# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_p1_a
_database_code_depnum_ccdc_archive 'CCDC 2179025'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H27 F6 N3 O S'
_chemical_formula_sum            'C28 H27 F6 N3 O S'
_chemical_formula_weight         567.58
_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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2836(7)
_cell_length_b                   10.9381(7)
_cell_length_c                   13.6479(10)
_cell_angle_alpha                98.031(6)
_cell_angle_beta                 98.938(6)
_cell_angle_gamma                90.963(6)
_cell_volume                     1354.57(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.6388.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15416
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.981
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 7.37
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.806
_reflns_number_gt                5535
_reflns_number_total             8669
_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       'SAINT V8.40B (Bruker AXS Inc., 2017)'
_computing_data_collection       
'Bruker Instrument Service V8.5.0 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT V2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.0009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      0.988
_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)+(0.0970P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2257
_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
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.02
 N00B-H00B
 0.9 with sigma of 0.02
 N00G-H00G
 0.9 with sigma of 0.02
 N00H-H00H
 0.9 with sigma of 0.02
 C00U-H1
 1.87 with sigma of 0.04
 C01U-H1
 1.82 with sigma of 0.04
 C01H-H00B
 1.8 with sigma of 0.04
 C01S-H00B
 1.85 with sigma of 0.04
 C00O-H00G
 1.91 with sigma of 0.04
 C01U-H00G
 1.82 with sigma of 0.04
 C00X-H00H
 1.93 with sigma of 0.04
 C01H-H00H
 1.83 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00X(H00X)
4.b Secondary CH2 refined with riding coordinates:
 C012(H01L,H01M), C015(H01A,H01B), C018(H01C,H01D), C01D(H01S,H01T), C01E(H01E,
 H01F), C01J(H01G,H01H), C01L(H01U,H01V), C01M(H01W,H01X), C01Q(H01J,H01K),
 C020(H02A,H02B)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C013(H013), C016(H016), C019(H019), C01A(H01O), C01B(H01P), C01C(H01Q),
 C01I(H01I), C01N(H01N), C01O(H01), C01P(H3), C01R(H01R), C01W(H4), C01X(H5),
 C01Y(H01Y), C01Z(H01Z), C021(H021), C023(H023), C024(H024), C025(H025),
 C026(H026)
4.d Tetrahedral OH refined with riding coordinates:
 O2(H2), O1(H1A)
;
_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
S001 S 0.4707(3) -0.0069(2) 0.5788(2) 0.0379(6) Uani 1 1 d . U . . .
O2 O 0.3517(8) 0.4609(6) 0.6715(6) 0.0357(17) Uani 1 1 d . U . . .
H2 H 0.3974 0.4477 0.6228 0.053 Uiso 1 1 calc R U . . .
O1 O 0.6304(8) 0.9067(7) 0.3502(5) 0.0360(17) Uani 1 1 d . U . . .
H1A H 0.5596 0.8993 0.3030 0.054 Uiso 1 1 calc R U . . .
N1 N 0.5100(9) 0.1225(7) 0.4364(6) 0.0271(17) Uani 1 1 d D U . . .
H1 H 0.556(10) 0.056(6) 0.425(5) 0.033 Uiso 1 1 d D U . . .
C1 C 0.1322(11) 0.3483(9) 0.5896(8) 0.033(2) Uani 1 1 d . U . . .
S002 S 0.5128(3) 0.4648(2) 0.4399(2) 0.0396(7) Uani 1 1 d . U . . .
F003 F 0.2824(9) 0.8087(7) 0.8966(7) 0.064(2) Uani 1 1 d . U . . .
F004 F 0.4341(9) 0.9535(8) 0.9742(6) 0.065(2) Uani 1 1 d . U . . .
F005 F 0.0052(8) 0.1906(8) 0.2658(6) 0.060(2) Uani 1 1 d . U . . .
F009 F 0.0363(8) 0.1849(10) 0.1122(6) 0.074(2) Uani 1 1 d . U . . .
F00A F 0.6787(10) 0.1604(9) 0.1084(8) 0.081(3) Uani 1 1 d . U . . .
N00B N 0.4805(10) 0.6414(7) 0.5871(6) 0.0318(18) Uani 1 1 d D U . . .
H00B H 0.384(3) 0.639(9) 0.573(5) 0.038 Uiso 1 1 d D U . . .
F00C F 0.0465(10) 0.3582(9) 0.2076(7) 0.075(2) Uani 1 1 d . U . . .
F00D F 0.2811(11) 0.9831(9) 0.8452(7) 0.077(2) Uani 1 1 d . U . . .
F00E F 0.5149(10) 0.2542(11) 0.0260(7) 0.084(3) Uani 1 1 d . U . . .
N00F N 0.5780(10) 0.3649(8) 0.7564(7) 0.039(2) Uani 1 1 d . U . . .
