149.4(5) . . . . ?
C04T C81 C02I C82 -33.6(7) . . . . ?
C04T C81 C02I C02Z 94.6(6) . . . . ?
C04T C058 C047 C02X 0.0 . . . . ?
C04T C058 C047 F33 177.2(10) . . . . ?
C058 C047 C02X C028 0.0 . . . . ?
C047 C02X C028 C81 0.0 . . . . ?
C028 C81 C04T C058 0.0 . . . . ?
C028 C81 C02I N019 34.9(7) . . . . ?
C028 C81 C02I C82 150.8(5) . . . . ?
C028 C81 C02I C02Z -81.1(6) . . . . ?
F23 C036 C03W C02H 179.9(7) . . . . ?
C01M C012 C67 C68 -177.1(4) . . . . ?
C82 C046 C04C C03C 0.0 . . . . ?
C82 C02I C02Z C04X 119.4(5) . . . . ?
C82 C02I C02Z C04F -63.8(6) . . . . ?
C046 C82 C02Y C02V 0.0 . . . . ?
C046 C82 C02I N019 -138.3(4) . . . . ?
C046 C82 C02I C81 106.0(5) . . . . ?
C046 C82 C02I C02Z -22.3(6) . . . . ?
C046 C04C C03C F31 175.2(6) . . . . ?
C046 C04C C03C C02V 0.0 . . . . ?
C04C C03C C02V C02Y 0.0 . . . . ?
C03C C02V C02Y C82 0.0 . . . . ?
C02Y C82 C046 C04C 0.0 . . . . ?
C02Y C82 C02I N019 45.5(6) . . . . ?
C02Y C82 C02I C81 -70.3(6) . . . . ?
C02Y C82 C02I C02Z 161.5(4) . . . . ?
C61 C01D C60 C00W 57.6(5) . . . . ?
C61 C01D C66 C01S -58.8(5) . . . . ?
C61 C01M C70 C01S 60.0(5) . . . . ?
C61 C01M C02F C00W -59.7(5) . . . . ?
C01S C77 C80 C02E 178.4(4) . . . . ?
C01S C77 C78 C79 -178.4(4) . . . . ?
C83 C02W C02R F2 -179.6(5) . . . . ?
C83 C02W C02R C031 0.0 . . . . ?
C83 C029 C01U N20 126.4(4) . . . . ?
C83 C029 C01U C85 8.5(5) . . . . ?
C83 C029 C01U C03A -116.7(4) . . . . ?
C02W C83 C029 C84 0.0 . . . . ?
C02W C83 C029 C01U 176.4(4) . . . . ?
C02W C02R C031 C84 0.0 . . . . ?
C02R C031 C84 C029 0.0 . . . . ?
C031 C84 C029 C83 0.0 . . . . ?
C031 C84 C029 C01U -176.5(4) . . . . ?
C84 C029 C01U N20 -57.2(5) . . . . ?
C84 C029 C01U C85 -175.1(3) . . . . ?
C84 C029 C01U C03A 59.7(5) . . . . ?
C029 C83 C02W C02R 0.0 . . . . ?
C029 C01U C03A C030 -159.2(4) . . . . ?
C029 C01U C03A C04E 27.7(6) . . . . ?
C01U C85 C033 C037 -175.7(4) . . . . ?
C01U C85 C02C C034 175.8(4) . . . . ?
C01U C03A C04E C05I 173.0(5) . . . . ?
C66 C01D C60 C00W -59.6(5) . . . . ?
C66 C01D C61 C01M 58.8(5) . . . . ?
C66 C01S C70 C01M -60.4(5) . . . . ?
C66 C01S C71 C00W 57.6(5) . . . . ?
C70 C01M C61 C01D -58.4(5) . . . . ?
C70 C01M C02F C00W 56.4(5) . . . . ?
C70 C01S C66 C01D 58.6(5) . . . . ?
C70 C01S C71 C00W -58.7(5) . . . . ?
C71 C00W C60 C01D 59.6(5) . . . . ?
C71 C00W C02F C01M -58.5(5) . . . . ?
C71 C01S C66 C01D -57.6(5) . . . . ?
C71 C01S C70 C01M 56.7(5) . . . . ?
F15 C038 C027 C025 178.0(7) . . . . ?
F15 C038 C027 C02N -2.4(9) . . . . ?
C02D C05Q C05L C03U 0.0 . . . . ?
C02D C02S C03H C04I -125.7(5) . . . . ?
C02D C02S C03H C04J 58.4(6) . . . . ?
C05Q C02D C02T C04B 0.0 . . . . ?
C05Q C02D C02S N21 -106.0(5) . . . . ?
C05Q C02D C02S C02G 135.1(5) . . . . ?
C05Q C02D C02S C03H 11.5(6) . . . . ?
C05Q C05L C03U F24 175.7(7) . . . . ?
C05Q C05L C03U C04B 0.0 . . . . ?
C05L C03U C04B C02T 0.0 . . . . ?
C03U C04B C02T C02D 0.0 . . . . ?
C02T C02D C05Q C05L 0.0 . . . . ?
C02T C02D C02S N21 71.9(5) . . . . ?
C02T C02D C02S C02G -47.0(6) . . . . ?
C02T C02D C02S C03H -170.6(4) . . . . ?
C02F C00W C60 C01D -58.4(5) . . . . ?
C02F C00W C71 C01S 60.5(5) . . . . ?
C02F C01M C61 C01D 59.7(5) . . . . ?
C02F C01M C70 C01S -56.7(6) . . . . ?
C02G C040 C04A C036 0.0 . . . . ?
C02G C02S C03H C04I 107.2(5) . . . . ?
C02G C02S C03H C04J -68.6(6) . . . . ?
C040 C02G C02H C03W 0.0 . . . . ?
C040 C02G C02S N21 40.5(6) . . . . ?
C040 C02G C02S C02D 156.5(4) . . . . ?
C040 C02G C02S C03H -76.6(6) . . . . ?
C040 C04A C036 F23 -179.9(7) . . . . ?
C040 C04A C036 C03W 0.0 . . . . ?
C04A C036 C03W C02H 0.0 . . . . ?
C036 C03W C02H C02G 0.0 . . . . ?
C02H C02G C040 C04A 0.0 . . . . ?
C02H C02G C02S N21 -143.4(4) . . . . ?
C02H C02G C02S C02D -27.4(6) . . . . ?
C02H C02G C02S C03H 99.5(5) . . . . ?
C02I C81 C04T C058 -175.7(6) . . . . ?
C02I C81 C028 C02X 175.6(6) . . . . ?
C02I C82 C046 C04C -176.2(5) . . . . ?
C02I C82 C02Y C02V 176.2(5) . . . . ?
C02I C02Z C04X C05M 176.8(5) . . . . ?
C02I C02Z C04F C04V -176.9(5) . . . . ?
C02K C02L C03M C038 0.0 . . . . ?
C02K C02L C03M F14 -176.0(8) . . . . ?
C02L C02K C025 F11 -178.8(6) . . . . ?
C02L C02K C025 C027 0.0 . . . . ?
C02L C03M C038 F15 -178.1(7) . . . . ?
C02L C03M C038 C027 0.0 . . . . ?
C03M C038 C027 C025 0.0 . . . . ?
C03M C038 C027 C02N 179.6(7) . . . . ?
C038 C027 C025 F11 178.8(6) . . . . ?
C038 C027 C025 C02K 0.0 . . . . ?
C025 C02K C02L F13 179.5(6) . . . . ?
C025 C02K C02L C03M 0.0 . . . . ?
C02N C027 C025 F11 -0.8(7) . . . . ?
C02N C027 C025 C02K -179.6(7) . . . . ?
F6 C03T C052 C055 179.5(8) . . . . ?
F6 C03T C052 F4 -3.3(9) . . . . ?
C02S C02D C05Q C05L 177.9(5) . . . . ?
C02S C02D C02T C04B -178.0(5) . . . . ?
C02S C02G C040 C04A 176.1(5) . . . . ?
C02S C02G C02H C03W -176.1(5) . . . . ?
C02S C03H C04I C049 -175.8(5) . . . . ?
C02S C03H C04J C03X 175.9(5) . . . . ?
F33 C047 C02X C028 -177.3(10) . . . . ?
C02Z C04X C05M C05B 0.0 . . . . ?
C04X C02Z C04F C04V 0.0 . . . . ?
C04X C05M C05B C04V 0.0 . . . . ?
C04X C05M C05B F32 -177.6(8) . . . . ?
C05M C05B C04V C04F 0.0 . . . . ?
C05B C04V C04F C02Z 0.0 . . . . ?
C04F C02Z C04X C05M 0.0 . . . . ?
C030 C03A C04E C05I 0.0 . . . . ?
C03A C030 C03Y C04N 0.0 . . . . ?
C03A C04E C05I C04N 0.0 . . . . ?
C04E C05I C04N F1 -179.9(8) . . . . ?
C04E C05I C04N C03Y 0.0 . . . . ?
C05I C04N C03Y C030 0.0 . . . . ?
C03Y C030 C03A C01U -173.0(5) . . . . ?
C03Y C030 C03A C04E 0.0 . . . . ?
F14 C03M C038 F15 -2.1(9) . . . . ?
F14 C03M C038 C027 176.0(8) . . . . ?
C03D C03T C052 C055 0.0 . . . . ?
C03D C03T C052 F4 177.2(8) . . . . ?
C03T C03D C042 C04L 0.0 . . . . ?
C03T C03D C042 F9 -179.6(9) . . . . ?
C03T C052 C055 C04L 0.0 . . . . ?
C03T C052 C055 F5 179.8(7) . . . . ?
C052 C055 C04L C042 0.0 . . . . ?
C052 C055 C04L C97 -179.8(12) . . . . ?
C055 C04L C042 C03D 0.0 . . . . ?
C055 C04L C042 F9 179.6(10) . . . . ?
C042 C03D C03T F6 -179.5(8) . . . . ?
C042 C03D C03T C052 0.0 . . . . ?
C03G C05G C95 F42 -5.7(17) . . . . ?
C03G C05G C95 C92 177.8(13) . . . . ?
C03G C05G C05H F10 -2.7(15) . . . . ?
C03G C05G C05H C94 -177.9(12) . . . . ?
C03H C04I C049 C051 0.0 . . . . ?
C04I C03H C04J C03X 0.0 . . . . ?
C04I C049 C051 C03X 0.0 . . . . ?
C04I C049 C051 F25 176.9(9) . . . . ?
C049 C051 C03X C04J 0.0 . . . . ?
C051 C03X C04J C03H 0.0 . . . . ?
C04J C03H C04I C049 0.0 . . . . ?
F25 C051 C03X C04J -176.7(9) . . . . ?
C03L C041 C02P C87 0.0 . . . . ?
C041 C03L C03R C02J 0.0 . . . . ?
C041 C02P C87 C016 -177.5(4) . . . . ?
C041 C02P C87 C02J 0.0 . . . . ?
C02P C87 C02J C03R 0.0 . . . . ?
C87 C016 C90 C91 -23.9(5) . . . . ?
C87 C016 C90 C02O 162.6(3) . . . . ?
C87 C016 C89 C02B 115.6(4) . . . . ?
C87 C016 C89 C039 -66.7(5) . . . . ?
C87 C02J C03R C03L 0.0 . . . . ?
C03R C03L C041 C02P 0.0 . . . . ?
F5 C055 C04L C042 -179.8(8) . . . . ?
F5 C055 C04L C97 0.4(13) . . . . ?
F41 C03Z C05F C03P 178.8(10) . . . . ?
F41 C03Z C05F F21 0.2(11) . . . . ?
F42 C95 C92 C96 -176.2(16) . . . . ?
F42 C95 C92 F43 4.0(18) . . . . ?
F20 C03S C048 C03Z 178.2(9) . . . . ?
F20 C03S C048 F22 1.9(12) . . . . ?
F4 C052 C055 C04L -177.0(9) . . . . ?
F4 C052 C055 F5 2.8(9) . . . . ?
F35 C04W C05O F37 7.4(13) . . . . ?
F35 C04W C05O C056 179.2(13) . . . . ?
C04M C03S C048 C03Z 0.0 . . . . ?
C04M C03S C048 F22 -176.3(11) . . . . ?
C03S C04M C03P F40 175.9(8) . . . . ?
C03S C04M C03P C05F 0.0 . . . . ?
C03S C04M C98 N24 -146(5) . . . . ?
C03S C048 C03Z F41 -178.8(9) . . . . ?
C03S C048 C03Z C05F 0.0 . . . . ?
C048 C03Z C05F C03P 0.0 . . . . ?
C048 C03Z C05F F21 -178.6(10) . . . . ?
C03Z C05F C03P F40 -176.1(8) . . . . ?
C03Z C05F C03P C04M 0.0 . . . . ?
C03P C04M C03S F20 -178.1(9) . . . . ?
C03P C04M C03S C048 0.0 . . . . ?
C03P C04M C98 N24 35(6) . . . . ?
C98 C04M C03S F20 2.8(12) . . . . ?
C98 C04M C03S C048 -179.0(11) . . . . ?
C98 C04M C03P F40 -5.0(11) . . . . ?
C98 C04M C03P C05F 179.0(11) . . . . ?
F32 C05B C04V C04F 177.7(8) . . . . ?
F29 C050 C059 F28 1.9(18) . . . . ?
F29 C050 C059 C93 -179.1(15) . . . . ?
F21 C05F C03P F40 2.5(10) . . . . ?
F21 C05F C03P C04M 178.6(10) . . . . ?
F28 C059 C93 C05S 179.0(14) . . . . ?
F28 C059 C93 F27 -2.5(19) . . . . ?
C04Y C050 C059 F28 -179.0(14) . . . . ?
C04Y C050 C059 C93 0.0 . . . . ?
C050 C04Y C04R C05S 0.0 . . . . ?
C050 C04Y C04R C05N 179.7(15) . . . . ?
C050 C059 C93 C05S 0.0 . . . . ?
C050 C059 C93 F27 178.5(18) . . . . ?
C059 C93 C05S C04R 0.0 . . . . ?
C059 C93 C05S F26 172.8(17) . . . . ?
C93 C05S C04R C04Y 0.0 . . . . ?
C93 C05S C04R C05N -179.7(15) . . . . ?
C04R C04Y C050 F29 179.1(15) . . . . ?
C04R C04Y C050 C059 0.0 . . . . ?
F37 C05O C056 F38 -10.2(17) . . . . ?
F37 C05O C056 C05P 171.1(13) . . . . ?
F26 C05S C04R C04Y -172.8(17) . . . . ?
F26 C05S C04R C05N 7.4(19) . . . . ?
F27 C93 C05S C04R -178.5(18) . . . . ?
F27 C93 C05S F26 -5.7(18) . . . . ?
F38 C056 C05P F39 -0.1(16) . . . . ?
F38 C056 C05P C05J -178.5(15) . . . . ?
F30 C04Y C050 F29 0.4(16) . . . . ?
F30 C04Y C050 C059 -178.7(15) . . . . ?
F30 C04Y C04R C05S 178.8(15) . . . . ?
F30 C04Y C04R C05N -1.5(18) . . . . ?
F22 C048 C03Z F41 -2.4(11) . . . . ?
F22 C048 C03Z C05F 176.5(11) . . . . ?
C05G C95 C92 C96 0.0 . . . . ?
C05G C95 C92 F43 -179.8(16) . . . . ?
C95 C05G C05H F10 175.2(15) . . . . ?
C95 C05G C05H C94 0.0 . . . . ?
C95 C92 C96 C94 0.0 . . . . ?
C95 C92 C96 F45 173.2(17) . . . . ?
C92 C96 C94 C05H 0.0 . . . . ?
C92 C96 C94 F44 -177.4(18) . . . . ?
C96 C94 C05H F10 -175.4(14) . . . . ?
C96 C94 C05H C05G 0.0 . . . . ?
C05H C05G C95 F42 176.4(15) . . . . ?
C05H C05G C95 C92 0.0 . . . . ?
C05J C04G C04W F35 -179.2(15) . . . . ?
C05J C04G C04W C05O 0.0 . . . . ?
C05J C04G C100 N26 155(12) . . . . ?
C04G C05J C05P F39 -177.9(17) . . . . ?
C04G C05J C05P C056 0.0 . . . . ?
C04G C04W C05O F37 -171.8(12) . . . . ?
C04G C04W C05O C056 0.0 . . . . ?
C04W C04G C100 N26 -38(13) . . . . ?
C04W C05O C056 F38 178.6(14) . . . . ?
C04W C05O C056 C05P 0.0 . . . . ?
C05O C056 C05P F39 178.4(13) . . . . ?
C05O C056 C05P C05J 0.0 . . . . ?
C05P C05J C04G C04W 0.0 . . . . ?
C05P C05J C04G C100 167.2(15) . . . . ?
F44 C94 C05H F10 2.1(17) . . . . ?
F44 C94 C05H C05G 177.4(17) . . . . ?
C97 C04L C042 C03D 179.8(13) . . . . ?
C97 C04L C042 F9 -0.6(14) . . . . ?
F43 C92 C96 C94 179.8(16) . . . . ?
F43 C92 C96 F45 -7(2) . . . . ?
F45 C96 C94 C05H -173.6(16) . . . . ?
F45 C96 C94 F44 9(2) . . . . ?
F46 C05J C04G C04W 172.5(15) . . . . ?
F46 C05J C04G C100 -20.4(19) . . . . ?
F46 C05J C05P F39 11(2) . . . . ?
F46 C05J C05P C056 -171.4(17) . . . . ?
C100 C04G C04W F35 12.5(18) . . . . ?
C100 C04G C04W C05O -168.4(14) . . . . ?

_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_shelxl_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2d5f45
_database_code_depnum_ccdc_archive 'CCDC 2209746'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-Me_dia
_chemical_formula_moiety         'C34 H28 O12 S4, 4(C22 H24 N), C10 H14'
_chemical_formula_sum            'C132 H140 N4 O12 S4'
_chemical_formula_weight         2102.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   26.390
_cell_length_b                   22.891
_cell_length_c                   25.764
_cell_angle_alpha                90
_cell_angle_beta                 90.19
_cell_angle_gamma                90
_cell_volume                     15563.3
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4276
_cell_measurement_temperature    213
_cell_measurement_theta_max      46.4340
_cell_measurement_theta_min      5.1220
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46753
_diffrn_reflns_point_group_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.042
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.562
_reflns_Friedel_fraction_full    0.628
_reflns_Friedel_fraction_max     0.570
_reflns_number_gt                9329
_reflns_number_total             24710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         24710
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      0.879
_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)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C151-C104
 1.506 with sigma of 0.02
 C87-C90
 1.506 with sigma of 0.02
 C87-C94 = C94-C54 = C54-C58 = C58-C88 = C88-C106 = C106-C87
 1.384 with sigma of 0.02
 C125-C52
 1.506 with sigma of 0.02
 C52-C95 = C95-C84 = C84-C40 = C40-C66 = C66-C56 = C56-C52
 1.384 with sigma of 0.02
 C138-C83 = C153-C59 = C49-C137
 1.506 with sigma of 0.02
 C55-C75 = C75-C97 = C97-C98 = C98-C110 = C110-C63 = C63-C55 = C55-C75
 1.384 with sigma of 0.02
 C157-C55
 1.506 with sigma of 0.02
 C109-C127 = C127-C130 = C130-C103 = C103-C123 = C123-C143 = C143-C109
 1.384 with sigma of 0.02
 C103-C158
 1.506 with sigma of 0.02
 C107-C113 = C113-C117 = C117-C132 = C132-C114 = C114-C71 = C71-C107
 1.384 with sigma of 0.02
 C132-C156
 1.506 with sigma of 0.02
 C104-C150 = C150-C149 = C149-C65 = C65-C122 = C122-C124 = C124-C104
 1.384 with sigma of 0.02
 C104-C151 = C52-C125 = C90-C87
 1.506 with sigma of 0.02
 C125-C56
 2.523 with sigma of 0.04
 C52-C66
 2.4037 with sigma of 0.04
 C56-C40
 2.4114 with sigma of 0.04
 C66-C84
 2.3815 with sigma of 0.04
 C40-C95
 2.3946 with sigma of 0.04
 C84-C52
 2.3727 with sigma of 0.04
 C95-C125
 2.4107 with sigma of 0.04
 C57-C54
 2.5896 with sigma of 0.04
 C58-C94
 2.3869 with sigma of 0.04
 C54-C87
 2.3846 with sigma of 0.04
 C94-C90
 2.4483 with sigma of 0.04
 C90-C106
 2.5608 with sigma of 0.04
 C87-C88
 2.4022 with sigma of 0.04
 C106-C58
 2.3886 with sigma of 0.04
 C88-C57
 2.4876 with sigma of 0.04
 C151-C150
 2.5013 with sigma of 0.04
 C104-C149
 2.3703 with sigma of 0.04
 C150-C65
 2.3889 with sigma of 0.04
 C149-C122
 2.3783 with sigma of 0.04
 C65-C124
 2.3849 with sigma of 0.04
 C122-C104
 2.3778 with sigma of 0.04
 C124-C151
 2.4186 with sigma of 0.04
 C85-C82
 2.594 with sigma of 0.04
 C70-C38
 2.4181 with sigma of 0.04
 C82-C59
 2.2525 with sigma of 0.04
 C38-C153
 2.3131 with sigma of 0.04
 C153-C119
 2.5188 with sigma of 0.04
 C59-C126
 2.4358 with sigma of 0.04
 C119-C70
 2.3876 with sigma of 0.04
 C126-C85
 2.468 with sigma of 0.04
 C107-C117
 2.3885 with sigma of 0.04
 C113-C132
 2.3965 with sigma of 0.04
 C117-C156
 2.5038 with sigma of 0.04
 C156-C114
 2.6221 with sigma of 0.04
 C132-C71
 2.4281 with sigma of 0.04
 C114-C107
 2.3839 with sigma of 0.04
 C71-C96
 2.5054 with sigma of 0.04
 C96-C113
 2.5532 with sigma of 0.04
 C157-C63
 2.5373 with sigma of 0.04
 C55-C110
 2.4013 with sigma of 0.04
 C63-C98
 2.4144 with sigma of 0.04
 C110-C96
 2.4776 with sigma of 0.04
 C96-C97
 2.6034 with sigma of 0.04
 C98-C75
 2.4174 with sigma of 0.04
 C97-C55
 2.4333 with sigma of 0.04
 C75-C157
 2.4531 with sigma of 0.04
 C158-C123
 2.5143 with sigma of 0.04
 C103-C143
 2.3855 with sigma of 0.04
 C123-C109
 2.4102 with sigma of 0.04
 C143-C127
 2.3991 with sigma of 0.04
 C109-C130
 2.4084 with sigma of 0.04
 C127-C103
 2.3731 with sigma of 0.04
 C130-C158
 2.4561 with sigma of 0.04
 C151-C124
 2.4953 with sigma of 0.04
 C104-C122
 2.3586 with sigma of 0.04
 C124-C65
 2.3909 with sigma of 0.04
 C122-C57
 2.4469 with sigma of 0.04
 C57-C149
 2.5128 with sigma of 0.04
 C65-C150
 2.3835 with sigma of 0.04
 C149-C104
 2.3823 with sigma of 0.04
 C150-C151
 2.4308 with sigma of 0.04
3. Restrained planarity
 C141, C111, C134, C118, C139, C120, C81, C73
 with sigma of 0.1
 C73, C89, C100, C79, C101, C78, C80, C112
 with sigma of 0.1
 C73, C62, C105, C91, C99, C108, C86, C39
 with sigma of 0.1
 C158, C103, C130, C123, C143, C127, C109, C96
 with sigma of 0.1
 C157, C55, C63, C75, C97, C110, C98, C96
 with sigma of 0.1
 C96, C107, C71, C113, C117, C132, C114, C156
 with sigma of 0.1
 C12, C14, C18, C23, C30, C24, S146
 with sigma of 0.1
 S145, C29, C42, C44, C48, C61, C26
 with sigma of 0.1
 S148, C47, C46, C76, C68, C45, C27
 with sigma of 0.1
 S147, C21, C32, C41, C33, C36, C9
 with sigma of 0.1
4. Rigid bond restraints
 C64, C115, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C64 \\sim C115 \\sim C121: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(C115) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C25(H25A,H25B), C28(H28A,
 H28B), C37(H37A,H37B), C121(H12D,H12E), C135(H13G,H13H), C136(H13I,H13J)
6.b Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C90(H90A,H90B,H90C), C112(H11C,H11D,H11E), C116(H11F,
 H11G,H11H), C125(H12A,H12B,H12C), C137(H13A,H13B,H13C), C138(H13D,H13E,H13F),
 C140(H14D,H14E,H14F), C141(H14A,H14B,H14C), C151(H15O,H15P,H15Q), C153(H15L,
 H15M,H15N), C156(H15C,H15D,H15E), C157(H15F,H15G,H15H), C158(H15I,H15J,H15K)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C23(H23), C30(H30), C32(H32), C33(H33), C36(H36),
 C38(H38), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C48(H48), C53(H53),
  C54(H54), C56(H56), C60(H60), C61(H61), C63(H63), C66(H66), C67(H67),
 C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78), C79(H79), C82(H82), C84(H84), C88(H88), C91(H91), C94(H94),
 C95(H95), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C105(H105),
 C106(H106), C108(H108), C110(H110), C113(H113), C114(H114), C117(H117),
 C118(H118), C119(H119), C120(H120), C122(H122), C123(H123), C124(H124),
 C126(H126), C127(H127), C130(H130), C134(H134), C139(H139), C143(H143),
 C149(H149), C150(H150)
6.d X=CH2 refined with riding coordinates:
 C152(H15R,H15S)
6.e Idealised Me refined as rotating group:
 N22(H22A,H22B,H22C), N31(H31A,H31B,H31C), N35(H35A,H35B,H35C), N43(H43A,H43B,
 H43C)
;
_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
S145 S 0.05866(9) 0.56045(14) 0.90771(9) 0.1076(8) Uani 1 1 d . . . . .
S146 S 0.08501(9) 0.17180(12) 0.56812(8) 0.0996(7) Uani 1 1 d . . . . .
S147 S 0.43568(7) 0.50824(12) 0.58048(8) 0.0949(7) Uani 1 1 d . . . . .
S148 S 0.41576(9) 0.22225(14) 0.94261(8) 0.1100(9) Uani 1 1 d . . . . .
O1 O 0.1202(2) 0.1687(3) 0.5262(2) 0.1119(19) Uani 1 1 d . . . . .
O2 O 0.47684(18) 0.5102(3) 0.61782(19) 0.1114(19) Uani 1 1 d . . . . .
O3 O 0.0485(2) 0.5296(4) 0.9556(2) 0.138(2) Uani 1 1 d . . . . .
O4 O 0.4188(2) 0.5657(3) 0.5614(2) 0.1190(19) Uani 1 1 d . . . . .
O6 O 0.4466(2) 0.4690(3) 0.53763(18) 0.1100(18) Uani 1 1 d . . . . .
O8 O 0.0754(2) 0.1151(3) 0.5920(2) 0.1128(19) Uani 1 1 d . . . . .
O10 O 0.0399(2) 0.2031(3) 0.5517(2) 0.122(2) Uani 1 1 d . . . . .
O13 O 0.0156(3) 0.5660(4) 0.8754(2) 0.176(4) Uani 1 1 d . . . . .
O17 O 0.4385(3) 0.1731(4) 0.9175(3) 0.162(3) Uani 1 1 d . . . . .
O20 O 0.4552(3) 0.2643(4) 0.9531(3) 0.188(4) Uani 1 1 d . . . . .
O154 O 0.3900(3) 0.2115(6) 0.9861(3) 0.247(6) Uani 1 1 d . . . . .
O155 O 0.0843(3) 0.6134(4) 0.9175(3) 0.169(3) Uani 1 1 d . . . . .
N22 N 0.5553(3) 0.2308(3) 0.9188(2) 0.114(2) Uani 1 1 d . . . . .
H22A H 0.571484 0.234390 0.949429 0.136 Uiso 1 1 calc R U . . .
H22B H 0.555769 0.193159 0.908718 0.136 Uiso 1 1 calc R U . . .
H22C H 0.522937 0.242678 0.922298 0.136 Uiso 1 1 calc R U . . .
N31 N 0.4316(2) 0.4990(3) 0.4334(2) 0.0869(18) Uani 1 1 d . . . . .
H31A H 0.422951 0.537044 0.432649 0.104 Uiso 1 1 calc R U . . .
H31B H 0.460658 0.493845 0.415774 0.104 Uiso 1 1 calc R U . . .
H31C H 0.435903 0.487514 0.466480 0.104 Uiso 1 1 calc R U . . .
N35 N 0.0738(2) 0.5556(3) 1.0582(2) 0.103(2) Uani 1 1 d . . . . .
H35A H 0.046381 0.556927 1.078840 0.124 Uiso 1 1 calc R U . . .
H35B H 0.064887 0.541364 1.026905 0.124 Uiso 1 1 calc R U . . .
H35C H 0.086438 0.591901 1.054378 0.124 Uiso 1 1 calc R U . . .
N43 N 0.4359(2) 0.6815(3) 0.5668(2) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.467609 0.693065 0.559233 0.122 Uiso 1 1 calc R U . . .
H43B H 0.416157 0.685012 0.538432 0.122 Uiso 1 1 calc R U . . .
H43C H 0.436369 0.643933 0.577145 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2690(3) 0.3311(4) 0.7900(3) 0.077(2) Uani 1 1 d . . . . .
C7 C 0.2010(3) 0.4106(4) 0.7799(3) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.3069(3) 0.4297(4) 0.6761(3) 0.076(2) Uani 1 1 d . . . . .
C11 C 0.3025(3) 0.3671(4) 0.7523(3) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.322723 0.395136 0.772367 0.098 Uiso 1 1 calc R U . . .
H11B H 0.325994 0.340784 0.734461 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1701(2) 0.2822(4) 0.6857(2) 0.082(2) Uani 1 1 d . . . . .
C14 C 0.1377(3) 0.3073(4) 0.6472(3) 0.093(2) Uani 1 1 d . . . . .
H14 H 0.135124 0.348199 0.645306 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2378(2) 0.3574(3) 0.6827(3) 0.075(2) Uani 1 1 d . . . . .
H15A H 0.259283 0.330094 0.663409 0.090 Uiso 1 1 calc R U . . .
H15B H 0.216933 0.378716 0.657505 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2367(3) 0.4432(3) 0.7421(3) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.257924 0.470522 0.761840 0.095 Uiso 1 1 calc R U . . .
H16B H 0.216345 0.465934 0.717487 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1728(3) 0.2219(4) 0.6868(3) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.194315 0.203363 0.710824 0.099 Uiso 1 1 calc R U . . .
C19 C 0.2711(3) 0.4003(4) 0.7118(3) 0.084(2) Uani 1 1 d . . . . .
C21 C 0.3843(2) 0.4791(5) 0.6152(2) 0.080(2) Uani 1 1 d . . . . .
C23 C 0.1107(3) 0.2744(5) 0.6135(3) 0.096(3) Uani 1 1 d . . . . .
H23 H 0.089704 0.292164 0.588507 0.116 Uiso 1 1 calc R U . . .
C24 C 0.1145(3) 0.2164(5) 0.6161(2) 0.092(3) Uani 1 1 d . . . . .
C25 C 0.2350(3) 0.2915(3) 0.7578(2) 0.076(2) Uani 1 1 d . . . . .
H25A H 0.256247 0.263048 0.739615 0.091 Uiso 1 1 calc R U . . .
H25B H 0.212737 0.269807 0.781263 0.091 Uiso 1 1 calc R U . . .
C26 C 0.1670(3) 0.4493(5) 0.8118(3) 0.078(2) Uani 1 1 d . . . . .
C27 C 0.3043(3) 0.3033(4) 0.8283(3) 0.081(2) Uani 1 1 d . . . . .
C28 C 0.2336(3) 0.3748(4) 0.8184(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.211272 0.353154 0.841849 0.107 Uiso 1 1 calc R U . . .
H28B H 0.254170 0.401505 0.839349 0.107 Uiso 1 1 calc R U . . .
C29 C 0.1022(3) 0.5195(5) 0.8711(3) 0.084(2) Uani 1 1 d . . . . .
C30 C 0.1441(3) 0.1886(4) 0.6530(3) 0.095(3) Uani 1 1 d . . . . .
H30 H 0.144676 0.147564 0.655025 0.114 Uiso 1 1 calc R U . . .
C32 C 0.3530(3) 0.5133(4) 0.6449(3) 0.087(2) Uani 1 1 d . . . . .
H32 H 0.357221 0.554023 0.644411 0.104 Uiso 1 1 calc R U . . .
C33 C 0.3383(4) 0.3983(4) 0.6441(3) 0.110(3) Uani 1 1 d . . . . .
H33 H 0.333206 0.357682 0.642824 0.132 Uiso 1 1 calc R U . . .
C34 C 0.2032(3) 0.3228(4) 0.7189(3) 0.080(2) Uani 1 1 d . . . . .
C36 C 0.3155(3) 0.4894(5) 0.6752(3) 0.093(3) Uani 1 1 d . . . . .
H36 H 0.295327 0.514043 0.695771 0.111 Uiso 1 1 calc R U . . .
C37 C 0.1696(3) 0.3662(3) 0.7477(3) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.146827 0.344770 0.770879 0.095 Uiso 1 1 calc R U . . .
H37B H 0.148677 0.387432 0.722489 0.095 Uiso 1 1 calc R U . . .
C38 C 0.4623(4) 0.3186(6) 0.4269(5) 0.134(4) Uani 1 1 d D . . . .
H38 H 0.487733 0.303144 0.448612 0.161 Uiso 1 1 calc R U . . .
C39 C 0.2779(6) 0.4950(9) 0.9311(6) 0.263(10) Uani 1 1 d . . . . .
H39A H 0.292248 0.456066 0.933518 0.316 Uiso 1 1 calc R U . . .
H39B H 0.265934 0.501801 0.895981 0.316 Uiso 1 1 calc R U . . .
H39C H 0.303640 0.523638 0.939835 0.316 Uiso 1 1 calc R U . . .
C40 C 0.4544(3) 0.7185(5) 0.6536(3) 0.104(3) Uani 1 1 d D . . . .
C41 C 0.3769(4) 0.4209(5) 0.6134(3) 0.106(3) Uani 1 1 d . . . . .
H41 H 0.396894 0.396585 0.592426 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1369(3) 0.5425(4) 0.8411(3) 0.101(3) Uani 1 1 d . . . . .
H42 H 0.139637 0.583370 0.839527 0.122 Uiso 1 1 calc R U . . .
C44 C 0.0991(3) 0.4594(6) 0.8753(3) 0.119(3) Uani 1 1 d . . . . .
H44 H 0.075647 0.442281 0.898110 0.143 Uiso 1 1 calc R U . . .
C45 C 0.3136(3) 0.2455(5) 0.8291(3) 0.115(3) Uani 1 1 d . . . . .
H45 H 0.296803 0.221404 0.805044 0.139 Uiso 1 1 calc R U . . .
C46 C 0.3466(3) 0.2202(5) 0.8636(3) 0.127(3) Uani 1 1 d . . . . .
H46 H 0.351387 0.179560 0.862895 0.153 Uiso 1 1 calc R U . . .
C47 C 0.3719(3) 0.2523(5) 0.8980(3) 0.098(3) Uani 1 1 d . . . . .
C48 C 0.1306(4) 0.4247(5) 0.8456(4) 0.128(3) Uani 1 1 d . . . . .
H48 H 0.127837 0.383880 0.847954 0.153 Uiso 1 1 calc R U . . .
C49 C 0.2638(4) 0.4656(9) 0.5185(5) 0.137(5) Uani 1 1 d D . . . .
C50 C 0.3766(3) 0.4892(4) 0.3576(3) 0.103(3) Uani 1 1 d . . . . .
C51 C 0.3441(3) 0.4635(6) 0.4489(3) 0.102(3) Uani 1 1 d . . . . .
C52 C 0.5255(3) 0.7128(6) 0.7363(3) 0.114(3) Uani 1 1 d D . . . .
C53 C 0.3341(3) 0.5149(6) 0.4755(4) 0.116(3) Uani 1 1 d . . . . .
H53 H 0.354133 0.548111 0.469423 0.139 Uiso 1 1 calc R U . . .
C54 C 0.3511(4) 0.6806(5) 0.6757(3) 0.122(3) Uani 1 1 d D . . . .
H54 H 0.373773 0.691825 0.702063 0.146 Uiso 1 1 calc R U . . .
C55 C 0.4793(4) 0.2837(8) 0.7467(4) 0.193(8) Uani 1 1 d D . . . .
C56 C 0.5015(4) 0.7639(6) 0.7227(4) 0.144(4) Uani 1 1 d D . . . .
H56 H 0.509910 0.798331 0.740697 0.173 Uiso 1 1 calc R U . . .
C57 C 0.4150(4) 0.7191(5) 0.6097(3) 0.110(3) Uani 1 1 d D . . . .
C58 C 0.3650(4) 0.6900(4) 0.6248(3) 0.117(3) Uani 1 1 d D . . . .
C59 C 0.4430(6) 0.2858(6) 0.3912(7) 0.152(4) Uani 1 1 d D . . . .
C60 C 0.3307(3) 0.5137(4) 0.3455(3) 0.110(3) Uani 1 1 d . . . . .
H60 H 0.305382 0.514150 0.371137 0.132 Uiso 1 1 calc R U . . .
C61 C 0.1694(3) 0.5093(5) 0.8118(3) 0.107(3) Uani 1 1 d . . . . .
H61 H 0.193848 0.528058 0.791212 0.128 Uiso 1 1 calc R U . . .
C62 C 0.1546(4) 0.5100(6) 1.0425(4) 0.114(3) Uani 1 1 d . . . . .
C63 C 0.5156(6) 0.3257(7) 0.7567(4) 0.202(7) Uani 1 1 d D . . . .
H63 H 0.518489 0.358443 0.734874 0.242 Uiso 1 1 calc R U . . .
C64 C 0.3497(8) 0.2166(15) 0.5342(10) 0.296(12) Uani 1 1 d . U . . .
C65 C 0.4068(5) 0.7788(6) 0.5892(4) 0.118(3) Uani 1 1 d D . . . .
C66 C 0.4650(4) 0.7670(5) 0.6832(4) 0.141(4) Uani 1 1 d D . . . .
H66 H 0.447723 0.802209 0.676986 0.170 Uiso 1 1 calc R U . . .
C67 C 0.4123(3) 0.4920(5) 0.3200(4) 0.120(3) Uani 1 1 d . . . . .
H67 H 0.444361 0.476160 0.327512 0.144 Uiso 1 1 calc R U . . .
C68 C 0.3330(4) 0.3340(4) 0.8640(4) 0.132(4) Uani 1 1 d . . . . .
H68 H 0.328915 0.374826 0.864733 0.158 Uiso 1 1 calc R U . . .
C69 C 0.2940(4) 0.5177(7) 0.5114(4) 0.139(4) Uani 1 1 d . . . . .
H69 H 0.287138 0.552050 0.530049 0.166 Uiso 1 1 calc R U . . .
C70 C 0.4090(3) 0.4003(5) 0.4027(4) 0.112(3) Uani 1 1 d D . . . .
C71 C 0.6395(4) 0.2151(5) 0.8164(4) 0.136(4) Uani 1 1 d D . . . .
H71 H 0.614981 0.219694 0.790249 0.163 Uiso 1 1 calc R U . . .
C72 C 0.3142(4) 0.4146(6) 0.4564(4) 0.125(3) Uani 1 1 d . . . . .
H72 H 0.320650 0.379995 0.437972 0.149 Uiso 1 1 calc R U . . .
C73 C 0.1123(3) 0.5178(4) 1.0816(3) 0.098(3) Uani 1 1 d . . . . .
C74 C 0.4055(4) 0.5158(6) 0.2722(4) 0.158(5) Uani 1 1 d . . . . .
H74 H 0.432202 0.517374 0.248283 0.189 Uiso 1 1 calc R U . . .
C75 C 0.4761(4) 0.2370(8) 0.7794(4) 0.215(8) Uani 1 1 d D . . . .
H75 H 0.451228 0.208400 0.773364 0.258 Uiso 1 1 calc R U . . .
C76 C 0.3655(4) 0.3112(6) 0.8971(4) 0.138(4) Uani 1 1 d . . . . .
H76 H 0.384055 0.335240 0.919760 0.165 Uiso 1 1 calc R U . . .
C77 C 0.2741(5) 0.4173(8) 0.4917(6) 0.145(5) Uani 1 1 d . . . . .
H77 H 0.253808 0.384009 0.496774 0.175 Uiso 1 1 calc R U . . .
C78 C 0.1969(4) 0.5763(5) 1.1893(5) 0.134(4) Uani 1 1 d . . . . .
H78 H 0.231848 0.579371 1.195673 0.160 Uiso 1 1 calc R U . . .
C79 C 0.1822(3) 0.5515(4) 1.1435(3) 0.121(3) Uani 1 1 d . . . . .
H79 H 0.206842 0.538239 1.120091 0.145 Uiso 1 1 calc R U . . .
C80 C 0.1657(6) 0.5965(5) 1.2255(5) 0.139(4) Uani 1 1 d . . . . .
C81 C 0.0880(4) 0.4595(6) 1.0925(4) 0.124(3) Uani 1 1 d . . . . .
C82 C 0.4471(4) 0.3745(5) 0.4341(4) 0.117(3) Uani 1 1 d D . . . .
H82 H 0.462274 0.396823 0.460587 0.141 Uiso 1 1 calc R U . . .
C83 C 0.3584(5) 0.5376(5) 0.2598(4) 0.133(4) Uani 1 1 d D . . . .
C84 C 0.4801(3) 0.6675(5) 0.6664(3) 0.113(3) Uani 1 1 d D . . . .
H84 H 0.472704 0.632917 0.648202 0.136 Uiso 1 1 calc R U . . .
C85 C 0.3902(3) 0.4633(4) 0.4086(3) 0.094(2) Uani 1 1 d D . . . .
C86 C 0.2318(5) 0.5007(12) 0.9704(6) 0.167(7) Uani 1 1 d . . . . .
C87 C 0.2689(4) 0.6446(5) 0.6523(4) 0.137(4) Uani 1 1 d D . . . .
C88 C 0.3285(4) 0.6773(5) 0.5874(4) 0.134(4) Uani 1 1 d D . . . .
H88 H 0.335394 0.684230 0.552179 0.161 Uiso 1 1 calc R U . . .
C89 C 0.1325(4) 0.5458(4) 1.1315(4) 0.112(3) Uani 1 1 d . . . . .
C90 C 0.2164(4) 0.6208(6) 0.6660(5) 0.171(5) Uani 1 1 d D . . . .
H90A H 0.213718 0.616457 0.703351 0.205 Uiso 1 1 calc R U . . .
H90B H 0.190586 0.647660 0.653774 0.205 Uiso 1 1 calc R U . . .
H90C H 0.211610 0.583026 0.649556 0.205 Uiso 1 1 calc R U . . .
C91 C 0.1662(4) 0.5534(7) 1.0079(5) 0.148(5) Uani 1 1 d . . . . .
H91 H 0.145541 0.586803 1.007643 0.177 Uiso 1 1 calc R U . . .
C92 C 0.3418(8) 0.1788(10) 0.5872(8) 0.216(7) Uani 1 1 d . . . . .
C93 C 0.2973(10) 0.1457(9) 0.5713(8) 0.217(8) Uani 1 1 d . . . . .
C94 C 0.3051(5) 0.6552(5) 0.6904(4) 0.136(4) Uani 1 1 d D . . . .
H94 H 0.298788 0.645566 0.725232 0.163 Uiso 1 1 calc R U . . .
C95 C 0.5162(3) 0.6663(5) 0.7055(3) 0.118(3) Uani 1 1 d D . . . .
H95 H 0.535022 0.631850 0.710746 0.142 Uiso 1 1 calc R U . . .
C96 C 0.5817(3) 0.2684(4) 0.8780(3) 0.098(3) Uani 1 1 d D . . . .
C97 C 0.5089(4) 0.2309(6) 0.8215(4) 0.162(5) Uani 1 1 d D . . . .
H97 H 0.506846 0.197516 0.842715 0.194 Uiso 1 1 calc R U . . .
C98 C 0.5441(4) 0.2733(5) 0.8323(3) 0.116(3) Uani 1 1 d D . . . .
C99 C 0.2262(6) 0.4546(10) 1.0055(10) 0.202(7) Uani 1 1 d . . . . .
H99 H 0.248476 0.422493 1.006371 0.242 Uiso 1 1 calc R U . . .
C100 C 0.0979(4) 0.5659(5) 1.1680(4) 0.131(4) Uani 1 1 d . . . . .
H100 H 0.063015 0.563298 1.161144 0.158 Uiso 1 1 calc R U . . .
C101 C 0.1147(5) 0.5896(6) 1.2146(4) 0.151(4) Uani 1 1 d . . . . .
H101 H 0.090773 0.601363 1.239365 0.181 Uiso 1 1 calc R U . . .
C102 C 0.3196(4) 0.5376(4) 0.2979(4) 0.125(3) Uani 1 1 d . . . . .
H102 H 0.287442 0.553376 0.290759 0.150 Uiso 1 1 calc R U . . .
C103 C 0.6071(7) 0.4416(7) 0.9418(5) 0.181(6) Uani 1 1 d D . . . .
C104 C 0.4010(7) 0.8940(6) 0.5492(6) 0.172(7) Uani 1 1 d D . . . .
C105 C 0.1835(6) 0.4600(7) 1.0403(5) 0.163(4) Uani 1 1 d . . . . .
H105 H 0.175324 0.428487 1.062136 0.196 Uiso 1 1 calc R U . . .
C106 C 0.2825(4) 0.6548(6) 0.6015(4) 0.145(4) Uani 1 1 d D . . . .
H106 H 0.259008 0.645769 0.575200 0.173 Uiso 1 1 calc R U . . .
C107 C 0.6305(3) 0.2359(4) 0.8657(3) 0.116(3) Uani 1 1 d D . . . .
C108 C 0.2061(6) 0.5517(8) 0.9735(6) 0.165(5) Uani 1 1 d . . . . .
H108 H 0.214878 0.584274 0.953234 0.198 Uiso 1 1 calc R U . . .
C109 C 0.5911(5) 0.3283(6) 0.9030(4) 0.125(3) Uani 1 1 d D . . . .
C110 C 0.5479(4) 0.3195(6) 0.7993(4) 0.156(4) Uani 1 1 d D . . . .
H110 H 0.572868 0.348018 0.805420 0.187 Uiso 1 1 calc R U . . .
C111 C 0.0391(5) 0.3528(6) 1.1111(7) 0.197(7) Uani 1 1 d . . . . .
