# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lixj1d_173k
_database_code_depnum_ccdc_archive 'CCDC 2061738'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Li'
;institute of chemistry chinese academy of science
China
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H74 F4 N8 O2 S3'
_chemical_formula_sum            'C80 H74 F4 N8 O2 S3'
_chemical_formula_weight         1351.65
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.93013(9)
_cell_length_b                   33.0819(3)
_cell_length_c                   23.3061(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7559(10)
_cell_angle_gamma                90
_cell_volume                     7629.88(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33385
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      76.7930
_cell_measurement_theta_min      3.8040
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56007
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.931
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 110.00   0.60   15.00    --  113.00  61.00 -60.00   45
  2  ω   -111.00 -21.00   0.60    3.00    --  -39.95 -37.00 -90.00  150
  3  ω    -86.00  -8.00   0.60    3.00    --  -39.95 125.00 -90.00  130
  4  ω   -114.00 -21.00   0.60    3.00    --  -39.95 -37.00 120.00  155
  5  ω    -65.00  31.00   0.60    3.00    --  -39.95  37.00  90.00  160
  6  ω      3.00  29.40   0.60    3.00    --   39.95  88.00 -50.48   44
  7  ω      3.00  30.00   0.60    3.00    --   39.95  88.00  64.27   45
  8  ω    -36.00  50.40   0.60    3.00    --   39.95 -37.00-150.00  144
  9  ω     10.00  46.00   0.60    3.00    --   39.95  57.00 150.00   60
 10  ω     11.00  51.20   0.60    3.00    --   39.95  57.00   0.00   67
 11  ω     14.00  83.00   0.60    3.00    --   39.95  57.00-120.00  115
 12  ω      2.00  27.20   0.60    3.00    --   39.95  89.00  34.81   42
 13  ω     58.00 103.60   0.60    3.00    --   39.95  57.00   0.00   76
 14  ω     48.00  90.00   0.60    3.00    --   39.95-125.00-150.00   70
 15  ω      3.00  30.00   0.60    3.00    --   39.95  87.00-178.82   45
 16  ω      4.00  29.20   0.60    3.00    --   39.95  89.00 -94.29   42
 17  ω     47.00  71.60   0.60    3.00    --   39.95-125.00  90.00   41
 18  ω    -36.00  54.00   0.60    3.00    --   39.95 -37.00 120.00  150
 19  ω     48.00  87.00   0.60    3.00    --   39.95  57.00  60.00   65
 20  ω     65.00 131.60   0.60   15.00    --  113.00 178.00   0.00  111
 21  ω    140.00 176.60   0.60   15.00    --  113.00  68.00-137.68   61
 22  ω     83.00 110.00   0.60   15.00    --  113.00  61.00  30.00   45
 23  ω     83.00 110.00   0.60   15.00    --  113.00  61.00 -30.00   45
 24  ω     85.00 121.00   0.60   15.00    --  113.00  45.00 -90.00   60
 25  ω     36.00 105.00   0.60   15.00    --  113.00 -94.00  60.00  115
 26  ω    127.00 174.40   0.60   15.00    --  113.00  61.00  30.00   79
 27  ω     83.00 110.00   0.60   15.00    --  113.00  61.00  90.00   45
 28  ω    111.00 176.40   0.60   15.00    --  113.00  61.00  90.00  109
 29  ω     81.00 108.00   0.60   15.00    --  113.00  68.00-137.68   45
 30  ω    123.00 177.00   0.60   15.00    --  113.00  61.00 -60.00   90
 31  ω     83.00 108.80   0.60   15.00    --  113.00  61.00 -98.39   43
 32  ω    139.00 169.60   0.60   15.00    --  113.00  45.00 120.00   51
 33  ω     88.00 112.60   0.60   15.00    --  113.00  45.00   0.00   41
 34  ω     85.00 133.00   0.60   15.00    --  113.00  45.00 120.00   80
 35  ω    121.00 177.40   0.60   15.00    --  113.00  61.00   0.00   94
 36  ω     83.00 175.40   0.60   15.00    --  113.00  61.00 150.00  154
 37  ω     83.00 116.60   0.60   15.00    --  113.00  61.00   0.00   56
 38  ω     82.00 107.80   0.60   15.00    --  113.00  64.00 139.53   43
 39  ω     86.00 113.00   0.60   15.00    --  113.00  45.00  30.00   45
 40  ω     85.00 112.00   0.60   15.00    --  113.00  45.00 -30.00   45