N00G N 0.4016(9) 0.2240(7) 0.5640(7) 0.0340(19) Uani 1 1 d D U . . .
H00G H 0.438(11) 0.295(3) 0.553(6) 0.041 Uiso 1 1 d D U . . .
N00H N 0.5671(9) 0.7074(8) 0.4515(7) 0.0346(19) Uani 1 1 d D U . . .
H00H H 0.524(11) 0.779(5) 0.457(6) 0.042 Uiso 1 1 d D U . . .
F00I F 0.8855(10) 1.0064(10) 0.7194(8) 0.087(3) Uani 1 1 d . U . . .
F00J F 0.9611(10) 0.8496(10) 0.7802(9) 0.097(3) Uani 1 1 d . U . . .
F00K F 0.8986(11) 1.0002(11) 0.8759(7) 0.100(4) Uani 1 1 d . U . . .
F00M F 0.6621(12) 0.3542(9) 0.1464(8) 0.097(3) Uani 1 1 d . U . . .
N00N N 0.3986(10) 0.7769(8) 0.2547(7) 0.039(2) Uani 1 1 d . U . . .
C00O C 0.3573(11) 0.2392(9) 0.6622(8) 0.033(2) Uani 1 1 d D U . . .
H00O H 0.2954 0.1649 0.6662 0.040 Uiso 1 1 calc R U . . .
C00P C 0.2082(12) 0.4832(10) 0.8330(9) 0.039(2) Uani 1 1 d . U . . .
H00P H 0.2461 0.5526 0.8090 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.7659(12) 0.7778(9) 0.2417(9) 0.036(2) Uani 1 1 d . U . . .
C00R C 0.1540(13) 0.2679(11) 0.8150(9) 0.040(2) Uani 1 1 d . U . . .
H00R H 0.1550 0.1871 0.7790 0.048 Uiso 1 1 calc R U . . .
C00S C 0.2058(11) 0.3681(9) 0.7765(9) 0.035(2) Uani 1 1 d . U . . .
C00T C 0.4821(13) 0.2287(11) 0.1907(9) 0.041(2) Uani 1 1 d . U . . .
C00U C 0.4483(11) 0.1733(9) 0.3501(7) 0.030(2) Uani 1 1 d D U . . .
C00V C 0.8495(12) 0.8174(9) 0.4240(8) 0.035(2) Uani 1 1 d . U . . .
C00W C 0.2613(11) 0.3551(9) 0.6738(8) 0.031(2) Uani 1 1 d . U . . .
C00X C 0.6122(12) 0.6867(9) 0.3522(8) 0.035(2) Uani 1 1 d D U . . .
H00X H 0.6704 0.6105 0.3484 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.3348(13) 0.2497(11) 0.1668(9) 0.044(2) Uani 1 1 d . U . . .
H00Y H 0.2964 0.2765 0.1050 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.3000(12) 0.1967(10) 0.3290(9) 0.040(2) Uani 1 1 d . U . . .
H00Z H 0.2379 0.1899 0.3773 0.048 Uiso 1 1 calc R U . . .
C010 C 0.9270(13) 0.9300(10) 0.4392(9) 0.042(2) Uani 1 1 d . U . . .
H010 H 0.8909 0.9944 0.4032 0.050 Uiso 1 1 calc R U . . .
C011 C 0.5401(12) 0.1901(10) 0.2793(8) 0.035(2) Uani 1 1 d . U . . .
H011 H 0.6412 0.1749 0.2930 0.043 Uiso 1 1 calc R U . . .
C012 C 0.3332(13) 0.7813(11) 0.1510(9) 0.042(2) Uani 1 1 d . U . . .
H01L H 0.2764 0.7039 0.1215 0.050 Uiso 1 1 calc R U . . .
H01M H 0.4084 0.7958 0.1094 0.050 Uiso 1 1 calc R U . . .
C013 C 0.1292(13) 0.4257(11) 0.5151(10) 0.045(3) Uani 1 1 d . U . . .
H013 H 0.2109 0.4798 0.5167 0.054 Uiso 1 1 calc R U . . .
C014 C 0.7143(11) 0.7980(9) 0.3426(8) 0.033(2) Uani 1 1 d . U . . .
C015 C 0.4886(12) 0.2496(9) 0.7497(9) 0.037(2) Uani 1 1 d . U . . .
H01A H 0.4515 0.2477 0.8137 0.044 Uiso 1 1 calc R U . . .
H01B H 0.5506 0.1776 0.7392 0.044 Uiso 1 1 calc R U . . .
C016 C 0.1004(14) 0.2846(11) 0.9060(9) 0.046(3) Uani 1 1 d . U . . .
H016 H 0.0613 0.2157 0.9298 0.055 Uiso 1 1 calc R U . . .