C112 C 0.1825(5) 0.6238(6) 1.2771(4) 0.175(5) Uani 1 1 d . . . . .
H11C H 0.152888 0.635080 1.296913 0.210 Uiso 1 1 calc R U . . .
H11D H 0.202159 0.595560 1.296764 0.210 Uiso 1 1 calc R U . . .
H11E H 0.203123 0.658006 1.270298 0.210 Uiso 1 1 calc R U . . .
C113 C 0.6654(4) 0.2264(6) 0.9038(4) 0.154(5) Uani 1 1 d D . . . .
H113 H 0.658640 0.239343 0.937721 0.185 Uiso 1 1 calc R U . . .
C114 C 0.6850(5) 0.1875(6) 0.8056(5) 0.163(5) Uani 1 1 d D . . . .
H114 H 0.692403 0.175972 0.771477 0.196 Uiso 1 1 calc R U . . .
C115 C 0.3004(9) 0.2555(9) 0.5621(6) 0.232(7) Uani 1 1 d . U . . .
C116 C 0.3949(11) 0.2493(16) 0.5419(8) 0.47(3) Uani 1 1 d . . . . .
H11F H 0.399484 0.256936 0.578620 0.559 Uiso 1 1 calc R U . . .
H11G H 0.423544 0.227134 0.528987 0.559 Uiso 1 1 calc R U . . .
H11H H 0.392450 0.285984 0.523260 0.559 Uiso 1 1 calc R U . . .
C117 C 0.7106(5) 0.1981(7) 0.8938(5) 0.173(6) Uani 1 1 d D . . . .
H117 H 0.734925 0.193469 0.920255 0.208 Uiso 1 1 calc R U . . .
C118 C 0.0378(6) 0.3790(9) 1.0650(6) 0.187(6) Uani 1 1 d . . . . .
H118 H 0.019230 0.360848 1.038279 0.224 Uiso 1 1 calc R U . . .
C119 C 0.4054(6) 0.3094(9) 0.3584(6) 0.173(6) Uani 1 1 d D . . . .
H119 H 0.390750 0.286192 0.332282 0.208 Uiso 1 1 calc R U . . .
C120 C 0.0876(5) 0.4330(7) 1.1403(6) 0.170(5) Uani 1 1 d . . . . .
H120 H 0.103884 0.451228 1.168503 0.204 Uiso 1 1 calc R U . . .
C121 C 0.2527(7) 0.2250(9) 0.5467(7) 0.224(7) Uani 1 1 d . U . . .
H12D H 0.224209 0.246683 0.561476 0.269 Uiso 1 1 calc R U . . .
H12E H 0.249573 0.227448 0.508818 0.269 Uiso 1 1 calc R U . . .
C122 C 0.4436(5) 0.8024(7) 0.5587(6) 0.175(5) Uani 1 1 d D . . . .
H122 H 0.472083 0.779538 0.550368 0.210 Uiso 1 1 calc R U . . .
C123 C 0.6411(7) 0.4163(8) 0.9102(8) 0.230(9) Uani 1 1 d D . . . .
H123 H 0.669885 0.437639 0.900117 0.277 Uiso 1 1 calc R U . . .
C124 C 0.4406(6) 0.8589(7) 0.5395(6) 0.184(6) Uani 1 1 d D . . . .
H124 H 0.467196 0.873151 0.518865 0.220 Uiso 1 1 calc R U . . .
C125 C 0.5655(3) 0.7127(6) 0.7789(3) 0.151(4) Uani 1 1 d D . . . .
H12A H 0.565820 0.750345 0.796192 0.181 Uiso 1 1 calc R U . . .
H12B H 0.557841 0.682317 0.803902 0.181 Uiso 1 1 calc R U . . .
H12C H 0.598538 0.705362 0.763752 0.181 Uiso 1 1 calc R U . . .
C126 C 0.3904(5) 0.3657(6) 0.3646(5) 0.144(4) Uani 1 1 d D . . . .
H126 H 0.366187 0.381211 0.341567 0.173 Uiso 1 1 calc R U . . .
C127 C 0.5563(5) 0.3560(7) 0.9344(6) 0.159(4) Uani 1 1 d D . . . .
H127 H 0.526410 0.336302 0.943741 0.190 Uiso 1 1 calc R U . . .
C130 C 0.5644(6) 0.4117(7) 0.9524(6) 0.176(6) Uani 1 1 d D . . . .
H130 H 0.539391 0.429579 0.972837 0.211 Uiso 1 1 calc R U . . .
C132 C 0.7195(4) 0.1768(6) 0.8451(6) 0.149(4) Uani 1 1 d D . . . .
C134 C 0.0637(6) 0.3806(9) 1.1476(6) 0.193(6) Uani 1 1 d . . . . .
H134 H 0.065007 0.363593 1.180811 0.232 Uiso 1 1 calc R U . . .
C135 C 0.2475(7) 0.1669(9) 0.5607(10) 0.251(10) Uani 1 1 d . . . . .
H13G H 0.231856 0.144550 0.532449 0.301 Uiso 1 1 calc R U . . .
H13H H 0.226126 0.163406 0.591618 0.301 Uiso 1 1 calc R U . . .
C136 C 0.3105(7) 0.2257(7) 0.6175(7) 0.238(8) Uani 1 1 d . . . . .
H13I H 0.330670 0.249601 0.641478 0.285 Uiso 1 1 calc R U . . .
H13J H 0.280017 0.210432 0.634371 0.285 Uiso 1 1 calc R U . . .
C137 C 0.2200(4) 0.4699(7) 0.5584(4) 0.182(6) Uani 1 1 d D . . . .
H13A H 0.219370 0.508843 0.573193 0.218 Uiso 1 1 calc R U . . .
H13B H 0.188019 0.462083 0.541106 0.218 Uiso 1 1 calc R U . . .
H13C H 0.225356 0.441451 0.585746 0.218 Uiso 1 1 calc R U . . .
C138 C 0.3465(5) 0.5641(7) 0.2058(4) 0.195(6) Uani 1 1 d D . . . .
H13D H 0.311430 0.576895 0.204815 0.234 Uiso 1 1 calc R U . . .
H13E H 0.368571 0.597202 0.199639 0.234 Uiso 1 1 calc R U . . .
H13F H 0.351909 0.534796 0.179228 0.234 Uiso 1 1 calc R U . . .
C139 C 0.0616(5) 0.4308(7) 1.0536(5) 0.178(6) Uani 1 1 d . . . . .
H139 H 0.060072 0.446473 1.019938 0.213 Uiso 1 1 calc R U . . .
C140 C 0.3359(8) 0.2011(13) 0.4863(6) 0.350(17) Uani 1 1 d . . . . .
H14D H 0.304473 0.179250 0.487656 0.420 Uiso 1 1 calc R U . . .
H14E H 0.331081 0.235903 0.465308 0.420 Uiso 1 1 calc R U . . .
H14F H 0.362176 0.177054 0.471034 0.420 Uiso 1 1 calc R U . . .
C141 C 0.0106(7) 0.2901(8) 1.1217(7) 0.298(12) Uani 1 1 d . . . . .
H14A H -0.005339 0.276756 1.089817 0.357 Uiso 1 1 calc R U . . .
H14B H 0.035226 0.261454 1.133185 0.357 Uiso 1 1 calc R U . . .
H14C H -0.015041 0.295187 1.148207 0.357 Uiso 1 1 calc R U . . .
C143 C 0.6349(6) 0.3599(7) 0.8923(5) 0.175(5) Uani 1 1 d D . . . .
H143 H 0.660756 0.342594 0.872506 0.211 Uiso 1 1 calc R U . . .
C149 C 0.3670(5) 0.8135(7) 0.5978(7) 0.223(9) Uani 1 1 d D . . . .
H149 H 0.340636 0.799678 0.618997 0.268 Uiso 1 1 calc R U . . .
C150 C 0.3630(6) 0.8684(7) 0.5770(7) 0.215(8) Uani 1 1 d D . . . .
H150 H 0.332864 0.889417 0.582148 0.258 Uiso 1 1 calc R U . . .
C151 C 0.3960(8) 0.9556(6) 0.5305(8) 0.283(11) Uani 1 1 d D . . . .
H15O H 0.364204 0.971900 0.542423 0.340 Uiso 1 1 calc R U . . .
H15P H 0.423919 0.978746 0.543971 0.340 Uiso 1 1 calc R U . . .
H15Q H 0.396791 0.956226 0.492814 0.340 Uiso 1 1 calc R U . . .
C152 C 0.3082(10) 0.0916(15) 0.5703(12) 0.40(2) Uani 1 1 d . . . . .
H15R H 0.282963 0.063961 0.562448 0.476 Uiso 1 1 calc R U . . .
H15S H 0.341440 0.079272 0.577507 0.476 Uiso 1 1 calc R U . . .
C153 C 0.4573(6) 0.2222(7) 0.3841(6) 0.227(7) Uani 1 1 d D . . . .
H15L H 0.438385 0.205939 0.355179 0.273 Uiso 1 1 calc R U . . .
H15M H 0.493326 0.219202 0.377143 0.273 Uiso 1 1 calc R U . . .
H15N H 0.449376 0.200613 0.415474 0.273 Uiso 1 1 calc R U . . .
C156 C 0.7694(4) 0.1452(8) 0.8348(7) 0.240(8) Uani 1 1 d D . . . .
H15C H 0.770498 0.132663 0.798887 0.288 Uiso 1 1 calc R U . . .
H15D H 0.797521 0.171459 0.841708 0.288 Uiso 1 1 calc R U . . .
H15E H 0.772014 0.111381 0.857375 0.288 Uiso 1 1 calc R U . . .
C157 C 0.4427(5) 0.2877(11) 0.7006(5) 0.337(16) Uani 1 1 d D . . . .
H15F H 0.449551 0.323094 0.681074 0.405 Uiso 1 1 calc R U . . .
H15G H 0.447146 0.254024 0.678266 0.405 Uiso 1 1 calc R U . . .
H15H H 0.408068 0.288695 0.713189 0.405 Uiso 1 1 calc R U . . .
C158 C 0.6142(6) 0.5014(7) 0.9635(7) 0.262(10) Uani 1 1 d D . . . .
H15I H 0.585452 0.511281 0.985197 0.315 Uiso 1 1 calc R U . . .
H15J H 0.644969 0.502411 0.984203 0.315 Uiso 1 1 calc R U . . .
H15K H 0.616784 0.529318 0.935372 0.315 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
S145 O3 1.447(7) . ?
S145 O13 1.413(6) . ?
S145 O155 1.410(8) . ?
S145 C29 1.761(8) . ?
S146 O1 1.430(6) . ?
S146 O8 1.459(6) . ?
S146 O10 1.451(6) . ?
S146 C24 1.780(8) . ?
S147 O2 1.449(5) . ?
S147 O4 1.474(7) . ?
S147 O6 1.453(6) . ?
S147 C21 1.759(8) . ?
S148 O17 1.430(8) . ?
S148 O20 1.442(8) . ?
S148 O154 1.334(8) . ?
S148 C47 1.768(8) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
N22 H22C 0.9000 . ?
N22 C96 1.530(10) . ?
N31 H31A 0.9000 . ?
N31 H31B 0.9000 . ?
N31 H31C 0.9000 . ?
N31 C85 1.504(9) . ?
N35 H35A 0.9000 . ?
N35 H35B 0.9000 . ?
N35 H35C 0.9000 . ?
N35 C73 1.463(9) . ?
N43 H43A 0.9000 . ?
N43 H43B 0.9000 . ?
N43 H43C 0.9000 . ?
N43 C57 1.507(10) . ?
C5 C11 1.554(10) . ?
C5 C25 1.518(9) . ?
C5 C27 1.496(10) . ?
C5 C28 1.553(10) . ?
C7 C16 1.550(9) . ?
C7 C26 1.506(10) . ?
C7 C28 1.545(10) . ?
C7 C37 1.550(10) . ?
C9 C19 1.482(11) . ?
C9 C33 1.374(11) . ?
C9 C36 1.384(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C19 1.531(9) . ?
C12 C14 1.426(9) . ?
C12 C18 1.382(10) . ?
C12 C34 1.536(11) . ?
C14 H14 0.9400 . ?
C14 C23 1.352(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C19 1.516(10) . ?
C15 C34 1.529(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C19 1.551(10) . ?
C18 H18 0.9400 . ?
C18 C30 1.382(9) . ?
C21 C32 1.373(10) . ?
C21 C41 1.347(11) . ?
C23 H23 0.9400 . ?
C23 C24 1.334(11) . ?
C24 C30 1.383(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C34 1.488(9) . ?
C26 C48 1.416(12) . ?
C26 C61 1.374(11) . ?
C27 C45 1.346(10) . ?
C27 C68 1.383(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C42 1.310(11) . ?
C29 C44 1.382(13) . ?
C30 H30 0.9400 . ?
C32 H32 0.9400 . ?
C32 C36 1.376(10) . ?
C33 H33 0.9400 . ?
C33 C41 1.390(12) . ?
C34 C37 1.525(10) . ?
C36 H36 0.9400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38 0.9400 . ?
C38 C59 1.289(15) . ?
C38 C82 1.355(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C39 C86 1.591(19) . ?
C40 C57 1.532(11) . ?
C40 C66 1.376(11) . ?
C40 C84 1.390(11) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C42 C61 1.373(12) . ?
C44 H44 0.9400 . ?
C44 C48 1.383(13) . ?
C45 H45 0.9400 . ?
C45 C46 1.368(11) . ?
C46 H46 0.9400 . ?
C46 C47 1.330(12) . ?
C47 C76 1.357(12) . ?
C48 H48 0.9400 . ?
C49 C69 1.445(17) . ?
C49 C77 1.331(16) . ?
C49 C137 1.552(14) . ?
C50 C60 1.371(11) . ?
C50 C67 1.357(11) . ?
C50 C85 1.483(11) . ?
C51 C53 1.387(13) . ?
C51 C72 1.384(13) . ?
C51 C85 1.603(12) . ?
C52 C56 1.375(12) . ?
C52 C95 1.352(12) . ?
C52 C125 1.521(9) . ?
C53 H53 0.9400 . ?
C53 C69 1.410(13) . ?
C54 H54 0.9400 . ?
C54 C58 1.382(11) . ?
C54 C94 1.398(12) . ?
C55 C63 1.381(16) . ?
C55 C75 1.363(14) . ?
C55 C157 1.533(13) . ?
C56 H56 0.9400 . ?
C56 C66 1.399(12) . ?
C57 C58 1.529(13) . ?
C57 C65 1.482(14) . ?
C58 C88 1.392(11) . ?
C59 C119 1.410(18) . ?
C59 C153 1.517(15) . ?
C60 H60 0.9400 . ?
C60 C102 1.374(12) . ?
C61 H61 0.9400 . ?
C62 C73 1.517(13) . ?
C62 C91 1.370(14) . ?
C62 C105 1.377(16) . ?
C63 H63 0.9400 . ?
C63 C110 1.394(13) . ?
C64 C92 1.63(3) . ?
C64 C115 1.73(3) . ?
C64 C116 1.42(3) . ?
C64 C140 1.33(2) . ?
C65 C122 1.363(14) . ?
C65 C149 1.336(14) . ?
C66 H66 0.9400 . ?
C67 H67 0.9400 . ?
C67 C74 1.356(13) . ?
C68 H68 0.9400 . ?
C68 C76 1.316(12) . ?
C69 H69 0.9400 . ?
C70 C82 1.419(12) . ?
C70 C85 1.533(13) . ?
C70 C126 1.351(13) . ?
C71 H71 0.9400 . ?
C71 C107 1.378(11) . ?
C71 C114 1.385(12) . ?
C72 H72 0.9400 . ?
C72 C77 1.399(16) . ?
C73 C81 1.508(14) . ?
C73 C89 1.532(12) . ?
C74 H74 0.9400 . ?
C74 C83 1.376(15) . ?
C75 H75 0.9400 . ?
C75 C97 1.393(12) . ?
C76 H76 0.9400 . ?
C77 H77 0.9400 . ?
C78 H78 0.9400 . ?
C78 C79 1.362(13) . ?
C78 C80 1.329(14) . ?
C79 H79 0.9400 . ?
C79 C89 1.352(11) . ?
C80 C101 1.382(15) . ?
C80 C112 1.533(15) . ?
C81 C120 1.374(16) . ?
C81 C139 1.382(15) . ?
C82 H82 0.9400 . ?
C83 C102 1.420(14) . ?
C83 C138 1.548(12) . ?
C84 H84 0.9400 . ?
C84 C95 1.385(10) . ?
C86 C99 1.40(2) . ?
C86 C108 1.35(2) . ?
C87 C90 1.532(11) . ?
C87 C94 1.387(12) . ?
C87 C106 1.378(12) . ?
C88 H88 0.9400 . ?
C88 C106 1.368(12) . ?
C89 C100 1.389(13) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91 0.9400 . ?
C91 C108 1.377(17) . ?
C92 C93 1.46(2) . ?
C92 C136 1.56(2) . ?
C93 C135 1.43(2) . ?
C93 C152 1.27(3) . ?
C94 H94 0.9400 . ?
C95 H95 0.9400 . ?
C96 C98 1.543(11) . ?
C96 C107 1.520(12) . ?
C96 C109 1.532(14) . ?
C97 H97 0.9400 . ?
C97 C98 1.372(12) . ?
C98 C110 1.361(13) . ?
C99 H99 0.9400 . ?
C99 C105 1.45(2) . ?
C100 H100 0.9400 . ?
C100 C101 1.388(14) . ?
C101 H101 0.9400 . ?
C102 H102 0.9400 . ?
C103 C123 1.344(15) . ?
C103 C130 1.345(15) . ?
C103 C158 1.491(15) . ?
C104 C124 1.343(16) . ?
C104 C150 1.364(16) . ?
C104 C151 1.498(13) . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C107 C113 1.362(11) . ?
C108 H108 0.9400 . ?
C109 C127 1.381(13) . ?
C109 C143 1.394(13) . ?
C110 H110 0.9400 . ?
C111 C118 1.333(18) . ?
C111 C134 1.305(19) . ?
C111 C141 1.64(2) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C113 H113 0.9400 . ?
C113 C117 1.382(13) . ?
C114 H114 0.9400 . ?
C114 C132 1.385(13) . ?
C115 C121 1.49(2) . ?
C115 C136 1.60(2) . ?
C116 H11F 0.9700 . ?
C116 H11G 0.9700 . ?
C116 H11H 0.9700 . ?
C117 H117 0.9400 . ?
C117 C132 1.368(13) . ?
C118 H118 0.9400 . ?
C118 C139 1.373(18) . ?
C119 H119 0.9400 . ?
C119 C126 1.359(17) . ?
C120 H120 0.9400 . ?
C120 C134 1.370(17) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 C135 1.38(2) . ?
C122 H122 0.9400 . ?
C122 C124 1.388(15) . ?
C123 H123 0.9400 . ?
C123 C143 1.381(15) . ?
C124 H124 0.9400 . ?
C125 H12A 0.9700 . ?
C125 H12B 0.9700 . ?
C125 H12C 0.9700 . ?
C126 H126 0.9400 . ?
C127 H127 0.9400 . ?
C127 C130 1.374(14) . ?
C130 H130 0.9400 . ?
C132 C156 1.527(13) . ?
C134 H134 0.9400 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C137 H13A 0.9700 . ?
C137 H13B 0.9700 . ?
C137 H13C 0.9700 . ?
C138 H13D 0.9700 . ?
C138 H13E 0.9700 . ?
C138 H13F 0.9700 . ?
C139 H139 0.9400 . ?
C140 H14D 0.9700 . ?
C140 H14E 0.9700 . ?
C140 H14F 0.9700 . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 H14C 0.9700 . ?
C143 H143 0.9400 . ?
C149 H149 0.9400 . ?
C149 C150 1.370(15) . ?
C150 H150 0.9400 . ?
C151 H15O 0.9700 . ?
C151 H15P 0.9700 . ?
C151 H15Q 0.9700 . ?
C152 H15R 0.9400 . ?
C152 H15S 0.9400 . ?
C153 H15L 0.9700 . ?
C153 H15M 0.9700 . ?
C153 H15N 0.9700 . ?
C156 H15C 0.9700 . ?
C156 H15D 0.9700 . ?
C156 H15E 0.9700 . ?
C157 H15F 0.9700 . ?
C157 H15G 0.9700 . ?
C157 H15H 0.9700 . ?
C158 H15I 0.9700 . ?
C158 H15J 0.9700 . ?
C158 H15K 0.9700 . ?

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
O3 S145 C29 108.7(5) . . ?
O13 S145 O3 113.3(5) . . ?
O13 S145 C29 104.9(4) . . ?
O155 S145 O3 110.9(5) . . ?
O155 S145 O13 114.3(6) . . ?
O155 S145 C29 103.9(5) . . ?
O1 S146 O8 112.9(4) . . ?
O1 S146 O10 109.7(4) . . ?
O1 S146 C24 105.7(3) . . ?
O8 S146 C24 107.1(4) . . ?
O10 S146 O8 114.8(4) . . ?
O10 S146 C24 106.0(5) . . ?
O2 S147 O4 114.8(4) . . ?
O2 S147 O6 111.9(3) . . ?
O2 S147 C21 104.6(3) . . ?
O4 S147 C21 106.0(4) . . ?
O6 S147 O4 111.1(3) . . ?
O6 S147 C21 107.8(4) . . ?
O17 S148 O20 107.9(5) . . ?
O17 S148 C47 106.7(4) . . ?
O20 S148 C47 109.4(5) . . ?
O154 S148 O17 116.7(7) . . ?
O154 S148 O20 109.5(6) . . ?
O154 S148 C47 106.4(4) . . ?
H22A N22 H22B 109.5 . . ?
H22A N22 H22C 109.5 . . ?
H22B N22 H22C 109.5 . . ?
C96 N22 H22A 109.5 . . ?
C96 N22 H22B 109.5 . . ?
C96 N22 H22C 109.5 . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C85 N31 H31A 109.5 . . ?
C85 N31 H31B 109.5 . . ?
C85 N31 H31C 109.5 . . ?
H35A N35 H35B 109.5 . . ?
H35A N35 H35C 109.5 . . ?
H35B N35 H35C 109.5 . . ?
C73 N35 H35A 109.5 . . ?
C73 N35 H35B 109.5 . . ?
C73 N35 H35C 109.5 . . ?
H43A N43 H43B 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
C57 N43 H43A 109.5 . . ?
C57 N43 H43B 109.5 . . ?
C57 N43 H43C 109.5 . . ?
C25 C5 C11 108.2(5) . . ?
C25 C5 C28 106.6(5) . . ?
C27 C5 C11 106.5(6) . . ?
C27 C5 C25 118.1(7) . . ?
C27 C5 C28 109.7(6) . . ?
C28 C5 C11 107.2(6) . . ?
C16 C7 C37 107.7(5) . . ?
C26 C7 C16 115.0(7) . . ?
C26 C7 C28 107.2(6) . . ?
C26 C7 C37 111.1(6) . . ?
C28 C7 C16 108.6(6) . . ?
C28 C7 C37 106.9(6) . . ?
C33 C9 C19 121.4(9) . . ?
C33 C9 C36 114.1(8) . . ?
C36 C9 C19 124.2(7) . . ?
C5 C11 H11A 109.1 . . ?
C5 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C19 C11 C5 112.4(6) . . ?
C19 C11 H11A 109.1 . . ?
C19 C11 H11B 109.1 . . ?
C14 C12 C34 118.8(8) . . ?
C18 C12 C14 116.6(7) . . ?
C18 C12 C34 124.3(6) . . ?
C12 C14 H14 118.8 . . ?
C23 C14 C12 122.4(9) . . ?
C23 C14 H14 118.8 . . ?
H15A C15 H15B 107.9 . . ?
C19 C15 H15A 109.1 . . ?
C19 C15 H15B 109.1 . . ?
C19 C15 C34 112.4(6) . . ?
C34 C15 H15A 109.1 . . ?
C34 C15 H15B 109.1 . . ?
C7 C16 H16A 109.3 . . ?
C7 C16 H16B 109.3 . . ?
C7 C16 C19 111.7(6) . . ?
H16A C16 H16B 107.9 . . ?
C19 C16 H16A 109.3 . . ?
C19 C16 H16B 109.3 . . ?
C12 C18 H18 119.7 . . ?
C12 C18 C30 120.6(7) . . ?
C30 C18 H18 119.7 . . ?
C9 C19 C11 107.6(6) . . ?
C9 C19 C15 111.0(6) . . ?
C9 C19 C16 113.6(7) . . ?
C11 C19 C16 106.7(5) . . ?
C15 C19 C11 109.1(7) . . ?
C15 C19 C16 108.7(6) . . ?
C32 C21 S147 122.2(8) . . ?
C41 C21 S147 118.1(7) . . ?
C41 C21 C32 119.7(8) . . ?
C14 C23 H23 120.6 . . ?
C24 C23 C14 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 S146 120.2(7) . . ?
C23 C24 C30 122.4(7) . . ?
C30 C24 S146 117.2(9) . . ?
C5 C25 H25A 108.7 . . ?
C5 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C34 C25 C5 114.3(6) . . ?
C34 C25 H25A 108.7 . . ?
C34 C25 H25B 108.7 . . ?
C48 C26 C7 120.5(9) . . ?
C61 C26 C7 124.1(8) . . ?
C61 C26 C48 115.4(9) . . ?
C45 C27 C5 122.9(7) . . ?
C45 C27 C68 112.9(7) . . ?
C68 C27 C5 124.1(9) . . ?
C5 C28 H28A 109.2 . . ?
C5 C28 H28B 109.2 . . ?
C7 C28 C5 112.0(6) . . ?
C7 C28 H28A 109.2 . . ?
C7 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C42 C29 S145 124.1(9) . . ?
C42 C29 C44 119.3(8) . . ?
C44 C29 S145 116.6(8) . . ?
C18 C30 C24 119.1(8) . . ?
C18 C30 H30 120.5 . . ?
C24 C30 H30 120.5 . . ?
C21 C32 H32 119.2 . . ?
C21 C32 C36 121.7(9) . . ?
C36 C32 H32 119.2 . . ?
C9 C33 H33 116.9 . . ?
C9 C33 C41 126.2(9) . . ?
C41 C33 H33 116.9 . . ?
C15 C34 C12 108.2(5) . . ?
C25 C34 C12 113.8(7) . . ?
C25 C34 C15 108.8(6) . . ?
C25 C34 C37 108.3(6) . . ?
C37 C34 C12 109.6(6) . . ?
C37 C34 C15 108.0(6) . . ?
C9 C36 H36 119.4 . . ?
C32 C36 C9 121.2(8) . . ?
C32 C36 H36 119.4 . . ?
C7 C37 H37A 109.2 . . ?
C7 C37 H37B 109.2 . . ?
C34 C37 C7 112.1(6) . . ?
C34 C37 H37A 109.2 . . ?
C34 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C59 C38 H38 119.0 . . ?
C59 C38 C82 122.0(12) . . ?
C82 C38 H38 119.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C86 C39 H39A 109.5 . . ?
C86 C39 H39B 109.5 . . ?
C86 C39 H39C 109.5 . . ?
C66 C40 C57 122.6(9) . . ?
C66 C40 C84 116.6(7) . . ?
C84 C40 C57 120.8(9) . . ?
C21 C41 C33 117.1(9) . . ?
C21 C41 H41 121.5 . . ?
C33 C41 H41 121.5 . . ?
C29 C42 H42 118.6 . . ?
C29 C42 C61 122.7(10) . . ?
C61 C42 H42 118.6 . . ?
C29 C44 H44 120.3 . . ?
C29 C44 C48 119.4(9) . . ?
C48 C44 H44 120.3 . . ?
C27 C45 H45 118.6 . . ?
C27 C45 C46 122.8(8) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(10) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 S148 123.0(9) . . ?
C46 C47 C76 118.3(8) . . ?
C76 C47 S148 118.6(8) . . ?
C26 C48 H48 119.2 . . ?
C44 C48 C26 121.5(10) . . ?
C44 C48 H48 119.2 . . ?
C69 C49 C137 116.3(16) . . ?
C77 C49 C69 120.4(12) . . ?
C77 C49 C137 123.2(16) . . ?
C60 C50 C85 125.2(8) . . ?
C67 C50 C60 115.7(8) . . ?
C67 C50 C85 119.0(8) . . ?
C53 C51 C85 117.9(10) . . ?
C72 C51 C53 120.4(9) . . ?
C72 C51 C85 121.6(10) . . ?
C56 C52 C125 120.3(11) . . ?
C95 C52 C56 116.0(7) . . ?
C95 C52 C125 123.1(11) . . ?
C51 C53 H53 119.8 . . ?
C51 C53 C69 120.5(11) . . ?
C69 C53 H53 119.8 . . ?
C58 C54 H54 118.1 . . ?
C58 C54 C94 123.8(9) . . ?
C94 C54 H54 118.1 . . ?
C63 C55 C157 122.5(15) . . ?
C75 C55 C63 118.4(10) . . ?
C75 C55 C157 119.1(14) . . ?
C52 C56 H56 118.6 . . ?
C52 C56 C66 122.9(10) . . ?
C66 C56 H56 118.6 . . ?
N43 C57 C40 106.7(7) . . ?
N43 C57 C58 104.8(8) . . ?
C58 C57 C40 113.2(7) . . ?
C65 C57 N43 108.6(7) . . ?
C65 C57 C40 111.6(8) . . ?
C65 C57 C58 111.5(9) . . ?
C54 C58 C57 122.8(8) . . ?
C54 C58 C88 115.9(10) . . ?
C88 C58 C57 120.9(8) . . ?
C38 C59 C119 118.7(12) . . ?
C38 C59 C153 123.2(16) . . ?
C119 C59 C153 118.0(16) . . ?
C50 C60 H60 118.3 . . ?
C50 C60 C102 123.5(9) . . ?
C102 C60 H60 118.3 . . ?
C26 C61 C42 121.5(9) . . ?
C26 C61 H61 119.2 . . ?
C42 C61 H61 119.2 . . ?
C91 C62 C73 120.9(12) . . ?
C91 C62 C105 116.7(12) . . ?
C105 C62 C73 122.3(13) . . ?
C55 C63 H63 120.1 . . ?
C55 C63 C110 119.8(13) . . ?
C110 C63 H63 120.1 . . ?
C92 C64 C115 80.0(13) . . ?
C116 C64 C92 105.8(19) . . ?
C116 C64 C115 108(3) . . ?
C140 C64 C92 127(3) . . ?
C140 C64 C115 109(2) . . ?
C140 C64 C116 120(2) . . ?
C122 C65 C57 117.9(12) . . ?
C149 C65 C57 127.1(12) . . ?
C149 C65 C122 115.1(12) . . ?
C40 C66 C56 120.1(10) . . ?
C40 C66 H66 119.9 . . ?
C56 C66 H66 119.9 . . ?
C50 C67 H67 117.4 . . ?
C74 C67 C50 125.2(9) . . ?
C74 C67 H67 117.4 . . ?
C27 C68 H68 117.2 . . ?
C76 C68 C27 125.6(10) . . ?
C76 C68 H68 117.2 . . ?
C49 C69 H69 121.3 . . ?
C53 C69 C49 117.4(12) . . ?
C53 C69 H69 121.3 . . ?
C82 C70 C85 124.3(9) . . ?
C126 C70 C82 115.2(11) . . ?
C126 C70 C85 120.4(10) . . ?
C107 C71 H71 120.1 . . ?
C107 C71 C114 119.8(10) . . ?
C114 C71 H71 120.1 . . ?
C51 C72 H72 120.4 . . ?
C51 C72 C77 119.3(12) . . ?
C77 C72 H72 120.4 . . ?
N35 C73 C62 107.9(8) . . ?
N35 C73 C81 107.8(7) . . ?
N35 C73 C89 109.8(7) . . ?
C62 C73 C89 110.6(7) . . ?
C81 C73 C62 109.4(9) . . ?
C81 C73 C89 111.2(7) . . ?
C67 C74 H74 120.8 . . ?
C67 C74 C83 118.3(10) . . ?
C83 C74 H74 120.8 . . ?
C55 C75 H75 119.3 . . ?
C55 C75 C97 121.4(12) . . ?
C97 C75 H75 119.3 . . ?
C47 C76 H76 120.4 . . ?
C68 C76 C47 119.2(9) . . ?
C68 C76 H76 120.4 . . ?
C49 C77 C72 121.9(14) . . ?
C49 C77 H77 119.0 . . ?
C72 C77 H77 119.0 . . ?
C79 C78 H78 117.4 . . ?
C80 C78 H78 117.4 . . ?
C80 C78 C79 125.3(10) . . ?
C78 C79 H79 119.6 . . ?
C89 C79 C78 120.7(10) . . ?
C89 C79 H79 119.6 . . ?
C78 C80 C101 114.9(10) . . ?
C78 C80 C112 125.0(13) . . ?
C101 C80 C112 120.1(14) . . ?
C120 C81 C73 124.2(11) . . ?
C120 C81 C139 115.8(13) . . ?
C139 C81 C73 120.0(11) . . ?
C38 C82 C70 121.7(10) . . ?
C38 C82 H82 119.2 . . ?
C70 C82 H82 119.2 . . ?
C74 C83 C102 119.4(9) . . ?
C74 C83 C138 122.1(11) . . ?
C102 C83 C138 118.4(11) . . ?
C40 C84 H84 119.2 . . ?
C95 C84 C40 121.6(9) . . ?
C95 C84 H84 119.2 . . ?
N31 C85 C51 105.9(7) . . ?
N31 C85 C70 108.6(7) . . ?
C50 C85 N31 109.4(7) . . ?
C50 C85 C51 113.0(7) . . ?
C50 C85 C70 111.5(8) . . ?
C70 C85 C51 108.2(8) . . ?
C99 C86 C39 116(2) . . ?
C108 C86 C39 120(2) . . ?
C108 C86 C99 124.0(17) . . ?
C94 C87 C90 121.3(10) . . ?
C106 C87 C90 121.2(10) . . ?
C106 C87 C94 117.5(10) . . ?
C58 C88 H88 119.7 . . ?
C106 C88 C58 120.6(9) . . ?
C106 C88 H88 119.7 . . ?
C79 C89 C73 124.6(10) . . ?
C79 C89 C100 116.8(9) . . ?
C100 C89 C73 118.6(8) . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C62 C91 H91 117.6 . . ?
C62 C91 C108 124.9(14) . . ?
C108 C91 H91 117.6 . . ?
C93 C92 C64 98.3(16) . . ?
C93 C92 C136 94.1(16) . . ?
C136 C92 C64 97.1(19) . . ?
C135 C93 C92 128.2(18) . . ?
C152 C93 C92 109(2) . . ?
C152 C93 C135 122(3) . . ?
C54 C94 H94 120.8 . . ?
C87 C94 C54 118.5(10) . . ?
C87 C94 H94 120.8 . . ?
C52 C95 C84 122.3(9) . . ?
C52 C95 H95 118.9 . . ?
C84 C95 H95 118.9 . . ?
N22 C96 C98 105.7(7) . . ?
N22 C96 C109 106.7(7) . . ?
C107 C96 N22 104.8(6) . . ?
C107 C96 C98 114.8(7) . . ?
C107 C96 C109 113.0(7) . . ?
C109 C96 C98 111.0(8) . . ?
C75 C97 H97 119.9 . . ?
C98 C97 C75 120.2(11) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 C96 122.5(9) . . ?
C110 C98 C96 119.0(10) . . ?
C110 C98 C97 118.5(9) . . ?
C86 C99 H99 122.6 . . ?
C86 C99 C105 114.8(18) . . ?
C105 C99 H99 122.6 . . ?
C89 C100 H100 119.8 . . ?
C101 C100 C89 120.3(10) . . ?
C101 C100 H100 119.8 . . ?
C80 C101 C100 121.9(11) . . ?
C80 C101 H101 119.0 . . ?
C100 C101 H101 119.0 . . ?
C60 C102 C83 117.8(9) . . ?
C60 C102 H102 121.1 . . ?
C83 C102 H102 121.1 . . ?
C123 C103 C130 117.8(14) . . ?
C123 C103 C158 122.6(17) . . ?
C130 C103 C158 119.6(17) . . ?
C124 C104 C150 114.5(13) . . ?
C124 C104 C151 124.7(17) . . ?
C150 C104 C151 120.7(17) . . ?
C62 C105 C99 122.0(15) . . ?
C62 C105 H105 119.0 . . ?
C99 C105 H105 119.0 . . ?
C87 C106 H106 118.3 . . ?
C88 C106 C87 123.3(10) . . ?
C88 C106 H106 118.3 . . ?
C71 C107 C96 120.7(8) . . ?
C113 C107 C71 119.3(10) . . ?
C113 C107 C96 120.0(8) . . ?
C86 C108 C91 116.5(15) . . ?
C86 C108 H108 121.7 . . ?
C91 C108 H108 121.7 . . ?
C127 C109 C96 123.4(12) . . ?
C127 C109 C143 115.5(12) . . ?
C143 C109 C96 120.9(12) . . ?
C63 C110 H110 119.2 . . ?
C98 C110 C63 121.6(12) . . ?
C98 C110 H110 119.2 . . ?
C118 C111 C141 122.0(17) . . ?
C134 C111 C118 115.8(15) . . ?
C134 C111 C141 122.2(16) . . ?
C80 C112 H11C 109.5 . . ?
C80 C112 H11D 109.5 . . ?
C80 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C107 C113 H113 119.2 . . ?
C107 C113 C117 121.6(10) . . ?
C117 C113 H113 119.2 . . ?
C71 C114 H114 120.0 . . ?
C132 C114 C71 120.1(11) . . ?
C132 C114 H114 120.0 . . ?
C121 C115 C64 106.4(16) . . ?
C121 C115 C136 100.1(16) . . ?
C136 C115 C64 91.6(15) . . ?
C64 C116 H11F 109.5 . . ?
C64 C116 H11G 109.5 . . ?
C64 C116 H11H 109.5 . . ?
H11F C116 H11G 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C117 H117 120.4 . . ?
C132 C117 C113 119.3(10) . . ?
C132 C117 H117 120.4 . . ?
C111 C118 H118 117.7 . . ?
C111 C118 C139 124.6(14) . . ?
C139 C118 H118 117.7 . . ?
C59 C119 H119 120.1 . . ?
C126 C119 C59 119.9(13) . . ?
C126 C119 H119 120.1 . . ?
C81 C120 H120 119.5 . . ?
C134 C120 C81 121.0(13) . . ?
C134 C120 H120 119.5 . . ?
C115 C121 H12D 107.9 . . ?
C115 C121 H12E 107.9 . . ?
H12D C121 H12E 107.2 . . ?
C135 C121 C115 117.7(18) . . ?
C135 C121 H12D 107.9 . . ?
C135 C121 H12E 107.9 . . ?
C65 C122 H122 118.9 . . ?
C65 C122 C124 122.3(13) . . ?
C124 C122 H122 118.9 . . ?
C103 C123 H123 119.1 . . ?
C103 C123 C143 121.7(15) . . ?
C143 C123 H123 119.1 . . ?
C104 C124 C122 122.3(15) . . ?
C104 C124 H124 118.8 . . ?
C122 C124 H124 118.8 . . ?
C52 C125 H12A 109.5 . . ?
C52 C125 H12B 109.5 . . ?
C52 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C70 C126 C119 122.4(12) . . ?
C70 C126 H126 118.8 . . ?
C119 C126 H126 118.8 . . ?
C109 C127 H127 119.3 . . ?
C130 C127 C109 121.4(13) . . ?
C130 C127 H127 119.3 . . ?
C103 C130 C127 122.2(14) . . ?
C103 C130 H130 118.9 . . ?
C127 C130 H130 118.9 . . ?
C114 C132 C156 121.5(13) . . ?
C117 C132 C114 119.8(10) . . ?
C117 C132 C156 118.6(13) . . ?
C111 C134 C120 123.8(15) . . ?
C111 C134 H134 118.1 . . ?
C120 C134 H134 118.1 . . ?
C93 C135 H13G 110.4 . . ?
C93 C135 H13H 110.4 . . ?
C121 C135 C93 106.5(18) . . ?
C121 C135 H13G 110.4 . . ?
C121 C135 H13H 110.4 . . ?
H13G C135 H13H 108.6 . . ?
C92 C136 C115 86.2(15) . . ?
C92 C136 H13I 114.3 . . ?
C92 C136 H13J 114.3 . . ?
C115 C136 H13I 114.3 . . ?
C115 C136 H13J 114.3 . . ?
H13I C136 H13J 111.4 . . ?
C49 C137 H13A 109.5 . . ?
C49 C137 H13B 109.5 . . ?
C49 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C83 C138 H13D 109.5 . . ?
C83 C138 H13E 109.5 . . ?
C83 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C81 C139 H139 120.5 . . ?
C118 C139 C81 119.1(13) . . ?
C118 C139 H139 120.5 . . ?
C64 C140 H14D 109.5 . . ?
C64 C140 H14E 109.5 . . ?
C64 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C111 C141 H14A 109.5 . . ?
C111 C141 H14B 109.5 . . ?
C111 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C109 C143 H143 119.4 . . ?
C123 C143 C109 121.1(13) . . ?
C123 C143 H143 119.4 . . ?
C65 C149 H149 118.7 . . ?
C65 C149 C150 122.6(14) . . ?
C150 C149 H149 118.7 . . ?
C104 C150 C149 122.9(14) . . ?
C104 C150 H150 118.5 . . ?
C149 C150 H150 118.5 . . ?
C104 C151 H15O 109.5 . . ?
C104 C151 H15P 109.5 . . ?
C104 C151 H15Q 109.5 . . ?
H15O C151 H15P 109.5 . . ?
H15O C151 H15Q 109.5 . . ?
H15P C151 H15Q 109.5 . . ?
C93 C152 H15R 120.0 . . ?
C93 C152 H15S 120.0 . . ?
H15R C152 H15S 120.0 . . ?
C59 C153 H15L 109.5 . . ?
C59 C153 H15M 109.5 . . ?
C59 C153 H15N 109.5 . . ?
H15L C153 H15M 109.5 . . ?
H15L C153 H15N 109.5 . . ?
H15M C153 H15N 109.5 . . ?
C132 C156 H15C 109.5 . . ?
C132 C156 H15D 109.5 . . ?
C132 C156 H15E 109.5 . . ?
H15C C156 H15D 109.5 . . ?
H15C C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C55 C157 H15F 109.5 . . ?
C55 C157 H15G 109.5 . . ?
C55 C157 H15H 109.5 . . ?
H15F C157 H15G 109.5 . . ?
H15F C157 H15H 109.5 . . ?
H15G C157 H15H 109.5 . . ?
C103 C158 H15I 109.5 . . ?
C103 C158 H15J 109.5 . . ?
C103 C158 H15K 109.5 . . ?
H15I C158 H15J 109.5 . . ?
H15I C158 H15K 109.5 . . ?
H15J C158 H15K 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
S145 C29 C42 C61 -178.0(6) . . . . ?
S145 C29 C44 C48 176.9(7) . . . . ?
S146 C24 C30 C18 171.8(6) . . . . ?
S147 C21 C32 C36 -174.5(5) . . . . ?
S147 C21 C41 C33 175.5(6) . . . . ?
S148 C47 C76 C68 179.9(8) . . . . ?
O1 S146 C24 C23 84.6(8) . . . . ?
O1 S146 C24 C30 -90.4(7) . . . . ?
O2 S147 C21 C32 85.1(6) . . . . ?
O2 S147 C21 C41 -92.9(6) . . . . ?
O3 S145 C29 C42 -146.1(6) . . . . ?
O3 S145 C29 C44 33.4(7) . . . . ?
O4 S147 C21 C32 -36.6(6) . . . . ?
O4 S147 C21 C41 145.5(6) . . . . ?
O6 S147 C21 C32 -155.7(5) . . . . ?
O6 S147 C21 C41 26.4(7) . . . . ?
O8 S146 C24 C23 -154.8(7) . . . . ?
O8 S146 C24 C30 30.2(7) . . . . ?
O10 S146 C24 C23 -31.8(8) . . . . ?
O10 S146 C24 C30 153.2(6) . . . . ?
O13 S145 C29 C42 92.4(8) . . . . ?
O13 S145 C29 C44 -88.1(7) . . . . ?
O17 S148 C47 C46 31.8(9) . . . . ?
O17 S148 C47 C76 -144.8(8) . . . . ?
O20 S148 C47 C46 148.3(8) . . . . ?
O20 S148 C47 C76 -28.4(9) . . . . ?
O154 S148 C47 C46 -93.4(10) . . . . ?
O154 S148 C47 C76 89.9(10) . . . . ?
O155 S145 C29 C42 -28.0(8) . . . . ?
O155 S145 C29 C44 151.5(7) . . . . ?
N22 C96 C98 C97 -28.0(12) . . . . ?
N22 C96 C98 C110 156.1(9) . . . . ?
N22 C96 C107 C71 117.9(9) . . . . ?
N22 C96 C107 C113 -61.2(9) . . . . ?
N22 C96 C109 C127 -40.4(12) . . . . ?
N22 C96 C109 C143 143.7(10) . . . . ?
N35 C73 C81 C120 -125.0(11) . . . . ?
N35 C73 C81 C139 51.2(13) . . . . ?
N35 C73 C89 C79 -131.8(9) . . . . ?
N35 C73 C89 C100 49.7(10) . . . . ?
N43 C57 C58 C54 134.4(9) . . . . ?
N43 C57 C58 C88 -52.6(12) . . . . ?
N43 C57 C65 C122 -43.3(12) . . . . ?
N43 C57 C65 C149 137.6(12) . . . . ?
C5 C11 C19 C9 -176.3(6) . . . . ?
C5 C11 C19 C15 -55.8(8) . . . . ?
C5 C11 C19 C16 61.4(8) . . . . ?
C5 C25 C34 C12 178.5(6) . . . . ?
C5 C25 C34 C15 57.7(8) . . . . ?
C5 C25 C34 C37 -59.5(8) . . . . ?
C5 C27 C45 C46 178.8(8) . . . . ?
C5 C27 C68 C76 -177.7(10) . . . . ?
C7 C16 C19 C9 -178.5(5) . . . . ?
C7 C16 C19 C11 -60.0(8) . . . . ?
C7 C16 C19 C15 57.5(7) . . . . ?
C7 C26 C48 C44 179.9(8) . . . . ?
C7 C26 C61 C42 179.1(7) . . . . ?
C9 C33 C41 C21 0.0(13) . . . . ?
C11 C5 C25 C34 -56.1(8) . . . . ?
C11 C5 C27 C45 -109.9(9) . . . . ?
C11 C5 C27 C68 65.8(10) . . . . ?