 41  ω     83.00 122.60   0.60   15.00    --  113.00  61.00 -90.00   66
 42  ω    124.00 154.00   0.60   15.00    --  113.00  61.00 -90.00   50
 43  ω     85.00 136.60   0.60   15.00    --  113.00  45.00 -60.00   86
 44  ω     84.00 108.60   0.60   15.00    --  113.00  61.00 120.00   41
 45  ω     83.00 108.80   0.60   15.00    --  113.00  61.00-180.00   43
 46  ω     85.00 113.80   0.60   15.00    --  113.00  45.00  90.00   48
 47  ω     85.00 112.00   0.60   15.00    --  113.00  45.00-150.00   45
 48  ω    113.00 176.00   0.60   15.00    --  113.00 111.00 -60.00  105
 49  ω     83.00 110.00   0.60   15.00    --  113.00  61.00  60.00   45
 50  ω     37.00 107.80   0.60   15.00    --  113.00-111.00-120.00  118
 51  ω     30.00 105.60   0.60   15.00    --  113.00 -94.00   0.00  126
 52  ω     83.00 110.00   0.60   15.00    --  113.00  61.00-120.00   45
 53  ω     83.00 170.00   0.60   15.00    --  113.00  61.00-150.00  145
 54  ω     85.00 113.80   0.60   15.00    --  113.00  45.00  60.00   48
 55  ω     40.00 107.80   0.60   15.00    --  113.00-111.00 -30.00  113
 56  ω     35.00 107.60   0.60   15.00    --  113.00-111.00 150.00  121
 57  ω     83.00 175.40   0.60   15.00    --  113.00  59.00 168.24  154
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1501587000
_diffrn_orient_matrix_UB_12      0.0033851000
_diffrn_orient_matrix_UB_13      -0.0220430000
_diffrn_orient_matrix_UB_21      0.0038998000
_diffrn_orient_matrix_UB_22      0.0457191000
_diffrn_orient_matrix_UB_23      0.0126047000
_diffrn_orient_matrix_UB_31      0.0408183000
_diffrn_orient_matrix_UB_32      0.0082359000
_diffrn_orient_matrix_UB_33      -0.0612717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7130
_reflns_number_total             8033
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.076
_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)+(0.1099P)²+5.0856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1648
_refine_special_details          ?
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C45A = C46A-C45A = C46A-C47A = C47A-C48A
 1.52 with sigma of 0.02
 C44-C45 = C46-C45 = C47-C46 = C48-C47
 1.52 with sigma of 0.02
 C30-C31 = C35-C36 = C36-C37 = C38-C37 = C37A-C38A = C37A-C36
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C35, C36, C37A, C38A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H36A(0.25) H36B(0.25) H36C(0.25) H36D(0.25) H44A(0.35) H44B(0.35)
 H44C(0.65) H44D(0.65) C37(0.27) H37A(0.27) H37B(0.27) C38(0.27) H38A(0.27)
 H38B(0.27) H38C(0.27) C45(0.35) H45A(0.35) H45B(0.35) C46(0.35) H46A(0.35)
 H46B(0.35) C47(0.25) H47A(0.25) H47B(0.25) C48(0.25) H48A(0.25) H48B(0.25)
 H48C(0.25) C37A(0.23) H37C(0.23) H37D(0.23) C38A(0.23) H38D(0.23) H38E(0.23)
 H38F(0.23) C45A(0.65) H45C(0.65) H45D(0.65) C46A(0.65) H46C(0.65) H46D(0.65)
 C47A(0.25) H47C(0.25) H47D(0.25) C48A(0.25) H48D(0.25) H48E(0.25) H48F(0.25)
6.a Ternary CH refined with riding coordinates:
 C30(H30)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C36(H36C,H36D), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C44(H44C,H44D), C37(H37A,H37B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C37A(H37C,H37D), C45A(H45C,
 H45D), C46A(H46C,H46D), C47A(H47C,H47D)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C13(H13), C22(H22), C25(H25)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C38A(H38D,H38E,H38F), C48A(H48D,
 H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.2500 -0.04596(2) 0.5000 0.04107(17) Uani 1 2 d S T P . .
S2 S 0.62199(4) 0.18093(2) 0.62933(2) 0.03126(13) Uani 1 1 d . . . . .
F1 F 0.8339(2) 0.41374(4) 0.65955(8) 0.0909(6) Uani 1 1 d . . . . .
F2 F 1.05559(18) 0.40833(4) 0.72993(8) 0.0857(5) Uani 1 1 d . . . . .
O1 O 0.68340(14) 0.25958(4) 0.64218(6) 0.0462(3) Uani 1 1 d . . . . .
N1 N 0.34123(14) -0.01460(4) 0.54034(7) 0.0378(3) Uani 1 1 d . . . . .
N2 N 0.38706(12) 0.12833(4) 0.54367(6) 0.0283(3) Uani 1 1 d . . . . .