C017 C 0.7133(13) 0.8774(11) 0.7665(10) 0.046(2) Uani 1 1 d . U . . .
C018 C 0.7538(14) 0.5144(11) 0.8400(10) 0.049(3) Uani 1 1 d . U . . .
H01C H 0.7037 0.5934 0.8392 0.059 Uiso 1 1 calc R U . . .
H01D H 0.8417 0.5263 0.8922 0.059 Uiso 1 1 calc R U . . .
C019 C 1.0553(13) 0.9494(11) 0.5058(9) 0.042(2) Uani 1 1 d . U . . .
H019 H 1.1082 1.0263 0.5148 0.051 Uiso 1 1 calc R U . . .
C01A C 0.6723(13) 0.7906(10) 0.6847(9) 0.041(2) Uani 1 1 d . U . . .
H01O H 0.7393 0.7663 0.6402 0.049 Uiso 1 1 calc R U . . .
C01B C 0.4352(12) 0.7735(10) 0.7354(8) 0.036(2) Uani 1 1 d . U . . .
H01P H 0.3399 0.7363 0.7253 0.044 Uiso 1 1 calc R U . . .
C01C C 0.8341(13) 0.6672(10) 0.2099(9) 0.044(3) Uani 1 1 d . U . . .
H01Q H 0.8462 0.6043 0.2516 0.053 Uiso 1 1 calc R U . . .
C01D C 0.1783(13) 0.8811(11) 0.2605(10) 0.045(3) Uani 1 1 d . U . . .
H01S H 0.1870 0.9626 0.3034 0.054 Uiso 1 1 calc R U . . .
H01T H 0.0747 0.8519 0.2476 0.054 Uiso 1 1 calc R U . . .
C01E C 0.6983(12) 0.3534(11) 0.6972(9) 0.041(2) Uani 1 1 d . U . . .
H01E H 0.6611 0.3511 0.6249 0.050 Uiso 1 1 calc R U . . .
H01F H 0.7524 0.2776 0.7069 0.050 Uiso 1 1 calc R U . . .
C01F C 0.3719(15) 0.9004(11) 0.8849(11) 0.050(3) Uani 1 1 d . U . . .
C01G C 0.8604(16) 0.9366(14) 0.7855(11) 0.060(3) Uani 1 1 d . U . . .
C01H C 0.5225(11) 0.6143(10) 0.4964(9) 0.037(2) Uani 1 1 d D U . . .
C01I C 0.1041(14) 0.3997(11) 0.9610(10) 0.046(3) Uani 1 1 d . U . . .
H01I H 0.0707 0.4103 1.0239 0.055 Uiso 1 1 calc R U . . .
C01J C 0.6501(13) 0.4101(11) 0.8587(9) 0.044(3) Uani 1 1 d . U . . .
H01G H 0.7053 0.3446 0.8893 0.053 Uiso 1 1 calc R U . . .
H01H H 0.5792 0.4429 0.9019 0.053 Uiso 1 1 calc R U . . .
C01K C 0.4750(13) 0.8590(10) 0.8147(9) 0.038(2) Uani 1 1 d . U . . .
C01L C 0.4806(12) 0.6655(10) 0.2678(8) 0.038(2) Uani 1 1 d . U . . .
H01U H 0.5152 0.6344 0.2042 0.045 Uiso 1 1 calc R U . . .
H01V H 0.4142 0.6009 0.2823 0.045 Uiso 1 1 calc R U . . .
C01M C 0.2717(13) 0.7907(12) 0.3101(9) 0.044(3) Uani 1 1 d . U . . .
H01W H 0.2178 0.7106 0.3048 0.053 Uiso 1 1 calc R U . . .
H01X H 0.3046 0.8223 0.3818 0.053 Uiso 1 1 calc R U . . .
C01N C 0.0125(14) 0.4254(11) 0.4407(10) 0.052(3) Uani 1 1 d . U . . .
H01N H 0.0131 0.4793 0.3919 0.062 Uiso 1 1 calc R U . . .
C01O C 1.1072(13) 0.8576(11) 0.5593(10) 0.046(3) Uani 1 1 d . U . . .
H01 H 1.1965 0.8708 0.6047 0.055 Uiso 1 1 calc R U . . .
C01P C 0.9001(13) 0.7248(11) 0.4788(9) 0.042(2) Uani 1 1 d . U . . .
H3 H 0.8473 0.6478 0.4699 0.051 Uiso 1 1 calc R U . . .
C01Q C 0.7938(13) 0.4676(12) 0.7376(11) 0.051(3) Uani 1 1 d . U . . .
H01J H 0.7757 0.5309 0.6925 0.061 Uiso 1 1 calc R U . . .
H01K H 0.8982 0.4474 0.7440 0.061 Uiso 1 1 calc R U . . .