C11 C5 C28 C7 57.5(7) . . . . ?
C12 C14 C23 C24 -0.1(12) . . . . ?
C12 C18 C30 C24 3.2(11) . . . . ?
C12 C34 C37 C7 -177.1(6) . . . . ?
C14 C12 C18 C30 -1.8(9) . . . . ?
C14 C12 C34 C15 -59.2(8) . . . . ?
C14 C12 C34 C25 179.7(6) . . . . ?
C14 C12 C34 C37 58.3(8) . . . . ?
C14 C23 C24 S146 -173.2(6) . . . . ?
C14 C23 C24 C30 1.5(13) . . . . ?
C15 C34 C37 C7 -59.5(7) . . . . ?
C16 C7 C26 C48 176.4(7) . . . . ?
C16 C7 C26 C61 -5.5(9) . . . . ?
C16 C7 C28 C5 -57.4(8) . . . . ?
C16 C7 C37 C34 58.5(7) . . . . ?
C18 C12 C14 C23 0.2(9) . . . . ?
C18 C12 C34 C15 114.3(7) . . . . ?
C18 C12 C34 C25 -6.8(10) . . . . ?
C18 C12 C34 C37 -128.2(7) . . . . ?
C19 C9 C33 C41 -172.6(8) . . . . ?
C19 C9 C36 C32 173.3(6) . . . . ?
C19 C15 C34 C12 178.3(6) . . . . ?
C19 C15 C34 C25 -57.6(8) . . . . ?
C19 C15 C34 C37 59.8(7) . . . . ?
C21 C32 C36 C9 -1.7(10) . . . . ?
C23 C24 C30 C18 -3.1(12) . . . . ?
C25 C5 C11 C19 54.3(8) . . . . ?
C25 C5 C27 C45 12.0(12) . . . . ?
C25 C5 C27 C68 -172.4(8) . . . . ?
C25 C5 C28 C7 -58.2(8) . . . . ?
C25 C34 C37 C7 58.2(8) . . . . ?
C26 C7 C16 C19 178.8(5) . . . . ?
C26 C7 C28 C5 177.8(7) . . . . ?
C26 C7 C37 C34 -174.8(6) . . . . ?
C27 C5 C11 C19 -177.8(6) . . . . ?
C27 C5 C25 C34 -177.0(7) . . . . ?
C27 C5 C28 C7 172.7(6) . . . . ?
C27 C45 C46 C47 -0.9(15) . . . . ?
C27 C68 C76 C47 -1.2(17) . . . . ?
C28 C5 C11 C19 -60.4(7) . . . . ?
C28 C5 C25 C34 59.0(8) . . . . ?
C28 C5 C27 C45 134.4(9) . . . . ?
C28 C5 C27 C68 -50.0(11) . . . . ?
C28 C7 C16 C19 58.7(7) . . . . ?
C28 C7 C26 C48 -62.7(9) . . . . ?
C28 C7 C26 C61 115.4(8) . . . . ?
C28 C7 C37 C34 -58.1(7) . . . . ?
C29 C42 C61 C26 0.8(12) . . . . ?
C29 C44 C48 C26 1.4(14) . . . . ?
C32 C21 C41 C33 -2.5(11) . . . . ?
C33 C9 C19 C11 65.7(9) . . . . ?
C33 C9 C19 C15 -53.6(9) . . . . ?
C33 C9 C19 C16 -176.4(6) . . . . ?
C33 C9 C36 C32 -0.7(10) . . . . ?
C34 C12 C14 C23 174.2(7) . . . . ?
C34 C12 C18 C30 -175.4(7) . . . . ?
C34 C15 C19 C9 175.6(6) . . . . ?
C34 C15 C19 C11 57.1(8) . . . . ?
C34 C15 C19 C16 -58.8(7) . . . . ?
C36 C9 C19 C11 -107.9(8) . . . . ?
C36 C9 C19 C15 132.8(7) . . . . ?
C36 C9 C19 C16 10.1(10) . . . . ?
C36 C9 C33 C41 1.6(12) . . . . ?
C37 C7 C16 C19 -56.8(7) . . . . ?
C37 C7 C26 C48 53.8(9) . . . . ?
C37 C7 C26 C61 -128.2(8) . . . . ?
C37 C7 C28 C5 58.6(8) . . . . ?
C38 C59 C119 C126 0(2) . . . . ?
C39 C86 C99 C105 -179.0(11) . . . . ?
C39 C86 C108 C91 179.3(10) . . . . ?
C40 C57 C58 C54 18.6(14) . . . . ?
C40 C57 C58 C88 -168.5(10) . . . . ?
C40 C57 C65 C122 74.0(12) . . . . ?
C40 C57 C65 C149 -105.1(14) . . . . ?
C40 C84 C95 C52 6.1(14) . . . . ?
C41 C21 C32 C36 3.4(10) . . . . ?
C42 C29 C44 C48 -3.5(12) . . . . ?
C44 C29 C42 C61 2.5(11) . . . . ?
C45 C27 C68 C76 -1.7(15) . . . . ?
C45 C46 C47 S148 -178.8(7) . . . . ?
C45 C46 C47 C76 -2.1(13) . . . . ?
C46 C47 C76 C68 3.1(15) . . . . ?
C48 C26 C61 C42 -2.8(11) . . . . ?
C50 C60 C102 C83 -1.1(15) . . . . ?
C50 C67 C74 C83 -2.0(18) . . . . ?
C51 C53 C69 C49 -1.1(12) . . . . ?
C51 C72 C77 C49 0.1(16) . . . . ?
C52 C56 C66 C40 -4.8(17) . . . . ?
C53 C51 C72 C77 -1.1(13) . . . . ?
C53 C51 C85 N31 39.2(9) . . . . ?
C53 C51 C85 C50 -80.6(9) . . . . ?
C53 C51 C85 C70 155.5(7) . . . . ?
C54 C58 C88 C106 -2.3(16) . . . . ?
C55 C63 C110 C98 -1.2(17) . . . . ?
C55 C75 C97 C98 3(2) . . . . ?
C56 C52 C95 C84 -7.8(15) . . . . ?
C57 C40 C66 C56 -179.9(10) . . . . ?
C57 C40 C84 C95 179.2(8) . . . . ?
C57 C58 C88 C106 -175.7(11) . . . . ?
C57 C65 C122 C124 -177.2(12) . . . . ?
C57 C65 C149 C150 179.9(13) . . . . ?
C58 C54 C94 C87 -7.3(17) . . . . ?
C58 C57 C65 C122 -158.3(10) . . . . ?
C58 C57 C65 C149 22.6(14) . . . . ?
C58 C88 C106 C87 1.6(19) . . . . ?
C59 C38 C82 C70 0.0(18) . . . . ?
C59 C119 C126 C70 -2(2) . . . . ?
C60 C50 C67 C74 -1.1(16) . . . . ?
C60 C50 C85 N31 -114.8(9) . . . . ?
C60 C50 C85 C51 2.9(13) . . . . ?
C60 C50 C85 C70 125.0(9) . . . . ?
C61 C26 C48 C44 1.7(13) . . . . ?
C62 C73 C81 C120 117.9(12) . . . . ?
C62 C73 C81 C139 -65.9(12) . . . . ?
C62 C73 C89 C79 -12.8(12) . . . . ?
C62 C73 C89 C100 168.7(10) . . . . ?
C62 C91 C108 C86 7.3(19) . . . . ?
C63 C55 C75 C97 -1.0(19) . . . . ?
C64 C92 C93 C135 -67(3) . . . . ?
C64 C92 C93 C152 117(3) . . . . ?
C64 C92 C136 C115 18.0(15) . . . . ?
C64 C115 C121 C135 59(2) . . . . ?
C64 C115 C136 C92 -16.8(15) . . . . ?
C65 C57 C58 C54 -108.3(10) . . . . ?
C65 C57 C58 C88 64.6(12) . . . . ?
C65 C122 C124 C104 -1(2) . . . . ?
C65 C149 C150 C104 -5(3) . . . . ?
C66 C40 C57 N43 142.4(10) . . . . ?
C66 C40 C57 C58 -102.9(12) . . . . ?
C66 C40 C57 C65 24.0(14) . . . . ?
C66 C40 C84 C95 -3.1(14) . . . . ?
C67 C50 C60 C102 2.7(14) . . . . ?
C67 C50 C85 N31 62.0(11) . . . . ?
C67 C50 C85 C51 179.8(9) . . . . ?
C67 C50 C85 C70 -58.1(11) . . . . ?
C67 C74 C83 C102 3.6(17) . . . . ?
C67 C74 C83 C138 -178.4(11) . . . . ?
C68 C27 C45 C46 2.7(14) . . . . ?
C69 C49 C77 C72 0.4(18) . . . . ?
C71 C107 C113 C117 2.3(17) . . . . ?
C71 C114 C132 C117 -6(2) . . . . ?
C71 C114 C132 C156 178.5(13) . . . . ?
C72 C51 C53 C69 1.6(12) . . . . ?
C72 C51 C85 N31 -142.6(8) . . . . ?
C72 C51 C85 C50 97.7(10) . . . . ?
C72 C51 C85 C70 -26.3(10) . . . . ?
C73 C62 C91 C108 175.4(10) . . . . ?
C73 C62 C105 C99 -175.4(11) . . . . ?
C73 C81 C120 C134 178.4(12) . . . . ?
C73 C81 C139 C118 -176.9(12) . . . . ?
C73 C89 C100 C101 177.7(9) . . . . ?
C74 C83 C102 C60 -2.1(15) . . . . ?
C75 C55 C63 C110 0.3(18) . . . . ?
C75 C97 C98 C96 -179.3(10) . . . . ?
C75 C97 C98 C110 -3.4(17) . . . . ?
C77 C49 C69 C53 0.1(15) . . . . ?
C78 C79 C89 C73 -179.1(9) . . . . ?
C78 C79 C89 C100 -0.6(14) . . . . ?
C78 C80 C101 C100 -2.8(19) . . . . ?
C79 C78 C80 C101 1.4(19) . . . . ?
C79 C78 C80 C112 179.4(11) . . . . ?
C79 C89 C100 C101 -0.9(14) . . . . ?
C80 C78 C79 C89 0.3(19) . . . . ?
C81 C73 C89 C79 109.0(10) . . . . ?
C81 C73 C89 C100 -69.5(10) . . . . ?
C81 C120 C134 C111 -2(2) . . . . ?
C82 C38 C59 C119 1(2) . . . . ?
C82 C38 C59 C153 -176.7(12) . . . . ?
C82 C70 C85 N31 25.0(11) . . . . ?
C82 C70 C85 C50 145.6(9) . . . . ?
C82 C70 C85 C51 -89.5(10) . . . . ?
C82 C70 C126 C119 3.0(18) . . . . ?
C84 C40 C57 N43 -39.9(12) . . . . ?
C84 C40 C57 C58 74.8(11) . . . . ?
C84 C40 C57 C65 -158.4(9) . . . . ?
C84 C40 C66 C56 2.4(15) . . . . ?
C85 C50 C60 C102 179.6(9) . . . . ?
C85 C50 C67 C74 -178.3(11) . . . . ?
C85 C51 C53 C69 179.9(7) . . . . ?
C85 C51 C72 C77 -179.3(8) . . . . ?
C85 C70 C82 C38 -179.7(10) . . . . ?
C85 C70 C126 C119 -179.1(11) . . . . ?
C86 C99 C105 C62 -7(2) . . . . ?
C89 C73 C81 C120 -4.5(15) . . . . ?
C89 C73 C81 C139 171.6(11) . . . . ?
C89 C100 C101 C80 2.7(18) . . . . ?
C90 C87 C94 C54 -175.9(11) . . . . ?
C90 C87 C106 C88 178.4(12) . . . . ?
C91 C62 C73 N35 31.3(9) . . . . ?
C91 C62 C73 C81 148.3(8) . . . . ?
C91 C62 C73 C89 -88.8(9) . . . . ?
C91 C62 C105 C99 3.6(16) . . . . ?
C92 C64 C115 C121 -84.8(16) . . . . ?
C92 C64 C115 C136 16.3(14) . . . . ?
C92 C93 C135 C121 25(3) . . . . ?
C93 C92 C136 C115 -80.9(16) . . . . ?
C94 C54 C58 C57 178.6(10) . . . . ?
C94 C54 C58 C88 5.3(16) . . . . ?
C94 C87 C106 C88 -3.4(19) . . . . ?
C95 C52 C56 C66 7.3(16) . . . . ?
C96 C98 C110 C63 178.8(10) . . . . ?
C96 C107 C113 C117 -178.6(11) . . . . ?
C96 C109 C127 C130 -174.4(11) . . . . ?
C96 C109 C143 C123 173.1(14) . . . . ?
C97 C98 C110 C63 2.8(16) . . . . ?
C98 C96 C107 C71 2.4(11) . . . . ?
C98 C96 C107 C113 -176.7(10) . . . . ?
C98 C96 C109 C127 74.4(12) . . . . ?
C98 C96 C109 C143 -101.5(12) . . . . ?
C99 C86 C108 C91 -12(2) . . . . ?
C103 C123 C143 C109 5(3) . . . . ?
C105 C62 C73 N35 -149.8(9) . . . . ?
C105 C62 C73 C81 -32.7(10) . . . . ?
C105 C62 C73 C89 90.1(10) . . . . ?
C105 C62 C91 C108 -3.6(15) . . . . ?
C106 C87 C94 C54 6.0(17) . . . . ?
C107 C71 C114 C132 4.9(18) . . . . ?
C107 C96 C98 C97 87.0(11) . . . . ?
C107 C96 C98 C110 -88.9(10) . . . . ?
C107 C96 C109 C127 -155.1(10) . . . . ?
C107 C96 C109 C143 29.1(13) . . . . ?
C107 C113 C117 C132 -3(2) . . . . ?
C108 C86 C99 C105 11(2) . . . . ?
C109 C96 C98 C97 -143.4(10) . . . . ?
C109 C96 C98 C110 40.7(12) . . . . ?
C109 C96 C107 C71 -126.2(9) . . . . ?
C109 C96 C107 C113 54.6(10) . . . . ?
C109 C127 C130 C103 -2(2) . . . . ?
C111 C118 C139 C81 -2(2) . . . . ?
C112 C80 C101 C100 179.0(11) . . . . ?
C113 C117 C132 C114 5(2) . . . . ?
C113 C117 C132 C156 -179.5(13) . . . . ?
C114 C71 C107 C96 177.6(9) . . . . ?
C114 C71 C107 C113 -3.2(15) . . . . ?
C115 C64 C92 C93 78.4(16) . . . . ?
C115 C64 C92 C136 -16.8(14) . . . . ?
C115 C121 C135 C93 -20(3) . . . . ?
C116 C64 C92 C93 -176(3) . . . . ?
C116 C64 C92 C136 89(3) . . . . ?
C116 C64 C115 C121 171.7(18) . . . . ?
C116 C64 C115 C136 -87(2) . . . . ?
C118 C111 C134 C120 -1(2) . . . . ?
C120 C81 C139 C118 0(2) . . . . ?
C121 C115 C136 C92 90.2(17) . . . . ?
C122 C65 C149 C150 1(2) . . . . ?
C123 C103 C130 C127 3(2) . . . . ?
C124 C104 C150 C149 6(3) . . . . ?
C125 C52 C56 C66 178.8(10) . . . . ?
C125 C52 C95 C84 -179.0(9) . . . . ?
C126 C70 C82 C38 -1.9(15) . . . . ?
C126 C70 C85 N31 -152.7(9) . . . . ?
C126 C70 C85 C50 -32.1(12) . . . . ?
C126 C70 C85 C51 92.8(11) . . . . ?
C127 C109 C143 C123 -3(2) . . . . ?
C130 C103 C123 C143 -5(2) . . . . ?
C134 C111 C118 C139 3(2) . . . . ?
C136 C92 C93 C135 31(3) . . . . ?
C136 C92 C93 C152 -145(2) . . . . ?
C136 C115 C121 C135 -36(3) . . . . ?
C137 C49 C69 C53 179.8(7) . . . . ?
C137 C49 C77 C72 -179.3(8) . . . . ?
C138 C83 C102 C60 179.7(10) . . . . ?
C139 C81 C120 C134 2(2) . . . . ?
C140 C64 C92 C93 -27(3) . . . . ?
C140 C64 C92 C136 -123(3) . . . . ?
C140 C64 C115 C121 41(3) . . . . ?
C140 C64 C115 C136 142(2) . . . . ?
C141 C111 C118 C139 -178.8(13) . . . . ?
C141 C111 C134 C120 -179.5(13) . . . . ?
C143 C109 C127 C130 1.7(18) . . . . ?
C149 C65 C122 C124 2(2) . . . . ?
C150 C104 C124 C122 -3(2) . . . . ?
C151 C104 C124 C122 178.7(14) . . . . ?
C151 C104 C150 C149 -175.7(15) . . . . ?
C152 C93 C135 C121 -159(3) . . . . ?
C153 C59 C119 C126 177.9(14) . . . . ?
C157 C55 C63 C110 -179.9(10) . . . . ?
C157 C55 C75 C97 179.2(11) . . . . ?
C158 C103 C123 C143 177.1(14) . . . . ?
C158 C103 C130 C127 -178.5(12) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.293 0.022 2700 603 ' '
2 0.500 -0.207 0.759 2698 603 ' '
3 0.000 0.100 0.500 11 1 ' '
4 0.500 0.137 0.000 12 0 ' '
5 0.165 0.326 0.528 20 1 ' '
6 0.835 0.326 0.472 19 1 ' '
7 0.500 0.600 0.500 11 1 ' '
8 0.000 0.637 0.000 12 0 ' '
9 0.335 0.826 0.472 19 1 ' '
10 0.665 0.826 0.528 20 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_2225
_audit_block_doi                 10.5517/ccdc.csd.cc2d5cqp
_database_code_depnum_ccdc_archive 'CCDC 2209702'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-F_uni(+)
_chemical_formula_moiety         'C17 H14 O6 S2, 2(C19 H15 F3 N), C10 H14 O'
_chemical_formula_sum            'C65 H55 F6 N2 O7 S2'
_chemical_formula_weight         1154.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   27.3481(4)
_cell_length_b                   27.3481(4)
_cell_length_c                   17.1689(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11120.6(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    17066
_cell_measurement_temperature    213
_cell_measurement_theta_max      72.1730
_cell_measurement_theta_min      3.1840
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            44806
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  48.00   0.50    5.00    --    0.00  57.00-180.00  132
  2  ω      2.00  87.00   0.50    5.00    --    0.00  37.00-120.00  170
  3  ω    100.00 126.00   0.50   18.00    --   94.90 -82.00-120.00   52
  4  ω    104.00 174.00   0.50   18.00    --   94.90  30.00-180.00  140
  5  ω     29.00 118.00   0.50   18.00    --   94.90 -82.00-150.00  178
  6  ω     14.00 106.00   0.50   18.00    --   94.90 -61.00-150.00  184
  7  ω     82.00 107.00   0.50   18.00    --   94.90 -82.00-180.00   50
  8  ω     22.00  97.00   0.50   18.00    --   94.90 -30.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026246000
_diffrn_orient_matrix_UB_12      0.0549597000
_diffrn_orient_matrix_UB_13      0.0005106000
_diffrn_orient_matrix_UB_21      -0.0649148000
_diffrn_orient_matrix_UB_22      -0.0346591000
_diffrn_orient_matrix_UB_23      -0.0045201000
_diffrn_orient_matrix_UB_31      -0.0033223000
_diffrn_orient_matrix_UB_32      -0.0021287000
_diffrn_orient_matrix_UB_33      0.0896286000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                11101
_reflns_number_total             14457
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 3987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         14457
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.904
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C02B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H35A(0.5) H35B(0.5)
4.a Ternary CH refined with riding coordinates:
 C01S(H01S)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C33(H33A,H33B), C32(H32A,H32B), C35(H35A,H35B), C01K(H01A,
 H01D), C022(H02A,H02B)
4.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C018(H018), C019(H019),
 C01B(H01B), C01C(H01C), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01R(H01R),
 C01V(H01V), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021), C023(H023),
 C025(H025), C027(H027), C029(H029)
4.d X=CH2 refined with riding coordinates:
 C42(H42A,H42B)
4.e Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C028(H02C,H02D,H02E), C02B(H02F,H02G,H02H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90048(3) 0.63839(4) 0.59216(5) 0.0543(2) Uani 1 1 d . . . . .
S2 S 0.42898(4) 0.48852(3) 0.85741(5) 0.0552(2) Uani 1 1 d . . . . .
O003 O 0.88651(10) 0.58552(11) 0.62887(16) 0.0667(7) Uani 1 1 d . . . . .
O004 O 0.93091(10) 0.68587(10) 0.64434(14) 0.0624(6) Uani 1 1 d . . . . .
O005 O 0.92994(10) 0.64719(12) 0.51857(14) 0.0665(6) Uani 1 1 d . . . . .
O006 O 0.45958(14) 0.47268(15) 0.90757(16) 0.0876(9) Uani 1 1 d . . . . .
N2 N 0.89911(12) 0.49315(12) 0.61398(17) 0.0562(7) Uani 1 1 d . . . . .
H2A H 0.934701 0.506400 0.597093 0.067 Uiso 1 1 calc R U . . .
H2B H 0.896183 0.481315 0.663563 0.067 Uiso 1 1 calc R U . . .
H2C H 0.890424 0.520809 0.611515 0.067 Uiso 1 1 calc R U . . .
O008 O 0.42136(16) 0.53194(13) 0.89154(18) 0.0888(10) Uani 1 1 d . . . . .
N1 N 0.28929(12) 0.33672(13) 0.86960(16) 0.0570(6) Uani 1 1 d . . . . .
H1A H 0.316184 0.372565 0.859702 0.068 Uiso 1 1 calc R U . . .
H1B H 0.303148 0.313510 0.860763 0.068 Uiso 1 1 calc R U . . .
H1C H 0.278374 0.333688 0.919662 0.068 Uiso 1 1 calc R U . . .
F6 F 0.13587(17) 0.43827(17) 0.93762(18) 0.1308(14) Uani 1 1 d . . . . .
C38 C 0.47129(14) 0.51873(14) 0.77401(19) 0.0515(7) Uani 1 1 d . . . . .
O00C O 0.37707(14) 0.44219(16) 0.83037(17) 0.1082(13) Uani 1 1 d . . . . .
C00D C 0.57847(13) 0.59106(13) 0.57223(17) 0.0449(6) Uani 1 1 d . . . . .
C34 C 0.58602(13) 0.64915(13) 0.55458(17) 0.0460(7) Uani 1 1 d . . . . .
H34A H 0.602572 0.673678 0.600041 0.055 Uiso 1 1 calc R U . . .
H34B H 0.548999 0.645395 0.544751 0.055 Uiso 1 1 calc R U . . .
F3 F 0.63464(13) 0.38851(18) 0.6303(3) 0.1468(15) Uani 1 1 d . . . . .
C00G C 0.67658(13) 0.62436(13) 0.51667(17) 0.0456(7) Uani 1 1 d . . . . .
C31 C 0.73330(13) 0.62894(13) 0.53373(18) 0.0476(7) Uani 1 1 d . . . . .
C36 C 0.53997(13) 0.56502(13) 0.64315(17) 0.0467(7) Uani 1 1 d . . . . .
F2 F 0.90860(15) 0.50710(18) 0.24791(17) 0.1194(11) Uani 1 1 d . . . . .
C30 C 0.83604(13) 0.63492(14) 0.57016(19) 0.0507(7) Uani 1 1 d . . . . .
C00L C 0.85869(14) 0.44415(14) 0.5630(2) 0.0551(8) Uani 1 1 d . . . . .
F4 F 0.3153(2) 0.3869(2) 0.50968(17) 0.1513(16) Uani 1 1 d . . . . .
C33 C 0.63694(13) 0.59777(13) 0.58742(18) 0.0472(7) Uani 1 1 d . . . . .
H33A H 0.632697 0.560679 0.598457 0.057 Uiso 1 1 calc R U . . .
H33B H 0.653863 0.621728 0.633289 0.057 Uiso 1 1 calc R U . . .
F1 F 0.88433(18) 0.25870(14) 0.6461(3) 0.1431(15) Uani 1 1 d . . . . .
C41 C 0.87494(15) 0.46207(15) 0.4788(2) 0.0592(8) Uani 1 1 d . . . . .
C37 C 0.45129(15) 0.49647(16) 0.7017(2) 0.0598(8) Uani 1 1 d . . . . .
H37 H 0.414471 0.465747 0.695981 0.072 Uiso 1 1 calc R U . . .
C32 C 0.68167(17) 0.68167(17) 0.500000 0.0480(10) Uani 1 2 d S T P . .
H32A H 0.706537 0.698994 0.455046 0.058 Uiso 0.5 1 calc R U P . .
H32B H 0.698992 0.706536 0.544957 0.058 Uiso 0.5 1 calc R U P . .
C40 C 0.86485(16) 0.39358(15) 0.5872(2) 0.0637(9) Uani 1 1 d . . . . .
C35 C 0.55328(15) 0.55328(15) 0.500000 0.0461(9) Uani 1 2 d S T P . .
H35A H 0.515929 0.548459 0.489217 0.055 Uiso 0.5 1 calc R U P . .
H35B H 0.548462 0.515930 0.510784 0.055 Uiso 0.5 1 calc R U P . .
C39 C 0.20987(17) 0.35133(18) 0.8501(2) 0.0647(9) Uani 1 1 d . . . . .
C00V C 0.79826(15) 0.43231(15) 0.5809(2) 0.0642(9) Uani 1 1 d . . . . .
C00W C 0.78299(15) 0.68011(15) 0.5437(2) 0.0672(10) Uani 1 1 d . . . . .
H00W H 0.782266 0.713918 0.537818 0.081 Uiso 1 1 calc R U . . .
C00X C 0.48589(14) 0.51969(15) 0.63674(19) 0.0577(8) Uani 1 1 d . . . . .
H00X H 0.472037 0.504076 0.587332 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.26109(17) 0.34068(17) 0.7346(2) 0.0638(9) Uani 1 1 d . . . . .
C00Z C 0.73670(14) 0.57984(15) 0.5453(2) 0.0605(9) Uani 1 1 d . . . . .
H00Z H 0.703988 0.544276 0.540301 0.073 Uiso 1 1 calc R U . . .
C010 C 0.23977(16) 0.32076(16) 0.8176(2) 0.0622(9) Uani 1 1 d . . . . .
C011 C 0.52549(17) 0.56558(16) 0.7817(2) 0.0649(9) Uani 1 1 d . . . . .
H011 H 0.539105 0.581756 0.830893 0.078 Uiso 1 1 calc R U . . .
C012 C 0.78047(17) 0.4298(2) 0.6561(3) 0.0784(12) Uani 1 1 d . . . . .
H012 H 0.806565 0.438535 0.696758 0.094 Uiso 1 1 calc R U . . .
C013 C 0.55863(15) 0.58771(16) 0.7166(2) 0.0606(9) Uani 1 1 d . . . . .
H013 H 0.595032 0.619175 0.722084 0.073 Uiso 1 1 calc R U . . .
C014 C 0.8900(2) 0.51590(19) 0.4536(2) 0.0751(11) Uani 1 1 d . . . . .
H014 H 0.892017 0.542417 0.490177 0.090 Uiso 1 1 calc R U . . .
C015 C 0.81985(19) 0.34101(17) 0.5958(3) 0.0740(11) Uani 1 1 d . . . . .
H015 H 0.783235 0.335329 0.589364 0.089 Uiso 1 1 calc R U . . .
C016 C 0.3060(2) 0.3359(2) 0.7057(2) 0.0799(12) Uani 1 1 d . . . . .
H016 H 0.323993 0.321830 0.737712 0.096 Uiso 1 1 calc R U . . .
C017 C 0.1606(3) 0.4097(3) 0.9103(3) 0.0895(15) Uani 1 1 d . . . . .
C018 C 0.87212(19) 0.42387(19) 0.4236(3) 0.0750(11) Uani 1 1 d . . . . .
H018 H 0.862946 0.387198 0.438585 0.090 Uiso 1 1 calc R U . . .
C019 C 0.78712(14) 0.58304(15) 0.5638(2) 0.0627(9) Uani 1 1 d . . . . .
H019 H 0.788396 0.549739 0.572272 0.075 Uiso 1 1 calc R U . . .
C01A C 0.20148(19) 0.2565(2) 0.8191(3) 0.0771(11) Uani 1 1 d . . . . .
C01B C 0.83338(15) 0.68265(16) 0.5618(3) 0.0706(10) Uani 1 1 d . . . . .
H01B H 0.866179 0.717947 0.568504 0.085 Uiso 1 1 calc R U . . .
C01C C 0.1541(2) 0.3236(2) 0.8734(3) 0.0893(14) Uani 1 1 d . . . . .
H01C H 0.132929 0.284012 0.869503 0.107 Uiso 1 1 calc R U . . .
C01D C 0.6890(2) 0.4036(3) 0.6123(4) 0.1056(19) Uani 1 1 d . . . . .
C01E C 0.23997(19) 0.40902(19) 0.8593(2) 0.0711(10) Uani 1 1 d . . . . .
H01E H 0.278336 0.429048 0.845377 0.085 Uiso 1 1 calc R U . . .
O01F O 0.6844(2) 0.2494(2) 0.5496(3) 0.1528(19) Uani 1 1 d . . . . .
C01G C 0.76051(17) 0.4210(2) 0.5204(3) 0.0821(12) Uani 1 1 d . . . . .
H01G H 0.771743 0.422733 0.468291 0.099 Uiso 1 1 calc R U . . .
C01H C 0.8268(2) 0.29485(18) 0.6140(3) 0.0836(12) Uani 1 1 d . . . . .
H01H H 0.795407 0.258235 0.617108 0.100 Uiso 1 1 calc R U . . .
C01I C 0.8829(2) 0.4399(3) 0.3458(3) 0.0884(14) Uani 1 1 d . . . . .
H01I H 0.879846 0.413630 0.308043 0.106 Uiso 1 1 calc R U . . .
C01J C 0.7252(2) 0.4148(2) 0.6744(3) 0.0942(15) Uani 1 1 d . . . . .
H01J H 0.713048 0.412309 0.726220 0.113 Uiso 1 1 calc R U . . .
C01K C 0.5319(2) 0.1893(2) 0.6627(3) 0.0958(15) Uani 1 1 d . . . . .
H01A H 0.512099 0.198314 0.702698 0.115 Uiso 1 1 calc R U . . .
H01D H 0.505562 0.151459 0.642697 0.115 Uiso 1 1 calc R U . . .
C01L C 0.2009(2) 0.22327(19) 0.8801(3) 0.0835(13) Uani 1 1 d . . . . .
H01L H 0.225202 0.240426 0.922714 0.100 Uiso 1 1 calc R U . . .
C01M C 0.3243(3) 0.3521(3) 0.6291(3) 0.1025(17) Uani 1 1 d . . . . .
H01M H 0.354683 0.349073 0.608993 0.123 Uiso 1 1 calc R U . . .
C01N C 0.6375(3) 0.2289(3) 0.5835(5) 0.116(2) Uani 1 1 d . . . . .
C01O C 0.1286(3) 0.3528(3) 0.9024(3) 0.1027(18) Uani 1 1 d . . . . .
H01O H 0.090226 0.333700 0.916212 0.123 Uiso 1 1 calc R U . . .
C01P C 0.9023(2) 0.5321(2) 0.3759(3) 0.0915(14) Uani 1 1 d . . . . .
H01P H 0.913505 0.569126 0.360107 0.110 Uiso 1 1 calc R U . . .
C01Q C 0.8977(2) 0.4929(3) 0.3240(3) 0.0850(13) Uani 1 1 d . . . . .
C01R C 0.2146(2) 0.4380(2) 0.8888(3) 0.0861(13) Uani 1 1 d . . . . .
H01R H 0.235438 0.477503 0.893597 0.103 Uiso 1 1 calc R U . . .
C01S C 0.5483(3) 0.2311(2) 0.5973(3) 0.0956(15) Uani 1 1 d . . . . .
H01S H 0.569386 0.269257 0.620572 0.115 Uiso 1 1 calc R U . . .
C01T C 0.4964(3) 0.2264(3) 0.5575(4) 0.123(2) Uani 1 1 d . . . . .
C01U C 0.8772(3) 0.3035(2) 0.6264(3) 0.0954(15) Uani 1 1 d . . . . .
C01V C 0.7046(2) 0.4069(3) 0.5394(4) 0.1095(19) Uani 1 1 d . . . . .
H01V H 0.678383 0.399762 0.499367 0.131 Uiso 1 1 calc R U . . .
F5 F 0.0939(2) 0.08380(16) 0.8191(4) 0.202(2) Uani 1 1 d . . . . .
C01X C 0.2341(2) 0.3606(2) 0.6873(3) 0.0904(14) Uani 1 1 d . . . . .
H01X H 0.203535 0.363582 0.706484 0.108 Uiso 1 1 calc R U . . .
C01Y C 0.2976(3) 0.3723(3) 0.5843(3) 0.1017(17) Uani 1 1 d . . . . .
C01Z C 0.1658(3) 0.1657(2) 0.8800(4) 0.1137(18) Uani 1 1 d . . . . .
H01Z H 0.166941 0.143943 0.921530 0.136 Uiso 1 1 calc R U . . .
C020 C 0.9178(2) 0.4000(2) 0.5974(4) 0.117(2) Uani 1 1 d . . . . .
H020 H 0.950102 0.435879 0.592449 0.140 Uiso 1 1 calc R U . . .
C021 C 0.2525(3) 0.3762(3) 0.6108(3) 0.116(2) Uani 1 1 d . . . . .
H021 H 0.234128 0.389337 0.577724 0.139 Uiso 1 1 calc R U . . .
C022 C 0.5877(2) 0.2250(2) 0.5427(4) 0.1034(16) Uani 1 1 d . . . . .
H02A H 0.567227 0.188442 0.516246 0.124 Uiso 1 1 calc R U . . .
H02B H 0.600704 0.254639 0.503006 0.124 Uiso 1 1 calc R U . . .
C023 C 0.1646(3) 0.2293(3) 0.7579(4) 0.142(3) Uani 1 1 d . . . . .
H023 H 0.163964 0.250144 0.714784 0.171 Uiso 1 1 calc R U . . .
C024 C 0.1297(4) 0.1403(3) 0.8206(6) 0.148(3) Uani 1 1 d . . . . .
C025 C 0.5801(3) 0.1885(3) 0.6985(4) 0.117(2) Uani 1 1 d . . . . .
H025 H 0.576212 0.175221 0.749847 0.141 Uiso 1 1 calc R U . . .
C026 C 0.6297(3) 0.2058(3) 0.6622(5) 0.133(2) Uani 1 1 d . . . . .
C027 C 0.9236(2) 0.3545(2) 0.6146(5) 0.147(3) Uani 1 1 d . . . . .
H027 H 0.959697 0.358525 0.618149 0.176 Uiso 1 1 calc R U . . .
C028 C 0.4651(3) 0.1829(4) 0.5039(5) 0.148(3) Uani 1 1 d . . . . .
H02C H 0.487805 0.188059 0.457951 0.221 Uiso 1 1 calc R U . . .
H02D H 0.431362 0.183969 0.489127 0.221 Uiso 1 1 calc R U . . .
H02E H 0.454347 0.146709 0.527547 0.221 Uiso 1 1 calc R U . . .
C029 C 0.1278(5) 0.1697(3) 0.7604(6) 0.191(5) Uani 1 1 d . . . . .
H029 H 0.102324 0.151296 0.719458 0.229 Uiso 1 1 calc R U . . .
C42 C 0.4817(6) 0.2668(6) 0.5776(6) 0.243(7) Uani 1 1 d . . . . .
H42A H 0.449831 0.265563 0.555024 0.292 Uiso 1 1 calc R U . . .
H42B H 0.503745 0.295237 0.613698 0.292 Uiso 1 1 calc R U . . .
C02B C 0.6775(5) 0.1993(6) 0.6932(8) 0.254(7) Uani 1 1 d . U . A 1
H02F H 0.706812 0.235253 0.713217 0.381 Uiso 1 1 calc R U . A 1
H02G H 0.692715 0.186825 0.651661 0.381 Uiso 1 1 calc R U . A 1
H02H H 0.663666 0.171541 0.734755 0.381 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O003 1.443(3) . ?
S1 O004 1.449(2) . ?
S1 O005 1.452(3) . ?
S1 C30 1.758(3) . ?
S2 O006 1.411(3) . ?
S2 O008 1.430(3) . ?
S2 C38 1.765(3) . ?
S2 O00C 1.427(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?
N2 C00L 1.517(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 H1C 0.9000 . ?
N1 C010 1.493(5) . ?
F6 C017 1.348(5) . ?
C38 C37 1.370(5) . ?
C38 C011 1.399(5) . ?
C00D C34 1.526(4) . ?
C00D C36 1.533(4) . ?
C00D C33 1.538(4) . ?
C00D C35 1.539(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C00G 1.540(4) 4_556 ?
F3 C01D 1.365(6) . ?
C00G C31 1.521(4) . ?
C00G C33 1.546(4) . ?
C00G C32 1.529(4) . ?
C31 C00W 1.390(5) . ?
C31 C00Z 1.406(5) . ?
C36 C00X 1.379(5) . ?
C36 C013 1.385(5) . ?
F2 C01Q 1.354(5) . ?
C30 C019 1.384(5) . ?
C30 C01B 1.350(5) . ?
C00L C41 1.521(5) . ?
C00L C40 1.532(5) . ?
C00L C00V 1.548(5) . ?
F4 C01Y 1.358(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
F1 C01U 1.376(5) . ?
C41 C014 1.384(6) . ?
C41 C018 1.384(5) . ?
C37 H37 0.9400 . ?
C37 C00X 1.394(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C40 C015 1.354(5) . ?
C40 C020 1.381(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C39 C010 1.537(5) . ?
C39 C01C 1.379(6) . ?
C39 C01E 1.376(6) . ?
C00V C012 1.368(6) . ?
C00V C01G 1.386(5) . ?
C00W H00W 0.9400 . ?
C00W C01B 1.381(5) . ?
C00X H00X 0.9400 . ?
C00Y C010 1.533(5) . ?
C00Y C016 1.388(5) . ?
C00Y C01X 1.378(6) . ?
C00Z H00Z 0.9400 . ?
C00Z C019 1.375(5) . ?
C010 C01A 1.531(6) . ?
C011 H011 0.9400 . ?
C011 C013 1.374(5) . ?
C012 H012 0.9400 . ?
C012 C01J 1.391(6) . ?
C013 H013 0.9400 . ?
C014 H014 0.9400 . ?
C014 C01P 1.392(6) . ?
C015 H015 0.9400 . ?
C015 C01H 1.403(6) . ?
C016 H016 0.9400 . ?
C016 C01M 1.400(6) . ?
C017 C01O 1.356(8) . ?
C017 C01R 1.333(7) . ?
C018 H018 0.9400 . ?
C018 C01I 1.391(7) . ?
C019 H019 0.9400 . ?
C01A C01L 1.382(6) . ?
C01A C023 1.387(7) . ?
C01B H01B 0.9400 . ?
C01C H01C 0.9400 . ?
C01C C01O 1.391(7) . ?
C01D C01J 1.381(8) . ?
C01D C01V 1.310(8) . ?
C01E H01E 0.9400 . ?
C01E C01R 1.383(6) . ?
O01F C01N 1.257(7) . ?
C01G H01G 0.9400 . ?
C01G C01V 1.416(7) . ?
C01H H01H 0.9400 . ?
C01H C01U 1.293(7) . ?
C01I H01I 0.9400 . ?
C01I C01Q 1.348(7) . ?
C01J H01J 0.9400 . ?
C01K H01A 0.9800 . ?
C01K H01D 0.9800 . ?
C01K C01S 1.501(7) . ?
C01K C025 1.464(8) . ?
C01L H01L 0.9400 . ?
C01L C01Z 1.375(7) . ?
C01M H01M 0.9400 . ?
C01M C01Y 1.355(7) . ?
C01N C022 1.487(9) . ?
C01N C026 1.460(10) . ?
C01O H01O 0.9400 . ?
C01P H01P 0.9400 . ?
C01P C01Q 1.349(7) . ?
C01R H01R 0.9400 . ?
C01S H01S 0.9900 . ?
C01S C01T 1.521(9) . ?
C01S C022 1.499(7) . ?
C01T C028 1.406(10) . ?
C01T C42 1.396(10) . ?
C01U C027 1.351(8) . ?
C01V H01V 0.9400 . ?
F5 C024 1.354(8) . ?
C01X H01X 0.9400 . ?
C01X C021 1.396(7) . ?
C01Y C021 1.365(8) . ?
C01Z H01Z 0.9400 . ?
C01Z C024 1.345(10) . ?
C020 H020 0.9400 . ?
C020 C027 1.361(7) . ?
C021 H021 0.9400 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C023 H023 0.9400 . ?
C023 C029 1.425(10) . ?
C024 C029 1.326(12) . ?
C025 H025 0.9400 . ?
C025 C026 1.346(10) . ?
C026 C02B 1.500(11) . ?
C027 H027 0.9400 . ?
C028 H02C 0.9700 . ?
C028 H02D 0.9700 . ?
C028 H02E 0.9700 . ?
C029 H029 0.9400 . ?
C42 H42A 0.9400 . ?
C42 H42B 0.9400 . ?
C02B H02F 0.9700 . ?
C02B H02G 0.9700 . ?
C02B H02H 0.9700 . ?

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
O003 S1 O004 111.93(15) . . ?
O003 S1 O005 113.14(16) . . ?
O003 S1 C30 106.49(15) . . ?
O004 S1 O005 111.52(15) . . ?
O004 S1 C30 106.99(15) . . ?
O005 S1 C30 106.28(15) . . ?
O006 S2 O008 111.1(2) . . ?
O006 S2 C38 106.74(16) . . ?
O006 S2 O00C 113.9(2) . . ?
O008 S2 C38 106.10(16) . . ?
O00C S2 O008 112.2(2) . . ?
O00C S2 C38 106.26(17) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C00L N2 H2A 109.5 . . ?
C00L N2 H2B 109.5 . . ?
C00L N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C010 N1 H1A 109.5 . . ?
C010 N1 H1B 109.5 . . ?
C010 N1 H1C 109.5 . . ?
C37 C38 S2 120.3(3) . . ?
C37 C38 C011 119.8(3) . . ?
C011 C38 S2 119.9(3) . . ?
C34 C00D C36 110.2(2) . . ?
C34 C00D C33 108.5(3) . . ?
C34 C00D C35 108.7(2) . . ?
C36 C00D C33 110.6(2) . . ?
C36 C00D C35 110.8(3) . . ?
C33 C00D C35 107.9(2) . . ?
C00D C34 H34A 109.3 . . ?
C00D C34 H34B 109.3 . . ?
C00D C34 C00G 111.7(2) . 4_556 ?
H34A C34 H34B 107.9 . . ?
C00G C34 H34A 109.3 4_556 . ?
C00G C34 H34B 109.3 4_556 . ?
C34 C00G C33 108.4(2) 4_556 . ?
C31 C00G C34 109.8(3) . 4_556 ?
C31 C00G C33 109.5(2) . . ?
C31 C00G C32 112.6(3) . . ?
C32 C00G C34 108.2(2) . 4_556 ?
C32 C00G C33 108.2(2) . . ?
C00W C31 C00G 123.4(3) . . ?
C00W C31 C00Z 116.5(3) . . ?
C00Z C31 C00G 120.0(3) . . ?
C00X C36 C00D 122.2(3) . . ?
C00X C36 C013 117.7(3) . . ?
C013 C36 C00D 120.1(3) . . ?
C019 C30 S1 120.1(3) . . ?
C01B C30 S1 120.5(3) . . ?
C01B C30 C019 119.4(3) . . ?
N2 C00L C41 107.3(3) . . ?
N2 C00L C40 106.3(3) . . ?
N2 C00L C00V 107.5(3) . . ?
C41 C00L C40 113.7(3) . . ?
C41 C00L C00V 111.5(3) . . ?
C40 C00L C00V 110.2(3) . . ?
C00D C33 C00G 111.4(2) . . ?
C00D C33 H33A 109.3 . . ?
C00D C33 H33B 109.3 . . ?
C00G C33 H33A 109.3 . . ?
C00G C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C014 C41 C00L 121.6(3) . . ?
C014 C41 C018 117.6(4) . . ?
C018 C41 C00L 120.7(4) . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C00X 119.6(3) . . ?
C00X C37 H37 120.2 . . ?
C00G C32 C00G 112.2(4) . 4_556 ?
C00G C32 H32A 109.2 4_556 . ?
C00G C32 H32A 109.2 . . ?
C00G C32 H32B 109.2 . . ?
C00G C32 H32B 109.2 4_556 . ?
H32A C32 H32B 107.9 . . ?
C015 C40 C00L 122.4(4) . . ?
C015 C40 C020 117.4(4) . . ?
C020 C40 C00L 120.1(4) . . ?
C00D C35 C00D 112.0(3) . 4_556 ?
C00D C35 H35A 109.2 4_556 . ?
C00D C35 H35A 109.2 . . ?
C00D C35 H35B 109.2 . . ?
C00D C35 H35B 109.2 4_556 . ?
H35A C35 H35B 107.9 . . ?
C01C C39 C010 123.2(4) . . ?
C01E C39 C010 119.3(4) . . ?
C01E C39 C01C 117.4(4) . . ?
C012 C00V C00L 120.9(3) . . ?
C012 C00V C01G 119.3(4) . . ?
C01G C00V C00L 119.7(4) . . ?
C31 C00W H00W 119.1 . . ?
C01B C00W C31 121.8(3) . . ?
C01B C00W H00W 119.1 . . ?
C36 C00X C37 121.6(3) . . ?
C36 C00X H00X 119.2 . . ?
C37 C00X H00X 119.2 . . ?
C016 C00Y C010 119.7(3) . . ?
C01X C00Y C010 120.3(4) . . ?
C01X C00Y C016 120.0(4) . . ?
C31 C00Z H00Z 119.5 . . ?
C019 C00Z C31 121.0(3) . . ?
C019 C00Z H00Z 119.5 . . ?
N1 C010 C39 106.0(3) . . ?
N1 C010 C00Y 108.9(3) . . ?
N1 C010 C01A 109.0(3) . . ?
C00Y C010 C39 110.8(3) . . ?
C00Y C010 C01A 110.1(3) . . ?
C01A C010 C39 111.9(3) . . ?
C38 C011 H011 120.3 . . ?
C013 C011 C38 119.4(3) . . ?
C013 C011 H011 120.3 . . ?
C00V C012 H012 118.8 . . ?
C00V C012 C01J 122.3(4) . . ?