N3 N 1.1036(3) 0.17226(7) 0.81256(14) 0.1029(11) Uani 1 1 d . . . . .
N4 N 1.2443(2) 0.29077(7) 0.84141(13) 0.0849(8) Uani 1 1 d . . . . .
C1 C 0.30216(15) 0.02243(5) 0.52319(7) 0.0319(3) Uani 1 1 d . . . . .
C2 C 0.35691(15) 0.06009(5) 0.54431(7) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.30827(14) 0.09657(4) 0.52037(7) 0.0284(3) Uani 1 1 d . . . . .
C4 C 0.46540(15) 0.06950(5) 0.58611(7) 0.0315(3) Uani 1 1 d . . . . .
C5 C 0.48164(14) 0.11173(5) 0.58448(7) 0.0294(3) Uani 1 1 d . . . . .
C6 C 0.58171(15) 0.13026(5) 0.62133(7) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.66570(16) 0.10532(5) 0.65853(7) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.64765(18) 0.06270(5) 0.65964(8) 0.0396(4) Uani 1 1 d . . . . .
H8 H 0.7044 0.0466 0.6853 0.047 Uiso 1 1 calc R U . . .
C9 C 0.54881(17) 0.04488(5) 0.62390(8) 0.0376(4) Uani 1 1 d . . . . .
H9 H 0.5363 0.0164 0.6244 0.045 Uiso 1 1 calc R U . . .
C10 C 0.41244(14) 0.16662(4) 0.51435(7) 0.0292(3) Uani 1 1 d . . . . .
H10A H 0.4154 0.1887 0.5431 0.035 Uiso 1 1 calc R U . . .
H10B H 0.3355 0.1721 0.4856 0.035 Uiso 1 1 calc R U . . .
C11 C 0.76294(17) 0.12866(5) 0.69137(7) 0.0366(4) Uani 1 1 d . . . . .
H11 H 0.8282 0.1171 0.7187 0.044 Uiso 1 1 calc R U . . .
C12 C 0.75566(16) 0.16958(5) 0.68063(7) 0.0339(3) Uani 1 1 d . . . . .
C13 C 0.85330(16) 0.19631(5) 0.70887(7) 0.0360(4) Uani 1 1 d . . . . .
H13 H 0.9187 0.1829 0.7341 0.043 Uiso 1 1 calc R U . . .
C14 C 0.87174(16) 0.23714(5) 0.70696(7) 0.0359(4) Uani 1 1 d . . . . .
C15 C 0.78628(18) 0.26641(5) 0.67305(7) 0.0381(4) Uani 1 1 d . . . . .
C16 C 0.8470(2) 0.30679(6) 0.68377(8) 0.0422(4) Uani 1 1 d . . . . .
C17 C 0.96210(19) 0.30306(6) 0.72203(8) 0.0414(4) Uani 1 1 d . . . . .
C18 C 0.97953(17) 0.26033(6) 0.73955(8) 0.0387(4) Uani 1 1 d . . . . .
C19 C 1.07315(18) 0.24640(6) 0.78092(9) 0.0463(5) Uani 1 1 d . . . . .
C20 C 1.0879(2) 0.20509(7) 0.79795(12) 0.0649(7) Uani 1 1 d . . . . .
C21 C 1.1676(2) 0.27207(7) 0.81364(11) 0.0570(6) Uani 1 1 d . . . . .
C22 C 0.7998(2) 0.34320(6) 0.66143(9) 0.0523(5) Uani 1 1 d . . . . .
H22 H 0.7204 0.3448 0.6358 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8733(3) 0.37695(7) 0.67809(11) 0.0614(6) Uani 1 1 d . . . . .
C24 C 0.9894(3) 0.37392(7) 0.71554(11) 0.0594(6) Uani 1 1 d . . . . .
C25 C 1.0365(2) 0.33783(7) 0.73806(10) 0.0508(5) Uani 1 1 d . . . . .
H25 H 1.1163 0.3365 0.7635 0.061 Uiso 1 1 calc R U . . .
C30 C 0.54332(15) 0.16767(5) 0.48377(7) 0.0308(3) Uani 1 1 d D . . . .
H30 H 0.6210 0.1663 0.5139 0.037 Uiso 1 1 calc R U . . .
C31 C 0.55366(15) 0.13121(5) 0.44374(7) 0.0326(3) Uani 1 1 d D . . . .
H31A H 0.6445 0.1314 0.4292 0.039 Uiso 1 1 calc R U . . .
H31B H 0.5465 0.1063 0.4668 0.039 Uiso 1 1 calc R U . . .