C01J C012 H012 118.8 . . ?
C36 C013 H013 119.0 . . ?
C011 C013 C36 121.9(3) . . ?
C011 C013 H013 119.0 . . ?
C41 C014 H014 118.9 . . ?
C41 C014 C01P 122.2(4) . . ?
C01P C014 H014 118.9 . . ?
C40 C015 H015 119.4 . . ?
C40 C015 C01H 121.3(4) . . ?
C01H C015 H015 119.4 . . ?
C00Y C016 H016 120.0 . . ?
C00Y C016 C01M 120.0(4) . . ?
C01M C016 H016 120.0 . . ?
F6 C017 C01O 118.5(5) . . ?
C01R C017 F6 119.4(5) . . ?
C01R C017 C01O 122.0(4) . . ?
C41 C018 H018 120.1 . . ?
C41 C018 C01I 119.7(4) . . ?
C01I C018 H018 120.1 . . ?
C30 C019 H019 119.7 . . ?
C00Z C019 C30 120.5(3) . . ?
C00Z C019 H019 119.7 . . ?
C01L C01A C010 123.0(4) . . ?
C01L C01A C023 117.1(5) . . ?
C023 C01A C010 120.0(5) . . ?
C30 C01B C00W 120.7(3) . . ?
C30 C01B H01B 119.7 . . ?
C00W C01B H01B 119.7 . . ?
C39 C01C H01C 119.3 . . ?
C39 C01C C01O 121.4(5) . . ?
C01O C01C H01C 119.3 . . ?
F3 C01D C01J 116.3(6) . . ?
C01V C01D F3 120.3(6) . . ?
C01V C01D C01J 123.4(5) . . ?
C39 C01E H01E 119.5 . . ?
C39 C01E C01R 121.0(4) . . ?
C01R C01E H01E 119.5 . . ?
C00V C01G H01G 120.9 . . ?
C00V C01G C01V 118.1(5) . . ?
C01V C01G H01G 120.9 . . ?
C015 C01H H01H 120.5 . . ?
C01U C01H C015 118.9(4) . . ?
C01U C01H H01H 120.5 . . ?
C018 C01I H01I 119.7 . . ?
C01Q C01I C018 120.5(4) . . ?
C01Q C01I H01I 119.7 . . ?
C012 C01J H01J 121.8 . . ?
C01D C01J C012 116.3(5) . . ?
C01D C01J H01J 121.8 . . ?
H01A C01K H01D 107.7 . . ?
C01S C01K H01A 108.9 . . ?
C01S C01K H01D 108.9 . . ?
C025 C01K H01A 108.9 . . ?
C025 C01K H01D 108.9 . . ?
C025 C01K C01S 113.3(5) . . ?
C01A C01L H01L 119.2 . . ?
C01Z C01L C01A 121.5(5) . . ?
C01Z C01L H01L 119.2 . . ?
C016 C01M H01M 120.7 . . ?
C01Y C01M C016 118.7(5) . . ?
C01Y C01M H01M 120.7 . . ?
O01F C01N C022 120.5(7) . . ?
O01F C01N C026 121.1(7) . . ?
C026 C01N C022 118.4(6) . . ?
C017 C01O C01C 118.3(5) . . ?
C017 C01O H01O 120.8 . . ?
C01C C01O H01O 120.8 . . ?
C014 C01P H01P 121.0 . . ?
C01Q C01P C014 117.9(5) . . ?
C01Q C01P H01P 121.0 . . ?
C01I C01Q F2 118.7(5) . . ?
C01I C01Q C01P 122.0(5) . . ?
C01P C01Q F2 119.4(5) . . ?
C017 C01R C01E 119.8(5) . . ?
C017 C01R H01R 120.1 . . ?
C01E C01R H01R 120.1 . . ?
C01K C01S H01S 107.3 . . ?
C01K C01S C01T 111.1(5) . . ?
C01K C01S C022 109.9(5) . . ?
C01T C01S H01S 107.3 . . ?
C022 C01S H01S 107.3 . . ?
C022 C01S C01T 113.6(5) . . ?
C028 C01T C01S 121.0(6) . . ?
C42 C01T C01S 116.6(7) . . ?
C42 C01T C028 122.4(8) . . ?
C01H C01U F1 119.3(5) . . ?
C01H C01U C027 121.9(5) . . ?
C027 C01U F1 118.5(5) . . ?
C01D C01V C01G 120.5(5) . . ?
C01D C01V H01V 119.7 . . ?
C01G C01V H01V 119.7 . . ?
C00Y C01X H01X 120.2 . . ?
C00Y C01X C021 119.6(5) . . ?
C021 C01X H01X 120.2 . . ?
F4 C01Y C01M 117.8(5) . . ?
F4 C01Y C021 119.7(5) . . ?
C01M C01Y C021 122.4(5) . . ?
C01L C01Z H01Z 119.8 . . ?
C024 C01Z C01L 120.4(6) . . ?
C024 C01Z H01Z 119.8 . . ?
C40 C020 H020 119.9 . . ?
C027 C020 C40 120.3(5) . . ?
C027 C020 H020 119.9 . . ?
C01X C021 H021 120.3 . . ?
C01Y C021 C01X 119.3(5) . . ?
C01Y C021 H021 120.3 . . ?
C01N C022 C01S 112.4(5) . . ?
C01N C022 H02A 109.1 . . ?
C01N C022 H02B 109.1 . . ?
C01S C022 H02A 109.1 . . ?
C01S C022 H02B 109.1 . . ?
H02A C022 H02B 107.9 . . ?
C01A C023 H023 120.0 . . ?
C01A C023 C029 119.9(7) . . ?
C029 C023 H023 120.0 . . ?
C01Z C024 F5 121.9(9) . . ?
C029 C024 F5 116.9(8) . . ?
C029 C024 C01Z 121.2(7) . . ?
C01K C025 H025 118.0 . . ?
C026 C025 C01K 123.9(6) . . ?
C026 C025 H025 118.0 . . ?
C01N C026 C02B 115.7(8) . . ?
C025 C026 C01N 118.8(6) . . ?
C025 C026 C02B 125.3(9) . . ?
C01U C027 C020 119.9(5) . . ?
C01U C027 H027 120.1 . . ?
C020 C027 H027 120.1 . . ?
C01T C028 H02C 109.5 . . ?
C01T C028 H02D 109.5 . . ?
C01T C028 H02E 109.5 . . ?
H02C C028 H02D 109.5 . . ?
H02C C028 H02E 109.5 . . ?
H02D C028 H02E 109.5 . . ?
C023 C029 H029 120.1 . . ?
C024 C029 C023 119.9(8) . . ?
C024 C029 H029 120.1 . . ?
C01T C42 H42A 120.0 . . ?
C01T C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
C026 C02B H02F 109.5 . . ?
C026 C02B H02G 109.5 . . ?
C026 C02B H02H 109.5 . . ?
H02F C02B H02G 109.5 . . ?
H02F C02B H02H 109.5 . . ?
H02G C02B H02H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C30 C019 C00Z -178.8(3) . . . . ?
S1 C30 C01B C00W 179.2(3) . . . . ?
S2 C38 C37 C00X -178.0(3) . . . . ?
S2 C38 C011 C013 178.1(3) . . . . ?
O003 S1 C30 C019 -21.7(3) . . . . ?
O003 S1 C30 C01B 156.1(3) . . . . ?
O004 S1 C30 C019 -141.5(3) . . . . ?
O004 S1 C30 C01B 36.3(4) . . . . ?
O005 S1 C30 C019 99.2(3) . . . . ?
O005 S1 C30 C01B -83.0(3) . . . . ?
O006 S2 C38 C37 121.9(3) . . . . ?
O006 S2 C38 C011 -58.0(3) . . . . ?
N2 C00L C41 C014 -41.1(4) . . . . ?
N2 C00L C41 C018 142.5(3) . . . . ?
N2 C00L C40 C015 137.6(4) . . . . ?
N2 C00L C40 C020 -45.6(6) . . . . ?
N2 C00L C00V C012 -45.9(5) . . . . ?
N2 C00L C00V C01G 137.7(4) . . . . ?
O008 S2 C38 C37 -119.5(3) . . . . ?
O008 S2 C38 C011 60.5(3) . . . . ?
N1 C010 C01A C01L 23.5(6) . . . . ?
N1 C010 C01A C023 -157.4(5) . . . . ?
F6 C017 C01O C01C 179.3(4) . . . . ?
F6 C017 C01R C01E -178.8(4) . . . . ?
C38 C37 C00X C36 -0.4(6) . . . . ?
C38 C011 C013 C36 0.1(6) . . . . ?
O00C S2 C38 C37 0.0(4) . . . . ?
O00C S2 C38 C011 -179.9(3) . . . . ?
C00D C36 C00X C37 -179.9(3) . . . . ?
C00D C36 C013 C011 -179.9(3) . . . . ?
C34 C00D C36 C00X 109.2(3) . . . . ?
C34 C00D C36 C013 -69.3(4) . . . . ?
C34 C00D C33 C00G -58.6(3) . . . . ?
C34 C00D C35 C00D 58.65(19) . . . 4_556 ?
C34 C00G C31 C00W 129.0(4) 4_556 . . . ?
C34 C00G C31 C00Z -55.2(4) 4_556 . . . ?
C34 C00G C33 C00D -59.0(3) 4_556 . . . ?
C34 C00G C32 C00G 58.71(18) 4_556 . . 4_556 ?
F3 C01D C01J C012 179.6(5) . . . . ?
F3 C01D C01V C01G -178.3(5) . . . . ?
C00G C31 C00W C01B 177.6(4) . . . . ?
C00G C31 C00Z C019 -177.4(3) . . . . ?
C31 C00G C33 C00D -178.8(2) . . . . ?
C31 C00G C32 C00G -179.7(3) . . . 4_556 ?
C31 C00W C01B C30 0.4(7) . . . . ?
C31 C00Z C019 C30 -1.1(6) . . . . ?
C36 C00D C34 C00G -179.8(2) . . . 4_556 ?
C36 C00D C33 C00G -179.6(2) . . . . ?
C36 C00D C35 C00D 179.9(3) . . . 4_556 ?
C00L C41 C014 C01P -176.8(4) . . . . ?
C00L C41 C018 C01I 175.0(4) . . . . ?
C00L C40 C015 C01H 176.6(4) . . . . ?
C00L C40 C020 C027 -176.3(6) . . . . ?
C00L C00V C012 C01J -174.7(4) . . . . ?
C00L C00V C01G C01V 176.1(4) . . . . ?
F4 C01Y C021 C01X 179.3(6) . . . . ?
C33 C00D C34 C00G 58.9(3) . . . 4_556 ?
C33 C00D C36 C00X -130.7(3) . . . . ?
C33 C00D C36 C013 50.7(4) . . . . ?
C33 C00D C35 C00D -58.86(18) . . . 4_556 ?
C33 C00G C31 C00W -112.1(4) . . . . ?
C33 C00G C31 C00Z 63.7(4) . . . . ?
C33 C00G C32 C00G -58.55(18) . . . 4_556 ?
F1 C01U C027 C020 -178.0(7) . . . . ?
C41 C00L C40 C015 -104.5(5) . . . . ?
C41 C00L C40 C020 72.3(5) . . . . ?
C41 C00L C00V C012 -163.2(4) . . . . ?
C41 C00L C00V C01G 20.4(5) . . . . ?
C41 C014 C01P C01Q 1.8(7) . . . . ?
C41 C018 C01I C01Q 2.0(7) . . . . ?
C37 C38 C011 C013 -1.8(6) . . . . ?
C32 C00G C31 C00W 8.3(4) . . . . ?
C32 C00G C31 C00Z -175.9(3) . . . . ?
C32 C00G C33 C00D 58.1(3) . . . . ?
C40 C00L C41 C014 -158.4(3) . . . . ?
C40 C00L C41 C018 25.2(5) . . . . ?
C40 C00L C00V C012 69.6(4) . . . . ?
C40 C00L C00V C01G -106.9(4) . . . . ?
C40 C015 C01H C01U 3.4(7) . . . . ?
C40 C020 C027 C01U -4.1(12) . . . . ?
C35 C00D C34 C00G -58.2(3) . . . 4_556 ?
C35 C00D C36 C00X -11.1(4) . . . . ?
C35 C00D C36 C013 170.3(3) . . . . ?
C35 C00D C33 C00G 59.0(3) . . . . ?
C39 C010 C01A C01L -93.4(5) . . . . ?
C39 C010 C01A C023 85.7(6) . . . . ?
C39 C01C C01O C017 -2.5(8) . . . . ?
C39 C01E C01R C017 1.5(7) . . . . ?
C00V C00L C41 C014 76.3(4) . . . . ?
C00V C00L C41 C018 -100.1(4) . . . . ?
C00V C00L C40 C015 21.5(5) . . . . ?
C00V C00L C40 C020 -161.8(5) . . . . ?
C00V C012 C01J C01D -1.4(8) . . . . ?
C00V C01G C01V C01D -1.2(9) . . . . ?
C00W C31 C00Z C019 -1.3(6) . . . . ?
C00X C36 C013 C011 1.5(5) . . . . ?
C00Y C010 C01A C01L 142.9(4) . . . . ?
C00Y C010 C01A C023 -38.0(6) . . . . ?
C00Y C016 C01M C01Y 0.0(8) . . . . ?
C00Y C01X C021 C01Y -0.9(9) . . . . ?
C00Z C31 C00W C01B 1.7(6) . . . . ?
C010 C39 C01C C01O -179.9(4) . . . . ?
C010 C39 C01E C01R -179.7(4) . . . . ?
C010 C00Y C016 C01M 177.7(4) . . . . ?
C010 C00Y C01X C021 -177.2(5) . . . . ?
C010 C01A C01L C01Z 179.6(5) . . . . ?
C010 C01A C023 C029 -178.2(8) . . . . ?
C011 C38 C37 C00X 2.0(5) . . . . ?
C012 C00V C01G C01V -0.5(7) . . . . ?
C013 C36 C00X C37 -1.3(5) . . . . ?
C014 C41 C018 C01I -1.6(6) . . . . ?
C014 C01P C01Q F2 179.1(4) . . . . ?
C014 C01P C01Q C01I -1.4(8) . . . . ?
C015 C40 C020 C027 0.7(10) . . . . ?
C015 C01H C01U F1 178.5(5) . . . . ?
C015 C01H C01U C027 -7.0(9) . . . . ?
C016 C00Y C010 N1 39.5(5) . . . . ?
C016 C00Y C010 C39 155.7(4) . . . . ?
C016 C00Y C010 C01A -80.0(5) . . . . ?
C016 C00Y C01X C021 -0.5(7) . . . . ?
C016 C01M C01Y F4 -178.8(5) . . . . ?
C016 C01M C01Y C021 -1.5(9) . . . . ?
C018 C41 C014 C01P -0.3(6) . . . . ?
C018 C01I C01Q F2 179.1(4) . . . . ?
C018 C01I C01Q C01P -0.4(8) . . . . ?
C019 C30 C01B C00W -3.0(6) . . . . ?
C01A C01L C01Z C024 -1.7(10) . . . . ?
C01A C023 C029 C024 -1.3(16) . . . . ?
C01B C30 C019 C00Z 3.3(6) . . . . ?
C01C C39 C010 N1 -122.2(4) . . . . ?
C01C C39 C010 C00Y 119.8(4) . . . . ?
C01C C39 C010 C01A -3.5(5) . . . . ?
C01C C39 C01E C01R -1.7(6) . . . . ?
C01E C39 C010 N1 55.6(4) . . . . ?
C01E C39 C010 C00Y -62.4(5) . . . . ?
C01E C39 C010 C01A 174.3(4) . . . . ?
C01E C39 C01C C01O 2.3(7) . . . . ?
O01F C01N C022 C01S -148.2(6) . . . . ?
O01F C01N C026 C025 174.7(7) . . . . ?
O01F C01N C026 C02B -10.0(12) . . . . ?
C01G C00V C012 C01J 1.8(7) . . . . ?
C01H C01U C027 C020 7.5(12) . . . . ?
C01J C01D C01V C01G 1.6(10) . . . . ?
C01K C01S C01T C028 -78.2(8) . . . . ?
C01K C01S C01T C42 101.2(9) . . . . ?
C01K C01S C022 C01N -53.9(7) . . . . ?
C01K C025 C026 C01N 2.6(11) . . . . ?
C01K C025 C026 C02B -172.2(9) . . . . ?
C01L C01A C023 C029 1.0(11) . . . . ?
C01L C01Z C024 F5 -179.1(7) . . . . ?
C01L C01Z C024 C029 1.4(14) . . . . ?
C01M C01Y C021 C01X 2.0(10) . . . . ?
C01O C017 C01R C01E -1.8(7) . . . . ?
C01R C017 C01O C01C 2.2(8) . . . . ?
C01S C01K C025 C026 -23.5(9) . . . . ?
C01T C01S C022 C01N -179.1(5) . . . . ?
C01V C01D C01J C012 -0.3(9) . . . . ?
F5 C024 C029 C023 -179.5(9) . . . . ?
C01X C00Y C010 N1 -143.8(4) . . . . ?
C01X C00Y C010 C39 -27.6(5) . . . . ?
C01X C00Y C010 C01A 96.8(5) . . . . ?
C01X C00Y C016 C01M 1.0(7) . . . . ?
C01Z C024 C029 C023 0.0(17) . . . . ?
C020 C40 C015 C01H -0.2(7) . . . . ?
C022 C01N C026 C025 -8.4(10) . . . . ?
C022 C01N C026 C02B 166.9(8) . . . . ?
C022 C01S C01T C028 46.4(9) . . . . ?
C022 C01S C01T C42 -134.2(9) . . . . ?
C023 C01A C01L C01Z 0.4(8) . . . . ?
C025 C01K C01S C01T 174.8(5) . . . . ?
C025 C01K C01S C022 48.1(7) . . . . ?
C026 C01N C022 C01S 34.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.922 3139.1 700.4 ?
2 0.000 0.627 0.667 12.3 0.0 ?
3 0.373 0.373 0.000 12.3 0.0 ?
4 0.627 0.000 0.333 12.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_exp_2165
_audit_block_doi                 10.5517/ccdc.csd.cc2d5cpn
_database_code_depnum_ccdc_archive 'CCDC 2209701'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-F_uni(-)
_chemical_formula_moiety         'C17 H14 O6 S2, 2(C19 H15 F3 N), C10 H14 O'
_chemical_formula_sum            'C65 H58 F6 N2 O7 S2'
_chemical_formula_weight         1157.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   27.3099(2)
_cell_length_b                   27.3099(2)
_cell_length_c                   17.1255(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11061.5(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    15422
_cell_measurement_temperature    213
_cell_measurement_theta_max      71.6030
_cell_measurement_theta_min      3.7270
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42469
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.186
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  30.00   0.50    4.50    --    0.00  37.00-120.00   86
  2  ω    -16.00  61.00   0.50    4.50    --    0.00  37.00 120.00  154
  3  ω     39.00  66.00   0.50    4.50    --    0.00  37.00-120.00   54
  4  ω     85.00 111.00   0.50   12.00    --   94.90  30.00  90.00   52
  5  ω      7.00 100.00   0.50   12.00    --   94.90 -37.00 -99.00  186
  6  ω    144.00 183.00   0.50   12.00    --   94.90  30.00  90.00   78
  7  ω     81.00 184.00   0.50   12.00    --   94.90  30.00-180.00  206
  8  ω      9.00  99.00   0.50   12.00    --   94.90 -77.00-120.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0505444000
_diffrn_orient_matrix_UB_12      0.0125471000
_diffrn_orient_matrix_UB_13      0.0529206000
_diffrn_orient_matrix_UB_21      -0.0333013000
_diffrn_orient_matrix_UB_22      0.0013841000
_diffrn_orient_matrix_UB_23      0.0717391000
_diffrn_orient_matrix_UB_31      -0.0240015000
_diffrn_orient_matrix_UB_32      -0.0639408000
_diffrn_orient_matrix_UB_33      0.0119955000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                12087
_reflns_number_total             14307
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 4590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         14307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      0.941
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H31A(0.5) H31B(0.5) H34A(0.5) H34B(0.5)
3.a Ternary CH refined with riding coordinates:
 C01U(H01U)
3.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C31(H31A,H31B), C34(H34A,H34B), C01M(H01A,
 H01B), C022(H02A,H02B)
3.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S),
 C01T(H01T), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021), C023(H023),
 C025(H025), C028(H028), C029(H029)
3.d X=CH2 refined with riding coordinates:
 C40(H40A,H40B)
3.e Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C027(H02C,H02D,H02E), C02B(H02F,H02G,H02H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48807(3) 0.42757(3) 0.85738(4) 0.05481(17) Uani 1 1 d . . . . .
S2 S 0.63892(3) 0.90093(3) 0.59199(4) 0.05363(17) Uani 1 1 d . . . . .
O003 O 0.58608(10) 0.88722(9) 0.62911(15) 0.0656(6) Uani 1 1 d . . . . .
O004 O 0.68703(9) 0.93169(9) 0.64454(13) 0.0618(5) Uani 1 1 d . . . . .
O005 O 0.64770(11) 0.92986(9) 0.51770(13) 0.0668(6) Uani 1 1 d . . . . .
O006 O 0.47086(13) 0.45758(13) 0.90794(15) 0.0867(8) Uani 1 1 d . . . . .
N2 N 0.49352(10) 0.89936(10) 0.61296(15) 0.0560(6) Uani 1 1 d . . . . .
H2A H 0.506023 0.934713 0.597167 0.067 Uiso 1 1 calc R U . . .
H2B H 0.521321 0.891406 0.609532 0.067 Uiso 1 1 calc R U . . .
H2C H 0.481928 0.895665 0.662288 0.067 Uiso 1 1 calc R U . . .
O008 O 0.53151(12) 0.42011(14) 0.89232(16) 0.0881(8) Uani 1 1 d . . . . .
N1 N 0.33594(11) 0.28825(11) 0.86929(14) 0.0570(5) Uani 1 1 d . . . . .
H1A H 0.313290 0.302328 0.860284 0.068 Uiso 1 1 calc R U . . .
H1B H 0.371554 0.314556 0.859387 0.068 Uiso 1 1 calc R U . . .
H1C H 0.332827 0.277605 0.919011 0.068 Uiso 1 1 calc R U . . .
F5 F 0.43653(16) 0.13332(16) 0.93658(17) 0.1291(13) Uani 1 1 d . . . . .
C36 C 0.51856(12) 0.47011(12) 0.77440(17) 0.0514(6) Uani 1 1 d . . . . .
C38 C 0.56526(11) 0.53956(12) 0.64325(16) 0.0473(6) Uani 1 1 d . . . . .
C00D C 0.59063(11) 0.57796(11) 0.57252(15) 0.0461(5) Uani 1 1 d . . . . .
O00E O 0.44247(15) 0.37539(12) 0.82988(16) 0.1092(12) Uani 1 1 d . . . . .
C00F C 0.62401(11) 0.67624(11) 0.51746(16) 0.0462(6) Uani 1 1 d . . . . .
C32 C 0.62901(12) 0.73338(11) 0.53468(17) 0.0482(6) Uani 1 1 d . . . . .
F2 F 0.50838(16) 0.90946(14) 0.24594(15) 0.1202(10) Uani 1 1 d . . . . .
C35 C 0.64920(11) 0.58530(12) 0.55491(16) 0.0481(6) Uani 1 1 d . . . . .
H35A H 0.645461 0.548593 0.545123 0.058 Uiso 1 1 calc R U . . .
H35B H 0.673647 0.601821 0.599864 0.058 Uiso 1 1 calc R U . . .
F3 F 0.38897(17) 0.63499(11) 0.6287(3) 0.1464(14) Uani 1 1 d . . . . .
C39 C 0.44467(12) 0.85905(12) 0.56173(19) 0.0560(7) Uani 1 1 d . . . . .
C30 C 0.63547(12) 0.83645(11) 0.57107(17) 0.0511(6) Uani 1 1 d . . . . .
C33 C 0.59803(11) 0.63692(11) 0.58810(16) 0.0467(5) Uani 1 1 d . . . . .
H33A H 0.561501 0.633031 0.599868 0.056 Uiso 1 1 calc R U . . .
H33B H 0.622252 0.653610 0.633216 0.056 Uiso 1 1 calc R U . . .
F4 F 0.38493(18) 0.3118(2) 0.50791(16) 0.1443(13) Uani 1 1 d . . . . .
C31 C 0.68176(14) 0.68176(14) 0.500000 0.0485(8) Uani 1 2 d S T P . .
H31A H 0.706550 0.698745 0.544524 0.058 Uiso 0.5 1 calc R U P . .
H31B H 0.698743 0.706548 0.455473 0.058 Uiso 0.5 1 calc R U P . .
C00P C 0.46266(13) 0.87580(13) 0.4766(2) 0.0599(7) Uani 1 1 d . . . . .
C37 C 0.49591(14) 0.45039(13) 0.70141(18) 0.0603(7) Uani 1 1 d . . . . .
H37 H 0.465421 0.413965 0.695517 0.072 Uiso 1 1 calc R U . . .
F1 F 0.26019(12) 0.88692(17) 0.6454(2) 0.1438(14) Uani 1 1 d . . . . .
C34 C 0.55302(13) 0.55302(13) 0.500000 0.0459(7) Uani 1 2 d S T P . .
H34A H 0.548220 0.515996 0.489264 0.055 Uiso 0.5 1 calc R U P . .
H34B H 0.515995 0.548217 0.510736 0.055 Uiso 0.5 1 calc R U P . .
C00T C 0.39419(14) 0.86611(14) 0.5847(2) 0.0656(8) Uani 1 1 d . . . . .
C00U C 0.68066(13) 0.78295(13) 0.5437(2) 0.0675(9) Uani 1 1 d . . . . .
H00U H 0.714000 0.781931 0.537944 0.081 Uiso 1 1 calc R U . . .
C00V C 0.35001(16) 0.20823(15) 0.84953(19) 0.0639(8) Uani 1 1 d . . . . .
C00W C 0.51895(13) 0.48531(12) 0.63666(17) 0.0560(7) Uani 1 1 d . . . . .
H00W H 0.502987 0.472040 0.587752 0.067 Uiso 1 1 calc R U . . .
C00X C 0.43216(13) 0.79857(13) 0.5790(2) 0.0636(8) Uani 1 1 d . . . . .
C00Y C 0.58017(13) 0.73665(12) 0.5460(2) 0.0591(7) Uani 1 1 d . . . . .
H00Y H 0.544980 0.704176 0.541060 0.071 Uiso 1 1 calc R U . . .
C00Z C 0.58788(13) 0.55786(14) 0.71702(18) 0.0615(7) Uani 1 1 d . . . . .
H00Z H 0.618974 0.593941 0.722748 0.074 Uiso 1 1 calc R U . . .
C010 C 0.33938(15) 0.25979(15) 0.73412(19) 0.0640(8) Uani 1 1 d . . . . .
C011 C 0.56578(13) 0.52434(14) 0.78201(18) 0.0620(8) Uani 1 1 d . . . . .
H011 H 0.582068 0.537573 0.830768 0.074 Uiso 1 1 calc R U . . .
C012 C 0.43028(17) 0.78088(15) 0.6541(2) 0.0763(9) Uani 1 1 d . . . . .
H012 H 0.439153 0.806772 0.694454 0.092 Uiso 1 1 calc R U . . .
C013 C 0.31931(14) 0.23804(14) 0.81727(19) 0.0612(7) Uani 1 1 d . . . . .
C014 C 0.42497(17) 0.87256(17) 0.4209(2) 0.0732(9) Uani 1 1 d . . . . .
H014 H 0.388525 0.863210 0.435573 0.088 Uiso 1 1 calc R U . . .
C015 C 0.3354(2) 0.30515(19) 0.7045(2) 0.0849(11) Uani 1 1 d . . . . .
H015 H 0.322285 0.323866 0.736010 0.102 Uiso 1 1 calc R U . . .
C016 C 0.51718(17) 0.89111(17) 0.4521(2) 0.0748(9) Uani 1 1 d . . . . .
H016 H 0.543527 0.893642 0.488676 0.090 Uiso 1 1 calc R U . . .
C017 C 0.58318(13) 0.78748(12) 0.5645(2) 0.0616(7) Uani 1 1 d . . . . .
H017 H 0.550196 0.788826 0.572516 0.074 Uiso 1 1 calc R U . . .
C018 C 0.34116(15) 0.82053(17) 0.5954(2) 0.0765(10) Uani 1 1 d . . . . .
H018 H 0.335530 0.784172 0.590188 0.092 Uiso 1 1 calc R U . . .
C019 C 0.68337(13) 0.83377(13) 0.5612(2) 0.0684(9) Uani 1 1 d . . . . .
H019 H 0.718408 0.866425 0.566164 0.082 Uiso 1 1 calc R U . . .
C01A C 0.4083(3) 0.1584(2) 0.9092(2) 0.0921(14) Uani 1 1 d . . . . .
C01B C 0.4038(2) 0.68907(18) 0.6119(4) 0.1022(16) Uani 1 1 d . . . . .
C01C C 0.25473(17) 0.20017(16) 0.8194(2) 0.0755(9) Uani 1 1 d . . . . .
C01D C 0.3221(2) 0.15282(18) 0.8723(3) 0.0886(12) Uani 1 1 d . . . . .
H01D H 0.282930 0.131712 0.867882 0.106 Uiso 1 1 calc R U . . .
C01E C 0.4154(2) 0.72495(18) 0.6727(3) 0.0929(13) Uani 1 1 d . . . . .
H01E H 0.413606 0.713219 0.724078 0.112 Uiso 1 1 calc R U . . .
C01F C 0.29590(16) 0.8278(2) 0.6139(3) 0.0875(11) Uani 1 1 d . . . . .
H01F H 0.259774 0.796690 0.619222 0.105 Uiso 1 1 calc R U . . .
O01G O 0.2492(2) 0.68489(18) 0.5474(3) 0.1465(16) Uani 1 1 d . . . . .
C01H C 0.42020(19) 0.76032(15) 0.5194(3) 0.0852(11) Uani 1 1 d . . . . .
H01H H 0.421238 0.771249 0.467736 0.102 Uiso 1 1 calc R U . . .
C01I C 0.40807(17) 0.23854(17) 0.8588(2) 0.0714(9) Uani 1 1 d . . . . .
H01I H 0.427938 0.276572 0.845067 0.086 Uiso 1 1 calc R U . . .
C01J C 0.2302(2) 0.6389(2) 0.5821(4) 0.1067(15) Uani 1 1 d . . . . .
C01K C 0.4405(2) 0.88298(19) 0.3437(3) 0.0887(12) Uani 1 1 d . . . . .
H01K H 0.414239 0.879400 0.306327 0.106 Uiso 1 1 calc R U . . .
C01L C 0.22233(16) 0.19973(18) 0.8800(2) 0.0799(10) Uani 1 1 d . . . . .
H01L H 0.239737 0.223698 0.922177 0.096 Uiso 1 1 calc R U . . .
C01M C 0.1897(2) 0.5329(2) 0.6630(3) 0.0993(14) Uani 1 1 d . . . . .
H01A H 0.152501 0.505503 0.643830 0.119 Uiso 1 1 calc R U . . .
H01B H 0.199765 0.514948 0.703987 0.119 Uiso 1 1 calc R U . . .
C01N C 0.4370(2) 0.2131(2) 0.8882(2) 0.0896(12) Uani 1 1 d . . . . .
H01N H 0.476084 0.233657 0.893356 0.108 Uiso 1 1 calc R U . . .
C01O C 0.3522(3) 0.1273(2) 0.9025(3) 0.1035(16) Uani 1 1 d . . . . .
H01O H 0.333240 0.089457 0.917343 0.124 Uiso 1 1 calc R U . . .
C01P C 0.4944(2) 0.89857(17) 0.3219(2) 0.0792(10) Uani 1 1 d . . . . .
C01Q C 0.30482(17) 0.8800(2) 0.6239(3) 0.0970(14) Uani 1 1 d . . . . .
C01R C 0.3512(2) 0.3225(2) 0.6278(3) 0.1013(14) Uani 1 1 d . . . . .
H01R H 0.348990 0.352934 0.607683 0.122 Uiso 1 1 calc R U . . .
C01S C 0.5329(2) 0.9027(2) 0.3742(3) 0.0880(11) Uani 1 1 d . . . . .
H01S H 0.569408 0.913060 0.358516 0.106 Uiso 1 1 calc R U . . .
C01T C 0.4065(2) 0.70486(18) 0.5373(4) 0.1083(17) Uani 1 1 d . . . . .
H01T H 0.399186 0.679008 0.497329 0.130 Uiso 1 1 calc R U . . .
C01U C 0.2321(2) 0.5500(2) 0.5970(3) 0.0913(12) Uani 1 1 d . . . . .
H01U H 0.269905 0.571377 0.620209 0.110 Uiso 1 1 calc R U . . .
C01V C 0.2282(3) 0.4979(3) 0.5580(3) 0.1222(18) Uani 1 1 d . . . . .
C01W C 0.3586(2) 0.2324(2) 0.6864(2) 0.0894(12) Uani 1 1 d . . . . .
H01W H 0.361369 0.202039 0.705709 0.107 Uiso 1 1 calc R U . . .
F6 F 0.08267(14) 0.0928(2) 0.8193(3) 0.201(2) Uani 1 1 d . . . . .
C01Y C 0.3698(2) 0.2943(3) 0.5824(2) 0.1005(15) Uani 1 1 d . . . . .
C01Z C 0.1641(2) 0.1646(2) 0.8808(3) 0.1049(15) Uani 1 1 d . . . . .
H01Z H 0.142605 0.165855 0.922019 0.126 Uiso 1 1 calc R U . . .
C020 C 0.3739(3) 0.2499(3) 0.6096(3) 0.1113(18) Uani 1 1 d . . . . .
H020 H 0.386751 0.231331 0.577215 0.134 Uiso 1 1 calc R U . . .
C021 C 0.40103(18) 0.91895(17) 0.5928(4) 0.1091(18) Uani 1 1 d . . . . .
H021 H 0.436638 0.950499 0.585729 0.131 Uiso 1 1 calc R U . . .
C022 C 0.2259(2) 0.5882(2) 0.5419(3) 0.1028(14) Uani 1 1 d . . . . .
H02A H 0.189460 0.567679 0.516043 0.123 Uiso 1 1 calc R U . . .
H02B H 0.255013 0.600627 0.502165 0.123 Uiso 1 1 calc R U . . .
C023 C 0.2276(3) 0.1628(3) 0.7578(4) 0.153(3) Uani 1 1 d . . . . .
H023 H 0.248164 0.162706 0.714675 0.184 Uiso 1 1 calc R U . . .
C024 C 0.1392(3) 0.1288(3) 0.8214(5) 0.148(3) Uani 1 1 d . . . . .
C025 C 0.1879(2) 0.5815(3) 0.6955(4) 0.1149(17) Uani 1 1 d . . . . .
H025 H 0.172978 0.578305 0.745337 0.138 Uiso 1 1 calc R U . . .
C026 C 0.2065(3) 0.6302(3) 0.6574(5) 0.137(2) Uani 1 1 d . . . . .
C027 C 0.1827(4) 0.4639(3) 0.5052(4) 0.148(3) Uani 1 1 d . . . . .
H02C H 0.147955 0.459437 0.525560 0.222 Uiso 1 1 calc R U . . .
H02D H 0.179499 0.427412 0.499630 0.222 Uiso 1 1 calc R U . . .
H02E H 0.190283 0.482100 0.455155 0.222 Uiso 1 1 calc R U . . .
C028 C 0.3556(2) 0.9262(2) 0.6114(5) 0.148(3) Uani 1 1 d . . . . .
H028 H 0.360160 0.962249 0.615097 0.178 Uiso 1 1 calc R U . . .
C029 C 0.1690(3) 0.1254(4) 0.7613(6) 0.187(4) Uani 1 1 d . . . . .
H029 H 0.150961 0.098544 0.722352 0.224 Uiso 1 1 calc R U . . .
C40 C 0.2716(6) 0.4874(6) 0.5737(6) 0.263(7) Uani 1 1 d . . . . .
H40A H 0.272305 0.457251 0.549681 0.316 Uiso 1 1 calc R U . . .
H40B H 0.300149 0.510544 0.608217 0.316 Uiso 1 1 calc R U . . .
C02B C 0.1977(7) 0.6780(5) 0.6943(8) 0.282(7) Uani 1 1 d . . . . .
H02F H 0.172857 0.663069 0.738500 0.423 Uiso 1 1 calc R U . . .
H02G H 0.181326 0.691284 0.656157 0.423 Uiso 1 1 calc R U . . .
H02H H 0.233517 0.708741 0.710879 0.423 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
S1 O006 1.424(3) . ?
S1 O008 1.431(3) . ?
S1 C36 1.759(3) . ?
S1 O00E 1.424(3) . ?
S2 O003 1.444(2) . ?
S2 O004 1.462(2) . ?
S2 O005 1.453(2) . ?
S2 C30 1.753(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C39 1.514(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C013 1.502(4) . ?
F5 C01A 1.346(4) . ?
C36 C37 1.379(4) . ?
C36 C011 1.401(4) . ?
C38 C00D 1.523(4) . ?
C38 C00W 1.391(4) . ?
C38 C00Z 1.385(4) . ?
C00D C35 1.539(4) . ?
C00D C33 1.543(4) . ?
C00D C34 1.537(3) . ?
C00F C32 1.526(4) . ?
C00F C35 1.555(4) 4_556 ?
C00F C33 1.536(4) . ?
C00F C31 1.537(3) . ?
C32 C00U 1.392(4) . ?
C32 C00Y 1.394(4) . ?
F2 C01P 1.346(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
F3 C01B 1.352(5) . ?
C39 C00P 1.534(5) . ?
C39 C00T 1.535(4) . ?
C39 C00X 1.539(4) . ?
C30 C017 1.389(4) . ?
C30 C019 1.357(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
F4 C01Y 1.353(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C00P C014 1.373(5) . ?
C00P C016 1.394(5) . ?
C37 H37 0.9300 . ?
C37 C00W 1.391(4) . ?
F1 C01Q 1.374(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C00T C018 1.370(5) . ?
C00T C021 1.366(5) . ?
C00U H00U 0.9300 . ?
C00U C019 1.385(4) . ?
C00V C013 1.534(4) . ?
C00V C01D 1.367(5) . ?
C00V C01I 1.383(5) . ?
C00W H00W 0.9300 . ?
C00X C012 1.366(5) . ?
C00X C01H 1.377(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.386(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.374(4) . ?
C010 C013 1.535(5) . ?
C010 C015 1.392(5) . ?
C010 C01W 1.376(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01E 1.407(5) . ?
C013 C01C 1.535(5) . ?
C014 H014 0.9300 . ?
C014 C01K 1.373(6) . ?
C015 H015 0.9300 . ?
C015 C01R 1.390(6) . ?
C016 H016 0.9300 . ?
C016 C01S 1.389(6) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.383(6) . ?
C019 H019 0.9300 . ?
C01A C01N 1.342(7) . ?
C01A C01O 1.334(8) . ?
C01B C01E 1.354(7) . ?
C01B C01T 1.340(8) . ?
C01C C01L 1.361(6) . ?
C01C C023 1.394(6) . ?
C01D H01D 0.9300 . ?
C01D C01O 1.416(6) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01Q 1.332(7) . ?
O01G C01J 1.244(7) . ?
C01H H01H 0.9300 . ?
C01H C01T 1.400(6) . ?
C01I H01I 0.9300 . ?
C01I C01N 1.382(5) . ?
C01J C022 1.497(8) . ?
C01J C026 1.408(9) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.365(7) . ?
C01L H01L 0.9300 . ?
C01L C01Z 1.388(6) . ?
C01M H01A 0.9700 . ?
C01M H01B 0.9700 . ?
C01M C01U 1.515(7) . ?
C01M C025 1.465(8) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P C01S 1.341(6) . ?
C01Q C028 1.347(7) . ?
C01R H01R 0.9300 . ?
C01R C01Y 1.358(7) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9800 . ?
C01U C01V 1.526(8) . ?
C01U C022 1.481(7) . ?
C01V C027 1.439(9) . ?
C01V C40 1.376(10) . ?
C01W H01W 0.9300 . ?
C01W C020 1.392(6) . ?
F6 C024 1.355(7) . ?
C01Y C020 1.354(7) . ?
C01Z H01Z 0.9300 . ?
C01Z C024 1.336(9) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C028 1.388(6) . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C023 H023 0.9300 . ?
C023 C029 1.405(9) . ?
C024 C029 1.342(11) . ?
C025 H025 0.9300 . ?
C025 C026 1.332(9) . ?
C026 C02B 1.573(11) . ?
C027 H02C 0.9600 . ?
C027 H02D 0.9600 . ?
C027 H02E 0.9600 . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C40 H40A 0.9300 . ?
C40 H40B 0.9300 . ?
C02B H02F 0.9600 . ?
C02B H02G 0.9600 . ?
C02B H02H 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 S1 O008 111.30(18) . . ?
O006 S1 C36 107.12(14) . . ?
O006 S1 O00E 113.7(2) . . ?
O008 S1 C36 106.23(14) . . ?
O00E S1 O008 111.6(2) . . ?
O00E S1 C36 106.38(15) . . ?
O003 S2 O004 111.86(14) . . ?
O003 S2 O005 113.47(15) . . ?
O003 S2 C30 106.54(13) . . ?
O004 S2 C30 106.53(13) . . ?
O005 S2 O004 111.71(14) . . ?
O005 S2 C30 106.18(13) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C39 N2 H2A 109.5 . . ?
C39 N2 H2B 109.5 . . ?
C39 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C013 N1 H1A 109.5 . . ?
C013 N1 H1B 109.5 . . ?
C013 N1 H1C 109.5 . . ?
C37 C36 S1 120.2(2) . . ?
C37 C36 C011 119.5(3) . . ?
C011 C36 S1 120.3(2) . . ?
C00W C38 C00D 121.8(2) . . ?
C00Z C38 C00D 120.6(2) . . ?
C00Z C38 C00W 117.5(3) . . ?
C38 C00D C35 109.3(2) . . ?
C38 C00D C33 111.0(2) . . ?
C38 C00D C34 111.4(2) . . ?
C35 C00D C33 108.2(2) . . ?
C34 C00D C35 108.7(2) . . ?
C34 C00D C33 108.2(2) . . ?
C32 C00F C35 109.4(2) . 4_556 ?
C32 C00F C33 109.7(2) . . ?
C32 C00F C31 112.0(2) . . ?
C33 C00F C35 109.2(2) . 4_556 ?
C33 C00F C31 108.4(2) . . ?
C31 C00F C35 108.20(19) . 4_556 ?
C00U C32 C00F 123.0(2) . . ?
C00U C32 C00Y 117.3(3) . . ?
C00Y C32 C00F 119.6(2) . . ?
C00D C35 C00F 110.7(2) . 4_556 ?
C00D C35 H35A 109.5 . . ?
C00D C35 H35B 109.5 . . ?
C00F C35 H35A 109.5 4_556 . ?
C00F C35 H35B 109.5 4_556 . ?
H35A C35 H35B 108.1 . . ?
N2 C39 C00P 107.4(2) . . ?
N2 C39 C00T 106.3(2) . . ?
N2 C39 C00X 108.1(2) . . ?
C00P C39 C00T 112.3(3) . . ?
C00P C39 C00X 111.6(3) . . ?
C00T C39 C00X 110.8(3) . . ?
C017 C30 S2 119.8(2) . . ?
C019 C30 S2 120.7(2) . . ?
C019 C30 C017 119.5(3) . . ?
C00D C33 H33A 109.3 . . ?
C00D C33 H33B 109.3 . . ?
C00F C33 C00D 111.5(2) . . ?
C00F C33 H33A 109.3 . . ?
C00F C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C00F C31 C00F 111.6(3) . 4_556 ?
C00F C31 H31A 109.3 . . ?
C00F C31 H31A 109.3 4_556 . ?
C00F C31 H31B 109.3 . . ?
C00F C31 H31B 109.3 4_556 . ?
H31A C31 H31B 108.0 . . ?
C014 C00P C39 121.5(3) . . ?
C014 C00P C016 117.7(3) . . ?
C016 C00P C39 120.6(3) . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C00W 119.6(3) . . ?
C00W C37 H37 120.2 . . ?
C00D C34 C00D 112.5(3) 4_556 . ?
C00D C34 H34A 109.1 . . ?
C00D C34 H34A 109.1 4_556 . ?
C00D C34 H34B 109.1 . . ?
C00D C34 H34B 109.1 4_556 . ?
H34A C34 H34B 107.8 . . ?
C018 C00T C39 121.8(3) . . ?
C021 C00T C39 120.1(3) . . ?
C021 C00T C018 118.0(4) . . ?
C32 C00U H00U 119.4 . . ?
C019 C00U C32 121.3(3) . . ?
C019 C00U H00U 119.4 . . ?
C01D C00V C013 122.6(4) . . ?
C01D C00V C01I 117.9(3) . . ?
C01I C00V C013 119.4(3) . . ?
C38 C00W C37 121.6(3) . . ?
C38 C00W H00W 119.2 . . ?
C37 C00W H00W 119.2 . . ?
C012 C00X C39 120.6(3) . . ?
C012 C00X C01H 118.5(3) . . ?
C01H C00X C39 120.9(3) . . ?
C32 C00Y H00Y 119.5 . . ?
C017 C00Y C32 121.1(3) . . ?
C017 C00Y H00Y 119.5 . . ?
C38 C00Z H00Z 119.0 . . ?
C011 C00Z C38 122.0(3) . . ?
C011 C00Z H00Z 119.0 . . ?
C015 C010 C013 120.7(3) . . ?
C01W C010 C013 120.0(3) . . ?
C01W C010 C015 119.2(4) . . ?
C36 C011 H011 120.2 . . ?
C00Z C011 C36 119.6(3) . . ?
C00Z C011 H011 120.2 . . ?
C00X C012 H012 118.8 . . ?
C00X C012 C01E 122.4(4) . . ?
C01E C012 H012 118.8 . . ?
N1 C013 C00V 106.0(2) . . ?
N1 C013 C010 108.1(3) . . ?
N1 C013 C01C 108.8(3) . . ?
C00V C013 C010 110.8(3) . . ?
C00V C013 C01C 112.5(3) . . ?
C010 C013 C01C 110.5(3) . . ?
C00P C014 H014 119.7 . . ?
C01K C014 C00P 120.7(4) . . ?
C01K C014 H014 119.7 . . ?
C010 C015 H015 120.1 . . ?
C01R C015 C010 119.9(4) . . ?
C01R C015 H015 120.1 . . ?
C00P C016 H016 119.4 . . ?
C01S C016 C00P 121.2(4) . . ?
C01S C016 H016 119.4 . . ?
C30 C017 H017 120.0 . . ?
C00Y C017 C30 120.0(3) . . ?
C00Y C017 H017 120.0 . . ?
C00T C018 H018 119.5 . . ?
C00T C018 C01F 121.0(4) . . ?
C01F C018 H018 119.5 . . ?
C30 C019 C00U 120.7(3) . . ?
C30 C019 H019 119.6 . . ?
C00U C019 H019 119.6 . . ?
C01N C01A F5 119.7(5) . . ?
C01O C01A F5 118.2(5) . . ?
C01O C01A C01N 122.1(4) . . ?
F3 C01B C01E 117.5(5) . . ?
C01T C01B F3 119.5(5) . . ?
C01T C01B C01E 123.0(4) . . ?
C01L C01C C013 123.1(3) . . ?
C01L C01C C023 117.7(5) . . ?
C023 C01C C013 119.2(4) . . ?
C00V C01D H01D 119.7 . . ?
C00V C01D C01O 120.6(4) . . ?
C01O C01D H01D 119.7 . . ?
C012 C01E H01E 121.7 . . ?
C01B C01E C012 116.7(5) . . ?
C01B C01E H01E 121.7 . . ?
C018 C01F H01F 120.5 . . ?
C01Q C01F C018 119.0(4) . . ?
C01Q C01F H01F 120.5 . . ?
C00X C01H H01H 120.2 . . ?
C00X C01H C01T 119.5(5) . . ?
C01T C01H H01H 120.2 . . ?
C00V C01I H01I 119.6 . . ?
C01N C01I C00V 120.9(4) . . ?
C01N C01I H01I 119.6 . . ?
O01G C01J C022 120.9(6) . . ?
O01G C01J C026 122.2(6) . . ?
C026 C01J C022 116.6(5) . . ?
C014 C01K H01K 119.9 . . ?
C01P C01K C014 120.2(4) . . ?
C01P C01K H01K 119.9 . . ?
C01C C01L H01L 119.0 . . ?
C01C C01L C01Z 121.9(4) . . ?
C01Z C01L H01L 119.0 . . ?
H01A C01M H01B 107.9 . . ?
C01U C01M H01A 109.2 . . ?
C01U C01M H01B 109.2 . . ?
C025 C01M H01A 109.2 . . ?
C025 C01M H01B 109.2 . . ?
C025 C01M C01U 111.8(5) . . ?
C01A C01N C01I 119.7(5) . . ?
C01A C01N H01N 120.2 . . ?
C01I C01N H01N 120.2 . . ?
C01A C01O C01D 118.8(4) . . ?
C01A C01O H01O 120.6 . . ?
C01D C01O H01O 120.6 . . ?
F2 C01P C01K 118.4(4) . . ?
C01S C01P F2 120.2(4) . . ?
C01S C01P C01K 121.3(4) . . ?
C01F C01Q F1 118.8(4) . . ?
C01F C01Q C028 122.3(4) . . ?
C028 C01Q F1 118.8(5) . . ?
C015 C01R H01R 120.4 . . ?
C01Y C01R C015 119.2(4) . . ?
C01Y C01R H01R 120.4 . . ?
C016 C01S H01S 120.6 . . ?
C01P C01S C016 118.9(4) . . ?
C01P C01S H01S 120.6 . . ?
C01B C01T C01H 119.9(4) . . ?
C01B C01T H01T 120.0 . . ?
C01H C01T H01T 120.0 . . ?
C01M C01U H01U 107.2 . . ?
C01M C01U C01V 110.7(5) . . ?
C01V C01U H01U 107.2 . . ?
C022 C01U C01M 110.7(4) . . ?
C022 C01U H01U 107.2 . . ?
C022 C01U C01V 113.5(4) . . ?
C027 C01V C01U 120.8(5) . . ?
C40 C01V C01U 116.2(7) . . ?
C40 C01V C027 122.9(7) . . ?
C010 C01W H01W 119.8 . . ?
C010 C01W C020 120.4(4) . . ?
C020 C01W H01W 119.8 . . ?
F4 C01Y C01R 118.2(5) . . ?
F4 C01Y C020 119.6(5) . . ?
C020 C01Y C01R 122.2(4) . . ?
C01L C01Z H01Z 120.5 . . ?
C024 C01Z C01L 119.1(5) . . ?
C024 C01Z H01Z 120.5 . . ?
C01W C020 H020 120.4 . . ?
C01Y C020 C01W 119.1(4) . . ?
C01Y C020 H020 120.4 . . ?
C00T C021 H021 119.5 . . ?
C00T C021 C028 121.0(4) . . ?
C028 C021 H021 119.5 . . ?
C01J C022 H02A 109.2 . . ?
C01J C022 H02B 109.2 . . ?
C01U C022 C01J 112.0(5) . . ?
C01U C022 H02A 109.2 . . ?
C01U C022 H02B 109.2 . . ?
H02A C022 H02B 107.9 . . ?
C01C C023 H023 120.1 . . ?
C01C C023 C029 119.8(7) . . ?
C029 C023 H023 120.1 . . ?
C01Z C024 F6 121.9(8) . . ?
C01Z C024 C029 122.0(6) . . ?
C029 C024 F6 116.1(7) . . ?
C01M C025 H025 118.3 . . ?
C026 C025 C01M 123.3(6) . . ?
C026 C025 H025 118.3 . . ?
C01J C026 C02B 118.4(8) . . ?
C025 C026 C01J 122.1(6) . . ?
C025 C026 C02B 119.4(9) . . ?
C01V C027 H02C 109.5 . . ?
C01V C027 H02D 109.5 . . ?
C01V C027 H02E 109.5 . . ?
H02C C027 H02D 109.5 . . ?
H02C C027 H02E 109.5 . . ?
H02D C027 H02E 109.5 . . ?
C01Q C028 C021 118.5(4) . . ?
C01Q C028 H028 120.7 . . ?
C021 C028 H028 120.7 . . ?
C023 C029 H029 120.3 . . ?
C024 C029 C023 119.4(7) . . ?
C024 C029 H029 120.3 . . ?
C01V C40 H40A 120.0 . . ?
C01V C40 H40B 120.0 . . ?
H40A C40 H40B 120.0 . . ?
C026 C02B H02F 109.5 . . ?
C026 C02B H02G 109.5 . . ?
C026 C02B H02H 109.5 . . ?
H02F C02B H02G 109.5 . . ?
H02F C02B H02H 109.5 . . ?
H02G C02B H02H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C36 C37 C00W 177.3(2) . . . . ?
S1 C36 C011 C00Z -177.7(3) . . . . ?
S2 C30 C017 C00Y 178.4(3) . . . . ?
S2 C30 C019 C00U -179.2(3) . . . . ?
O003 S2 C30 C017 22.6(3) . . . . ?
O003 S2 C30 C019 -157.4(3) . . . . ?
O004 S2 C30 C017 142.2(3) . . . . ?
O004 S2 C30 C019 -37.8(3) . . . . ?
O005 S2 C30 C017 -98.6(3) . . . . ?
O005 S2 C30 C019 81.4(3) . . . . ?
O006 S1 C36 C37 -120.2(3) . . . . ?
O006 S1 C36 C011 59.5(3) . . . . ?
N2 C39 C00P C014 -143.3(3) . . . . ?
N2 C39 C00P C016 41.2(4) . . . . ?
N2 C39 C00T C018 -135.5(4) . . . . ?
N2 C39 C00T C021 46.4(5) . . . . ?
N2 C39 C00X C012 44.5(4) . . . . ?
N2 C39 C00X C01H -138.3(3) . . . . ?
O008 S1 C36 C37 120.8(3) . . . . ?
O008 S1 C36 C011 -59.6(3) . . . . ?
N1 C013 C01C C01L -24.3(5) . . . . ?
N1 C013 C01C C023 157.9(5) . . . . ?
F5 C01A C01N C01I 178.8(4) . . . . ?
F5 C01A C01O C01D -178.7(4) . . . . ?
C36 C37 C00W C38 1.3(5) . . . . ?
C38 C00D C35 C00F 179.6(2) . . . 4_556 ?
C38 C00D C33 C00F 179.5(2) . . . . ?
C38 C00D C34 C00D -179.4(2) . . . 4_556 ?
C38 C00Z C011 C36 -0.7(5) . . . . ?
C00D C38 C00W C37 -180.0(3) . . . . ?
C00D C38 C00Z C011 179.7(3) . . . . ?
O00E S1 C36 C37 1.7(3) . . . . ?
O00E S1 C36 C011 -178.6(3) . . . . ?
C00F C32 C00U C019 -178.4(3) . . . . ?
C00F C32 C00Y C017 177.7(3) . . . . ?
C32 C00F C33 C00D 178.4(2) . . . . ?
C32 C00F C31 C00F -179.9(3) . . . 4_556 ?
C32 C00U C019 C30 1.0(6) . . . . ?
C32 C00Y C017 C30 0.8(5) . . . . ?
F2 C01P C01S C016 -180.0(4) . . . . ?
C35 C00D C33 C00F 59.6(3) . . . . ?
C35 C00D C34 C00D -58.90(16) . . . 4_556 ?
C35 C00F C32 C00U -128.1(3) 4_556 . . . ?
C35 C00F C32 C00Y 55.3(4) 4_556 . . . ?
C35 C00F C33 C00D 58.6(3) 4_556 . . . ?
C35 C00F C31 C00F -59.25(16) 4_556 . . 4_556 ?
F3 C01B C01E C012 -179.4(4) . . . . ?
F3 C01B C01T C01H 178.1(5) . . . . ?
C39 C00P C014 C01K -174.3(3) . . . . ?
C39 C00P C016 C01S 175.6(3) . . . . ?
C39 C00T C018 C01F -178.1(4) . . . . ?
C39 C00T C021 C028 178.2(6) . . . . ?
C39 C00X C012 C01E 175.8(4) . . . . ?
C39 C00X C01H C01T -177.1(4) . . . . ?
C33 C00D C35 C00F -59.4(3) . . . 4_556 ?
C33 C00D C34 C00D 58.38(16) . . . 4_556 ?
C33 C00F C32 C00U 112.2(3) . . . . ?
C33 C00F C32 C00Y -64.4(3) . . . . ?
C33 C00F C31 C00F 59.05(15) . . . 4_556 ?
F4 C01Y C020 C01W 179.6(5) . . . . ?
C31 C00F C32 C00U -8.1(4) . . . . ?
C31 C00F C32 C00Y 175.2(2) . . . . ?
C31 C00F C33 C00D -59.0(3) . . . . ?
C00P C39 C00T C018 107.3(4) . . . . ?
C00P C39 C00T C021 -70.8(5) . . . . ?
C00P C39 C00X C012 162.5(3) . . . . ?
C00P C39 C00X C01H -20.4(4) . . . . ?
C00P C014 C01K C01P -2.2(6) . . . . ?
C00P C016 C01S C01P -0.4(6) . . . . ?
C37 C36 C011 C00Z 2.0(5) . . . . ?
F1 C01Q C028 C021 177.5(6) . . . . ?
C34 C00D C35 C00F 57.9(3) . . . 4_556 ?
C34 C00D C33 C00F -58.0(3) . . . . ?
C00T C39 C00P C014 -26.8(4) . . . . ?
C00T C39 C00P C016 157.7(3) . . . . ?
C00T C39 C00X C012 -71.6(4) . . . . ?
C00T C39 C00X C01H 105.6(4) . . . . ?
C00T C018 C01F C01Q -2.3(7) . . . . ?
C00T C021 C028 C01Q 2.2(11) . . . . ?
C00U C32 C00Y C017 0.8(5) . . . . ?
C00V C013 C01C C01L 92.7(4) . . . . ?
C00V C013 C01C C023 -85.0(6) . . . . ?
C00V C01D C01O C01A 0.8(7) . . . . ?
C00V C01I C01N C01A -1.1(6) . . . . ?
C00W C38 C00D C35 -110.5(3) . . . . ?
C00W C38 C00D C33 130.2(3) . . . . ?
C00W C38 C00D C34 9.6(3) . . . . ?
C00W C38 C00Z C011 -0.3(5) . . . . ?
C00X C39 C00P C014 98.3(4) . . . . ?
C00X C39 C00P C016 -77.2(4) . . . . ?
C00X C39 C00T C018 -18.3(5) . . . . ?
C00X C39 C00T C021 163.6(4) . . . . ?
C00X C012 C01E C01B 1.2(7) . . . . ?
C00X C01H C01T C01B 1.5(8) . . . . ?
C00Y C32 C00U C019 -1.7(5) . . . . ?
C00Z C38 C00D C35 69.5(3) . . . . ?
C00Z C38 C00D C33 -49.8(3) . . . . ?
C00Z C38 C00D C34 -170.4(2) . . . . ?
C00Z C38 C00W C37 0.0(5) . . . . ?
C010 C013 C01C C01L -142.8(4) . . . . ?
C010 C013 C01C C023 39.4(6) . . . . ?
C010 C015 C01R C01Y 0.6(8) . . . . ?
C010 C01W C020 C01Y 0.3(9) . . . . ?
C011 C36 C37 C00W -2.3(5) . . . . ?
C012 C00X C01H C01T 0.1(6) . . . . ?
C013 C00V C01D C01O -179.3(4) . . . . ?
C013 C00V C01I C01N 179.6(3) . . . . ?
C013 C010 C015 C01R -176.8(4) . . . . ?
C013 C010 C01W C020 176.4(4) . . . . ?
C013 C01C C01L C01Z -179.2(4) . . . . ?
C013 C01C C023 C029 176.0(7) . . . . ?
C014 C00P C016 C01S -0.1(6) . . . . ?
C014 C01K C01P F2 -178.8(4) . . . . ?
C014 C01K C01P C01S 1.7(7) . . . . ?
C015 C010 C013 N1 -39.3(4) . . . . ?
C015 C010 C013 C00V -155.0(4) . . . . ?
C015 C010 C013 C01C 79.6(4) . . . . ?
C015 C010 C01W C020 0.0(7) . . . . ?
C015 C01R C01Y F4 180.0(5) . . . . ?
C015 C01R C01Y C020 -0.3(9) . . . . ?
C016 C00P C014 C01K 1.3(5) . . . . ?
C017 C30 C019 C00U 0.8(6) . . . . ?
C018 C00T C021 C028 0.1(9) . . . . ?
C018 C01F C01Q F1 -177.4(4) . . . . ?
C018 C01F C01Q C028 4.8(9) . . . . ?
C019 C30 C017 C00Y -1.6(5) . . . . ?
C01C C01L C01Z C024 2.1(8) . . . . ?
C01C C023 C029 C024 4.6(15) . . . . ?
C01D C00V C013 N1 122.9(4) . . . . ?
C01D C00V C013 C010 -120.1(4) . . . . ?
C01D C00V C013 C01C 4.1(5) . . . . ?
C01D C00V C01I C01N 1.7(6) . . . . ?
C01E C01B C01T C01H -1.8(9) . . . . ?
C01F C01Q C028 C021 -4.7(11) . . . . ?
O01G C01J C022 C01U 149.8(5) . . . . ?
O01G C01J C026 C025 -177.7(6) . . . . ?
O01G C01J C026 C02B 7.1(11) . . . . ?
C01H C00X C012 C01E -1.4(6) . . . . ?
C01I C00V C013 N1 -54.9(4) . . . . ?
C01I C00V C013 C010 62.2(4) . . . . ?
C01I C00V C013 C01C -173.6(3) . . . . ?
C01I C00V C01D C01O -1.6(6) . . . . ?
C01K C01P C01S C016 -0.5(7) . . . . ?
C01L C01C C023 C029 -1.9(11) . . . . ?
C01L C01Z C024 F6 178.9(7) . . . . ?
C01L C01Z C024 C029 0.7(12) . . . . ?
C01M C01U C01V C027 76.2(7) . . . . ?
C01M C01U C01V C40 -106.5(9) . . . . ?
C01M C01U C022 C01J 55.1(6) . . . . ?
C01M C025 C026 C01J -0.6(11) . . . . ?
C01M C025 C026 C02B 174.6(8) . . . . ?
C01N C01A C01O C01D -0.1(7) . . . . ?
C01O C01A C01N C01I 0.3(7) . . . . ?
C01R C01Y C020 C01W -0.1(9) . . . . ?
C01T C01B C01E C012 0.5(8) . . . . ?
C01U C01M C025 C026 20.0(8) . . . . ?
C01V C01U C022 C01J -179.8(5) . . . . ?
C01W C010 C013 N1 144.4(3) . . . . ?
C01W C010 C013 C00V 28.7(5) . . . . ?
C01W C010 C013 C01C -96.7(4) . . . . ?
C01W C010 C015 C01R -0.4(7) . . . . ?
F6 C024 C029 C023 177.6(9) . . . . ?
C01Z C024 C029 C023 -4.0(16) . . . . ?
C021 C00T C018 C01F 0.0(7) . . . . ?
C022 C01J C026 C025 8.7(10) . . . . ?
C022 C01J C026 C02B -166.6(8) . . . . ?
C022 C01U C01V C027 -49.0(8) . . . . ?
C022 C01U C01V C40 128.3(8) . . . . ?
C023 C01C C01L C01Z -1.5(8) . . . . ?
C025 C01M C01U C01V -173.3(5) . . . . ?
C025 C01M C01U C022 -46.5(6) . . . . ?
C026 C01J C022 C01U -36.5(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.411 3135.5 682.9 ?
2 0.000 0.626 0.333 11.8 0.0 ?
3 0.374 0.374 0.000 11.8 0.0 ?
4 0.626 0.000 0.667 11.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_2230_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2cjm8t
_database_code_depnum_ccdc_archive 'CCDC 2190716'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-Cl
_chemical_formula_moiety         'C8.5 H7 O3 S, C19 H15 Cl3 N'
_chemical_formula_sum            'C27.50 H22 Cl3 N O3 S'
_chemical_formula_weight         552.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           208
_space_group_name_H-M_alt        'P 42 3 2'
_space_group_name_Hall           'P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   30.6107(3)
_cell_length_b                   30.6107(3)
_cell_length_c                   30.6107(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28682.7(8)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    213
_cell_measurement_theta_max      53.6190
_cell_measurement_theta_min      4.5700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.218
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  27.00   0.50   15.00    --    0.00 -82.00-180.00   88
  2  ω    147.00 173.00   0.50   60.00    --   94.90  30.00-120.00   52
  3  ω     11.00 110.00   0.50   60.00    --   94.90 -30.00 120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326764000
_diffrn_orient_matrix_UB_12      -0.0320990000
_diffrn_orient_matrix_UB_13      -0.0207806000
_diffrn_orient_matrix_UB_21      0.0015170000
_diffrn_orient_matrix_UB_22      -0.0284760000
_diffrn_orient_matrix_UB_23      0.0414923000
_diffrn_orient_matrix_UB_31      -0.0382343000
_diffrn_orient_matrix_UB_32      0.0263146000
_diffrn_orient_matrix_UB_33      0.0194825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                4089
_reflns_number_total             9612
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.509(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         9612
_refine_ls_number_restraints     472
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1378
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3482
_refine_ls_wR_factor_ref         0.4033
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 Cl3-C23
 1.739 with sigma of 0.02
 Cl5-C22
 1.739 with sigma of 0.02
 Cl02-C00I
 1.739 with sigma of 0.02
 C00L-C17
 1.49 with sigma of 0.02
 C17-C00J
 1.49 with sigma of 0.02
 C17-C00U
 1.49 with sigma of 0.02
 S001-C16
 1.775 with sigma of 0.02
 O00C-S001
 1.46 with sigma of 0.02
 S001-O2
 1.46 with sigma of 0.02
 S001-O1
 1.46 with sigma of 0.02
 Cl3-C011
 2.7 with sigma of 0.04
 Cl3-C00R
 2.7 with sigma of 0.04
 Cl5-C20
 2.7 with sigma of 0.04
 Cl5-C00N
 2.7 with sigma of 0.04
 C00K-Cl02
 2.7 with sigma of 0.04
 Cl02-C18
 2.7 with sigma of 0.04
 C00M-C17
 2.5 with sigma of 0.04
 C00G-C17
 2.5 with sigma of 0.04
 C17-C21
 2.5 with sigma of 0.04
 C17-C19
 2.5 with sigma of 0.04
 C00S-C17
 2.5 with sigma of 0.04
 C00O-C17
 2.5 with sigma of 0.04
 O1-O00C
 2.4 with sigma of 0.04
 O00C-O2
 2.4 with sigma of 0.04
 O2-O1
 2.4 with sigma of 0.04
 C00E-C14
 2.49 with sigma of 0.04
 C00Z-C14
 2.49 with sigma of 0.04
3. Restrained planarity
 C00L, C19, C20, C22, Cl5, C00N, C21, C17
 with sigma of 0.1
 C17, C00J, C00M, C00G, C00R, C011, C23, Cl3
 with sigma of 0.1
 C17, C00U, C00O, C00S, C18, C00K, C00I, Cl02
 with sigma of 0.1
 C15, C00Z, C00E, C00P, C00W, C16, S001
 with sigma of 0.1
 S001, C16, C00P, C00W, C00E, C00Z, C15, C14
 with sigma of 0.1
4. Rigid bond restraints
 C00N, Cl02, C00I, C00K, C18, C00O, C00S, C00U, C17, N1, C00J, C00L, C00G,
 C00M, C19, C21, C00R, C011, C20, C23, C22, Cl3, Cl5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl02 \\sim C00I \\sim C00K \\sim C18 \\sim C00O \\sim C00S \\sim C00U
\\sim C17 \\sim N1 \\sim C00J \\sim C00L \\sim C00G \\sim C00M \\sim C19 \\sim
C21 \\sim C00R \\sim C011 \\sim C20 \\sim C00N \\sim C23 \\sim C22 \\sim Cl3:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C00P \\sim S001 \\sim C16 \\sim O00C \\sim O1 \\sim O2 \\sim C00W \\sim C00Z
\\sim C00E \\sim C15 \\sim C14 \\sim C12 \\sim C13 \\sim C00D: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C17 \\sim Cl02 \\sim C00I \\sim C00K \\sim C18 \\sim C00O \\sim C00S \\sim C00U
\\sim C00J \\sim C00M \\sim N1 \\sim C00L \\sim C00G \\sim C011 \\sim C19 \\sim
C21 \\sim C00R \\sim C23 \\sim C20 \\sim C00N \\sim Cl3 \\sim C22 \\sim Cl5:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
6. Rigid body (RIGU) restrains
 C00L, C21, C00N, C22, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00I, C18, C00S, C00U, C00O, C00K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C00R, C00G, C00J, C00M, C011
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00W, C16, C00P, C00Z, C15, C00E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H13A(0.5) H13B(0.5) H00A(0.5) H00B(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C00D(H00A,H00B)
8.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C00P(H00P), C00W(H00W), C00E(H00E), C00K(H00K), C00O(H00O),
 C00S(H00S), C18(H18), C00G(H00G), C00R(H00R), C011(H011), C00M(H00M), C21(H21),
  C00N(H00N), C20(H20), C19(H19)
8.c Fitted hexagon refined as free rotating group:
 C15(C00Z,C00P,C16,C00W,C00E), C00I(C00K,C00O,C00U,C00S,C18), C00J(C00G,C00R,
 C23,C011,C00M), C00L(C21,C00N,C22,C20,C19)
8.d Idealised Me refined as rotating group:
 N1(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
S001 S 0.40983(8) 0.99836(11) 0.68947(7) 0.1197(8) Uani 1 1 d D U . . .
Cl02 Cl 0.41705(14) 0.93356(18) 0.49577(18) 0.2089(19) Uani 1 1 d D U . . .
C12 C 0.250000 1.0405(3) 0.5405(3) 0.106(3) Uani 1 2 d S TU P . .
H12A H 0.268475 1.066261 0.541112 0.127 Uiso 0.5 1 calc R U P . .
H12B H 0.231527 1.041114 0.566262 0.127 Uiso 0.5 1 calc R U P . .
C13 C 0.3077(3) 1.000000 0.500000 0.091(3) Uani 1 2 d S TU P . .
H13A H 0.326349 1.025634 0.500779 0.110 Uiso 0.5 1 calc R U P . .
H13B H 0.326350 0.974367 0.499223 0.110 Uiso 0.5 1 calc R U P . .
C15 C 0.30935(19) 0.9988(2) 0.58101(17) 0.101(2) Uani 1 1 d G U . . .
C00Z C 0.3373(2) 0.96354(19) 0.5870(2) 0.150(4) Uani 1 1 d DG U . . .
H00Z H 0.335599 0.939478 0.568571 0.180 Uiso 1 1 calc R U . . .
C00P C 0.3678(2) 0.9642(2) 0.6207(2) 0.137(3) Uani 1 1 d G U . . .
H00P H 0.386506 0.940632 0.624708 0.164 Uiso 1 1 calc R U . . .
C16 C 0.37035(17) 1.0002(2) 0.64828(16) 0.102(2) Uani 1 1 d DG U . . .
C00W C 0.3424(3) 1.0355(2) 0.6423(2) 0.168(5) Uani 1 1 d G U . . .
H00W H 0.344093 1.059528 0.660727 0.201 Uiso 1 1 calc R U . . .
C00E C 0.3119(2) 1.0348(2) 0.6086(2) 0.163(5) Uani 1 1 d DG U . . .
H00E H 0.293186 1.058375 0.604590 0.195 Uiso 1 1 calc R U . . .
C14 C 0.2791(2) 0.9987(3) 0.5415(2) 0.0892(18) Uani 1 1 d D U . . .
N1 N 0.4986(3) 0.9176(3) 0.6918(2) 0.120(2) Uani 1 1 d . U . . .
H1A H 0.515156 0.939258 0.681669 0.144 Uiso 1 1 calc R U . . .
H1B H 0.508805 0.908920 0.717634 0.144 Uiso 1 1 calc R U . . .
H1C H 0.471240 0.927016 0.694926 0.144 Uiso 1 1 calc R U . . .
C17 C 0.4996(4) 0.8794(3) 0.6598(3) 0.136(3) Uani 1 1 d D U . . .
Cl3 Cl 0.69252(18) 0.8437(2) 0.6259(3) 0.301(4) Uani 1 1 d D U . . .
O00C O 0.4095(4) 0.9580(5) 0.7110(4) 0.248(7) Uani 1 1 d D U . . .
C00D C 0.250000 0.9590(2) 0.5410(2) 0.090(3) Uani 1 2 d S TU P . .
H00A H 0.232084 0.958822 0.567096 0.108 Uiso 0.5 1 calc R U P . .
H00B H 0.267918 0.932905 0.541177 0.108 Uiso 0.5 1 calc R U P . .
C00I C 0.4393(3) 0.9166(4) 0.5402(2) 0.172(4) Uani 1 1 d DG U . . .
C00K C 0.4666(3) 0.9458(3) 0.5617(3) 0.159(4) Uani 1 1 d DG U . . .
H00K H 0.471801 0.973306 0.549831 0.191 Uiso 1 1 calc R U . . .
C00O C 0.4863(3) 0.9339(3) 0.6009(3) 0.165(4) Uani 1 1 d DG U . . .
H00O H 0.504602 0.953471 0.615214 0.198 Uiso 1 1 calc R U . . .
C00U C 0.4786(3) 0.8928(3) 0.6186(2) 0.153(4) Uani 1 1 d DG U . . .
C00S C 0.4512(4) 0.8636(2) 0.5971(3) 0.193(6) Uani 1 1 d DG U . . .
H00S H 0.446046 0.836146 0.608996 0.232 Uiso 1 1 calc R U . . .
C18 C 0.4316(3) 0.8755(3) 0.5580(3) 0.218(7) Uani 1 1 d DG U . . .
H18 H 0.413245 0.855981 0.543614 0.262 Uiso 1 1 calc R U . . .
C00J C 0.5498(2) 0.8701(3) 0.6520(3) 0.178(4) Uani 1 1 d DG U . . .
C00G C 0.5800(3) 0.8707(4) 0.6859(2) 0.196(6) Uani 1 1 d DG U . . .
H00G H 0.570844 0.876623 0.714321 0.235 Uiso 1 1 calc R U . . .
C00R C 0.6238(3) 0.8625(5) 0.6774(3) 0.257(9) Uani 1 1 d DG U . . .
H00R H 0.644021 0.862927 0.700117 0.308 Uiso 1 1 calc R U . . .
C23 C 0.6374(3) 0.8537(5) 0.6350(4) 0.298(10) Uani 1 1 d DG U . . .
C011 C 0.6072(4) 0.8531(5) 0.6011(3) 0.279(10) Uani 1 1 d DG U . . .
H011 H 0.616360 0.847220 0.572756 0.335 Uiso 1 1 calc R U . . .
C00M C 0.5634(3) 0.8613(4) 0.6096(3) 0.213(7) Uani 1 1 d DG U . . .
H00M H 0.543183 0.860917 0.586960 0.256 Uiso 1 1 calc R U . . .
C00L C 0.4820(4) 0.8400(3) 0.6827(4) 0.198(5) Uani 1 1 d DG U . . .
C21 C 0.4481(5) 0.8445(3) 0.7126(4) 0.236(8) Uani 1 1 d DG U . . .
H21 H 0.437659 0.872096 0.719704 0.283 Uiso 1 1 calc R U . . .
C00N C 0.4299(5) 0.8076(5) 0.7319(5) 0.269(9) Uani 1 1 d DG U . . .
H00N H 0.407166 0.810611 0.751858 0.323 Uiso 1 1 calc R U . . .
C22 C 0.4455(6) 0.7663(4) 0.7213(5) 0.308(11) Uani 1 1 d DG U . . .
C20 C 0.4794(6) 0.7619(3) 0.6914(6) 0.320(11) Uani 1 1 d DG U . . .
H20 H 0.489891 0.734267 0.684324 0.384 Uiso 1 1 calc R U . . .
C19 C 0.4977(5) 0.7987(3) 0.6721(5) 0.226(7) Uani 1 1 d DG U . . .
H19 H 0.520383 0.795752 0.652169 0.271 Uiso 1 1 calc R U . . .
Cl5 Cl 0.4193(6) 0.7240(4) 0.7497(7) 0.72(2) Uani 1 1 d D U . . .
O1 O 0.4493(2) 1.0087(4) 0.6677(2) 0.168(4) Uani 1 1 d D U . . .
O2 O 0.3999(4) 1.0331(5) 0.7190(4) 0.266(8) Uani 1 1 d D 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
S001 C16 1.747(4) . ?
S001 O00C 1.401(11) . ?
S001 O1 1.417(8) . ?
S001 O2 1.429(10) . ?
Cl02 C00I 1.608(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.559(11) . ?
C12 C14 1.559(11) 18_554 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.544(10) 4_576 ?
C13 C14 1.544(10) . ?
C15 C00Z 1.3900 . ?
C15 C00E 1.3900 . ?
C15 C14 1.523(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C00P 1.3900 . ?
C00P H00P 0.9300 . ?
C00P C16 1.3900 . ?
C16 C00W 1.3900 . ?
C00W H00W 0.9300 . ?
C00W C00E 1.3900 . ?
C00E H00E 0.9300 . ?
C14 C00D 1.507(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C17 1.527(12) . ?
C17 C00U 1.474(10) . ?
C17 C00J 1.581(11) . ?
C17 C00L 1.496(11) . ?
Cl3 C23 1.736(8) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00I C00K 1.3900 . ?
C00I C18 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00U 1.3900 . ?
C00U C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C00S C18 1.3900 . ?
C18 H18 0.9300 . ?
C00J C00G 1.3900 . ?
C00J C00M 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C00R 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C23 1.3900 . ?
C23 C011 1.3900 . ?
C011 H011 0.9300 . ?
C011 C00M 1.3900 . ?
C00M H00M 0.9300 . ?
C00L C21 1.3900 . ?
C00L C19 1.3900 . ?
C21 H21 0.9300 . ?
C21 C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C22 1.3900 . ?
C22 C20 1.3900 . ?
C22 Cl5 1.755(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00C S001 C16 111.3(5) . . ?
O00C S001 O1 115.1(8) . . ?
O00C S001 O2 111.1(10) . . ?
O1 S001 C16 104.1(4) . . ?
O1 S001 O2 108.2(8) . . ?
O2 S001 C16 106.5(4) . . ?
H12A C12 H12B 108.0 . . ?
C14 C12 H12A 109.4 . . ?
C14 C12 H12A 109.4 18_554 . ?
C14 C12 H12B 109.4 18_554 . ?
C14 C12 H12B 109.4 . . ?
C14 C12 C14 111.0(9) . 18_554 ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 4_576 . ?
C14 C13 H13B 109.5 4_576 . ?
C14 C13 H13B 109.5 . . ?
C14 C13 C14 110.8(8) 4_576 . ?
C00Z C15 C00E 120.0 . . ?
C00Z C15 C14 118.6(4) . . ?
C00E C15 C14 121.2(5) . . ?
C15 C00Z H00Z 120.0 . . ?
C15 C00Z C00P 120.0 . . ?
C00P C00Z H00Z 120.0 . . ?
C00Z C00P H00P 120.0 . . ?
C16 C00P C00Z 120.0 . . ?
C16 C00P H00P 120.0 . . ?
C00P C16 S001 116.9(4) . . ?
C00P C16 C00W 120.0 . . ?
C00W C16 S001 123.1(4) . . ?
C16 C00W H00W 120.0 . . ?
C00E C00W C16 120.0 . . ?
C00E C00W H00W 120.0 . . ?
C15 C00E H00E 120.0 . . ?
C00W C00E C15 120.0 . . ?
C00W C00E H00E 120.0 . . ?
C13 C14 C12 106.7(5) . . ?
C15 C14 C12 111.2(6) . . ?
C15 C14 C13 108.0(6) . . ?
C00D C14 C12 108.9(5) . . ?
C00D C14 C13 110.3(5) . . ?
C00D C14 C15 111.7(7) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C17 N1 H1A 109.5 . . ?
C17 N1 H1B 109.5 . . ?
C17 N1 H1C 109.5 . . ?
N1 C17 C00J 104.7(7) . . ?
C00U C17 N1 109.2(7) . . ?
C00U C17 C00J 110.2(6) . . ?
C00U C17 C00L 118.1(10) . . ?
C00L C17 N1 108.0(7) . . ?
C00L C17 C00J 105.9(8) . . ?
C14 C00D C14 111.6(9) . 19_566 ?
C14 C00D H00A 109.3 . . ?
C14 C00D H00A 109.3 19_566 . ?
C14 C00D H00B 109.3 . . ?
C14 C00D H00B 109.3 19_566 . ?
H00A C00D H00B 108.0 . . ?
C00K C00I Cl02 116.6(7) . . ?
C00K C00I C18 120.0 . . ?
C18 C00I Cl02 123.4(7) . . ?
C00I C00K H00K 120.0 . . ?
C00I C00K C00O 120.0 . . ?
C00O C00K H00K 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C00K C00O C00U 120.0 . . ?
C00U C00O H00O 120.0 . . ?
C00O C00U C17 120.8(7) . . ?
C00S C00U C17 119.2(7) . . ?
C00S C00U C00O 120.0 . . ?
C00U C00S H00S 120.0 . . ?
C18 C00S C00U 120.0 . . ?
C18 C00S H00S 120.0 . . ?
C00I C18 H18 120.0 . . ?
C00S C18 C00I 120.0 . . ?
C00S C18 H18 120.0 . . ?
C00G C00J C17 122.2(6) . . ?
C00G C00J C00M 120.0 . . ?
C00M C00J C17 117.8(6) . . ?
C00J C00G H00G 120.0 . . ?
C00J C00G C00R 120.0 . . ?
C00R C00G H00G 120.0 . . ?
C00G C00R H00R 120.0 . . ?
C00G C00R C23 120.0 . . ?
C23 C00R H00R 120.0 . . ?
C00R C23 Cl3 118.5(7) . . ?
C00R C23 C011 120.0 . . ?
C011 C23 Cl3 121.5(7) . . ?
C23 C011 H011 120.0 . . ?
C00M C011 C23 120.0 . . ?
C00M C011 H011 120.0 . . ?
C00J C00M H00M 120.0 . . ?
C011 C00M C00J 120.0 . . ?
C011 C00M H00M 120.0 . . ?
C21 C00L C17 119.8(8) . . ?
C21 C00L C19 120.0 . . ?
C19 C00L C17 120.0(8) . . ?
C00L C21 H21 120.0 . . ?
C00L C21 C00N 120.0 . . ?
C00N C21 H21 120.0 . . ?
C21 C00N H00N 120.0 . . ?
C22 C00N C21 120.0 . . ?
C22 C00N H00N 120.0 . . ?
C00N C22 Cl5 113.5(11) . . ?
C20 C22 C00N 120.0 . . ?
C20 C22 Cl5 126.5(11) . . ?
C22 C20 H20 120.0 . . ?
C22 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C00L C19 H19 120.0 . . ?
C20 C19 C00L 120.0 . . ?
C20 C19 H19 120.0 . . ?

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 C16 C00W C00E 179.7(4) . . . . ?
Cl02 C00I C00K C00O 178.6(7) . . . . ?
Cl02 C00I C18 C00S -178.4(8) . . . . ?
C12 C14 C00D C14 58.2(5) . . . 19_566 ?
C13 C14 C00D C14 -58.5(4) . . . 19_566 ?
C15 C00Z C00P C16 0.0 . . . . ?
C15 C14 C00D C14 -178.6(6) . . . 19_566 ?
C00Z C15 C00E C00W 0.0 . . . . ?
C00Z C15 C14 C12 179.4(5) . . . . ?
C00Z C15 C14 C13 -63.8(7) . . . . ?
C00Z C15 C14 C00D 57.6(6) . . . . ?
C00Z C00P C16 S001 -179.7(4) . . . . ?
C00Z C00P C16 C00W 0.0 . . . . ?
C00P C16 C00W C00E 0.0 . . . . ?
C16 C00W C00E C15 0.0 . . . . ?
C00E C15 C00Z C00P 0.0 . . . . ?
C00E C15 C14 C12 -6.0(8) . . . . ?
C00E C15 C14 C13 110.8(6) . . . . ?
C00E C15 C14 C00D -127.8(5) . . . . ?
C14 C12 C14 C13 59.5(4) 18_554 . . . ?
C14 C12 C14 C15 177.0(7) 18_554 . . . ?
C14 C12 C14 C00D -59.6(4) 18_554 . . . ?
C14 C13 C14 C12 -58.8(4) 4_576 . . . ?
C14 C13 C14 C15 -178.5(7) 4_576 . . . ?
C14 C13 C14 C00D 59.3(4) 4_576 . . . ?
C14 C15 C00Z C00P 174.7(6) . . . . ?
C14 C15 C00E C00W -174.6(6) . . . . ?
N1 C17 C00U C00O 41.6(9) . . . . ?
N1 C17 C00U C00S -139.2(7) . . . . ?
N1 C17 C00J C00G 41.7(9) . . . . ?
N1 C17 C00J C00M -138.1(7) . . . . ?
N1 C17 C00L C21 36.2(12) . . . . ?
N1 C17 C00L C19 -148.0(9) . . . . ?
C17 C00U C00S C18 -179.2(7) . . . . ?
C17 C00J C00G C00R -179.7(7) . . . . ?
C17 C00J C00M C011 179.7(7) . . . . ?
C17 C00L C21 C00N 175.8(12) . . . . ?
C17 C00L C19 C20 -175.8(12) . . . . ?
Cl3 C23 C011 C00M -180.0(11) . . . . ?
O00C S001 C16 C00P -46.0(9) . . . . ?
O00C S001 C16 C00W 134.4(9) . . . . ?
C00I C00K C00O C00U 0.0 . . . . ?
C00K C00I C18 C00S 0.0 . . . . ?
C00K C00O C00U C17 179.2(7) . . . . ?
C00K C00O C00U C00S 0.0 . . . . ?
C00O C00U C00S C18 0.0 . . . . ?
C00U C17 C00J C00G 158.9(8) . . . . ?
C00U C17 C00J C00M -20.8(9) . . . . ?
C00U C17 C00L C21 -88.2(10) . . . . ?
C00U C17 C00L C19 87.6(11) . . . . ?
C00U C00S C18 C00I 0.0 . . . . ?
C18 C00I C00K C00O 0.0 . . . . ?
C00J C17 C00U C00O -72.9(8) . . . . ?
C00J C17 C00U C00S 106.3(7) . . . . ?
C00J C17 C00L C21 147.8(9) . . . . ?
C00J C17 C00L C19 -36.3(11) . . . . ?
C00J C00G C00R C23 0.0 . . . . ?
C00G C00J C00M C011 0.0 . . . . ?
C00G C00R C23 Cl3 180.0(11) . . . . ?
C00G C00R C23 C011 0.0 . . . . ?
C00R C23 C011 C00M 0.0 . . . . ?
C23 C011 C00M C00J 0.0 . . . . ?
C00M C00J C00G C00R 0.0 . . . . ?
C00L C17 C00U C00O 165.4(8) . . . . ?
C00L C17 C00U C00S -15.4(10) . . . . ?
C00L C17 C00J C00G -72.3(9) . . . . ?
C00L C17 C00J C00M 108.0(8) . . . . ?
C00L C21 C00N C22 0.0 . . . . ?
C21 C00L C19 C20 0.0 . . . . ?
C21 C00N C22 C20 0.0 . . . . ?
C21 C00N C22 Cl5 178.7(14) . . . . ?
C00N C22 C20 C19 0.0 . . . . ?
C22 C20 C19 C00L 0.0 . . . . ?
C19 C00L C21 C00N 0.0 . . . . ?
Cl5 C22 C20 C19 -178.5(16) . . . . ?
O1 S001 C16 C00P 78.6(6) . . . . ?
O1 S001 C16 C00W -101.0(6) . . . . ?
O2 S001 C16 C00P -167.1(9) . . . . ?
O2 S001 C16 C00W 13.2(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.006 -0.002 15509 4438 ' '
2 0.500 0.000 0.250 17 1 ' '
3 0.500 0.000 0.750 17 1 ' '
4 0.000 0.250 0.500 16 1 ' '
5 0.250 0.500 0.000 17 1 ' '
6 0.750 0.500 0.000 17 1 ' '
7 0.000 0.750 0.500 16 1 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_exp_1978_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2cjw1v
_database_code_depnum_ccdc_archive 'CCDC 2190957'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-16 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-Br
_chemical_formula_moiety         'C8.5 H7 O3 S, C19 H15 Br3 N'
_chemical_formula_sum            'C27.50 H22 Br3 N O3 S'
_chemical_formula_weight         686.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           208
_space_group_name_H-M_alt        'P 42 3 2'
_space_group_name_Hall           'P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   30.9171(9)
_cell_length_b                   30.9171(9)
_cell_length_c                   30.9171(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29553(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    213
_cell_measurement_theta_max      40.3760
_cell_measurement_theta_min      2.8530
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.329
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  59.00   0.50   30.00    --    0.00  37.00  60.00  106
  2  ω    141.00 175.00   0.50   45.00    --   94.90  82.00 -60.00   68
  3  ω     84.00 159.00   0.50   45.00    --   94.90  30.00 -30.00  150
  4  ω     80.00 106.00   0.50   45.00    --   94.90  82.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016486000
_diffrn_orient_matrix_UB_12      0.0200522000
_diffrn_orient_matrix_UB_13      -0.0455789000
_diffrn_orient_matrix_UB_21      -0.0319829000
_diffrn_orient_matrix_UB_22      0.0345783000
_diffrn_orient_matrix_UB_23      0.0163915000
_diffrn_orient_matrix_UB_31      0.0381703000
_diffrn_orient_matrix_UB_32      0.0297441000
_diffrn_orient_matrix_UB_33      0.0117597000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                3519
_reflns_number_total             9832
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1060 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.501(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         9832
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1279
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3380
_refine_ls_wR_factor_ref         0.4063
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C00A-C00J
 1.5 with sigma of 0.02
 C00A-C13
 1.5 with sigma of 0.02
 C00A-C00I
 1.5 with sigma of 0.02
 O5-S001
 1.42 with sigma of 0.02
 S001-C10
 1.77 with sigma of 0.02
 S001-O6
 1.42 with sigma of 0.02
 O7-S001
 1.42 with sigma of 0.02
 C00P-Br2
 1.85 with sigma of 0.02
 C00Q-Br3
 1.85 with sigma of 0.02
 Br1-C00C
 1.85 with sigma of 0.02
 Br3-C15
 2.75 with sigma of 0.04
 Br1-C19
 2.75 with sigma of 0.04
 O7-O5
 2.38 with sigma of 0.04
 C10-O5
 2.58 with sigma of 0.04
 S001-C00Z
 2.75 with sigma of 0.04
 Br1-C00V
 2.75 with sigma of 0.04
 C00A-C00E
 2.45 with sigma of 0.04
 O6-O7
 2.38 with sigma of 0.04
 C00A-C00X
 2.45 with sigma of 0.04
 C10-O7
 2.58 with sigma of 0.04
 C00A-C00Y
 2.45 with sigma of 0.04
 C10-O6
 2.58 with sigma of 0.04
 C00A-C00R
 2.45 with sigma of 0.04
 O5-O6
 2.38 with sigma of 0.04
 C00A-C18
 2.45 with sigma of 0.04
 S001-C00G
 2.75 with sigma of 0.04
 C00L-Br2
 2.75 with sigma of 0.04
 C00A-C16
 2.45 with sigma of 0.04
 Br2-C17
 2.75 with sigma of 0.04
 Br3-C14
 2.75 with sigma of 0.04
3. Restrained planarity
 C00A, C00J, C16, C00L, C00P, C17, C00E, Br2
 with sigma of 0.1
 S001, C10, C00Z, C00G, C00K, C11, C00T
 with sigma of 0.1
 C00A, C13, C00X, C00Y, C14, C15, C00Q, Br3
 with sigma of 0.1
 Br1, C00C, C19, C00V, C18, C00R, C00I, C00A
 with sigma of 0.1
4. Rigid bond restraints
 C00P, C00L
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00P, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C00Z, C00G, S001
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C00Y
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00I, C00A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C00X, C15, C00Q, C14, C00Y, Br3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00J, C00E, C17, C00P, C00L, C16, Br2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C00I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00V, C00R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Br1, C00C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O7 \\sim S001 \\sim C10 \\sim O6 \\sim O5 \\sim C00Z \\sim C00G \\sim C00T
\\sim C00K \\sim C11 \\sim C006 \\sim C12 \\sim C009 \\sim C00B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Br3 \\sim C00Q \\sim C15 \\sim C00X \\sim C13 \\sim C00Y \\sim C14: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Br2 \\sim C00P \\sim C17 \\sim C00E \\sim C00J \\sim C16 \\sim C00L: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C18 \\sim C19 \\sim C00C: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C00I) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H00A(0.5) H00B(0.5) H00C(0.5) H00D(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C009(H00A,H00B), C00B(H00C,H00D)
7.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C00T(H00T), C00K(H00K), C00G(H00G), C00R(H00R), C00V(H00V),
 C19(H19), C18(H18), C17(H17), C00E(H00E), C16(H16), C00L(H00L), C00X(H00X),
 C15(H15), C14(H14), C00Y(H00Y)
7.c Fitted hexagon refined as free rotating group:
 C10(C00Z,C00T,C11,C00K,C00G), C00I(C00R,C00V,C00C,C19,C18), C00P(C17,C00E,
 C00J,C16,C00L), C13(C00X,C15,C00Q,C14,C00Y)
7.d Idealised Me refined as rotating group:
 N1(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
S001 S 0.59053(11) 0.00136(16) 0.31140(10) 0.1278(11) Uani 1 1 d D U . . .