C32 C 0.44849(16) 0.12901(5) 0.39209(7) 0.0343(3) Uani 1 1 d . . . . .
H32A H 0.3587 0.1360 0.4048 0.041 Uiso 1 1 calc R U . . .
H32B H 0.4710 0.1493 0.3631 0.041 Uiso 1 1 calc R U . . .
C33 C 0.44142(18) 0.08738(5) 0.36425(8) 0.0392(4) Uani 1 1 d . . . . .
H33A H 0.4154 0.0672 0.3928 0.047 Uiso 1 1 calc R U . . .
H33B H 0.5320 0.0800 0.3528 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3402(2) 0.08589(6) 0.31150(10) 0.0520(5) Uani 1 1 d . U . . .
H34A H 0.2498 0.0931 0.3233 0.062 Uiso 1 1 calc R U . . .
H34B H 0.3656 0.1065 0.2836 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3309(3) 0.04500(7) 0.28166(13) 0.0703(7) Uani 1 1 d D U . . .
H35A H 0.3096 0.0243 0.3102 0.084 Uiso 1 1 calc R U . . .
H35B H 0.2547 0.0457 0.2515 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4550(4) 0.03225(13) 0.25469(19) 0.1077(11) Uani 1 1 d D U . . .
H36A H 0.5054 0.0574 0.2478 0.129 Uiso 0.25 1 calc R U P A 1
H36B H 0.5105 0.0170 0.2846 0.129 Uiso 0.25 1 calc R U P A 1
H36C H 0.5350 0.0367 0.2822 0.129 Uiso 0.25 1 calc R U P B 2
H36D H 0.4494 0.0030 0.2457 0.129 Uiso 0.25 1 calc R U P B 2
C41 C 0.55047(17) 0.20860(5) 0.45265(8) 0.0364(4) Uani 1 1 d . . . . .
H41A H 0.6351 0.2096 0.4330 0.044 Uiso 1 1 calc R U . . .
H41B H 0.4740 0.2103 0.4226 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5460(2) 0.24556(6) 0.49202(9) 0.0498(5) Uani 1 1 d . . . . .
H42A H 0.4591 0.2454 0.5100 0.060 Uiso 1 1 calc R U . . .
H42B H 0.6193 0.2430 0.5233 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5606(3) 0.28567(7) 0.46241(11) 0.0633(6) Uani 1 1 d . U . . .
H43A H 0.4911 0.2876 0.4295 0.076 Uiso 1 1 calc R U . . .
H43B H 0.6503 0.2868 0.4468 0.076 Uiso 1 1 calc R U . . .
C44 C 0.5464(5) 0.32195(8) 0.50223(16) 0.0925(10) Uani 1 1 d D U . . .
H44A H 0.5959 0.3162 0.5400 0.111 Uiso 0.35 1 calc R U P C 1
H44B H 0.5887 0.3459 0.4856 0.111 Uiso 0.35 1 calc R U P C 1
H44C H 0.4579 0.3198 0.5187 0.111 Uiso 0.65 1 calc R U P D 2
H44D H 0.6172 0.3197 0.5346 0.111 Uiso 0.65 1 calc R U P D 2
C37 C 0.4557(14) 0.0087(4) 0.2025(5) 0.094(3) Uani 0.27 1 d D U P E 1
H37A H 0.3740 0.0170 0.1781 0.113 Uiso 0.27 1 calc R U P E 1
H37B H 0.4405 -0.0196 0.2139 0.113 Uiso 0.27 1 calc R U P E 1
C38 C 0.573(2) 0.0074(5) 0.1618(9) 0.125(5) Uani 0.27 1 d D U P E 1
H38A H 0.5855 -0.0205 0.1491 0.188 Uiso 0.27 1 calc R U P E 1
H38B H 0.6561 0.0172 0.1825 0.188 Uiso 0.27 1 calc R U P E 1
H38C H 0.5494 0.0246 0.1282 0.188 Uiso 0.27 1 calc R U P E 1
C45 C 0.4043(14) 0.3316(4) 0.5112(8) 0.145(5) Uani 0.35 1 d D U P F 1
H45A H 0.3624 0.3089 0.5309 0.174 Uiso 0.35 1 calc R U P F 1
H45B H 0.3521 0.3362 0.4737 0.174 Uiso 0.35 1 calc R U P F 1
C46 C 0.4046(18) 0.3700(5) 0.5485(8) 0.162(6) Uani 0.35 1 d D U P F 1
H46A H 0.4689 0.3666 0.5829 0.194 Uiso 0.35 1 calc R U P F 1
H46B H 0.4351 0.3933 0.5262 0.194 Uiso 0.35 1 calc R U P F 1
C47 C 0.263(2) 0.3786(6) 0.5674(11) 0.160(8) Uani 0.25 1 d D U P F 1
H47A H 0.2367 0.3559 0.5917 0.192 Uiso 0.25 1 calc R U P F 1