Br3 Br 0.58290(10) 0.06660(13) 0.50281(17) 0.278(2) Uani 1 1 d D U . . .
Br2 Br 0.30524(13) 0.15790(17) 0.3682(2) 0.354(3) Uani 1 1 d D U . . .
C12 C 0.6932(4) 0.000000 0.500000 0.091(3) Uani 1 2 d S TU P . .
H12A H 0.674468 -0.025562 0.501339 0.109 Uiso 0.5 1 calc R U P . .
H12B H 0.674470 0.025563 0.498661 0.109 Uiso 0.5 1 calc R U P . .
C006 C 0.7202(3) -0.0022(4) 0.4588(3) 0.090(3) Uani 1 1 d . U . . .
C10 C 0.6307(2) 0.0008(4) 0.3534(2) 0.132(4) Uani 1 1 d DG U . . .
C00Z C 0.6584(3) -0.0341(3) 0.3593(3) 0.183(7) Uani 1 1 d DG U . . .
H00Z H 0.656658 -0.058229 0.340846 0.220 Uiso 1 1 calc R U . . .
C00T C 0.6887(3) -0.0334(3) 0.3925(3) 0.179(7) Uani 1 1 d G U . . .
H00T H 0.707402 -0.056990 0.396551 0.215 Uiso 1 1 calc R U . . .
C11 C 0.6912(2) 0.0022(3) 0.4198(2) 0.093(3) Uani 1 1 d G U . . .
C00K C 0.6635(3) 0.0371(3) 0.4139(3) 0.148(5) Uani 1 1 d G U . . .
H00K H 0.665201 0.061225 0.432365 0.178 Uiso 1 1 calc R U . . .
C00G C 0.6332(3) 0.0364(3) 0.3807(3) 0.157(5) Uani 1 1 d DG U . . .
H00G H 0.614457 0.059987 0.376661 0.189 Uiso 1 1 calc R U . . .
C009 C 0.750000 0.0381(4) 0.4619(4) 0.108(5) Uani 1 2 d S TU P . .
H00A H 0.768304 0.038767 0.436069 0.129 Uiso 0.5 1 calc R U P . .
H00B H 0.731697 0.063931 0.461231 0.129 Uiso 0.5 1 calc R U P . .
C00A C 0.4977(4) 0.1202(5) 0.3364(4) 0.142(5) Uani 1 1 d D U . . .
C00B C 0.750000 -0.0421(3) 0.4579(3) 0.088(4) Uani 1 2 d S TU P . .
H00C H 0.767458 -0.041886 0.431461 0.105 Uiso 0.5 1 calc R U P . .
H00D H 0.732544 -0.068540 0.458110 0.105 Uiso 0.5 1 calc R U P . .
N1 N 0.4949(3) 0.0817(3) 0.3100(3) 0.120(3) Uani 1 1 d . . . . .
H1A H 0.496533 0.089142 0.281886 0.143 Uiso 1 1 calc R U . . .
H1B H 0.469504 0.068364 0.315013 0.143 Uiso 1 1 calc R U . . .
H1C H 0.516789 0.063741 0.316588 0.143 Uiso 1 1 calc R U . . .
C00I C 0.5227(5) 0.1555(4) 0.3149(5) 0.318(19) Uani 1 1 d DG U . . .
C00R C 0.5586(6) 0.1492(4) 0.2885(5) 0.237(14) Uani 1 1 d DG U . . .
H00R H 0.569234 0.121137 0.283735 0.285 Uiso 1 1 calc R U . . .
C00V C 0.5787(5) 0.1845(6) 0.2691(4) 0.251(13) Uani 1 1 d DG U . . .
H00V H 0.602896 0.180240 0.251282 0.301 Uiso 1 1 calc R U . . .
C00C C 0.5629(6) 0.2260(4) 0.2762(5) 0.341(19) Uani 1 1 d DG U . . .
C19 C 0.5271(6) 0.2322(4) 0.3026(7) 0.317(15) Uani 1 1 d DG U . . .
H19 H 0.516402 0.260305 0.307379 0.380 Uiso 1 1 calc R U . . .
C18 C 0.5070(6) 0.1970(5) 0.3220(6) 0.264(12) Uani 1 1 d DG U . . .
H18 H 0.482739 0.201202 0.339832 0.317 Uiso 1 1 calc R U . . .
O7 O 0.5874(6) 0.0419(6) 0.2907(6) 0.279(10) Uani 1 1 d D U . . .
C00P C 0.3649(4) 0.1509(5) 0.3591(6) 0.271(10) Uani 1 1 d DG U . . .
C17 C 0.3945(5) 0.1534(6) 0.3928(5) 0.248(9) Uani 1 1 d DG U . . .
H17 H 0.385294 0.162007 0.420489 0.297 Uiso 1 1 calc R U . . .
C00E C 0.4377(5) 0.1432(5) 0.3857(4) 0.242(9) Uani 1 1 d DG U . . .
H00E H 0.457689 0.144847 0.408490 0.291 Uiso 1 1 calc R U . . .
C00J C 0.4513(3) 0.1304(4) 0.3447(4) 0.200(7) Uani 1 1 d DG U . . .
C16 C 0.4217(4) 0.1279(4) 0.3110(4) 0.210(8) Uani 1 1 d DG U . . .
H16 H 0.430896 0.119337 0.283310 0.252 Uiso 1 1 calc R U . . .
C00L C 0.3785(4) 0.1382(5) 0.3181(5) 0.204(7) Uani 1 1 d DG U . . .
H00L H 0.358500 0.136497 0.295308 0.245 Uiso 1 1 calc R U . . .
C13 C 0.5193(4) 0.1067(4) 0.3775(4) 0.182(6) Uani 1 1 d DG U . . .
C00X C 0.5504(5) 0.1325(4) 0.3972(5) 0.247(9) Uani 1 1 d DG U . . .
H00X H 0.558148 0.159126 0.384743 0.296 Uiso 1 1 calc R U . . .
C15 C 0.5700(5) 0.1189(6) 0.4353(5) 0.273(10) Uani 1 1 d DG U . . .
H15 H 0.591010 0.136386 0.448637 0.328 Uiso 1 1 calc R U . . .
C00Q C 0.5585(6) 0.0796(6) 0.4537(4) 0.264(9) Uani 1 1 d DG U . . .
C14 C 0.5274(6) 0.0538(5) 0.4340(5) 0.230(8) Uani 1 1 d DG U . . .
H14 H 0.519599 0.027142 0.446487 0.276 Uiso 1 1 calc R U . . .
C00Y C 0.5078(4) 0.0673(4) 0.3959(5) 0.211(7) Uani 1 1 d DG U . . .
H00Y H 0.486736 0.049881 0.382592 0.253 Uiso 1 1 calc R U . . .
O6 O 0.6049(5) -0.0298(5) 0.2802(5) 0.281(11) Uani 1 1 d D U . . .
O5 O 0.5511(3) -0.0129(4) 0.3323(3) 0.152(4) Uani 1 1 d D U . . .
Br1 Br 0.5944(4) 0.2677(4) 0.2480(5) 0.861(14) Uani 1 1 d D 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
S001 C10 1.795(6) . ?
S001 O7 1.410(15) . ?
S001 O6 1.434(11) . ?
S001 O5 1.449(10) . ?
Br3 C00Q 1.742(12) . ?
Br2 C00P 1.879(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C006 1.525(12) . ?
C12 C006 1.525(12) 4_556 ?
C006 C11 1.508(10) . ?
C006 C009 1.550(14) . ?
C006 C00B 1.540(12) . ?
C10 C00Z 1.3900 . ?
C10 C00G 1.3900 . ?
C00Z H00Z 0.9400 . ?
C00Z C00T 1.3900 . ?
C00T H00T 0.9400 . ?
C00T C11 1.3900 . ?
C11 C00K 1.3900 . ?
C00K H00K 0.9400 . ?
C00K C00G 1.3900 . ?
C00G H00G 0.9400 . ?
C009 H00A 0.9800 . ?
C009 H00B 0.9800 . ?
C00A N1 1.445(16) . ?
C00A C00I 1.494(14) . ?
C00A C00J 1.494(13) . ?
C00A C13 1.492(14) . ?
C00B H00C 0.9800 . ?
C00B H00D 0.9800 . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 H1C 0.9000 . ?
C00I C00R 1.3900 . ?
C00I C18 1.3900 . ?
C00R H00R 0.9400 . ?
C00R C00V 1.3900 . ?
C00V H00V 0.9400 . ?
C00V C00C 1.3900 . ?
C00C C19 1.3900 . ?
C00C Br1 1.837(11) . ?
C19 H19 0.9400 . ?
C19 C18 1.3900 . ?
C18 H18 0.9400 . ?
C00P C17 1.3900 . ?
C00P C00L 1.3900 . ?
C17 H17 0.9400 . ?
C17 C00E 1.3900 . ?
C00E H00E 0.9400 . ?
C00E C00J 1.3900 . ?
C00J C16 1.3900 . ?
C16 H16 0.9400 . ?
C16 C00L 1.3900 . ?
C00L H00L 0.9400 . ?
C13 C00X 1.3900 . ?
C13 C00Y 1.3900 . ?
C00X H00X 0.9400 . ?
C00X C15 1.3900 . ?
C15 H15 0.9400 . ?
C15 C00Q 1.3900 . ?
C00Q C14 1.3900 . ?
C14 H14 0.9400 . ?
C14 C00Y 1.3900 . ?
C00Y H00Y 0.9400 . ?

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
O7 S001 C10 112.7(7) . . ?
O7 S001 O6 108.1(13) . . ?
O7 S001 O5 114.5(10) . . ?
O6 S001 C10 105.4(6) . . ?
O6 S001 O5 111.0(11) . . ?
O5 S001 C10 104.8(5) . . ?
H12A C12 H12B 107.7 . . ?
C006 C12 H12A 108.9 . . ?
C006 C12 H12A 108.9 4_556 . ?
C006 C12 H12B 108.9 4_556 . ?
C006 C12 H12B 108.9 . . ?
C006 C12 C006 113.5(11) . 4_556 ?
C11 C006 C12 109.7(7) . . ?
C11 C006 C009 109.3(9) . . ?
C11 C006 C00B 114.4(8) . . ?
C009 C006 C12 103.8(7) . . ?
C00B C006 C12 112.2(7) . . ?
C00B C006 C009 106.8(6) . . ?
C00Z C10 S001 122.0(6) . . ?
C00Z C10 C00G 120.0 . . ?
C00G C10 S001 118.0(6) . . ?
C10 C00Z H00Z 120.0 . . ?
C00T C00Z C10 120.0 . . ?
C00T C00Z H00Z 120.0 . . ?
C00Z C00T H00T 120.0 . . ?
C00Z C00T C11 120.0 . . ?
C11 C00T H00T 120.0 . . ?
C00T C11 C006 116.6(7) . . ?
C00K C11 C006 122.8(7) . . ?
C00K C11 C00T 120.0 . . ?
C11 C00K H00K 120.0 . . ?
C11 C00K C00G 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C10 C00G H00G 120.0 . . ?
C00K C00G C10 120.0 . . ?
C00K C00G H00G 120.0 . . ?
C006 C009 C006 116.9(13) 19_655 . ?
C006 C009 H00A 108.1 . . ?
C006 C009 H00A 108.1 19_655 . ?
C006 C009 H00B 108.1 19_655 . ?
C006 C009 H00B 108.1 . . ?
H00A C009 H00B 107.3 . . ?
N1 C00A C00J 102.3(10) . . ?
C00I C00A N1 112.4(10) . . ?
C00I C00A C00J 114.7(10) . . ?
C13 C00A N1 106.2(10) . . ?
C13 C00A C00I 110.6(12) . . ?
C13 C00A C00J 110.0(8) . . ?
C006 C00B C006 109.2(10) . 18_645 ?
C006 C00B H00C 109.8 18_645 . ?
C006 C00B H00C 109.8 . . ?
C006 C00B H00D 109.8 18_645 . ?
C006 C00B H00D 109.8 . . ?
H00C C00B H00D 108.3 . . ?
C00A N1 H1A 109.5 . . ?
C00A N1 H1B 109.5 . . ?
C00A N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C00R C00I C00A 124.9(12) . . ?
C00R C00I C18 120.0 . . ?
C18 C00I C00A 115.1(12) . . ?
C00I C00R H00R 120.0 . . ?
C00I C00R C00V 120.0 . . ?
C00V C00R H00R 120.0 . . ?
C00R C00V H00V 120.0 . . ?
C00C C00V C00R 120.0 . . ?
C00C C00V H00V 120.0 . . ?
C00V C00C Br1 112.8(12) . . ?
C19 C00C C00V 120.0 . . ?
C19 C00C Br1 127.2(12) . . ?
C00C C19 H19 120.0 . . ?
C00C C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C00I C18 H18 120.0 . . ?
C19 C18 C00I 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C00P Br2 121.8(10) . . ?
C17 C00P C00L 120.0 . . ?
C00L C00P Br2 117.8(10) . . ?
C00P C17 H17 120.0 . . ?
C00E C17 C00P 120.0 . . ?
C00E C17 H17 120.0 . . ?
C17 C00E H00E 120.0 . . ?
C17 C00E C00J 120.0 . . ?
C00J C00E H00E 120.0 . . ?
C00E C00J C00A 120.5(10) . . ?
C16 C00J C00A 119.5(10) . . ?
C16 C00J C00E 120.0 . . ?
C00J C16 H16 120.0 . . ?
C00J C16 C00L 120.0 . . ?
C00L C16 H16 120.0 . . ?
C00P C00L H00L 120.0 . . ?
C16 C00L C00P 120.0 . . ?
C16 C00L H00L 120.0 . . ?
C00X C13 C00A 121.4(11) . . ?
C00X C13 C00Y 120.0 . . ?
C00Y C13 C00A 118.6(11) . . ?
C13 C00X H00X 120.0 . . ?
C15 C00X C13 120.0 . . ?
C15 C00X H00X 120.0 . . ?
C00X C15 H15 120.0 . . ?
C00X C15 C00Q 120.0 . . ?
C00Q C15 H15 120.0 . . ?
C15 C00Q Br3 116.6(13) . . ?
C14 C00Q Br3 123.3(13) . . ?
C14 C00Q C15 120.0 . . ?
C00Q C14 H14 120.0 . . ?
C00Q C14 C00Y 120.0 . . ?
C00Y C14 H14 120.0 . . ?
C13 C00Y H00Y 120.0 . . ?
C14 C00Y C13 120.0 . . ?
C14 C00Y H00Y 120.0 . . ?

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 C10 C00Z C00T -179.3(6) . . . . ?
S001 C10 C00G C00K 179.3(5) . . . . ?
Br3 C00Q C14 C00Y 176.8(10) . . . . ?
Br2 C00P C17 C00E 172.6(11) . . . . ?
Br2 C00P C00L C16 -172.9(10) . . . . ?
C12 C006 C11 C00T -115.3(7) . . . . ?
C12 C006 C11 C00K 55.8(10) . . . . ?
C12 C006 C009 C006 58.3(5) . . . 19_655 ?
C12 C006 C00B C006 -57.8(6) . . . 18_645 ?
C006 C12 C006 C11 -172.0(10) 4_556 . . . ?
C006 C12 C006 C009 -55.2(6) 4_556 . . . ?
C006 C12 C006 C00B 59.7(5) 4_556 . . . ?
C006 C11 C00K C00G -170.8(8) . . . . ?
C10 C00Z C00T C11 0.0 . . . . ?
C00Z C10 C00G C00K 0.0 . . . . ?
C00Z C00T C11 C006 171.4(7) . . . . ?
C00Z C00T C11 C00K 0.0 . . . . ?
C00T C11 C00K C00G 0.0 . . . . ?
C11 C006 C009 C006 175.3(7) . . . 19_655 ?
C11 C006 C00B C006 176.4(10) . . . 18_645 ?
C11 C00K C00G C10 0.0 . . . . ?
C00G C10 C00Z C00T 0.0 . . . . ?
C009 C006 C11 C00T 131.5(6) . . . . ?
C009 C006 C11 C00K -57.4(8) . . . . ?
C009 C006 C00B C006 55.3(6) . . . 18_645 ?
C00A C00I C00R C00V 178.2(14) . . . . ?
C00A C00I C18 C19 -178.4(13) . . . . ?
C00A C00J C16 C00L -178.9(8) . . . . ?
C00A C13 C00X C15 -179.7(8) . . . . ?
C00A C13 C00Y C14 179.7(8) . . . . ?
C00B C006 C11 C00T 11.8(10) . . . . ?
C00B C006 C11 C00K -177.1(6) . . . . ?
C00B C006 C009 C006 -60.4(5) . . . 19_655 ?
N1 C00A C00I C00R -35.7(17) . . . . ?
N1 C00A C00I C18 142.6(10) . . . . ?
N1 C00A C00J C00E 137.5(9) . . . . ?
N1 C00A C00J C16 -43.6(10) . . . . ?
N1 C00A C13 C00X 138.8(10) . . . . ?
N1 C00A C13 C00Y -40.9(11) . . . . ?
C00I C00A C00J C00E -100.5(12) . . . . ?
C00I C00A C00J C16 78.4(13) . . . . ?
C00I C00A C13 C00X 16.6(13) . . . . ?
C00I C00A C13 C00Y -163.1(11) . . . . ?
C00I C00R C00V C00C 0.0 . . . . ?
C00R C00I C18 C19 0.0 . . . . ?
C00R C00V C00C C19 0.0 . . . . ?
C00R C00V C00C Br1 179.5(7) . . . . ?
C00V C00C C19 C18 0.0 . . . . ?
C00C C19 C18 C00I 0.0 . . . . ?
C18 C00I C00R C00V 0.0 . . . . ?
O7 S001 C10 C00Z -138.7(12) . . . . ?
O7 S001 C10 C00G 42.0(13) . . . . ?
C00P C17 C00E C00J 0.0 . . . . ?
C17 C00P C00L C16 0.0 . . . . ?
C17 C00E C00J C00A 178.8(8) . . . . ?
C17 C00E C00J C16 0.0 . . . . ?
C00E C00J C16 C00L 0.0 . . . . ?
C00J C00A C00I C00R -152.0(12) . . . . ?
C00J C00A C00I C18 26.2(15) . . . . ?
C00J C00A C13 C00X -111.2(10) . . . . ?
C00J C00A C13 C00Y 69.1(11) . . . . ?
C00J C16 C00L C00P 0.0 . . . . ?
C00L C00P C17 C00E 0.0 . . . . ?
C13 C00A C00I C00R 82.8(14) . . . . ?
C13 C00A C00I C18 -98.9(11) . . . . ?
C13 C00A C00J C00E 25.0(12) . . . . ?
C13 C00A C00J C16 -156.2(11) . . . . ?
C13 C00X C15 C00Q 0.0 . . . . ?
C00X C13 C00Y C14 0.0 . . . . ?
C00X C15 C00Q Br3 -177.0(10) . . . . ?
C00X C15 C00Q C14 0.0 . . . . ?
C15 C00Q C14 C00Y 0.0 . . . . ?
C00Q C14 C00Y C13 0.0 . . . . ?
C00Y C13 C00X C15 0.0 . . . . ?
O6 S001 C10 C00Z -21.0(12) . . . . ?
O6 S001 C10 C00G 159.7(11) . . . . ?
O5 S001 C10 C00Z 96.2(7) . . . . ?
O5 S001 C10 C00G -83.1(8) . . . . ?
Br1 C00C C19 C18 -179.4(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.007 -0.002 16098 5508 ' '
2 0.500 0.000 0.250 17 2 ' '
3 0.500 0.000 0.750 17 2 ' '
4 0.000 0.250 0.500 17 2 ' '
5 0.250 0.500 0.000 17 3 ' '
6 0.750 0.500 0.000 17 1 ' '
7 0.000 0.750 0.500 17 2 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.568
####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc2d5x9t
_database_code_depnum_ccdc_archive 'CCDC 2210216'
loop_
_audit_author_name
_audit_author_address
'hiroi sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-F_lon
_chemical_formula_weight         671.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   17.810
_cell_length_b                   17.810
_cell_length_c                   29.242
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8032.5
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7766
_cell_measurement_temperature    293
_cell_measurement_theta_max      46.3850
_cell_measurement_theta_min      3.2510
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30401
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.534
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                4345
_reflns_number_total             9669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.300(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1622
_refine_ls_restrained_S_all      1.384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3876
_refine_ls_wR_factor_ref         0.4309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 C19-C12
 1.506 with sigma of 0.02
 C19-C25 = C25-C30 = C30-C38 = C38-C23 = C23-C29 = C29-C19
 1.384 with sigma of 0.02
 C12-N10
 1.469 with sigma of 0.02
 F39-C38
 1.363 with sigma of 0.02
 N26-C27
 1.469 with sigma of 0.02
 C28-C33 = C33-C24 = C24-C35 = C35-C40 = C40-C32 = C32-C28
 1.384 with sigma of 0.02
 F41-C35
 1.363 with sigma of 0.02
 C37-C20 = C20-C43 = C43-C47 = C47-C53 = C53-C31 = C31-C37
 1.384 with sigma of 0.02
 F48-C47
 1.363 with sigma of 0.02
 C27-C36
 1.506 with sigma of 0.02
 C36-C49 = C49-C50 = C50-C51 = C51-C46 = C46-C44 = C44-C36
 1.384 with sigma of 0.02
 C51-F52
 1.363 with sigma of 0.02
 C8-C34 = C34-C42 = C42-C4
 1.384 with sigma of 0.02
 C7-C13 = C13-C9 = C9-C6 = C6-C14 = C14-C11 = C11-C7
 1.384 with sigma of 0.02
 C34-C42
 1.4 with sigma of 0.02
 C4-C42
 1.4 with sigma of 0.02
 H42-C42
 0.931 with sigma of 0.02
 F39-C30
 2.4328 with sigma of 0.04
 C38-C25
 2.4507 with sigma of 0.04
 C30-C19
 2.3815 with sigma of 0.04
 C25-C29
 2.3382 with sigma of 0.04
 C19-C23
 2.3991 with sigma of 0.04
 C29-C38
 2.4499 with sigma of 0.04
 C23-F39
 2.4404 with sigma of 0.04
 C25-C12
 2.4456 with sigma of 0.04
 C29-C12
 2.4801 with sigma of 0.04
 F41-C24
 2.3349 with sigma of 0.04
 C35-C33
 2.4352 with sigma of 0.04
 C24-C28
 2.3934 with sigma of 0.04
 C33-C32
 2.4064 with sigma of 0.04
 C28-C40
 2.4823 with sigma of 0.04
 C32-C35
 2.4521 with sigma of 0.04
 C40-F41
 2.3747 with sigma of 0.04
 C33-C27
 2.4969 with sigma of 0.04
 C32-C27
 2.5776 with sigma of 0.04
 F48-C53
 2.3697 with sigma of 0.04
 C47-C31
 2.4305 with sigma of 0.04
 C53-C37
 2.4265 with sigma of 0.04
 C31-C20
 2.3772 with sigma of 0.04
 C37-C43
 2.3851 with sigma of 0.04
 C20-C47
 2.4229 with sigma of 0.04
 C43-F48
 2.3487 with sigma of 0.04
 C31-C27
 2.4195 with sigma of 0.04
 C27-C20
 2.433 with sigma of 0.04
 F52-C46
 2.3677 with sigma of 0.04
 C51-C44
 2.3375 with sigma of 0.04
 C46-C36
 2.3608 with sigma of 0.04
 C44-C49
 2.4165 with sigma of 0.04
 C36-C50
 2.4219 with sigma of 0.04
 C49-C51
 2.3162 with sigma of 0.04
 C50-F52
 2.3087 with sigma of 0.04
 C49-C27
 2.5002 with sigma of 0.04
 C27-C44
 2.5155 with sigma of 0.04
 S16-C34
 2.9003 with sigma of 0.04
 C8-C42
 2.3827 with sigma of 0.04
 C42-C1
 2.5142 with sigma of 0.04
 C3-C9
 2.6267 with sigma of 0.04
 C6-C13
 2.3143 with sigma of 0.04
 C9-C7
 2.3183 with sigma of 0.04
 C13-S15
 2.5246 with sigma of 0.04
 S15-C11
 2.8173 with sigma of 0.04
 C7-C14
 2.331 with sigma of 0.04
 C11-C6
 2.4009 with sigma of 0.04
 C14-C3
 2.4659 with sigma of 0.04
 O18-C7
 2.4546 with sigma of 0.04
 C7-O17
 2.6054 with sigma of 0.04
 C7-O45
 2.4816 with sigma of 0.04
 O18-O17
 2.2219 with sigma of 0.04
 O17-O45
 2.1067 with sigma of 0.04
 O45-O18
 1.9968 with sigma of 0.04
 C42-C8
 2.43 with sigma of 0.04
 C1-C42
 2.5 with sigma of 0.04
 C34-C4
 2.5 with sigma of 0.04
 H42-C34
 2.02 with sigma of 0.04
 H42-C4
 2.02 with sigma of 0.04
 O17-S15 \\sim S15-O18 \\sim S15-O45
 with sigma of 0.02
3. Restrained planarity
 F39, C38, C30, C23, C29, C25, C19, C12
 with sigma of 0.1
 C27, C37, C20, C31, C43, C53, C47, F48
 with sigma of 0.1
 C27, C28, C32, C33, C24, C40, C35, F41
 with sigma of 0.1
 C27, C36, C49, C50, C51, F52, C46, C44
 with sigma of 0.1
 S15, C7, C13, C11, C14, C9, C6
 with sigma of 0.1
 S16, C8, C34, C42, C4
 with sigma of 0.1
 C37, C31, C20, C43, C53, C47, F48
 with sigma of 0.1
 C50, C49, C36, C44, C46, C51, F52
 with sigma of 0.1
 C28, C33, C32, C40, C24, C35, F41
 with sigma of 0.1
 C12, C19, C25, C29, C23, C30, C38, F39
 with sigma of 0.1
 C42, C34, C8, C4
 with sigma of 0.1
 C4, C42, C34, H34, C8
 with sigma of 0.1
 C42, H42, C34, C4, C8, H34
 with sigma of 0.1
4. Rigid bond restraints
 C51, F52, C46, C50, C49, C44, C36, C27, N26, C28, C33, C24, C35, F41, C40,
 C32, C37, C20, C31, C53, C43, C47, F48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N10, C12, C19, C25, C29, C23, C30, C38, F39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S16, O54, C8, C34, C42, C4, C1, C2, C3, C6, C5, C14, C9, C13, C7, C11, S15,
 O17, O45, O18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F48 \\sim C47 \\sim C43 \\sim C53 \\sim C20 \\sim C31 \\sim C37 \\sim C27 \\sim
N26 \\sim C28 \\sim C32 \\sim C40 \\sim C35 \\sim F41 \\sim C24 \\sim C33 \\sim
C36 \\sim C49 \\sim C50 \\sim C51 \\sim F52 \\sim C46 \\sim C44: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O54 \\sim S16 \\sim C8 \\sim C34 \\sim C42 \\sim C4 \\sim C1 \\sim C2 \\sim C3
\\sim C5 \\sim C6 \\sim C9 \\sim C14 \\sim C11 \\sim C13 \\sim C7 \\sim S15
\\sim O45 \\sim O18 \\sim O17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N10 \\sim C12 \\sim C19 \\sim C29 \\sim C25 \\sim C30 \\sim C23 \\sim C38 \\sim
F39: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C42 \\sim H42: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C4) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C34, C4, C42, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C34(0.66666) H34(0.66666) C42(0.66666) H42(0.66666)
8.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
8.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C14(H14), C11(H11), C29(H29), C23(H23), C30(H30), C25(H25),
 C32(H32), C40(H40), C24(H24), C33(H33), C34(H34), C44(H44), C49(H49), C50(H50),
  C46(H46), C43(H43), C20(H20), C31(H31), C53(H53)
8.c Fitted hexagon refined as free rotating group:
 C13(C9,C6,C14,C11,C7), C29(C23,C38,C30,C25,C19), C32(C40,C35,C24,C33,C28),
 C44(C36,C49,C50,C51,C46), C47(C43,C20,C37,C31,C53)
8.d Idealised Me refined as rotating group:
 N26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
S15 S 0.5383(2) 0.4082(3) 0.67285(16) 0.1708(14) Uani 1 1 d D U . . .
S16 S 0.333333 0.666667 0.32162(19) 0.178(2) Uani 1 3 d DS TU P . .
F39 F 0.3284(15) 0.274(2) 0.5080(10) 0.480(18) Uani 1 1 d D U . . .
F41 F 0.6407(17) 0.7653(13) 0.6419(11) 0.472(16) Uani 1 1 d D U . . .
F48 F 1.1280(11) 0.752(2) 0.7556(15) 0.52(2) Uani 1 1 d D U . . .
F52 F 0.601(2) 0.565(2) 0.9331(9) 0.54(3) Uani 1 1 d D U . . .
O17 O 0.5614(6) 0.4335(6) 0.7182(4) 0.180(3) Uani 1 1 d D U . . .
O18 O 0.4819(7) 0.3211(6) 0.6667(5) 0.223(5) Uani 1 1 d D U . . .
O45 O 0.6079(5) 0.4585(6) 0.6598(4) 0.217(5) Uani 1 1 d D U . . .
O54 O 0.3972(14) 0.6578(19) 0.3077(4) 0.326(9) Uani 1 1 d . U . . .
N10 N 0.666667 0.333333 0.6030(5) 0.112(3) Uani 1 3 d DS TU P . .
H10 H 0.714(6) 0.344(6) 0.614(4) 0.134 Uiso 1 1 d . U . . .
N26 N 0.7451(15) 0.5214(7) 0.7438(5) 0.241(7) Uani 1 1 d D U . . .
H26A H 0.776695 0.501079 0.756615 0.289 Uiso 1 1 calc R U . . .
H26B H 0.754571 0.526760 0.713798 0.289 Uiso 1 1 calc R U . . .
H26C H 0.689146 0.484867 0.749126 0.289 Uiso 1 1 calc R U . . .
C1 C 0.333333 0.666667 0.5304(4) 0.102(3) Uani 1 3 d DS TU P . .
C2 C 0.3776(5) 0.6182(6) 0.5485(3) 0.109(2) Uani 1 1 d . U . . .
H2A H 0.346652 0.558580 0.537862 0.130 Uiso 1 1 calc R U . . .
H2B H 0.436500 0.645098 0.536963 0.130 Uiso 1 1 calc R U . . .
C3 C 0.3786(5) 0.6201(5) 0.6004(3) 0.1018(19) Uani 1 1 d D U . . .
C4 C 0.333333 0.666667 0.4769(4) 0.110(3) Uani 1 3 d DS TU P . .
C5 C 0.4271(5) 0.7099(4) 0.6169(3) 0.111(2) Uani 1 1 d . U . . .
H5A H 0.485759 0.738182 0.604865 0.133 Uiso 1 1 calc R U . . .
H5B H 0.430225 0.710823 0.649984 0.133 Uiso 1 1 calc R U . . .
C8 C 0.333333 0.666667 0.3830(6) 0.164(6) Uani 1 3 d DS TU P . .
C12 C 0.666667 0.333333 0.5531(7) 0.197(7) Uani 1 3 d DS TU P . .
C13 C 0.5038(7) 0.4934(8) 0.6047(3) 0.190(5) Uani 1 1 d DG U . . .
H13 H 0.533498 0.476495 0.584939 0.228 Uiso 1 1 calc R U . . .
C9 C 0.4687(7) 0.5427(7) 0.5885(2) 0.198(6) Uani 1 1 d DG U . . .
H9 H 0.474942 0.558647 0.557832 0.237 Uiso 1 1 calc R U . . .
C6 C 0.4243(6) 0.5680(6) 0.6180(3) 0.130(3) Uani 1 1 d DG U . . .
C14 C 0.4150(8) 0.5441(8) 0.6638(3) 0.224(7) Uani 1 1 d DG U . . .
H14 H 0.385350 0.561041 0.683627 0.268 Uiso 1 1 calc R U . . .
C11 C 0.4501(8) 0.4949(8) 0.6801(2) 0.227(7) Uani 1 1 d DG U . . .
H11 H 0.443906 0.478889 0.710735 0.273 Uiso 1 1 calc R U . . .
C7 C 0.4945(6) 0.4695(6) 0.6505(3) 0.155(3) Uani 1 1 d DG U . . .
C27 C 0.7709(11) 0.6111(9) 0.7645(7) 0.265(6) Uani 1 1 d D U . . .
C29 C 0.5632(11) 0.3628(13) 0.5037(6) 0.316(12) Uani 1 1 d DG U . . .
H29 H 0.610362 0.402728 0.486527 0.380 Uiso 1 1 calc R U . . .
C23 C 0.4803(14) 0.3469(14) 0.4934(7) 0.363(15) Uani 1 1 d DG U . . .
H23 H 0.471977 0.376149 0.469404 0.435 Uiso 1 1 calc R U . . .
C38 C 0.4099(10) 0.2872(13) 0.5191(7) 0.390(17) Uani 1 1 d DG U . . .
C30 C 0.4224(8) 0.2435(12) 0.5550(7) 0.337(15) Uani 1 1 d DG U . . .
H30 H 0.375278 0.203608 0.572170 0.404 Uiso 1 1 calc R U . . .
C25 C 0.5053(10) 0.2594(10) 0.5653(6) 0.246(8) Uani 1 1 d DG U . . .
H25 H 0.513662 0.230186 0.589294 0.295 Uiso 1 1 calc R U . . .
C19 C 0.5757(8) 0.3191(9) 0.5396(5) 0.248(8) Uani 1 1 d DG U . . .
C32 C 0.7506(12) 0.6563(15) 0.6811(8) 0.337(10) Uani 1 1 d DG U . . .
H32 H 0.782471 0.632949 0.668536 0.404 Uiso 1 1 calc R U . . .
C40 C 0.7162(13) 0.6944(17) 0.6529(8) 0.382(11) Uani 1 1 d DG U . . .
H40 H 0.725101 0.696589 0.621450 0.458 Uiso 1 1 calc R U . . .
C35 C 0.6686(12) 0.7292(13) 0.6716(10) 0.416(13) Uani 1 1 d DG U . . .
C24 C 0.6553(15) 0.7259(15) 0.7186(10) 0.415(12) Uani 1 1 d DG U . . .
H24 H 0.623421 0.749206 0.731163 0.498 Uiso 1 1 calc R U . . .
C33 C 0.6897(14) 0.6878(13) 0.7468(8) 0.339(10) Uani 1 1 d DG U . . .
H33 H 0.680789 0.685566 0.778249 0.406 Uiso 1 1 calc R U . . .
C28 C 0.7373(9) 0.6529(8) 0.7281(8) 0.317(8) Uani 1 1 d DG U . . .
C34 C 0.3580(13) 0.6139(11) 0.4052(5) 0.172(6) Uani 0.6667 1 d D U P . .
H34 H 0.374991 0.579472 0.389411 0.207 Uiso 0.6667 1 calc R U P . .
C42 C 0.3557(13) 0.6157(9) 0.4516(4) 0.164(6) Uani 0.6667 1 d D U P . .
C44 C 0.7747(13) 0.6327(16) 0.8487(9) 0.420(16) Uani 1 1 d DG U . . .
H44 H 0.834940 0.663240 0.847381 0.503 Uiso 1 1 calc R U . . .
C36 C 0.7265(14) 0.5985(10) 0.8091(6) 0.334(10) Uani 1 1 d DG U . . .
C49 C 0.6364(14) 0.5528(17) 0.8111(7) 0.360(14) Uani 1 1 d DG U . . .
H49 H 0.604155 0.529908 0.784560 0.432 Uiso 1 1 calc R U . . .
C50 C 0.5946(14) 0.5414(18) 0.8528(9) 0.434(19) Uani 1 1 d DG U . . .
H50 H 0.534389 0.510919 0.854178 0.520 Uiso 1 1 calc R U . . .
C51 C 0.6429(19) 0.5757(17) 0.8925(7) 0.48(2) Uani 1 1 d DG U . . .
C46 C 0.7329(18) 0.621(2) 0.8905(7) 0.47(2) Uani 1 1 d DG U . . .
H46 H 0.765174 0.644250 0.917001 0.565 Uiso 1 1 calc R U . . .
C47 C 1.0415(8) 0.7209(18) 0.7573(10) 0.50(2) Uani 1 1 d DG U . . .
C43 C 1.0008(10) 0.7568(18) 0.7324(10) 0.50(2) Uani 1 1 d DG U . . .
H43 H 1.033494 0.805413 0.714250 0.595 Uiso 1 1 calc R U . . .
C20 C 0.9113(10) 0.7202(15) 0.7345(10) 0.439(19) Uani 1 1 d DG U . . .
H20 H 0.884051 0.744292 0.717816 0.527 Uiso 1 1 calc R U . . .
C37 C 0.8624(8) 0.6476(11) 0.7616(7) 0.311(10) Uani 1 1 d DG U . . .
C31 C 0.9030(12) 0.6116(11) 0.7866(8) 0.319(10) Uani 1 1 d DG U . . .
H31 H 0.870341 0.563054 0.804713 0.383 Uiso 1 1 calc R U . . .
C53 C 0.9926(12) 0.6482(15) 0.7844(10) 0.432(17) Uani 1 1 d DG U . . .
H53 H 1.019785 0.624174 0.801148 0.518 Uiso 1 1 calc R U . . .
H42 H 0.373(4) 0.582(3) 0.4682(19) 0.22(3) Uiso 0.6667 1 d D U P . .


_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
S15 O17 1.394(10) . ?
S15 O18 1.374(10) . ?
S15 O45 1.172(8) . ?
S15 C7 1.755(5) . ?
S16 O54 1.291(15) 3_565 ?
S16 O54 1.291(14) 2_665 ?
S16 O54 1.291(14) . ?
S16 C8 1.796(18) . ?
F39 C38 1.386(16) . ?
F41 C35 1.316(18) . ?
F48 C47 1.354(17) . ?
F52 C51 1.367(17) . ?
N10 H10 0.84(9) . ?
N10 H10 0.84(9) 3_665 ?
N10 H10 0.84(9) 2_655 ?
N10 C12 1.46(2) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
N26 H26C 0.8900 . ?
N26 C27 1.547(17) . ?
C1 C2 1.525(8) 3_565 ?
C1 C2 1.525(8) 2_665 ?
C1 C2 1.525(8) . ?
C1 C4 1.564(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.521(10) . ?
C3 C5 1.468(11) . ?
C3 C5 1.553(11) 3_565 ?
C3 C6 1.596(8) . ?
C4 C42 1.375(12) 2_665 ?
C4 C42 1.375(12) . ?
C4 C42 1.375(12) 3_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 C34 1.382(16) . ?
C8 C34 1.382(17) 2_665 ?
C8 C34 1.382(16) 3_565 ?
C12 C19 1.559(19) 3_665 ?
C12 C19 1.559(12) . ?
C12 C19 1.559(15) 2_655 ?
C13 H13 0.9300 . ?
C13 C9 1.3900 . ?
C13 C7 1.3900 . ?
C9 H9 0.9300 . ?
C9 C6 1.3900 . ?
C6 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C7 1.3900 . ?
C27 C28 1.58(2) . ?
C27 C36 1.482(17) . ?
C27 C37 1.42(2) . ?
C29 H29 0.9300 . ?
C29 C23 1.3900 . ?
C29 C19 1.3900 . ?
C23 H23 0.9300 . ?
C23 C38 1.3900 . ?
C38 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C19 1.3900 . ?
C32 H32 0.9300 . ?
C32 C40 1.3900 . ?
C32 C28 1.3900 . ?
C40 H40 0.9300 . ?
C40 C35 1.3900 . ?
C35 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C28 1.3900 . ?
C34 H34 0.9300 . ?
C34 C42 1.360(14) . ?
C42 C42 2.01(2) 2_665 ?
C42 C42 2.01(2) 3_565 ?
C42 H42 0.94(2) . ?
C44 H44 0.9300 . ?
C44 C36 1.3900 . ?
C44 C46 1.3900 . ?
C36 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 C46 1.3900 . ?
C46 H46 0.9300 . ?
C47 C43 1.3900 . ?
C47 C53 1.3900 . ?
C43 H43 0.9300 . ?
C43 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C37 1.3900 . ?
C37 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C53 1.3900 . ?
C53 H53 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 S15 C7 107.7(5) . . ?
O18 S15 O17 114.9(8) . . ?
O18 S15 C7 110.6(6) . . ?
O45 S15 O17 92.0(8) . . ?
O45 S15 O18 135.7(9) . . ?
O45 S15 C7 91.9(5) . . ?
O54 S16 O54 110.6(6) 2_665 3_565 ?
O54 S16 O54 110.6(6) 2_665 . ?
O54 S16 O54 110.6(6) 3_565 . ?
O54 S16 C8 108.4(6) 3_565 . ?
O54 S16 C8 108.4(6) 2_665 . ?
O54 S16 C8 108.4(6) . . ?
H10 N10 H10 106(9) 2_655 3_665 ?
H10 N10 H10 106(9) . 3_665 ?
H10 N10 H10 106(9) . 2_655 ?
C12 N10 H10 113(8) . 2_655 ?
C12 N10 H10 113(8) . 3_665 ?
C12 N10 H10 113(8) . . ?
H26A N26 H26B 109.5 . . ?
H26A N26 H26C 109.5 . . ?
H26B N26 H26C 109.5 . . ?
C27 N26 H26A 109.5 . . ?
C27 N26 H26B 109.5 . . ?
C27 N26 H26C 109.5 . . ?
C2 C1 C2 108.7(5) 3_565 . ?
C2 C1 C2 108.7(5) 2_665 3_565 ?
C2 C1 C2 108.7(5) 2_665 . ?
C2 C1 C4 110.2(5) . . ?
C2 C1 C4 110.2(5) 2_665 . ?
C2 C1 C4 110.2(5) 3_565 . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.7(7) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 C5 107.4(6) . 3_565 ?
C2 C3 C6 108.2(5) . . ?
C5 C3 C2 110.2(7) . . ?
C5 C3 C5 112.2(8) . 3_565 ?
C5 C3 C6 109.5(6) . . ?
C5 C3 C6 109.1(6) 3_565 . ?
C42 C4 C1 122.5(7) . . ?
C42 C4 C1 122.5(7) 3_565 . ?
C42 C4 C1 122.5(7) 2_665 . ?
C42 C4 C42 93.8(10) 2_665 . ?
C42 C4 C42 93.8(10) 3_565 2_665 ?
C42 C4 C42 93.8(10) 3_565 . ?
C3 C5 C3 108.5(7) . 2_665 ?
C3 C5 H5A 110.0 . . ?
C3 C5 H5A 110.0 2_665 . ?
C3 C5 H5B 110.0 . . ?
C3 C5 H5B 110.0 2_665 . ?
H5A C5 H5B 108.4 . . ?
C34 C8 S16 118.0(9) 2_665 . ?
C34 C8 S16 118.0(9) 3_565 . ?
C34 C8 S16 118.0(9) . . ?
C34 C8 C34 99.8(11) 3_565 . ?
C34 C8 C34 99.8(11) 3_565 2_665 ?
C34 C8 C34 99.8(11) 2_665 . ?
N10 C12 C19 104.6(12) . 3_665 ?
N10 C12 C19 104.6(8) . . ?
N10 C12 C19 104.6(14) . 2_655 ?
C19 C12 C19 113.8(13) 2_655 . ?
C19 C12 C19 113.8(9) 3_665 . ?
C19 C12 C19 113.9(9) 2_655 3_665 ?
C9 C13 H13 120.0 . . ?
C9 C13 C7 120.0 . . ?
C7 C13 H13 120.0 . . ?
C13 C9 H9 120.0 . . ?
C13 C9 C6 120.0 . . ?
C6 C9 H9 120.0 . . ?
C9 C6 C3 121.8(5) . . ?
C14 C6 C3 118.1(5) . . ?
C14 C6 C9 120.0 . . ?
C6 C14 H14 120.0 . . ?
C11 C14 C6 120.0 . . ?
C11 C14 H14 120.0 . . ?
C14 C11 H11 120.0 . . ?
C14 C11 C7 120.0 . . ?
C7 C11 H11 120.0 . . ?
C13 C7 S15 121.8(4) . . ?
C11 C7 S15 118.2(4) . . ?
C11 C7 C13 120.0 . . ?
N26 C27 C28 103.6(14) . . ?
C36 C27 N26 109.1(12) . . ?
C36 C27 C28 111.4(13) . . ?
C37 C27 N26 97.5(13) . . ?
C37 C27 C28 111.2(15) . . ?
C37 C27 C36 121.6(16) . . ?
C23 C29 H29 120.0 . . ?
C23 C29 C19 120.0 . . ?
C19 C29 H29 120.0 . . ?
C29 C23 H23 120.0 . . ?
C38 C23 C29 120.0 . . ?
C38 C23 H23 120.0 . . ?
F39 C38 C23 118.2(17) . . ?
F39 C38 C30 121.8(17) . . ?
C30 C38 C23 120.0 . . ?
C38 C30 H30 120.0 . . ?
C25 C30 C38 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C25 H25 120.0 . . ?
C30 C25 C19 120.0 . . ?
C19 C25 H25 120.0 . . ?
C29 C19 C12 122.9(11) . . ?
C25 C19 C12 117.1(11) . . ?
C25 C19 C29 120.0 . . ?
C40 C32 H32 120.0 . . ?
C40 C32 C28 120.0 . . ?
C28 C32 H32 120.0 . . ?
C32 C40 H40 120.0 . . ?
C32 C40 C35 120.0 . . ?
C35 C40 H40 120.0 . . ?
F41 C35 C40 114.9(18) . . ?
F41 C35 C24 125.1(18) . . ?
C40 C35 C24 120.0 . . ?
C35 C24 H24 120.0 . . ?
C35 C24 C33 120.0 . . ?
C33 C24 H24 120.0 . . ?
C24 C33 H33 120.0 . . ?
C28 C33 C24 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C28 C27 126.2(13) . . ?
C33 C28 C27 113.8(13) . . ?
C33 C28 C32 120.0 . . ?
C8 C34 H34 122.3 . . ?
C42 C34 C8 115.4(15) . . ?
C42 C34 H34 122.3 . . ?
C4 C42 C42 43.1(5) . 3_565 ?
C4 C42 C42 43.1(5) . 2_665 ?
C4 C42 H42 116(4) . . ?
C34 C42 C4 125.1(13) . . ?
C34 C42 C42 92.6(9) . 3_565 ?
C34 C42 C42 91.9(8) . 2_665 ?
C34 C42 H42 118(4) . . ?
C42 C42 C42 59.998(3) 2_665 3_565 ?
C42 C42 H42 139(4) 3_565 . ?
C42 C42 H42 137(4) 2_665 . ?
C36 C44 H44 120.0 . . ?
C36 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C44 C36 C27 120.1(15) . . ?
C44 C36 C49 120.0 . . ?
C49 C36 C27 119.9(15) . . ?
C36 C49 H49 120.0 . . ?
C36 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
F52 C51 C50 119(2) . . ?
F52 C51 C46 121(2) . . ?
C50 C51 C46 120.0 . . ?
C44 C46 H46 120.0 . . ?
C51 C46 C44 120.0 . . ?
C51 C46 H46 120.0 . . ?
F48 C47 C43 123(2) . . ?
F48 C47 C53 117(2) . . ?
C43 C47 C53 120.0 . . ?
C47 C43 H43 120.0 . . ?
C20 C43 C47 120.0 . . ?
C20 C43 H43 120.0 . . ?
C43 C20 H20 120.0 . . ?
C37 C20 C43 120.0 . . ?
C37 C20 H20 120.0 . . ?
C20 C37 C27 120.1(15) . . ?
C20 C37 C31 120.0 . . ?
C31 C37 C27 119.9(15) . . ?
C37 C31 H31 120.0 . . ?
C53 C31 C37 120.0 . . ?
C53 C31 H31 120.0 . . ?
C47 C53 H53 120.0 . . ?
C31 C53 C47 120.0 . . ?
C31 C53 H53 120.0 . . ?

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
S16 C8 C34 C42 -179.2(9) . . . . ?
F39 C38 C30 C25 -179.5(9) . . . . ?
F41 C35 C24 C33 -178(2) . . . . ?
F48 C47 C43 C20 178(2) . . . . ?
F48 C47 C53 C31 -178(2) . . . . ?
F52 C51 C46 C44 -179(2) . . . . ?
O17 S15 C7 C13 148.0(8) . . . . ?
O17 S15 C7 C11 -31.5(8) . . . . ?
O18 S15 C7 C13 -85.8(10) . . . . ?
O18 S15 C7 C11 94.7(9) . . . . ?
O45 S15 C7 C13 55.3(10) . . . . ?
O45 S15 C7 C11 -124.2(9) . . . . ?
O54 S16 C8 C34 84.6(16) 3_565 . . . ?
O54 S16 C8 C34 -155.4(16) 2_665 . . . ?
O54 S16 C8 C34 -35.4(16) 3_565 . . 3_565 ?
O54 S16 C8 C34 -155.4(16) 3_565 . . 2_665 ?
O54 S16 C8 C34 -35.4(16) 2_665 . . 2_665 ?
O54 S16 C8 C34 84.6(16) 2_665 . . 3_565 ?
O54 S16 C8 C34 -35.4(16) . . . . ?
O54 S16 C8 C34 84.6(16) . . . 2_665 ?
O54 S16 C8 C34 -155.4(16) . . . 3_565 ?
N10 C12 C19 C29 139.6(9) . . . . ?
N10 C12 C19 C25 -40.6(10) . . . . ?
N26 C27 C28 C32 -47.9(16) . . . . ?
N26 C27 C28 C33 131.3(15) . . . . ?
N26 C27 C36 C44 120.5(17) . . . . ?
N26 C27 C36 C49 -59.9(19) . . . . ?
N26 C27 C37 C20 117.5(15) . . . . ?
N26 C27 C37 C31 -63.7(16) . . . . ?
C1 C2 C3 C5 -60.8(7) . . . . ?
C1 C2 C3 C5 61.7(7) . . . 3_565 ?
C1 C2 C3 C6 179.4(6) . . . . ?
C1 C4 C42 C34 -179.1(10) . . . . ?
C1 C4 C42 C42 -133.0(6) . . . 2_665 ?
C1 C4 C42 C42 133.0(6) . . . 3_565 ?
C2 C1 C2 C3 58.1(8) 2_665 . . . ?
C2 C1 C2 C3 -60.1(8) 3_565 . . . ?
C2 C1 C4 C42 -108.8(10) 2_665 . . 3_565 ?
C2 C1 C4 C42 131.2(10) . . . 3_565 ?
C2 C1 C4 C42 131.2(10) 2_665 . . . ?
C2 C1 C4 C42 11.1(10) 3_565 . . 3_565 ?
C2 C1 C4 C42 -108.9(10) 3_565 . . . ?
C2 C1 C4 C42 11.1(10) 2_665 . . 2_665 ?
C2 C1 C4 C42 11.1(10) . . . . ?
C2 C1 C4 C42 -108.9(10) . . . 2_665 ?
C2 C1 C4 C42 131.1(10) 3_565 . . 2_665 ?
C2 C3 C5 C3 62.6(8) . . . 2_665 ?
C2 C3 C6 C9 11.2(10) . . . . ?
C2 C3 C6 C14 -165.5(7) . . . . ?
C3 C6 C14 C11 176.7(7) . . . . ?
C4 C1 C2 C3 179.0(5) . . . . ?
C5 C3 C5 C3 -57.1(11) 3_565 . . 2_665 ?
C5 C3 C6 C9 127.8(8) 3_565 . . . ?
C5 C3 C6 C9 -108.9(9) . . . . ?
C5 C3 C6 C14 -48.8(9) 3_565 . . . ?
C5 C3 C6 C14 74.4(9) . . . . ?
C8 C34 C42 C4 -1.7(19) . . . . ?
C8 C34 C42 C42 -31.2(13) . . . 2_665 ?
C8 C34 C42 C42 28.8(13) . . . 3_565 ?
C13 C9 C6 C3 -176.6(8) . . . . ?
C13 C9 C6 C14 0.0 . . . . ?
C9 C13 C7 S15 -179.5(6) . . . . ?
C9 C13 C7 C11 0.0 . . . . ?
C9 C6 C14 C11 0.0 . . . . ?
C6 C3 C5 C3 -178.4(6) . . . 2_665 ?
C6 C14 C11 C7 0.0 . . . . ?
C14 C11 C7 S15 179.5(6) . . . . ?
C14 C11 C7 C13 0.0 . . . . ?
C7 C13 C9 C6 0.0 . . . . ?
C27 C36 C49 C50 -179.6(9) . . . . ?
C27 C37 C31 C53 -178.8(9) . . . . ?
C29 C23 C38 F39 179.5(9) . . . . ?
C29 C23 C38 C30 0.0 . . . . ?
C23 C29 C19 C12 179.9(8) . . . . ?
C23 C29 C19 C25 0.0 . . . . ?
C23 C38 C30 C25 0.0 . . . . ?
C38 C30 C25 C19 0.0 . . . . ?
C30 C25 C19 C12 -179.9(7) . . . . ?
C30 C25 C19 C29 0.0 . . . . ?
C19 C12 C19 C29 26.0(17) 3_665 . . . ?
C19 C12 C19 C29 -106.8(10) 2_655 . . . ?
C19 C12 C19 C25 -154.2(16) 3_665 . . . ?
C19 C12 C19 C25 73.1(15) 2_655 . . . ?
C19 C29 C23 C38 0.0 . . . . ?
C32 C40 C35 F41 178.6(18) . . . . ?
C32 C40 C35 C24 0.0 . . . . ?
C40 C32 C28 C27 179.2(9) . . . . ?
C40 C32 C28 C33 0.0 . . . . ?
C40 C35 C24 C33 0.0 . . . . ?
C35 C24 C33 C28 0.0 . . . . ?
C24 C33 C28 C27 -179.3(8) . . . . ?
C24 C33 C28 C32 0.0 . . . . ?
C28 C27 C36 C44 -125.7(13) . . . . ?
C28 C27 C36 C49 53.9(15) . . . . ?
C28 C27 C37 C20 9.7(15) . . . . ?
C28 C27 C37 C31 -171.5(15) . . . . ?
C28 C32 C40 C35 0.0 . . . . ?
C34 C8 C34 C42 51.7(12) 2_665 . . . ?
C34 C8 C34 C42 -50.1(12) 3_565 . . . ?
C42 C4 C42 C34 -46.1(12) 2_665 . . . ?
C42 C4 C42 C34 47.9(11) 3_565 . . . ?
C42 C4 C42 C42 94.1(11) 3_565 . . 2_665 ?
C42 C4 C42 C42 -94.1(11) 2_665 . . 3_565 ?
C44 C36 C49 C50 0.0 . . . . ?
C36 C27 C28 C32 -165.1(14) . . . . ?
C36 C27 C28 C33 14.2(15) . . . . ?
C36 C27 C37 C20 -124.6(16) . . . . ?
C36 C27 C37 C31 54.2(17) . . . . ?
C36 C44 C46 C51 0.0 . . . . ?
C36 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 F52 179(2) . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C50 C51 C46 C44 0.0 . . . . ?
C46 C44 C36 C27 179.6(9) . . . . ?
C46 C44 C36 C49 0.0 . . . . ?
C47 C43 C20 C37 0.0 . . . . ?
C43 C47 C53 C31 0.0 . . . . ?
C43 C20 C37 C27 178.8(9) . . . . ?
C43 C20 C37 C31 0.0 . . . . ?
C20 C37 C31 C53 0.0 . . . . ?
C37 C27 C28 C32 55.8(13) . . . . ?
C37 C27 C28 C33 -124.9(12) . . . . ?
C37 C27 C36 C44 8.5(19) . . . . ?
C37 C27 C36 C49 -172.0(18) . . . . ?
C37 C31 C53 C47 0.0 . . . . ?
C53 C47 C43 C20 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==============================================================================
# start Validation Reply Form
_vrf_PLAT779_shelxl              
;
PROBLEM: Suspect or Irrelevant (Bond) Angle(s) in CIF ... 43.10 Deg.
RESPONSE: ...Because of highly disordered phenyl moiety around the 
three-fold axis, this alert is arising. 

;
# end Validation Reply Form
#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_2867_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2ck58d
_database_code_depnum_ccdc_archive 'CCDC 2191243'
loop_
_audit_author_name
_audit_author_address
'Hiroi Sei'
;Osaka University
Japan
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AdPS/TPMA-I
_chemical_formula_moiety         '4(C19 H15 I3 N), C34 H28 O12 S4'
_chemical_formula_sum            'C110 H88 I12 N4 O12 S4'
_chemical_formula_weight         3308.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   42.721(2)
_cell_length_b                   42.721(2)
_cell_length_c                   52.784(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     83430(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    22007
_cell_measurement_temperature    173
_cell_measurement_theta_max      61.8240
_cell_measurement_theta_min      3.2830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             28296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3184
_diffrn_reflns_av_unetI/netI     0.1736
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            171369
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.772
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.00   0.50    1.00    --    0.00 -57.00-150.00   52
  2  ω    -17.00  21.00   0.50    1.00    --    0.00  37.00 -60.00   76
  3  ω    -16.00  14.00   0.50    1.00    --    0.00  37.00-120.00   60
  4  ω    -79.00 -49.00   0.50    1.00    --    0.00 -57.00-150.00   60
  5  ω     23.00  83.00   0.50    1.00    --    0.00  37.00 -60.00  120
  6  ω     39.00  85.00   0.50    1.00    --    0.00  37.00-120.00   92
  7  ω     19.00  90.00   0.50   35.00    --   94.90 -61.00  60.00  142
  8  ω      5.00 110.00   0.50   35.00    --   94.90 -61.00 150.00  210
  9  ω    102.00 182.00   0.50   35.00    --   94.90  77.00  90.00  160
 10  ω     82.00 107.00   0.50   35.00    --   94.90 -82.00  60.00   50
 11  ω     19.00  70.00   0.50   35.00    --   94.90 -82.00  60.00  102
 12  ω     78.00 118.00   0.50   35.00    --   94.90 -15.00 120.00   80
 13  ω     15.00  42.00   0.50   35.00    --   94.90 -15.00 120.00   54
 14  ω     94.00 183.00   0.50   35.00    --   94.90  30.00-150.00  178
 15  ω     13.00 124.00   0.50   35.00    --   94.90 -82.00 150.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228185986
_diffrn_orient_matrix_UB_12      -0.0416363972
_diffrn_orient_matrix_UB_13      0.0004031986
_diffrn_orient_matrix_UB_21      -0.0245491327
_diffrn_orient_matrix_UB_22      0.0020561346
_diffrn_orient_matrix_UB_23      0.0206722327
_diffrn_orient_matrix_UB_31      -0.0248743674
_diffrn_orient_matrix_UB_32      0.0008388652
_diffrn_orient_matrix_UB_33      -0.0205915326
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.846
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                17532
_reflns_number_total             34200
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.152(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         34200
_refine_ls_number_restraints     1075
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1543
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3669
_refine_ls_wR_factor_ref         0.4080
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C53-C54
 1.53 with sigma of 0.02
 C57-C01H
 1.53 with sigma of 0.02
 C01N-C61
 1.53 with sigma of 0.02
 C55-C01N
 1.53 with sigma of 0.02
 C033-C93
 1.53 with sigma of 0.02
 I7-C77 = I002-C03T = C96-I15 = I005-C02X = I001-C02N = C80-I8 = I14-C88 =
 I003-C028 = C76-I16 = I9-C02P = I004-C02H = I006-C85
 2.1 with sigma of 0.02
 C02Z-C02Q
 1.5 with sigma of 0.02
 C029-C02F
 1.5 with sigma of 0.02
 S00E-C044
 2.7 with sigma of 0.04
 S00E-C035
 2.7 with sigma of 0.04
 C036-C02Q
 2.5 with sigma of 0.04
 C03H-C02Q
 2.5 with sigma of 0.04
 C03F-C93
 2.5 with sigma of 0.04
 C67-C93
 2.5 with sigma of 0.04
 I002-C045
 3 with sigma of 0.04
 I002-C79
 3 with sigma of 0.04
 I15-C98
 3 with sigma of 0.04
 I15-C95
 3 with sigma of 0.04
 C90-I7
 3 with sigma of 0.04
 C049-I7
 3 with sigma of 0.04
 C89-I16
 3 with sigma of 0.04
 C100-I16
 3 with sigma of 0.04
 C025-I003
 3 with sigma of 0.04
 C02S-I003
 3 with sigma of 0.04
 C01W-I14
 3 with sigma of 0.04
 I14-C92
 3 with sigma of 0.04
 C03P-I9
 3 with sigma of 0.04
 I9-C03Q
 3 with sigma of 0.04
 I006-C03E
 3 with sigma of 0.04
 I006-C86
 3 with sigma of 0.04
 C039-I004
 3 with sigma of 0.04
 C022-I004
 3 with sigma of 0.04
 C03N-I8
 3 with sigma of 0.04
 C03O-I8
 3 with sigma of 0.04
 C02V-C02D
 2.5 with sigma of 0.04
 C101-C02D
 2.5 with sigma of 0.04
 C02D-C03G
 2.5 with sigma of 0.04
 C02D-C91
 2.5 with sigma of 0.04
 C87-C02Q
 2.5 with sigma of 0.04
 C97-C02Q
 2.5 with sigma of 0.04
 C72-C02F
 2.5 with sigma of 0.04
 C040-C02F
 2.5 with sigma of 0.04
3. Restrained planarity
 C78, C045, I002, C03T, C79, C03W, C02A
 with sigma of 0.1
 C036, C03C, C03H, C90, C049, C77, I7
 with sigma of 0.1
 I16, C76, C100, C89, C101, C94, C02V
 with sigma of 0.1
 I15, C96, C95, C87, C02Z, C97, C98, C02Q
 with sigma of 0.1
 C61, C62, C63, C64, C65, C01Y, S00D
 with sigma of 0.1
 I8, C80, C03N, C03O, C040, C029, C72, C02F
 with sigma of 0.1
 I002, C03T, C79, C045, C78, C02A, C03W, C02Q
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C02W \\sim S00B \\sim O00O \\sim O00R \\sim O00Z \\sim C02M \\sim C01R \\sim
C59 \\sim C01H \\sim C57 \\sim C60 \\sim C56 \\sim C58 \\sim C02T \\sim C54
\\sim C01N \\sim C53 \\sim C55 \\sim C019 \\sim C024 \\sim C61 \\sim C50 \\sim
C52 \\sim C62 \\sim C65 \\sim C01T \\sim C023 \\sim C02L \\sim C63 \\sim C01Y
\\sim S00C \\sim C64 \\sim O00L \\sim O00P \\sim O00W \\sim S00D \\sim O00U
\\sim O00K \\sim O00V \\sim C033 \\sim S00E \\sim O00J \\sim O01A \\sim O01F
\\sim C66 \\sim C67 \\sim C035 \\sim C044 \\sim C03F: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
I7 \\sim I002 \\sim C03T \\sim C79 \\sim C045 \\sim C03W \\sim C78 \\sim C02A
\\sim C02Q \\sim N50 \\sim C02Z \\sim C03C \\sim C87 \\sim C97 \\sim C036 \\sim
C03H \\sim C95 \\sim C98 \\sim C049 \\sim C90 \\sim C96 \\sim C77 \\sim I15:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
I8 \\sim I001 \\sim C02N \\sim C81 \\sim C68 \\sim C69 \\sim C020 \\sim C01L
\\sim C02F \\sim N48 \\sim C029 \\sim C02J \\sim C72 \\sim C040 \\sim C031
\\sim C70 \\sim C03N \\sim C03O \\sim C041 \\sim C01V \\sim C80 \\sim C02X
\\sim I005: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
I16 \\sim I003 \\sim C028 \\sim C02S \\sim C025 \\sim C02E \\sim C026 \\sim
C027 \\sim C02D \\sim N01G \\sim C75 \\sim C94 \\sim C03G \\sim C91 \\sim C02V
\\sim C101 \\sim C92 \\sim C01W \\sim C100 \\sim C89 \\sim C88 \\sim C76 \\sim
I14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
I9 \\sim I004 \\sim C02H \\sim C039 \\sim C022 \\sim C01Z \\sim C73 \\sim C74
\\sim C02G \\sim N49 \\sim C01U \\sim C03K \\sim C02B \\sim C02K \\sim C82
\\sim C83 \\sim C03P \\sim C03Q \\sim C86 \\sim C03E \\sim C02P \\sim C85 \\sim
I006: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
5. Rigid body (RIGU) restrains
 C69, I001, C02N, C81, C68, C020, C01L, C02F, N48, C029, C02J, C72, C040, C031,
  C70, C03N, C03O, C041, C01V, C80, C02X, I8, I005
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C019(H01A,H01B), C024(H02A,
 H02B), C02W(H02C,H02D)
6.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C65(H65), C01Y(H01Y), C63(H63), C59(H59), C01R(H01R), C02T(H02T),
 C60(H60), C044(H044), C03F(H03F), C67(H67), C035(H035), C69(H69), C81(H81),
 C68(H68), C020(H020), C02S(H02S), C02E(H02E), C026(H026), C025(H025),
 C039(H039), C01Z(H01Z), C73(H73), C022(H022), C72(H72), C03N(H03N), C03O(H03O),
  C040(H040), C02L(H02L), C023(H023), C52(H52), C50(H50), C03G(H03G), C92(H92),
 C01W(H01W), C91(H91), C03P(H03P), C02B(H02F), C02K(H02K), C03Q(H03Q),
 C041(H041), C031(H031), C70(H70), C01V(H01V), C87(H87), C95(H95), C98(H98),
 C97(H97), C036(H036), C049(H049), C90(H90), C03H(H03H), C79(H79), C03W(H03W),
 C78(H78), C045(H045), C86(H86), C82(H82), C83(H83), C03E(H03E), C100(H100),
 C02V(H02V), C101(H101), C89(H89)
6.c Fitted hexagon refined as free rotating group:
 C62(C61,C65,C01Y,C64,C63), C01H(C59,C01R,C02M,C02T,C60), C66(C044,C03F,C033,
 C67,C035), C01L(C69,C81,C02N,C68,C020), C028(C02S,C02E,C027,C026,C025),
 C02H(C039,C01Z,C74,C73,C022), C72(C03N,C80,C03O,C040,C029), C02L(C01T,C023,C52,
 C53,C50), C75(C03G,C92,C88,C01W,C91), C02P(C03P,C02B,C01U,C02K,C03Q),
 C02X(C041,C031,C02J,C70,C01V), C02Z(C87,C95,C96,C98,C97), C036(C049,C77,C90,
 C03H,C03C), C79(C03W,C02A,C78,C045,C03T), C85(C86,C82,C03K,C83,C03E),
 C100(C02V,C94,C101,C89,C76)
6.d Idealised Me refined as rotating group:
 N49(H49A,H49B,H49C), N50(H50A,H50B,H50C), N48(H48A,H48B,H48C), N01G(H01C,H01D,
 H01E)
;
_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
I001 I 0.13784(5) 0.38162(7) 0.48477(5) 0.1109(7) Uani 1 1 d D . . . .
I002 I 0.88442(7) 0.62195(7) 0.37961(7) 0.1394(10) Uani 1 1 d D . . . .
I003 I 0.52710(6) 0.56119(8) 0.65446(6) 0.1393(11) Uani 1 1 d D . . . .
I004 I 0.56640(6) 0.52239(8) 0.57879(8) 0.1493(12) Uani 1 1 d D . . . .
I005 I 0.38789(8) 0.41818(11) 0.41322(6) 0.1481(11) Uani 1 1 d D . . . .
I006 I 0.39366(10) 0.32210(13) 0.44548(6) 0.1684(16) Uani 1 1 d D . . . .
I7 I 0.79373(12) 0.71943(13) 0.54490(7) 0.1741(14) Uani 1 1 d D . . . .
I9 I 0.3781(2) 0.25732(12) 0.63239(8) 0.229(3) Uani 1 1 d D . . . .
I8 I 0.36602(12) 0.63898(11) 0.4834(2) 0.334(6) Uani 1 1 d D . . . .
I14 I 0.36125(15) 0.63679(13) 0.5615(3) 0.486(11) Uani 1 1 d D . . . .
S00B S 0.63180(15) 0.60485(17) 0.69410(11) 0.0746(14) Uani 1 1 d . U . . .
S00C S 0.40422(15) 0.49199(16) 0.55099(18) 0.0882(19) Uani 1 1 d . U . . .
S00D S 0.71806(16) 0.7224(2) 0.45872(13) 0.0853(17) Uani 1 1 d . U . . .
S00E S 0.55256(19) 0.81650(17) 0.57699(16) 0.0871(18) Uani 1 1 d D U . . .
I16 I 0.2727(3) 0.4813(4) 0.7349(2) 0.407(9) Uani 1 1 d D . . . .
O00J O 0.5432(8) 0.8173(6) 0.6015(8) 0.151(12) Uani 1 1 d . U . . .
O00K O 0.7060(5) 0.7428(6) 0.4453(4) 0.099(6) Uani 1 1 d . U . . .
O00L O 0.3923(4) 0.4782(4) 0.5733(6) 0.106(7) Uani 1 1 d . U . . .
I15 I 0.6242(3) 0.50022(18) 0.4281(4) 0.494(13) Uani 1 1 d D . . . .
C57 C 0.6066(5) 0.6563(5) 0.5946(4) 0.062(5) Uani 1 1 d D U . . .
O00O O 0.6467(5) 0.6341(5) 0.7129(3) 0.080(4) Uani 1 1 d . U . . .
O00P O 0.4080(4) 0.4657(5) 0.5342(4) 0.090(5) Uani 1 1 d . U . . .
O00R O 0.6545(5) 0.5885(5) 0.6904(3) 0.085(4) Uani 1 1 d . U . . .
N49 N 0.3821(5) 0.3989(5) 0.5605(4) 0.067(4) Uani 1 1 d . U . . .
H49A H 0.365456 0.388921 0.548334 0.080 Uiso 1 1 calc R U . . .
H49B H 0.392966 0.422865 0.559258 0.080 Uiso 1 1 calc R U . . .
H49C H 0.371499 0.391957 0.575541 0.080 Uiso 1 1 calc R U . . .
O00U O 0.7526(5) 0.7424(7) 0.4703(4) 0.107(6) Uani 1 1 d . U . . .
O00V O 0.7143(5) 0.6919(8) 0.4444(4) 0.115(7) Uani 1 1 d . U . . .
O00W O 0.3855(5) 0.5094(4) 0.5363(5) 0.116(8) Uani 1 1 d . U . . .
C62 C 0.6279(2) 0.6775(4) 0.5013(2) 0.069(5) Uani 1 1 d G U . . .
H62 H 0.603564 0.669752 0.498898 0.083 Uiso 1 1 calc R U . . .
C61 C 0.6406(3) 0.6759(3) 0.52519(19) 0.063(5) Uani 1 1 d DG U . . .
C65 C 0.6771(3) 0.6874(3) 0.52873(17) 0.059(4) Uani 1 1 d G U . . .
H65 H 0.685563 0.686333 0.544740 0.070 Uiso 1 1 calc R U . . .
C01Y C 0.7008(2) 0.7005(3) 0.5083(2) 0.061(5) Uani 1 1 d G U . . .
H01Y H 0.725137 0.708196 0.510687 0.074 Uiso 1 1 calc R U . . .
C64 C 0.6881(3) 0.7021(3) 0.48439(18) 0.074(6) Uani 1 1 d G U . . .
C63 C 0.6516(3) 0.6906(4) 0.48086(18) 0.059(4) Uani 1 1 d G U . . .
H63 H 0.643139 0.691615 0.464844 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5793(5) 0.6319(5) 0.5437(4) 0.067(5) Uani 1 1 d D U . . .
H55A H 0.583868 0.612058 0.541351 0.081 Uiso 1 1 calc R U . . .
H55B H 0.568434 0.634454 0.528263 0.081 Uiso 1 1 calc R U . . .
O00Z O 0.5923(4) 0.5783(5) 0.7004(3) 0.087(5) Uani 1 1 d . U . . .
C56 C 0.5680(5) 0.6208(6) 0.5886(5) 0.070(5) Uani 1 1 d . U . . .
H56A H 0.571363 0.600024 0.587587 0.085 Uiso 1 1 calc R U . . .
H56B H 0.551735 0.616809 0.602632 0.085 Uiso 1 1 calc R U . . .
N50 N 0.7593(6) 0.6802(6) 0.4173(3) 0.078(5) Uani 1 1 d . U . . .
H50A H 0.749791 0.670422 0.402378 0.094 Uiso 1 1 calc R U . . .
H50B H 0.779513 0.701168 0.414981 0.094 Uiso 1 1 calc R U . . .
H50C H 0.743538 0.683859 0.426026 0.094 Uiso 1 1 calc R U . . .
N48 N 0.3187(5) 0.4639(5) 0.5185(4) 0.074(4) Uani 1 1 d . U . . .
H48A H 0.321877 0.444860 0.517981 0.089 Uiso 1 1 calc R U . . .
H48B H 0.300305 0.459226 0.528708 0.089 Uiso 1 1 calc R U . . .
H48C H 0.338719 0.483008 0.524297 0.089 Uiso 1 1 calc R U . . .
C58 C 0.5975(5) 0.6882(5) 0.5973(4) 0.062(5) Uani 1 1 d . U . . .
H58A H 0.580119 0.682729 0.610781 0.074 Uiso 1 1 calc R U . . .
H58B H 0.619310 0.710657 0.601426 0.074 Uiso 1 1 calc R U . . .
C54 C 0.5517(4) 0.6227(5) 0.5666(4) 0.065(5) Uani 1 1 d D U . . .
C019 C 0.5468(6) 0.6573(6) 0.5665(5) 0.070(5) Uani 1 1 d . U . . .
H01A H 0.538508 0.659720 0.549872 0.084 Uiso 1 1 calc R U . . .
H01B H 0.528514 0.653865 0.578740 0.084 Uiso 1 1 calc R U . . .
O01A O 0.5236(4) 0.8084(4) 0.5589(4) 0.094(6) Uani 1 1 d . U . . .
O01F O 0.5846(6) 0.8479(5) 0.5683(4) 0.098(5) Uani 1 1 d . U . . .
N01G N 0.3436(4) 0.4756(5) 0.6162(4) 0.073(5) Uani 1 1 d . U . . .
H01C H 0.356792 0.476728 0.602795 0.087 Uiso 1 1 calc R U . . .
H01D H 0.321982 0.471315 0.611077 0.087 Uiso 1 1 calc R U . . .
H01E H 0.341016 0.457868 0.626396 0.087 Uiso 1 1 calc R U . . .
C01H C 0.6201(4) 0.6492(4) 0.61930(18) 0.070(5) Uani 1 1 d DG U . . .
C59 C 0.6263(5) 0.6203(4) 0.6197(2) 0.073(5) Uani 1 1 d G U . . .
H59 H 0.626470 0.609079 0.604607 0.087 Uiso 1 1 calc R U . . .
C01R C 0.6322(5) 0.6080(3) 0.6426(3) 0.080(6) Uani 1 1 d G U . . .
H01R H 0.636358 0.588607 0.642825 0.096 Uiso 1 1 calc R U . . .
C02M C 0.6319(5) 0.6247(4) 0.6651(2) 0.092(8) Uani 1 1 d G U . . .
C02T C 0.6257(5) 0.6537(4) 0.66472(18) 0.096(8) Uani 1 1 d G U . . .
H02T H 0.625490 0.664859 0.679792 0.115 Uiso 1 1 calc R U . . .
C60 C 0.6198(4) 0.6659(4) 0.6418(2) 0.065(5) Uani 1 1 d G U . . .
H60 H 0.615602 0.685331 0.641574 0.079 Uiso 1 1 calc R U . . .
C66 C 0.5593(6) 0.7795(4) 0.5745(3) 0.087(7) Uani 1 1 d G U . . .
C044 C 0.5523(6) 0.7588(5) 0.5527(3) 0.127(11) Uani 1 1 d DG U . . .
H044 H 0.542774 0.763876 0.538429 0.153 Uiso 1 1 calc R U . . .
C03F C 0.5596(5) 0.7306(5) 0.5521(3) 0.110(9) Uani 1 1 d DG U . . .
H03F H 0.554970 0.716718 0.537517 0.132 Uiso 1 1 calc R U . . .
C033 C 0.5739(4) 0.7230(4) 0.5734(3) 0.059(4) Uani 1 1 d DG U . . .
C67 C 0.5809(5) 0.7437(4) 0.5952(3) 0.104(8) Uani 1 1 d DG U . . .
H67 H 0.590477 0.738690 0.609381 0.125 Uiso 1 1 calc R U . . .
C035 C 0.5736(5) 0.7720(4) 0.5957(3) 0.102(8) Uani 1 1 d DG U . . .
H035 H 0.578281 0.785849 0.610294 0.122 Uiso 1 1 calc R U . . .
C01L C 0.2687(2) 0.4499(4) 0.4919(4) 0.098(8) Uani 1 1 d G U . . .
C69 C 0.2511(3) 0.4635(5) 0.4774(4) 0.114(10) Uani 1 1 d G U . . .
H69 H 0.264233 0.486127 0.469856 0.137 Uiso 1 1 calc R U . . .
C81 C 0.2138(4) 0.4434(5) 0.4743(4) 0.103(8) Uani 1 1 d G U . . .
H81 H 0.202043 0.452569 0.464589 0.123 Uiso 1 1 calc R U . . .
C02N C 0.1942(2) 0.4097(5) 0.4856(3) 0.080(5) Uani 1 1 d DG U . . .
C68 C 0.2118(3) 0.3960(4) 0.5001(3) 0.084(6) Uani 1 1 d G U . . .
H68 H 0.198698 0.373444 0.507720 0.101 Uiso 1 1 calc R U . . .
C020 C 0.2491(3) 0.4161(4) 0.5033(4) 0.087(7) Uani 1 1 d G U . . .
H020 H 0.260887 0.407001 0.512987 0.105 Uiso 1 1 calc R U . . .
C01N C 0.6150(4) 0.6665(5) 0.5482(3) 0.053(4) Uani 1 1 d D U . . .
C024 C 0.6065(5) 0.6985(6) 0.5504(4) 0.066(5) Uani 1 1 d . U . . .
H02A H 0.628812 0.721307 0.552428 0.079 Uiso 1 1 calc R U . . .
H02B H 0.594646 0.699810 0.535102 0.079 Uiso 1 1 calc R U . . .
C028 C 0.4738(3) 0.5456(5) 0.6462(4) 0.107(9) Uani 1 1 d DG U . . .
C02S C 0.4620(4) 0.5706(4) 0.6466(5) 0.140(12) Uani 1 1 d DG U . . .
H02S H 0.478180 0.594686 0.650270 0.168 Uiso 1 1 calc R U . . .
C02E C 0.4260(4) 0.5595(5) 0.6417(5) 0.122(11) Uani 1 1 d G U . . .
H02E H 0.418069 0.576206 0.641972 0.146 Uiso 1 1 calc R U . . .
C027 C 0.4017(3) 0.5234(5) 0.6362(5) 0.123(10) Uani 1 1 d G U . . .
C026 C 0.4135(3) 0.4984(4) 0.6358(4) 0.094(8) Uani 1 1 d G U . . .
H026 H 0.397333 0.474311 0.632136 0.112 Uiso 1 1 calc R U . . .
C025 C 0.4496(4) 0.5095(4) 0.6407(4) 0.101(9) Uani 1 1 d DG U . . .
H025 H 0.457443 0.492791 0.640433 0.121 Uiso 1 1 calc R U . . .
C02D C 0.3638(9) 0.5137(9) 0.6313(6) 0.151(12) Uani 1 1 d D U . . .
C02F C 0.3111(5) 0.4714(5) 0.4936(5) 0.090(5) Uani 1 1 d D U . . .
C02G C 0.4097(8) 0.3870(7) 0.5575(5) 0.084(6) Uani 1 1 d . U . . .
C02H C 0.5154(3) 0.4795(4) 0.5706(4) 0.115(10) Uani 1 1 d DG U . . .
C039 C 0.5101(3) 0.4562(5) 0.5506(4) 0.097(8) Uani 1 1 d DG U . . .
H039 H 0.529398 0.460005 0.540413 0.116 Uiso 1 1 calc R U . . .
C01Z C 0.4758(4) 0.4271(5) 0.5459(4) 0.127(13) Uani 1 1 d G U . . .
H01Z H 0.472156 0.411483 0.532504 0.152 Uiso 1 1 calc R U . . .
C74 C 0.4468(3) 0.4213(4) 0.5612(3) 0.084(6) Uani 1 1 d G U . . .
C73 C 0.4522(3) 0.4447(4) 0.5812(3) 0.086(7) Uani 1 1 d G U . . .
H73 H 0.432890 0.440837 0.591376 0.104 Uiso 1 1 calc R U . . .
C022 C 0.4865(4) 0.4738(4) 0.5859(3) 0.089(7) Uani 1 1 d DG U . . .
H022 H 0.490132 0.489360 0.599286 0.106 Uiso 1 1 calc R U . . .
C72 C 0.3499(7) 0.5313(5) 0.4734(5) 0.153(12) Uani 1 1 d DG U . . .
H72 H 0.358756 0.520228 0.462663 0.184 Uiso 1 1 calc R U . . .
C03N C 0.3618(6) 0.5679(5) 0.4709(5) 0.151(12) Uani 1 1 d DG U . . .
H03N H 0.378584 0.581395 0.458431 0.181 Uiso 1 1 calc R U . . .
C80 C 0.3486(5) 0.5844(3) 0.4869(4) 0.157(12) Uani 1 1 d DG U . . .
C03O C 0.3235(6) 0.5642(5) 0.5055(5) 0.129(9) Uani 1 1 d DG U . . .
H03O H 0.314607 0.575262 0.516281 0.154 Uiso 1 1 calc R U . . .
C040 C 0.3116(6) 0.5276(5) 0.5081(5) 0.142(10) Uani 1 1 d DG U . . .
H040 H 0.294778 0.514095 0.520514 0.170 Uiso 1 1 calc R U . . .
C029 C 0.3248(6) 0.5111(4) 0.4920(5) 0.121(8) Uani 1 1 d DG U . . .
C02L C 0.4760(3) 0.5347(4) 0.5375(3) 0.082(6) Uani 1 1 d G U . . .
H02L H 0.472012 0.519213 0.523951 0.098 Uiso 1 1 calc R U . . .
C01T C 0.4485(3) 0.5268(3) 0.5548(3) 0.065(5) Uani 1 1 d G U . . .
C023 C 0.4545(3) 0.5499(4) 0.5750(3) 0.075(6) Uani 1 1 d G U . . .
H023 H 0.436126 0.544621 0.586655 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4879(3) 0.5811(3) 0.5779(2) 0.071(5) Uani 1 1 d G U . . .
H52 H 0.491905 0.596612 0.591423 0.085 Uiso 1 1 calc R U . . .
C53 C 0.5154(3) 0.5891(3) 0.5605(3) 0.066(5) Uani 1 1 d DG U . . .
C50 C 0.5094(3) 0.5659(4) 0.5403(3) 0.083(6) Uani 1 1 d G U . . .
H50 H 0.527792 0.571206 0.528719 0.100 Uiso 1 1 calc R U . . .
C75 C 0.3598(7) 0.5421(5) 0.6151(5) 0.150(12) Uani 1 1 d G U . . .
C03G C 0.3585(9) 0.5710(7) 0.6261(5) 0.192(16) Uani 1 1 d DG U . . .
H03G H 0.356778 0.572135 0.643625 0.230 Uiso 1 1 calc R U . . .
C92 C 0.3597(10) 0.5982(6) 0.6110(6) 0.184(17) Uani 1 1 d DG U . . .
H92 H 0.358849 0.617546 0.618332 0.221 Uiso 1 1 calc R U . . .
C88 C 0.3623(9) 0.5966(6) 0.5848(6) 0.173(16) Uani 1 1 d DG U . . .
C01W C 0.3636(8) 0.5677(7) 0.5738(5) 0.168(15) Uani 1 1 d DG U . . .
H01W H 0.365330 0.566573 0.556286 0.202 Uiso 1 1 calc R U . . .
C91 C 0.3624(7) 0.5405(5) 0.5889(5) 0.161(14) Uani 1 1 d DG U . . .
H91 H 0.363259 0.521161 0.581580 0.193 Uiso 1 1 calc R U . . .
C02P C 0.3870(6) 0.3005(4) 0.6092(3) 0.124(11) Uani 1 1 d DG U . . .
C03P C 0.3601(5) 0.2998(4) 0.5940(4) 0.104(8) Uani 1 1 d DG U . . .
H03P H 0.336699 0.280150 0.594753 0.125 Uiso 1 1 calc R U . . .
C02B C 0.3681(5) 0.3285(5) 0.5778(3) 0.108(9) Uani 1 1 d G U . . .
H02F H 0.350016 0.328041 0.567716 0.129 Uiso 1 1 calc R U . . .
C01U C 0.4030(5) 0.3579(4) 0.5768(3) 0.101(8) Uani 1 1 d G U . . .
C02K C 0.4299(5) 0.3585(4) 0.5919(4) 0.100(8) Uani 1 1 d G U . . .
H02K H 0.453317 0.378172 0.591194 0.120 Uiso 1 1 calc R U . . .
C03Q C 0.4220(6) 0.3298(5) 0.6081(4) 0.122(10) Uani 1 1 d DG U . . .
H03Q H 0.440001 0.330281 0.618231 0.147 Uiso 1 1 calc R U . . .
C02Q C 0.7678(6) 0.6546(6) 0.4321(5) 0.114(9) Uani 1 1 d D U . . .
C02W C 0.6307(5) 0.6624(6) 0.5728(5) 0.072(5) Uani 1 1 d . U . . .
H02C H 0.634942 0.642215 0.571340 0.087 Uiso 1 1 calc R U . . .
H02D H 0.653743 0.684050 0.575782 0.087 Uiso 1 1 calc R U . . .
C02X C 0.3634(5) 0.4370(5) 0.4395(3) 0.104(7) Uani 1 1 d DG U . . .
C041 C 0.3319(5) 0.4370(5) 0.4329(3) 0.116(7) Uani 1 1 d G U . . .
H041 H 0.321920 0.429222 0.416854 0.139 Uiso 1 1 calc R U . . .
C031 C 0.3153(4) 0.4485(6) 0.4502(3) 0.114(8) Uani 1 1 d G U . . .
H031 H 0.294213 0.448436 0.445809 0.136 Uiso 1 1 calc R U . . .
C02J C 0.3302(4) 0.4601(5) 0.4742(3) 0.092(5) Uani 1 1 d G U . . .
C70 C 0.3618(4) 0.4601(5) 0.4807(2) 0.091(6) Uani 1 1 d G U . . .
H70 H 0.371768 0.467858 0.496751 0.109 Uiso 1 1 calc R U . . .
C01V C 0.3784(4) 0.4486(5) 0.4634(3) 0.091(6) Uani 1 1 d G U . . .
H01V H 0.399476 0.448646 0.467796 0.110 Uiso 1 1 calc R U . . .
C02Z C 0.7334(6) 0.6181(5) 0.4297(6) 0.155(13) Uani 1 1 d DG U . . .
C87 C 0.7009(7) 0.6151(6) 0.4221(8) 0.21(2) Uani 1 1 d DG U . . .
H87 H 0.700045 0.635617 0.417295 0.248 Uiso 1 1 calc R U . . .
C95 C 0.6696(6) 0.5815(8) 0.4217(7) 0.23(2) Uani 1 1 d DG U . . .
H95 H 0.647843 0.579441 0.416587 0.274 Uiso 1 1 calc R U . . .
C96 C 0.6709(7) 0.5508(5) 0.4289(4) 0.24(3) Uani 1 1 d DG U . . .
C98 C 0.7034(8) 0.5538(5) 0.4365(7) 0.20(2) Uani 1 1 d DG U . . .
H98 H 0.704257 0.533320 0.441345 0.235 Uiso 1 1 calc R U . . .
C97 C 0.7347(7) 0.5875(7) 0.4369(7) 0.180(17) Uani 1 1 d DG U . . .
H97 H 0.756460 0.589496 0.442052 0.216 Uiso 1 1 calc R U . . .
C036 C 0.8024(6) 0.7035(6) 0.4639(4) 0.150(14) Uani 1 1 d DG U . . .
H036 H 0.817244 0.717007 0.450510 0.180 Uiso 1 1 calc R U . . .
C049 C 0.8080(7) 0.7186(6) 0.4879(4) 0.153(15) Uani 1 1 d DG U . . .
H049 H 0.826458 0.742157 0.490681 0.184 Uiso 1 1 calc R U . . .
C77 C 0.7858(7) 0.6984(7) 0.5079(3) 0.179(18) Uani 1 1 d DG U . . .
C90 C 0.7582(6) 0.6631(7) 0.5038(3) 0.140(13) Uani 1 1 d DG U . . .
H90 H 0.743392 0.649596 0.517136 0.168 Uiso 1 1 calc R U . . .
C03H C 0.7527(5) 0.6480(5) 0.4797(4) 0.114(9) Uani 1 1 d DG U . . .
H03H H 0.734178 0.624445 0.476965 0.136 Uiso 1 1 calc R U . . .
C03C C 0.7748(6) 0.6682(6) 0.4598(3) 0.129(10) Uani 1 1 d G U . . .
C79 C 0.8443(7) 0.6324(8) 0.4243(4) 0.144(13) Uani 1 1 d DG U . . .
H79 H 0.858450 0.626064 0.433956 0.173 Uiso 1 1 calc R U . . .
C03W C 0.8202(8) 0.6406(9) 0.4360(3) 0.166(15) Uani 1 1 d G U . . .
H03W H 0.818109 0.639677 0.453569 0.200 Uiso 1 1 calc R U . . .
C02A C 0.7990(6) 0.6501(7) 0.4215(5) 0.127(10) Uani 1 1 d G U . . .
C78 C 0.8021(7) 0.6515(8) 0.3953(4) 0.146(12) Uani 1 1 d G U . . .
H78 H 0.787951 0.657856 0.385568 0.176 Uiso 1 1 calc R U . . .
C045 C 0.8263(6) 0.6433(7) 0.3835(3) 0.122(10) Uani 1 1 d DG U . . .
H045 H 0.828292 0.644244 0.365955 0.147 Uiso 1 1 calc R U . . .
C03T C 0.8474(3) 0.6338(3) 0.3980(4) 0.121(10) Uani 1 1 d DG U . . .
C85 C 0.4011(6) 0.3463(6) 0.4808(3) 0.116(10) Uani 1 1 d DG U . . .
C86 C 0.4128(6) 0.3329(5) 0.5004(4) 0.116(10) Uani 1 1 d DG U . . .
H86 H 0.418911 0.315259 0.497201 0.140 Uiso 1 1 calc R U . . .
C82 C 0.4153(7) 0.3460(5) 0.5249(3) 0.109(9) Uani 1 1 d G U . . .
H82 H 0.423086 0.337071 0.538047 0.131 Uiso 1 1 calc R U . . .
C03K C 0.4061(6) 0.3724(5) 0.5297(2) 0.105(8) Uani 1 1 d G U . . .
C83 C 0.3945(5) 0.3858(5) 0.5101(3) 0.074(6) Uani 1 1 d G U . . .
H83 H 0.388377 0.403438 0.513308 0.088 Uiso 1 1 calc R U . . .
C03E C 0.3920(6) 0.3727(6) 0.4856(3) 0.117(10) Uani 1 1 d DG U . . .
H03E H 0.384201 0.381627 0.472462 0.141 Uiso 1 1 calc R U . . .
C93 C 0.5824(6) 0.6922(5) 0.5728(5) 0.071(6) Uani 1 1 d D . . . .
C100 C 0.3367(8) 0.4982(9) 0.7019(4) 0.174(18) Uani 1 1 d DG U . . .
H100 H 0.346474 0.497304 0.717455 0.209 Uiso 1 1 calc R U . . .
C02V C 0.3570(6) 0.5054(10) 0.6799(5) 0.177(17) Uani 1 1 d DG U . . .
H02V H 0.380445 0.509263 0.680735 0.213 Uiso 1 1 calc R U . . .
C94 C 0.3424(5) 0.5067(7) 0.6567(4) 0.147(13) Uani 1 1 d G U . . .