H47B H 0.1985 0.3793 0.5327 0.192 Uiso 0.25 1 calc R U P F 1
C48 C 0.248(3) 0.4190(6) 0.6016(10) 0.152(7) Uani 0.25 1 d D U P F 1
H48A H 0.1602 0.4312 0.5902 0.227 Uiso 0.25 1 calc R U P F 1
H48B H 0.3203 0.4377 0.5929 0.227 Uiso 0.25 1 calc R U P F 1
H48C H 0.2552 0.4132 0.6430 0.227 Uiso 0.25 1 calc R U P F 1
C37A C 0.4697(18) 0.0533(5) 0.2058(6) 0.112(3) Uani 0.23 1 d D U P E 2
H37C H 0.5065 0.0804 0.2160 0.135 Uiso 0.23 1 calc R U P E 2
H37D H 0.3799 0.0570 0.1846 0.135 Uiso 0.23 1 calc R U P E 2
C38A C 0.562(3) 0.0325(9) 0.1671(14) 0.171(8) Uani 0.23 1 d D U P E 2
H38D H 0.5299 0.0373 0.1268 0.257 Uiso 0.23 1 calc R U P E 2
H38E H 0.5628 0.0034 0.1749 0.257 Uiso 0.23 1 calc R U P E 2
H38F H 0.6539 0.0433 0.1744 0.257 Uiso 0.23 1 calc R U P E 2
C45A C 0.5558(10) 0.36287(15) 0.4767(3) 0.133(3) Uani 0.65 1 d D U P F 2
H45C H 0.4782 0.3665 0.4476 0.159 Uiso 0.65 1 calc R U P F 2
H45D H 0.6391 0.3640 0.4562 0.159 Uiso 0.65 1 calc R U P F 2
C46A C 0.5576(12) 0.3984(2) 0.5186(4) 0.152(3) Uani 0.65 1 d D U P F 2
H46C H 0.6162 0.3912 0.5536 0.182 Uiso 0.65 1 calc R U P F 2
H46D H 0.4650 0.4025 0.5302 0.182 Uiso 0.65 1 calc R U P F 2
C47A C 0.608(2) 0.4384(4) 0.4945(9) 0.142(4) Uani 0.25 1 d D U P F 2
H47C H 0.7004 0.4342 0.4828 0.171 Uiso 0.25 1 calc R U P F 2
H47D H 0.5493 0.4454 0.4595 0.171 Uiso 0.25 1 calc R U P F 2
C48A C 0.611(4) 0.4741(6) 0.5349(12) 0.201(8) Uani 0.25 1 d D U P F 2
H48D H 0.5561 0.4961 0.5170 0.301 Uiso 0.25 1 calc R U P F 2
H48E H 0.7043 0.4833 0.5430 0.301 Uiso 0.25 1 calc R U P F 2
H48F H 0.5741 0.4661 0.5709 0.301 Uiso 0.25 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6246(14) 2_556 ?
S1 N1 1.6247(14) . ?
S2 C6 1.7298(16) . ?
S2 C12 1.7519(16) . ?
F1 C23 1.339(3) . ?
F2 C24 1.343(2) . ?
O1 C15 1.221(2) . ?
N1 C1 1.336(2) . ?
N2 C3 1.3930(18) . ?
N2 C5 1.3929(18) . ?
N2 C10 1.4709(19) . ?
N3 C20 1.145(3) . ?
N4 C21 1.141(3) . ?
C1 C1 1.434(3) 2_556 ?
C1 C2 1.430(2) . ?
C2 C3 1.399(2) . ?
C2 C4 1.426(2) . ?
C3 C3 1.435(3) 2_556 ?
C4 C5 1.407(2) . ?
C4 C9 1.416(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.417(2) . ?
C7 C8 1.422(2) . ?
C7 C11 1.411(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C30 1.533(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(2) . ?
C12 C13 1.431(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C14 C15 1.473(3) . ?
C14 C18 1.475(2) . ?
C15 C16 1.478(2) . ?
C16 C17 1.396(3) . ?
C16 C22 1.379(3) . ?
C17 C18 1.478(3) . ?
C17 C25 1.401(3) . ?
C18 C19 1.363(3) . ?
C19 C20 1.427(3) . ?
C19 C21 1.436(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.371(3) . ?
C25 H25 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.534(2) . ?
C30 C41 1.541(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.490(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37 1.443(10) . ?
C36 C37A 1.354(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.508(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.478(12) . ?