C101 C 0.3073(6) 0.5009(8) 0.6555(4) 0.172(16) Uani 1 1 d DG U . . .
H101 H 0.297524 0.501814 0.639996 0.207 Uiso 1 1 calc R U . . .
C89 C 0.2870(5) 0.4937(8) 0.6775(5) 0.184(19) Uani 1 1 d DG U . . .
H89 H 0.263553 0.489855 0.676715 0.221 Uiso 1 1 calc R U . . .
C76 C 0.3016(7) 0.4924(5) 0.7007(4) 0.21(2) Uani 1 1 d DG 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
I001 C02N 2.086(9) . ?
I002 C03T 2.123(13) . ?
I003 C028 2.075(9) . ?
I004 C02H 2.072(10) . ?
I005 C02X 2.121(14) . ?
I006 C85 2.076(11) . ?
I7 C77 2.106(15) . ?
I9 C02P 2.084(12) . ?
I8 C80 2.071(13) . ?
I14 C88 2.132(16) . ?
S00B O00O 1.469(18) . ?
S00B O00R 1.463(19) . ?
S00B O00Z 1.526(15) . ?
S00B C02M 1.749(11) . ?
S00C O00L 1.30(3) . ?
S00C O00P 1.50(2) . ?
S00C O00W 1.546(17) . ?
S00C C01T 1.738(10) . ?
S00D O00K 1.40(2) . ?
S00D O00U 1.42(2) . ?
S00D O00V 1.45(3) . ?
S00D C64 1.767(10) . ?
S00E O00J 1.36(4) . ?
S00E O01A 1.46(2) . ?
S00E O01F 1.43(2) . ?
S00E C66 1.746(11) . ?
I16 C76 2.102(16) . ?
I15 C96 2.084(16) . ?
C57 C56 1.62(3) . ?
C57 C58 1.60(3) . ?
C57 C01H 1.516(19) . ?
C57 C02W 1.48(3) . ?
N49 H49A 0.8900 . ?
N49 H49B 0.8900 . ?
N49 H49C 0.8900 . ?
N49 C02G 1.51(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
C62 C63 1.3900 . ?
C61 C65 1.3900 . ?
C61 C01N 1.547(15) . ?
C65 H65 0.9300 . ?
C65 C01Y 1.3900 . ?
C01Y H01Y 0.9300 . ?
C01Y C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.59(3) . ?
C55 C01N 1.52(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C54 1.38(3) . ?
N50 H50A 0.8900 . ?
N50 H50B 0.8900 . ?
N50 H50C 0.8900 . ?
N50 C02Q 1.53(3) . ?
N48 H48A 0.8900 . ?
N48 H48B 0.8900 . ?
N48 H48C 0.8900 . ?
N48 C02F 1.43(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C93 1.49(3) . ?
C54 C019 1.59(3) . ?
C54 C53 1.529(18) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C019 C93 1.54(3) . ?
N01G H01C 0.8900 . ?
N01G H01D 0.8900 . ?
N01G H01E 0.8900 . ?
N01G C02D 1.62(4) . ?
C01H C59 1.3900 . ?
C01H C60 1.3900 . ?
C59 H59 0.9300 . ?
C59 C01R 1.3900 . ?
C01R H01R 0.9300 . ?
C01R C02M 1.3900 . ?
C02M C02T 1.3900 . ?
C02T H02T 0.9300 . ?
C02T C60 1.3900 . ?
C60 H60 0.9300 . ?
C66 C044 1.3900 . ?
C66 C035 1.3900 . ?
C044 H044 0.9300 . ?
C044 C03F 1.3900 . ?
C03F H03F 0.9300 . ?
C03F C033 1.3900 . ?
C033 C67 1.3900 . ?
C033 C93 1.530(15) . ?
C67 H67 0.9300 . ?
C67 C035 1.3900 . ?
C035 H035 0.9300 . ?
C01L C69 1.3900 . ?
C01L C020 1.3900 . ?
C01L C02F 1.57(2) . ?
C69 H69 0.9300 . ?
C69 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C02N 1.3900 . ?
C02N C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C020 1.3900 . ?
C020 H020 0.9300 . ?
C01N C024 1.59(3) . ?
C01N C02W 1.51(3) . ?
C024 H02A 0.9700 . ?
C024 H02B 0.9700 . ?
C024 C93 1.50(3) . ?
C028 C02S 1.3900 . ?
C028 C025 1.3900 . ?
C02S H02S 0.9300 . ?
C02S C02E 1.3900 . ?
C02E H02E 0.9300 . ?
C02E C027 1.3900 . ?
C027 C026 1.3900 . ?
C027 C02D 1.48(4) . ?
C026 H026 0.9300 . ?
C026 C025 1.3900 . ?
C025 H025 0.9300 . ?
C02D C75 1.57(4) . ?
C02D C94 1.57(3) . ?
C02F C029 1.494(19) . ?
C02F C02J 1.54(3) . ?
C02G C74 1.54(3) . ?
C02G C01U 1.52(3) . ?
C02G C03K 1.57(3) . ?
C02H C039 1.3900 . ?
C02H C022 1.3900 . ?
C039 H039 0.9300 . ?
C039 C01Z 1.3900 . ?
C01Z H01Z 0.9300 . ?
C01Z C74 1.3900 . ?
C74 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C022 1.3900 . ?
C022 H022 0.9300 . ?
C72 H72 0.9300 . ?
C72 C03N 1.3900 . ?
C72 C029 1.3900 . ?
C03N H03N 0.9300 . ?
C03N C80 1.3900 . ?
C80 C03O 1.3900 . ?
C03O H03O 0.9300 . ?
C03O C040 1.3900 . ?
C040 H040 0.9300 . ?
C040 C029 1.3900 . ?
C02L H02L 0.9300 . ?
C02L C01T 1.3900 . ?
C02L C50 1.3900 . ?
C01T C023 1.3900 . ?
C023 H023 0.9300 . ?
C023 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 C50 1.3900 . ?
C50 H50 0.9300 . ?
C75 C03G 1.3900 . ?
C75 C91 1.3900 . ?
C03G H03G 0.9300 . ?
C03G C92 1.3900 . ?
C92 H92 0.9300 . ?
C92 C88 1.3900 . ?
C88 C01W 1.3900 . ?
C01W H01W 0.9300 . ?
C01W C91 1.3900 . ?
C91 H91 0.9300 . ?
C02P C03P 1.3900 . ?
C02P C03Q 1.3900 . ?
C03P H03P 0.9300 . ?
C03P C02B 1.3900 . ?
C02B H02F 0.9300 . ?
C02B C01U 1.3900 . ?
C01U C02K 1.3900 . ?
C02K H02K 0.9300 . ?
C02K C03Q 1.3900 . ?
C03Q H03Q 0.9300 . ?
C02Q C02Z 1.52(2) . ?
C02Q C03C 1.54(3) . ?
C02Q C02A 1.55(3) . ?
C02W H02C 0.9700 . ?
C02W H02D 0.9700 . ?
C02X C041 1.3900 . ?
C02X C01V 1.3900 . ?
C041 H041 0.9300 . ?
C041 C031 1.3900 . ?
C031 H031 0.9300 . ?
C031 C02J 1.3900 . ?
C02J C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C01V 1.3900 . ?
C01V H01V 0.9300 . ?
C02Z C87 1.3900 . ?
C02Z C97 1.3900 . ?
C87 H87 0.9300 . ?
C87 C95 1.3900 . ?
C95 H95 0.9300 . ?
C95 C96 1.3900 . ?
C96 C98 1.3900 . ?
C98 H98 0.9300 . ?
C98 C97 1.3900 . ?
C97 H97 0.9300 . ?
C036 H036 0.9300 . ?
C036 C049 1.3900 . ?
C036 C03C 1.3900 . ?
C049 H049 0.9300 . ?
C049 C77 1.3900 . ?
C77 C90 1.3900 . ?
C90 H90 0.9300 . ?
C90 C03H 1.3900 . ?
C03H H03H 0.9300 . ?
C03H C03C 1.3900 . ?
C79 H79 0.9300 . ?
C79 C03W 1.3900 . ?
C79 C03T 1.3900 . ?
C03W H03W 0.9300 . ?
C03W C02A 1.3900 . ?
C02A C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C045 1.3900 . ?
C045 H045 0.9300 . ?
C045 C03T 1.3900 . ?
C85 C86 1.3900 . ?
C85 C03E 1.3900 . ?
C86 H86 0.9300 . ?
C86 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C03K 1.3900 . ?
C03K C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C03E 1.3900 . ?
C03E H03E 0.9300 . ?
C100 H100 0.9300 . ?
C100 C02V 1.3900 . ?
C100 C76 1.3900 . ?
C02V H02V 0.9300 . ?
C02V C94 1.3900 . ?
C94 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C89 1.3900 . ?
C89 H89 0.9300 . ?
C89 C76 1.3900 . ?

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
O00O S00B O00Z 109.5(11) . . ?
O00O S00B C02M 106.5(9) . . ?
O00R S00B O00O 112.8(10) . . ?
O00R S00B O00Z 115.2(12) . . ?
O00R S00B C02M 105.8(10) . . ?
O00Z S00B C02M 106.5(9) . . ?
O00L S00C O00P 111.1(12) . . ?
O00L S00C O00W 119.4(14) . . ?
O00L S00C C01T 107.1(10) . . ?
O00P S00C O00W 109.8(13) . . ?
O00P S00C C01T 103.3(9) . . ?
O00W S00C C01T 104.6(8) . . ?
O00K S00D O00U 115.9(15) . . ?
O00K S00D O00V 112.8(13) . . ?
O00K S00D C64 107.0(8) . . ?
O00U S00D O00V 112.4(12) . . ?
O00U S00D C64 104.3(11) . . ?
O00V S00D C64 103.2(11) . . ?
O00J S00E O01A 113.7(16) . . ?
O00J S00E O01F 116.0(14) . . ?
O00J S00E C66 106.3(12) . . ?
O01A S00E C66 103.8(9) . . ?
O01F S00E O01A 108.1(12) . . ?
O01F S00E C66 108.0(11) . . ?
C58 C57 C56 104.4(14) . . ?
C01H C57 C56 107.1(16) . . ?
C01H C57 C58 111.8(14) . . ?
C02W C57 C56 107.9(15) . . ?
C02W C57 C58 111.2(16) . . ?
C02W C57 C01H 113.9(15) . . ?
H49A N49 H49B 109.5 . . ?
H49A N49 H49C 109.5 . . ?
H49B N49 H49C 109.5 . . ?
C02G N49 H49A 109.5 . . ?
C02G N49 H49B 109.5 . . ?
C02G N49 H49C 109.5 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C61 C65 120.0 . . ?
C62 C61 C01N 118.9(9) . . ?
C65 C61 C01N 120.5(9) . . ?
C61 C65 H65 120.0 . . ?
C61 C65 C01Y 120.0 . . ?
C01Y C65 H65 120.0 . . ?
C65 C01Y H01Y 120.0 . . ?
C64 C01Y C65 120.0 . . ?
C64 C01Y H01Y 120.0 . . ?
C01Y C64 S00D 121.1(7) . . ?
C63 C64 S00D 118.6(7) . . ?
C63 C64 C01Y 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
H55A C55 H55B 107.8 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C01N C55 H55A 109.1 . . ?
C01N C55 H55B 109.1 . . ?
C01N C55 C54 112.5(17) . . ?
C57 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C54 C56 C57 114.8(17) . . ?
C54 C56 H56A 108.6 . . ?
C54 C56 H56B 108.6 . . ?
H50A N50 H50B 109.5 . . ?
H50A N50 H50C 109.5 . . ?
H50B N50 H50C 109.5 . . ?
C02Q N50 H50A 109.5 . . ?
C02Q N50 H50B 109.5 . . ?
C02Q N50 H50C 109.5 . . ?
H48A N48 H48B 109.5 . . ?
H48A N48 H48C 109.5 . . ?
H48B N48 H48C 109.5 . . ?
C02F N48 H48A 109.5 . . ?
C02F N48 H48B 109.5 . . ?
C02F N48 H48C 109.5 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C93 C58 C57 108.9(14) . . ?
C93 C58 H58A 109.9 . . ?
C93 C58 H58B 109.9 . . ?
C56 C54 C55 108.7(14) . . ?
C56 C54 C019 111.1(19) . . ?
C56 C54 C53 115.2(17) . . ?
C019 C54 C55 101.0(16) . . ?
C53 C54 C55 110.7(16) . . ?
C53 C54 C019 109.3(13) . . ?
C54 C019 H01A 109.2 . . ?
C54 C019 H01B 109.2 . . ?
H01A C019 H01B 107.9 . . ?
C93 C019 C54 112.1(14) . . ?
C93 C019 H01A 109.2 . . ?
C93 C019 H01B 109.2 . . ?
H01C N01G H01D 109.5 . . ?
H01C N01G H01E 109.5 . . ?
H01D N01G H01E 109.5 . . ?
C02D N01G H01C 109.5 . . ?
C02D N01G H01D 109.5 . . ?
C02D N01G H01E 109.5 . . ?
C59 C01H C57 116.7(10) . . ?
C59 C01H C60 120.0 . . ?
C60 C01H C57 122.1(10) . . ?
C01H C59 H59 120.0 . . ?
C01R C59 C01H 120.0 . . ?
C01R C59 H59 120.0 . . ?
C59 C01R H01R 120.0 . . ?
C59 C01R C02M 120.0 . . ?
C02M C01R H01R 120.0 . . ?
C01R C02M S00B 119.9(9) . . ?
C02T C02M S00B 119.3(9) . . ?
C02T C02M C01R 120.0 . . ?
C02M C02T H02T 120.0 . . ?
C02M C02T C60 120.0 . . ?
C60 C02T H02T 120.0 . . ?
C01H C60 H60 120.0 . . ?
C02T C60 C01H 120.0 . . ?
C02T C60 H60 120.0 . . ?
C044 C66 S00E 124.0(10) . . ?
C044 C66 C035 120.0 . . ?
C035 C66 S00E 116.0(10) . . ?
C66 C044 H044 120.0 . . ?
C66 C044 C03F 120.0 . . ?
C03F C044 H044 120.0 . . ?
C044 C03F H03F 120.0 . . ?
C033 C03F C044 120.0 . . ?
C033 C03F H03F 120.0 . . ?
C03F C033 C67 120.0 . . ?
C03F C033 C93 120.3(13) . . ?
C67 C033 C93 119.7(13) . . ?
C033 C67 H67 120.0 . . ?
C033 C67 C035 120.0 . . ?
C035 C67 H67 120.0 . . ?
C66 C035 H035 120.0 . . ?
C67 C035 C66 120.0 . . ?
C67 C035 H035 120.0 . . ?
C69 C01L C020 120.0 . . ?
C69 C01L C02F 119.6(11) . . ?
C020 C01L C02F 120.2(11) . . ?
C01L C69 H69 120.0 . . ?
C81 C69 C01L 120.0 . . ?
C81 C69 H69 120.0 . . ?
C69 C81 H81 120.0 . . ?
C02N C81 C69 120.0 . . ?
C02N C81 H81 120.0 . . ?
C81 C02N I001 120.7(8) . . ?
C81 C02N C68 120.0 . . ?
C68 C02N I001 118.9(8) . . ?
C02N C68 H68 120.0 . . ?
C020 C68 C02N 120.0 . . ?
C020 C68 H68 120.0 . . ?
C01L C020 H020 120.0 . . ?
C68 C020 C01L 120.0 . . ?
C68 C020 H020 120.0 . . ?
C61 C01N C024 105.9(13) . . ?
C55 C01N C61 111.4(14) . . ?
C55 C01N C024 107.3(14) . . ?
C02W C01N C61 114.1(14) . . ?
C02W C01N C55 108.0(15) . . ?
C02W C01N C024 110.0(16) . . ?
C01N C024 H02A 109.7 . . ?
C01N C024 H02B 109.7 . . ?
H02A C024 H02B 108.2 . . ?
C93 C024 C01N 109.7(15) . . ?
C93 C024 H02A 109.7 . . ?
C93 C024 H02B 109.7 . . ?
C02S C028 I003 120.7(8) . . ?
C02S C028 C025 120.0 . . ?
C025 C028 I003 119.3(8) . . ?
C028 C02S H02S 120.0 . . ?
C02E C02S C028 120.0 . . ?
C02E C02S H02S 120.0 . . ?
C02S C02E H02E 120.0 . . ?
C02S C02E C027 120.0 . . ?
C027 C02E H02E 120.0 . . ?
C02E C027 C02D 116.9(16) . . ?
C026 C027 C02E 120.0 . . ?
C026 C027 C02D 123.1(16) . . ?
C027 C026 H026 120.0 . . ?
C025 C026 C027 120.0 . . ?
C025 C026 H026 120.0 . . ?
C028 C025 H025 120.0 . . ?
C026 C025 C028 120.0 . . ?
C026 C025 H025 120.0 . . ?
C027 C02D N01G 109(2) . . ?
C027 C02D C75 114(3) . . ?
C027 C02D C94 111(2) . . ?
C75 C02D N01G 107(2) . . ?
C75 C02D C94 110(2) . . ?
C94 C02D N01G 105(2) . . ?
N48 C02F C01L 104.3(16) . . ?
N48 C02F C029 108(2) . . ?
N48 C02F C02J 109.2(17) . . ?
C029 C02F C01L 110.1(16) . . ?
C029 C02F C02J 110.6(17) . . ?
C02J C02F C01L 115(2) . . ?
N49 C02G C74 105.8(17) . . ?
N49 C02G C01U 110(2) . . ?
N49 C02G C03K 107.2(17) . . ?
C74 C02G C03K 110(2) . . ?
C01U C02G C74 112.0(18) . . ?
C01U C02G C03K 111.1(17) . . ?
C039 C02H I004 121.1(9) . . ?
C039 C02H C022 120.0 . . ?
C022 C02H I004 118.9(9) . . ?
C02H C039 H039 120.0 . . ?
C02H C039 C01Z 120.0 . . ?
C01Z C039 H039 120.0 . . ?
C039 C01Z H01Z 120.0 . . ?
C74 C01Z C039 120.0 . . ?
C74 C01Z H01Z 120.0 . . ?
C01Z C74 C02G 119.7(13) . . ?
C01Z C74 C73 120.0 . . ?
C73 C74 C02G 120.0(13) . . ?
C74 C73 H73 120.0 . . ?
C022 C73 C74 120.0 . . ?
C022 C73 H73 120.0 . . ?
C02H C022 H022 120.0 . . ?
C73 C022 C02H 120.0 . . ?
C73 C022 H022 120.0 . . ?
C03N C72 H72 120.0 . . ?
C03N C72 C029 120.0 . . ?
C029 C72 H72 120.0 . . ?
C72 C03N H03N 120.0 . . ?
C72 C03N C80 120.0 . . ?
C80 C03N H03N 120.0 . . ?
C03N C80 I8 120.5(12) . . ?
C03N C80 C03O 120.0 . . ?
C03O C80 I8 119.5(12) . . ?
C80 C03O H03O 120.0 . . ?
C040 C03O C80 120.0 . . ?
C040 C03O H03O 120.0 . . ?
C03O C040 H040 120.0 . . ?
C03O C040 C029 120.0 . . ?
C029 C040 H040 120.0 . . ?
C72 C029 C02F 119.1(15) . . ?
C040 C029 C02F 120.8(15) . . ?
C040 C029 C72 120.0 . . ?
C01T C02L H02L 120.0 . . ?
C01T C02L C50 120.0 . . ?
C50 C02L H02L 120.0 . . ?
C02L C01T S00C 123.9(9) . . ?
C02L C01T C023 120.0 . . ?
C023 C01T S00C 115.6(8) . . ?
C01T C023 H023 120.0 . . ?
C01T C023 C52 120.0 . . ?
C52 C023 H023 120.0 . . ?
C023 C52 H52 120.0 . . ?
C53 C52 C023 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 115.4(11) . . ?
C52 C53 C50 120.0 . . ?
C50 C53 C54 124.5(11) . . ?
C02L C50 H50 120.0 . . ?
C53 C50 C02L 120.0 . . ?
C53 C50 H50 120.0 . . ?
C03G C75 C02D 122.0(17) . . ?
C03G C75 C91 120.0 . . ?
C91 C75 C02D 117.5(16) . . ?
C75 C03G H03G 120.0 . . ?
C92 C03G C75 120.0 . . ?
C92 C03G H03G 120.0 . . ?
C03G C92 H92 120.0 . . ?
C03G C92 C88 120.0 . . ?
C88 C92 H92 120.0 . . ?
C92 C88 I14 119.9(14) . . ?
C01W C88 I14 120.0(14) . . ?
C01W C88 C92 120.0 . . ?
C88 C01W H01W 120.0 . . ?
C88 C01W C91 120.0 . . ?
C91 C01W H01W 120.0 . . ?
C75 C91 H91 120.0 . . ?
C01W C91 C75 120.0 . . ?
C01W C91 H91 120.0 . . ?
C03P C02P I9 122.5(11) . . ?
C03P C02P C03Q 120.0 . . ?
C03Q C02P I9 117.4(11) . . ?
C02P C03P H03P 120.0 . . ?
C02B C03P C02P 120.0 . . ?
C02B C03P H03P 120.0 . . ?
C03P C02B H02F 120.0 . . ?
C01U C02B C03P 120.0 . . ?
C01U C02B H02F 120.0 . . ?
C02B C01U C02G 116.3(16) . . ?
C02B C01U C02K 120.0 . . ?
C02K C01U C02G 123.6(16) . . ?
C01U C02K H02K 120.0 . . ?
C03Q C02K C01U 120.0 . . ?
C03Q C02K H02K 120.0 . . ?
C02P C03Q H03Q 120.0 . . ?
C02K C03Q C02P 120.0 . . ?
C02K C03Q H03Q 120.0 . . ?
N50 C02Q C03C 106.5(18) . . ?
N50 C02Q C02A 115.7(19) . . ?
C02Z C02Q N50 104(2) . . ?
C02Z C02Q C03C 111.8(18) . . ?
C02Z C02Q C02A 107.1(18) . . ?
C03C C02Q C02A 112(2) . . ?
C57 C02W C01N 112.4(15) . . ?
C57 C02W H02C 109.1 . . ?
C57 C02W H02D 109.1 . . ?
C01N C02W H02C 109.1 . . ?
C01N C02W H02D 109.1 . . ?
H02C C02W H02D 107.9 . . ?
C041 C02X I005 119.8(10) . . ?
C041 C02X C01V 120.0 . . ?
C01V C02X I005 120.2(10) . . ?
C02X C041 H041 120.0 . . ?
C031 C041 C02X 120.0 . . ?
C031 C041 H041 120.0 . . ?
C041 C031 H031 120.0 . . ?
C041 C031 C02J 120.0 . . ?
C02J C031 H031 120.0 . . ?
C031 C02J C02F 120.0(13) . . ?
C031 C02J C70 120.0 . . ?
C70 C02J C02F 120.0(13) . . ?
C02J C70 H70 120.0 . . ?
C01V C70 C02J 120.0 . . ?
C01V C70 H70 120.0 . . ?
C02X C01V H01V 120.0 . . ?
C70 C01V C02X 120.0 . . ?
C70 C01V H01V 120.0 . . ?
C87 C02Z C02Q 121.8(18) . . ?
C87 C02Z C97 120.0 . . ?
C97 C02Z C02Q 118.1(18) . . ?
C02Z C87 H87 120.0 . . ?
C02Z C87 C95 120.0 . . ?
C95 C87 H87 120.0 . . ?
C87 C95 H95 120.0 . . ?
C87 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 I15 120.2(17) . . ?
C95 C96 C98 120.0 . . ?
C98 C96 I15 119.8(17) . . ?
C96 C98 H98 120.0 . . ?
C97 C98 C96 120.0 . . ?
C97 C98 H98 120.0 . . ?
C02Z C97 H97 120.0 . . ?
C98 C97 C02Z 120.0 . . ?
C98 C97 H97 120.0 . . ?
C049 C036 H036 120.0 . . ?
C049 C036 C03C 120.0 . . ?
C03C C036 H036 120.0 . . ?
C036 C049 H049 120.0 . . ?
C036 C049 C77 120.0 . . ?
C77 C049 H049 120.0 . . ?
C049 C77 I7 121.6(13) . . ?
C90 C77 I7 118.4(13) . . ?
C90 C77 C049 120.0 . . ?
C77 C90 H90 120.0 . . ?
C77 C90 C03H 120.0 . . ?
C03H C90 H90 120.0 . . ?
C90 C03H H03H 120.0 . . ?
C90 C03H C03C 120.0 . . ?
C03C C03H H03H 120.0 . . ?
C036 C03C C02Q 117.1(14) . . ?
C03H C03C C02Q 122.6(14) . . ?
C03H C03C C036 120.0 . . ?
C03W C79 H79 120.0 . . ?
C03W C79 C03T 120.0 . . ?
C03T C79 H79 120.0 . . ?
C79 C03W H03W 120.0 . . ?
C79 C03W C02A 120.0 . . ?
C02A C03W H03W 120.0 . . ?
C03W C02A C02Q 124.4(19) . . ?
C78 C02A C02Q 115.1(19) . . ?
C78 C02A C03W 120.0 . . ?
C02A C78 H78 120.0 . . ?
C045 C78 C02A 120.0 . . ?
C045 C78 H78 120.0 . . ?
C78 C045 H045 120.0 . . ?
C78 C045 C03T 120.0 . . ?
C03T C045 H045 120.0 . . ?
C79 C03T I002 120.8(11) . . ?
C045 C03T I002 119.2(11) . . ?
C045 C03T C79 120.0 . . ?
C86 C85 I006 117.6(11) . . ?
C86 C85 C03E 120.0 . . ?
C03E C85 I006 122.2(11) . . ?
C85 C86 H86 120.0 . . ?
C82 C86 C85 120.0 . . ?
C82 C86 H86 120.0 . . ?
C86 C82 H82 120.0 . . ?
C03K C82 C86 120.0 . . ?
C03K C82 H82 120.0 . . ?
C82 C03K C02G 118.9(13) . . ?
C82 C03K C83 120.0 . . ?
C83 C03K C02G 121.1(13) . . ?
C03K C83 H83 120.0 . . ?
C03E C83 C03K 120.0 . . ?
C03E C83 H83 120.0 . . ?
C85 C03E H03E 120.0 . . ?
C83 C03E C85 120.0 . . ?
C83 C03E H03E 120.0 . . ?
C58 C93 C019 110.6(17) . . ?
C58 C93 C033 112.6(17) . . ?
C58 C93 C024 113.9(15) . . ?
C033 C93 C019 107.2(15) . . ?
C024 C93 C019 104.9(19) . . ?
C024 C93 C033 107.2(15) . . ?
C02V C100 H100 120.0 . . ?
C02V C100 C76 120.0 . . ?
C76 C100 H100 120.0 . . ?
C100 C02V H02V 120.0 . . ?
C100 C02V C94 120.0 . . ?
C94 C02V H02V 120.0 . . ?
C02V C94 C02D 121.9(18) . . ?
C02V C94 C101 120.0 . . ?
C101 C94 C02D 118.1(18) . . ?
C94 C101 H101 120.0 . . ?
C89 C101 C94 120.0 . . ?
C89 C101 H101 120.0 . . ?
C101 C89 H89 120.0 . . ?
C101 C89 C76 120.0 . . ?
C76 C89 H89 120.0 . . ?
C100 C76 I16 117.4(15) . . ?
C89 C76 I16 122.6(15) . . ?
C89 C76 C100 120.0 . . ?

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
I001 C02N C68 C020 -172.9(13) . . . . ?
I003 C028 C02S C02E -178.4(17) . . . . ?
I003 C028 C025 C026 178.4(16) . . . . ?
I004 C02H C039 C01Z 178.5(13) . . . . ?
I004 C02H C022 C73 -178.6(13) . . . . ?
I005 C02X C041 C031 178.5(12) . . . . ?
I005 C02X C01V C70 -178.4(12) . . . . ?
I006 C85 C86 C82 -174.5(16) . . . . ?
I006 C85 C03E C83 174.3(16) . . . . ?
I7 C77 C90 C03H -178.6(18) . . . . ?
I9 C02P C03P C02B -176.3(15) . . . . ?
I9 C02P C03Q C02K 176.5(14) . . . . ?
I8 C80 C03O C040 -180.0(7) . . . . ?
I14 C88 C01W C91 -177(2) . . . . ?
S00B C02M C02T C60 -169.4(13) . . . . ?
S00C C01T C023 C52 -172.1(11) . . . . ?
S00D C64 C63 C62 -174.1(9) . . . . ?
S00E C66 C044 C03F 177.9(15) . . . . ?
S00E C66 C035 C67 -178.1(14) . . . . ?
O00J S00E C66 C044 148.0(16) . . . . ?
O00J S00E C66 C035 -34.0(18) . . . . ?
O00K S00D C64 C01Y -138.2(11) . . . . ?
O00K S00D C64 C63 35.8(12) . . . . ?
O00L S00C C01T C02L 143.2(12) . . . . ?
O00L S00C C01T C023 -45.1(12) . . . . ?
I15 C96 C98 C97 179.6(7) . . . . ?
C57 C56 C54 C55 54(2) . . . . ?
C57 C56 C54 C019 -56(2) . . . . ?
C57 C56 C54 C53 179.3(14) . . . . ?
C57 C58 C93 C019 61.8(19) . . . . ?
C57 C58 C93 C033 -178.3(15) . . . . ?
C57 C58 C93 C024 -56(2) . . . . ?
C57 C01H C59 C01R -168.2(15) . . . . ?
C57 C01H C60 C02T 167.5(16) . . . . ?
O00O S00B C02M C01R 156.5(11) . . . . ?
O00O S00B C02M C02T -34.1(12) . . . . ?
O00P S00C C01T C02L 25.8(13) . . . . ?
O00P S00C C01T C023 -162.5(10) . . . . ?
O00R S00B C02M C01R 36.2(13) . . . . ?
O00R S00B C02M C02T -154.3(11) . . . . ?
N49 C02G C74 C01Z -140.2(15) . . . . ?
N49 C02G C74 C73 46(2) . . . . ?
N49 C02G C01U C02B 52(2) . . . . ?
N49 C02G C01U C02K -131.7(17) . . . . ?
N49 C02G C03K C82 -151.5(16) . . . . ?
N49 C02G C03K C83 29(3) . . . . ?
O00U S00D C64 C01Y -15.0(13) . . . . ?
O00U S00D C64 C63 159.1(12) . . . . ?
O00V S00D C64 C01Y 102.6(11) . . . . ?
O00V S00D C64 C63 -83.3(11) . . . . ?
O00W S00C C01T C02L -89.1(15) . . . . ?
O00W S00C C01T C023 82.7(14) . . . . ?
C62 C61 C65 C01Y 0.0 . . . . ?
C62 C61 C01N C55 52.4(17) . . . . ?
C62 C61 C01N C024 -63.9(15) . . . . ?
C62 C61 C01N C02W 174.9(13) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C61 C65 C01Y C64 0.0 . . . . ?
C61 C01N C024 C93 -178.5(15) . . . . ?
C61 C01N C02W C57 175.6(15) . . . . ?
C65 C61 C01N C55 -136.5(13) . . . . ?
C65 C61 C01N C024 107.2(13) . . . . ?
C65 C61 C01N C02W -13.9(19) . . . . ?
C65 C01Y C64 S00D 174.0(9) . . . . ?
C65 C01Y C64 C63 0.0 . . . . ?
C01Y C64 C63 C62 0.0 . . . . ?
C63 C62 C61 C65 0.0 . . . . ?
C63 C62 C61 C01N 171.2(13) . . . . ?
C55 C54 C019 C93 -64(2) . . . . ?
C55 C54 C53 C52 -172.6(12) . . . . ?
C55 C54 C53 C50 11(2) . . . . ?
C55 C01N C024 C93 62(2) . . . . ?
C55 C01N C02W C57 -60(2) . . . . ?
O00Z S00B C02M C01R -86.8(13) . . . . ?
O00Z S00B C02M C02T 82.7(13) . . . . ?
C56 C57 C58 C93 -61(2) . . . . ?
C56 C57 C01H C59 61.7(16) . . . . ?
C56 C57 C01H C60 -106.2(14) . . . . ?
C56 C57 C02W C01N 57(2) . . . . ?
C56 C54 C019 C93 51(2) . . . . ?
C56 C54 C53 C52 63.6(18) . . . . ?
C56 C54 C53 C50 -112.4(18) . . . . ?
N50 C02Q C02Z C87 -16(2) . . . . ?
N50 C02Q C02Z C97 167.6(19) . . . . ?
N50 C02Q C03C C036 -58(2) . . . . ?
N50 C02Q C03C C03H 115(2) . . . . ?
N50 C02Q C02A C03W 153.8(19) . . . . ?
N50 C02Q C02A C78 -35(3) . . . . ?
N48 C02F C029 C72 122.7(19) . . . . ?
N48 C02F C029 C040 -60(2) . . . . ?
N48 C02F C02J C031 149.9(14) . . . . ?
N48 C02F C02J C70 -28(2) . . . . ?
C58 C57 C56 C54 61(2) . . . . ?
C58 C57 C01H C59 175.5(12) . . . . ?
C58 C57 C01H C60 8(2) . . . . ?
C58 C57 C02W C01N -57(2) . . . . ?
C54 C55 C01N C61 -177.3(14) . . . . ?
C54 C55 C01N C024 -61.8(19) . . . . ?
C54 C55 C01N C02W 57(2) . . . . ?
C54 C019 C93 C58 -54(2) . . . . ?
C54 C019 C93 C033 -177.4(17) . . . . ?
C54 C019 C93 C024 69(2) . . . . ?
C54 C53 C50 C02L 175.8(15) . . . . ?
C019 C54 C53 C52 -62(2) . . . . ?
C019 C54 C53 C50 121.8(16) . . . . ?
O01A S00E C66 C044 27.8(15) . . . . ?
O01A S00E C66 C035 -154.2(13) . . . . ?
O01F S00E C66 C044 -86.9(15) . . . . ?
O01F S00E C66 C035 91.1(14) . . . . ?
N01G C02D C75 C03G 150.0(18) . . . . ?
N01G C02D C75 C91 -38(3) . . . . ?
N01G C02D C94 C02V 110(2) . . . . ?
N01G C02D C94 C101 -69(3) . . . . ?
C01H C57 C56 C54 179.9(16) . . . . ?
C01H C57 C58 C93 -176.7(16) . . . . ?
C01H C57 C02W C01N 175.7(15) . . . . ?
C01H C59 C01R C02M 0.0 . . . . ?
C59 C01H C60 C02T 0.0 . . . . ?
C59 C01R C02M S00B 169.4(13) . . . . ?
C59 C01R C02M C02T 0.0 . . . . ?
C01R C02M C02T C60 0.0 . . . . ?
C02M C02T C60 C01H 0.0 . . . . ?
C60 C01H C59 C01R 0.0 . . . . ?
C66 C044 C03F C033 0.0 . . . . ?
C044 C66 C035 C67 0.0 . . . . ?
C044 C03F C033 C67 0.0 . . . . ?
C044 C03F C033 C93 -179.5(16) . . . . ?
C03F C033 C67 C035 0.0 . . . . ?
C03F C033 C93 C58 179.9(14) . . . . ?
C03F C033 C93 C019 -58(2) . . . . ?
C03F C033 C93 C024 54(2) . . . . ?
C033 C67 C035 C66 0.0 . . . . ?
C67 C033 C93 C58 0(2) . . . . ?
C67 C033 C93 C019 122.4(17) . . . . ?
C67 C033 C93 C024 -125.5(16) . . . . ?
C035 C66 C044 C03F 0.0 . . . . ?
C01L C69 C81 C02N 0.0 . . . . ?
C01L C02F C029 C72 -124.3(19) . . . . ?
C01L C02F C029 C040 53(3) . . . . ?
C01L C02F C02J C031 33(2) . . . . ?
C01L C02F C02J C70 -144.3(14) . . . . ?
C69 C01L C020 C68 0.0 . . . . ?
C69 C01L C02F N48 147.5(15) . . . . ?
C69 C01L C02F C029 32(3) . . . . ?
C69 C01L C02F C02J -93.1(18) . . . . ?
C69 C81 C02N I001 172.8(13) . . . . ?
C69 C81 C02N C68 0.0 . . . . ?
C81 C02N C68 C020 0.0 . . . . ?
C02N C68 C020 C01L 0.0 . . . . ?
C020 C01L C69 C81 0.0 . . . . ?
C020 C01L C02F N48 -37(2) . . . . ?
C020 C01L C02F C029 -152.5(17) . . . . ?
C020 C01L C02F C02J 82(2) . . . . ?
C01N C61 C65 C01Y -171.0(13) . . . . ?
C01N C55 C54 C56 -56(2) . . . . ?
C01N C55 C54 C019 61(2) . . . . ?
C01N C55 C54 C53 176.5(15) . . . . ?
C01N C024 C93 C58 57(2) . . . . ?
C01N C024 C93 C019 -64.1(18) . . . . ?
C01N C024 C93 C033 -177.8(15) . . . . ?
C024 C01N C02W C57 57(2) . . . . ?
C028 C02S C02E C027 0.0 . . . . ?
C02S C028 C025 C026 0.0 . . . . ?
C02S C02E C027 C026 0.0 . . . . ?
C02S C02E C027 C02D 180(2) . . . . ?
C02E C027 C026 C025 0.0 . . . . ?
C02E C027 C02D N01G 160.4(18) . . . . ?
C02E C027 C02D C75 40(3) . . . . ?
C02E C027 C02D C94 -84(3) . . . . ?
C027 C026 C025 C028 0.0 . . . . ?
C027 C02D C75 C03G -89(3) . . . . ?
C027 C02D C75 C91 83(3) . . . . ?
C027 C02D C94 C02V -8(3) . . . . ?
C027 C02D C94 C101 173.5(19) . . . . ?
C026 C027 C02D N01G -20(3) . . . . ?
C026 C027 C02D C75 -140(2) . . . . ?
C026 C027 C02D C94 96(3) . . . . ?
C025 C028 C02S C02E 0.0 . . . . ?
C02D C027 C026 C025 -180(3) . . . . ?
C02D C75 C03G C92 172(2) . . . . ?
C02D C75 C91 C01W -172(2) . . . . ?
C02D C94 C101 C89 178(2) . . . . ?
C02F C01L C69 C81 175(2) . . . . ?
C02F C01L C020 C68 -175(2) . . . . ?
C02F C02J C70 C01V 177.7(16) . . . . ?
C02G C74 C73 C022 174.0(18) . . . . ?
C02G C01U C02K C03Q -176.5(18) . . . . ?
C02G C03K C83 C03E 179(2) . . . . ?
C02H C039 C01Z C74 0.0 . . . . ?
C039 C02H C022 C73 0.0 . . . . ?
C039 C01Z C74 C02G -174.0(18) . . . . ?
C039 C01Z C74 C73 0.0 . . . . ?
C01Z C74 C73 C022 0.0 . . . . ?
C74 C02G C01U C02B 169.3(13) . . . . ?
C74 C02G C01U C02K -14(2) . . . . ?
C74 C02G C03K C82 93.9(19) . . . . ?
C74 C02G C03K C83 -85(2) . . . . ?
C74 C73 C022 C02H 0.0 . . . . ?
C022 C02H C039 C01Z 0.0 . . . . ?
C72 C03N C80 I8 180.0(7) . . . . ?
C72 C03N C80 C03O 0.0 . . . . ?
C03N C72 C029 C02F 177.2(18) . . . . ?
C03N C72 C029 C040 0.0 . . . . ?
C03N C80 C03O C040 0.0 . . . . ?
C80 C03O C040 C029 0.0 . . . . ?
C03O C040 C029 C02F -177.2(18) . . . . ?
C03O C040 C029 C72 0.0 . . . . ?
C029 C02F C02J C031 -91.8(18) . . . . ?
C029 C02F C02J C70 90.5(19) . . . . ?
C029 C72 C03N C80 0.0 . . . . ?
C02L C01T C023 C52 0.0 . . . . ?
C01T C02L C50 C53 0.0 . . . . ?
C01T C023 C52 C53 0.0 . . . . ?
C023 C52 C53 C54 -176.2(14) . . . . ?
C023 C52 C53 C50 0.0 . . . . ?
C52 C53 C50 C02L 0.0 . . . . ?
C53 C54 C019 C93 179.1(18) . . . . ?
C50 C02L C01T S00C 171.4(11) . . . . ?
C50 C02L C01T C023 0.0 . . . . ?
C75 C02D C94 C02V -135(2) . . . . ?
C75 C02D C94 C101 47(3) . . . . ?
C75 C03G C92 C88 0.0 . . . . ?
C03G C75 C91 C01W 0.0 . . . . ?
C03G C92 C88 I14 177(2) . . . . ?
C03G C92 C88 C01W 0.0 . . . . ?
C92 C88 C01W C91 0.0 . . . . ?
C88 C01W C91 C75 0.0 . . . . ?
C91 C75 C03G C92 0.0 . . . . ?
C02P C03P C02B C01U 0.0 . . . . ?
C03P C02P C03Q C02K 0.0 . . . . ?
C03P C02B C01U C02G 176.7(17) . . . . ?
C03P C02B C01U C02K 0.0 . . . . ?
C02B C01U C02K C03Q 0.0 . . . . ?
C01U C02G C74 C01Z 99.5(19) . . . . ?
C01U C02G C74 C73 -74(2) . . . . ?
C01U C02G C03K C82 -31(3) . . . . ?
C01U C02G C03K C83 149.8(17) . . . . ?
C01U C02K C03Q C02P 0.0 . . . . ?
C03Q C02P C03P C02B 0.0 . . . . ?
C02Q C02Z C87 C95 -176.0(19) . . . . ?
C02Q C02Z C97 C98 176.1(19) . . . . ?
C02Q C02A C78 C045 -172.0(16) . . . . ?
C02W C57 C56 C54 -57(2) . . . . ?
C02W C57 C58 C93 55(2) . . . . ?
C02W C57 C01H C59 -57.4(18) . . . . ?
C02W C57 C01H C60 134.7(15) . . . . ?
C02W C01N C024 C93 -55(2) . . . . ?
C02X C041 C031 C02J 0.0 . . . . ?
C041 C02X C01V C70 0.0 . . . . ?
C041 C031 C02J C02F -177.7(16) . . . . ?
C041 C031 C02J C70 0.0 . . . . ?
C031 C02J C70 C01V 0.0 . . . . ?
C02J C02F C029 C72 3(2) . . . . ?
C02J C02F C029 C040 -179.4(15) . . . . ?
C02J C70 C01V C02X 0.0 . . . . ?
C01V C02X C041 C031 0.0 . . . . ?
C02Z C02Q C03C C036 -171.1(18) . . . . ?
C02Z C02Q C03C C03H 3(3) . . . . ?
C02Z C02Q C02A C03W -91(2) . . . . ?
C02Z C02Q C02A C78 81(2) . . . . ?
C02Z C87 C95 C96 0.0 . . . . ?
C87 C02Z C97 C98 0.0 . . . . ?
C87 C95 C96 I15 -179.6(7) . . . . ?
C87 C95 C96 C98 0.0 . . . . ?
C95 C96 C98 C97 0.0 . . . . ?
C96 C98 C97 C02Z 0.0 . . . . ?
C97 C02Z C87 C95 0.0 . . . . ?
C036 C049 C77 I7 178.6(19) . . . . ?
C036 C049 C77 C90 0.0 . . . . ?
C049 C036 C03C C02Q 174(2) . . . . ?
C049 C036 C03C C03H 0.0 . . . . ?
C049 C77 C90 C03H 0.0 . . . . ?
C77 C90 C03H C03C 0.0 . . . . ?
C90 C03H C03C C02Q -174(2) . . . . ?
C90 C03H C03C C036 0.0 . . . . ?
C03C C02Q C02Z C87 98(2) . . . . ?
C03C C02Q C02Z C97 -78(3) . . . . ?
C03C C02Q C02A C03W 32(2) . . . . ?
C03C C02Q C02A C78 -156.7(17) . . . . ?
C03C C036 C049 C77 0.0 . . . . ?
C79 C03W C02A C02Q 171.3(18) . . . . ?
C79 C03W C02A C78 0.0 . . . . ?
C03W C79 C03T I002 179.4(5) . . . . ?
C03W C79 C03T C045 0.0 . . . . ?
C03W C02A C78 C045 0.0 . . . . ?
C02A C02Q C02Z C87 -139(2) . . . . ?
C02A C02Q C02Z C97 45(3) . . . . ?
C02A C02Q C03C C036 69(2) . . . . ?
C02A C02Q C03C C03H -117(2) . . . . ?
C02A C78 C045 C03T 0.0 . . . . ?
C78 C045 C03T I002 -179.4(5) . . . . ?
C78 C045 C03T C79 0.0 . . . . ?
C03T C79 C03W C02A 0.0 . . . . ?
C85 C86 C82 C03K 0.0 . . . . ?
C86 C85 C03E C83 0.0 . . . . ?
C86 C82 C03K C02G -179(2) . . . . ?
C86 C82 C03K C83 0.0 . . . . ?
C82 C03K C83 C03E 0.0 . . . . ?
C03K C02G C74 C01Z -25(2) . . . . ?
C03K C02G C74 C73 161.4(14) . . . . ?
C03K C02G C01U C02B -67(2) . . . . ?
C03K C02G C01U C02K 109(2) . . . . ?
C03K C83 C03E C85 0.0 . . . . ?
C03E C85 C86 C82 0.0 . . . . ?
C93 C033 C67 C035 179.5(16) . . . . ?
C100 C02V C94 C02D -178(2) . . . . ?
C100 C02V C94 C101 0.0 . . . . ?
C02V C100 C76 I16 179.5(8) . . . . ?
C02V C100 C76 C89 0.0 . . . . ?
C02V C94 C101 C89 0.0 . . . . ?
C94 C02D C75 C03G 36(3) . . . . ?
C94 C02D C75 C91 -152(2) . . . . ?
C94 C101 C89 C76 0.0 . . . . ?
C101 C89 C76 I16 -179.4(8) . . . . ?
C101 C89 C76 C100 0.0 . . . . ?
C76 C100 C02V C94 0.0 . . . . ?

_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 2.831
_oxdiff_exptl_absorpt_empirical_full_min 0.349

#==============================================================================
# start Validation Reply Form
_vrf_RINTA01_exp_2867_sq         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: ...Due to difficulty in obtaining a high quality crystal
;
_vrf_PLAT020_exp_2867_sq         
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.318 Report
RESPONSE: ...Due to difficulty in obtaining a high quality crystal
;
# end Validation Reply Form
#==============================================================================
#     End of CIF
#==============================================================================