C44 C45A 1.485(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.559(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.540(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.534(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.568(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.505(17) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.526(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.538(15) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.507(17) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N1 100.64(10) 2_556 . ?
C6 S2 C12 91.22(8) . . ?
C1 N1 S1 106.15(11) . . ?
C3 N2 C10 125.50(12) . . ?
C5 N2 C3 107.09(12) . . ?
C5 N2 C10 121.66(12) . . ?
N1 C1 C1 113.53(9) . 2_556 ?
N1 C1 C2 127.09(14) . . ?
C2 C1 C1 119.32(9) . 2_556 ?
C3 C2 C1 120.36(14) . . ?
C3 C2 C4 107.49(13) . . ?
C4 C2 C1 132.03(15) . . ?
N2 C3 C2 109.34(12) . . ?
N2 C3 C3 130.85(8) . 2_556 ?
C2 C3 C3 119.80(9) . 2_556 ?
C5 C4 C2 106.27(13) . . ?
C5 C4 C9 121.71(14) . . ?
C9 C4 C2 132.02(15) . . ?
N2 C5 C4 109.73(13) . . ?
N2 C5 C6 130.58(14) . . ?
C6 C5 C4 119.69(14) . . ?
C5 C6 S2 129.54(12) . . ?
C5 C6 C7 118.19(15) . . ?
C7 C6 S2 112.28(11) . . ?
C6 C7 C8 121.32(14) . . ?
C11 C7 C6 110.78(15) . . ?
C11 C7 C8 127.90(15) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.12(15) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 120.5 . . ?
C8 C9 C4 118.97(15) . . ?
C8 C9 H9 120.5 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C30 114.83(12) . . ?
H10A C10 H10B 107.5 . . ?
C30 C10 H10A 108.6 . . ?
C30 C10 H10B 108.6 . . ?
C7 C11 H11 122.7 . . ?
C12 C11 C7 114.58(15) . . ?
C12 C11 H11 122.7 . . ?
C11 C12 S2 111.10(12) . . ?
C11 C12 C13 120.01(15) . . ?
C13 C12 S2 128.86(14) . . ?
C12 C13 H13 113.4 . . ?
C14 C13 C12 133.17(16) . . ?
C14 C13 H13 113.4 . . ?
C13 C14 C15 126.52(15) . . ?
C13 C14 C18 126.28(17) . . ?
C15 C14 C18 107.19(15) . . ?
O1 C15 C14 127.67(17) . . ?
O1 C15 C16 125.19(18) . . ?
C14 C15 C16 107.13(14) . . ?
C17 C16 C15 109.21(17) . . ?
C22 C16 C15 127.19(18) . . ?
C22 C16 C17 123.58(18) . . ?
C16 C17 C18 109.39(16) . . ?
C16 C17 C25 118.9(2) . . ?
C25 C17 C18 131.65(18) . . ?
C14 C18 C17 106.97(15) . . ?
C19 C18 C14 127.70(18) . . ?
C19 C18 C17 125.20(16) . . ?
C18 C19 C20 124.66(17) . . ?
C18 C19 C21 123.5(2) . . ?
C20 C19 C21 111.79(18) . . ?
N3 C20 C19 177.8(2) . . ?
N4 C21 C19 176.4(3) . . ?
C16 C22 H22 121.7 . . ?
C23 C22 C16 116.6(2) . . ?
C23 C22 H22 121.7 . . ?
F1 C23 C22 120.9(2) . . ?
F1 C23 C24 118.2(2) . . ?
C22 C23 C24 120.9(2) . . ?
F2 C24 C23 117.3(2) . . ?
F2 C24 C25 119.9(2) . . ?
C25 C24 C23 122.82(19) . . ?
C17 C25 H25 121.4 . . ?
C24 C25 C17 117.2(2) . . ?
C24 C25 H25 121.4 . . ?
C10 C30 H30 107.8 . . ?
C10 C30 C41 108.22(13) . . ?
C31 C30 C10 111.53(12) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C41 113.38(14) . . ?
C41 C30 H30 107.8 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 C30 116.16(13) . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.55(13) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.19(14) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.14(17) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.1(3) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 106.1 . . ?
C35 C36 H36B 106.1 . . ?
C35 C36 H36C 109.4 . . ?
C35 C36 H36D 109.4 . . ?
H36A C36 H36B 106.3 . . ?
H36C C36 H36D 108.0 . . ?
C37 C36 C35 124.7(6) . . ?
C37 C36 H36A 106.1 . . ?
C37 C36 H36B 106.1 . . ?
C37A C36 C35 111.1(8) . . ?
C37A C36 H36C 109.4 . . ?
C37A C36 H36D 109.4 . . ?
C30 C41 H41A 108.6 . . ?
C30 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C30 114.51(15) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C41 114.81(18) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C42 C43 C44 113.3(2) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C43 C44 H44C 108.0 . . ?
C43 C44 H44D 108.0 . . ?
H44A C44 H44B 107.8 . . ?
H44C C44 H44D 107.2 . . ?
C45 C44 C43 113.1(6) . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C45A C44 C43 117.4(4) . . ?
C45A C44 H44C 108.0 . . ?
C45A C44 H44D 108.0 . . ?
C36 C37 H37A 105.9 . . ?
C36 C37 H37B 105.9 . . ?
C36 C37 C38 125.7(12) . . ?
H37A C37 H37B 106.2 . . ?
C38 C37 H37A 105.9 . . ?
C38 C37 H37B 105.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C44 C45 C46 107.5(11) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 110.9(13) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
C46 C47 C48 115.5(17) . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C36 C37A H37C 109.1 . . ?
C36 C37A H37D 109.1 . . ?
C36 C37A C38A 112.5(18) . . ?
H37C C37A H37D 107.8 . . ?
C38A C37A H37C 109.1 . . ?
C38A C37A H37D 109.1 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C44 C45A H45C 108.2 . . ?
C44 C45A H45D 108.2 . . ?
C44 C45A C46A 116.3(5) . . ?
H45C C45A H45D 107.4 . . ?
C46A C45A H45C 108.2 . . ?
C46A C45A H45D 108.2 . . ?
C45A C46A H46C 108.6 . . ?
C45A C46A H46D 108.6 . . ?
C45A C46A C47A 114.7(9) . . ?
H46C C46A H46D 107.6 . . ?
C47A C46A H46C 108.6 . . ?
C47A C46A H46D 108.6 . . ?
C46A C47A H47C 108.3 . . ?
C46A C47A H47D 108.3 . . ?
H47C C47A H47D 107.4 . . ?
C48A C47A C46A 115.9(17) . . ?
C48A C47A H47C 108.3 . . ?
C48A C47A H47D 108.3 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 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 N1 C1 C1 -0.3(2) . . . 2_556 ?
S1 N1 C1 C2 -177.34(15) . . . . ?
S2 C6 C7 C8 178.69(15) . . . . ?
S2 C6 C7 C11 -1.57(19) . . . . ?
S2 C12 C13 C14 2.3(3) . . . . ?
F1 C23 C24 F2 -1.0(4) . . . . ?
F1 C23 C24 C25 178.4(2) . . . . ?
F2 C24 C25 C17 179.1(2) . . . . ?
O1 C15 C16 C17 178.83(18) . . . . ?
O1 C15 C16 C22 0.0(3) . . . . ?
N1 S1 N1 C1 0.09(9) 2_556 . . . ?
N1 C1 C2 C3 177.59(17) . . . . ?
N1 C1 C2 C4 2.0(3) . . . . ?
N2 C5 C6 S2 0.6(3) . . . . ?
N2 C5 C6 C7 -179.34(16) . . . . ?
N2 C10 C30 C31 51.46(17) . . . . ?
N2 C10 C30 C41 176.84(12) . . . . ?
C1 C1 C2 C3 0.7(3) 2_556 . . . ?
C1 C1 C2 C4 -174.9(2) 2_556 . . . ?
C1 C2 C3 N2 -173.53(14) . . . . ?
C1 C2 C3 C3 7.9(3) . . . 2_556 ?
C1 C2 C4 C5 173.95(18) . . . . ?
C1 C2 C4 C9 -5.6(3) . . . . ?
C2 C4 C5 N2 0.33(19) . . . . ?
C2 C4 C5 C6 179.84(15) . . . . ?
C2 C4 C9 C8 179.41(19) . . . . ?
C3 N2 C5 C4 1.49(18) . . . . ?
C3 N2 C5 C6 -177.96(17) . . . . ?
C3 N2 C10 C30 -94.84(17) . . . . ?
C3 C2 C4 C5 -2.01(19) . . . . ?
C3 C2 C4 C9 178.47(18) . . . . ?
C4 C2 C3 N2 3.00(19) . . . . ?
C4 C2 C3 C3 -175.55(18) . . . 2_556 ?
C4 C5 C6 S2 -178.82(13) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C5 N2 C3 C2 -2.78(18) . . . . ?
C5 N2 C3 C3 175.6(2) . . . 2_556 ?
C5 N2 C10 C30 54.95(19) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C5 C6 C7 C11 178.36(15) . . . . ?
C6 S2 C12 C11 -1.94(14) . . . . ?
C6 S2 C12 C13 175.87(17) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C11 C12 0.1(2) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C7 C11 C12 S2 1.4(2) . . . . ?
C7 C11 C12 C13 -176.61(16) . . . . ?
C8 C7 C11 C12 179.80(19) . . . . ?
C9 C4 C5 N2 179.91(15) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C10 N2 C3 C2 150.60(15) . . . . ?
C10 N2 C3 C3 -31.1(3) . . . 2_556 ?
C10 N2 C5 C4 -153.14(14) . . . . ?
C10 N2 C5 C6 27.4(3) . . . . ?
C10 C30 C31 C32 65.45(18) . . . . ?
C10 C30 C41 C42 58.03(18) . . . . ?
C11 C7 C8 C9 -178.91(19) . . . . ?
C11 C12 C13 C14 179.96(19) . . . . ?
C12 S2 C6 C5 -177.91(16) . . . . ?
C12 S2 C6 C7 2.01(14) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C12 C13 C14 C18 179.87(18) . . . . ?
C13 C14 C15 O1 2.0(3) . . . . ?
C13 C14 C15 C16 -178.92(17) . . . . ?
C13 C14 C18 C17 177.87(17) . . . . ?
C13 C14 C18 C19 -6.1(3) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C14 C15 C16 C22 -179.2(2) . . . . ?
C14 C18 C19 C20 3.8(4) . . . . ?
C14 C18 C19 C21 -174.7(2) . . . . ?
C15 C14 C18 C17 -3.34(19) . . . . ?
C15 C14 C18 C19 172.68(19) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
C15 C16 C17 C25 179.62(18) . . . . ?
C15 C16 C22 C23 179.5(2) . . . . ?
C16 C17 C18 C14 3.2(2) . . . . ?
C16 C17 C18 C19 -172.91(19) . . . . ?
C16 C17 C25 C24 1.1(3) . . . . ?
C16 C22 C23 F1 -178.7(2) . . . . ?
C16 C22 C23 C24 0.1(4) . . . . ?
C17 C16 C22 C23 0.8(3) . . . . ?
C17 C18 C19 C20 179.2(2) . . . . ?
C17 C18 C19 C21 0.6(3) . . . . ?
C18 C14 C15 O1 -176.82(18) . . . . ?
C18 C14 C15 C16 2.29(19) . . . . ?
C18 C17 C25 C24 -177.1(2) . . . . ?
C22 C16 C17 C18 177.10(19) . . . . ?
C22 C16 C17 C25 -1.5(3) . . . . ?
C22 C23 C24 F2 -179.8(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C17 -0.3(4) . . . . ?
C25 C17 C18 C14 -178.5(2) . . . . ?
C25 C17 C18 C19 5.4(3) . . . . ?
C30 C31 C32 C33 -164.62(15) . . . . ?
C30 C41 C42 C43 176.82(18) . . . . ?
C31 C30 C41 C42 -177.70(15) . . . . ?
C31 C32 C33 C34 -177.87(16) . . . . ?
C32 C33 C34 C35 179.2(2) . . . . ?
C33 C34 C35 C36 -65.9(4) . . . . ?
C34 C35 C36 C37 -146.2(8) . . . . ?
C34 C35 C36 C37A -74.1(8) . . . . ?
C35 C36 C37 C38 157.2(12) . . . . ?
C35 C36 C37A C38A -160.2(17) . . . . ?
C41 C30 C31 C32 -57.01(18) . . . . ?
C41 C42 C43 C44 176.2(3) . . . . ?
C42 C43 C44 C45 -79.1(9) . . . . ?
C42 C43 C44 C45A -178.5(5) . . . . ?
C43 C44 C45 C46 -176.4(11) . . . . ?
C43 C44 C45A C46A -173.2(7) . . . . ?
C44 C45 C46 C47 -171.6(17) . . . . ?
C44 C45A C46A C47A 163.2(12) . . . . ?
C45 C46 C47 C48 -175.4(19) . . . . ?
C45A C46A C47A C48A 180.0(18) . . . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2020-12-04
_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 3.134
_oxdiff_exptl_absorpt_empirical_full_min 0.391
# start Validation Reply Form
_vrf_PLAT220_lixj1d_173k         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: The large Ueq of the carbon atoms of the disordered hydrocarbon 
branches indicated the floppiness of these hydrocarbon chains while they 
occupied certain sites.
;
_vrf_PLAT410_lixj1d_173k         
;
PROBLEM: Short Intra H...H Contact  H10B     ..H10B     .       1.88 Ang.  
RESPONSE: The short contact is due to the symmetry operator but the hydrogens 
are not presented at the same time as of the disordered, with partial 
occupancies.  
;