C01R C 0.1567(14) 0.5006(11) 0.9242(9) 0.046(3) Uani 1 1 d . U . . .
H01R H 0.1576 0.5810 0.9611 0.055 Uiso 1 1 calc R U . . .
C01S C 0.5276(12) 0.7360(9) 0.6661(8) 0.036(2) Uani 1 1 d D U . . .
C01T C 0.0820(14) 0.2406(14) 0.2058(10) 0.052(3) Uani 1 1 d . U . . .
C01U C 0.4582(12) 0.1203(9) 0.5241(8) 0.036(2) Uani 1 1 d D U . . .
C01V C 0.5813(14) 0.2507(12) 0.1177(10) 0.049(3) Uani 1 1 d . U . . .
C01W C 0.7548(12) 0.8673(10) 0.1787(9) 0.040(2) Uani 1 1 d . U . . .
H4 H 0.7094 0.9422 0.1978 0.048 Uiso 1 1 calc R U . . .
C01X C 1.0301(13) 0.7461(11) 0.5475(10) 0.046(3) Uani 1 1 d . U . . .
H5 H 1.0651 0.6837 0.5860 0.055 Uiso 1 1 calc R U . . .
C01Y C 0.0115(13) 0.2673(12) 0.5822(10) 0.051(3) Uani 1 1 d . U . . .
H01Y H 0.0095 0.2111 0.6292 0.061 Uiso 1 1 calc R U . . .
C01Z C -0.1074(14) 0.3458(13) 0.4367(11) 0.056(3) Uani 1 1 d . U . . .
H01Z H -0.1895 0.3458 0.3856 0.067 Uiso 1 1 calc R U . . .
C020 C 0.2339(14) 0.8909(12) 0.1614(10) 0.048(3) Uani 1 1 d . U . . .
H02A H 0.1521 0.8837 0.1046 0.058 Uiso 1 1 calc R U . . .
H02B H 0.2890 0.9701 0.1649 0.058 Uiso 1 1 calc R U . . .
C021 C 0.8833(15) 0.6508(12) 0.1179(11) 0.052(3) Uani 1 1 d . U . . .
H021 H 0.9248 0.5750 0.0960 0.063 Uiso 1 1 calc R U . . .
C022 C 0.2449(13) 0.2301(11) 0.2364(9) 0.046(2) Uani 1 1 d . U . . .
C023 C 0.8084(14) 0.8505(12) 0.0880(9) 0.048(3) Uani 1 1 d . U . . .
H023 H 0.8004 0.9139 0.0467 0.058 Uiso 1 1 calc R U . . .
C024 C 0.6149(14) 0.9157(11) 0.8341(9) 0.046(3) Uani 1 1 d . U . . .
H024 H 0.6432 0.9776 0.8904 0.055 Uiso 1 1 calc R U . . .
C025 C 0.8728(15) 0.7424(12) 0.0585(10) 0.052(3) Uani 1 1 d . U . . .
H025 H 0.9099 0.7311 -0.0030 0.062 Uiso 1 1 calc R U . . .
C026 C -0.1068(14) 0.2698(13) 0.5045(11) 0.058(3) Uani 1 1 d . U . . .
H026 H -0.1890 0.2153 0.5004 0.070 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 C01U 1.666(11) . ?
O2 H2 0.8400 . ?
O2 C00W 1.424(11) . ?
O1 H1A 0.8400 . ?
O1 C014 1.433(13) . ?
N1 H1 0.86(3) . ?
N1 C00U 1.416(14) . ?
N1 C01U 1.361(13) . ?
C1 C00W 1.519(15) . ?
C1 C013 1.409(18) . ?
C1 C01Y 1.399(15) . ?
S002 C01H 1.703(11) . ?
F003 C01F 1.334(14) . ?
F004 C01F 1.314(16) . ?
F005 C01T 1.330(14) . ?
F009 C01T 1.337(16) . ?
F00A C01V 1.356(16) . ?
N00B H00B 0.88(3) . ?
N00B C01H 1.351(14) . ?
N00B C01S 1.396(13) . ?
F00C C01T 1.330(17) . ?
F00D C01F 1.357(18) . ?
F00E C01V 1.313(16) . ?
N00F C015 1.482(13) . ?
N00F C01E 1.474(14) . ?
N00F C01J 1.465(16) . ?
N00G H00G 0.88(3) . ?
N00G C00O 1.450(14) . ?
N00G C01U 1.340(13) . ?
N00H H00H 0.88(3) . ?
N00H C00X 1.469(14) . ?
N00H C01H 1.350(14) . ?
F00I C01G 1.305(18) . ?
F00J C01G 1.347(19) . ?
F00K C01G 1.322(17) . ?
F00M C01V 1.324(16) . ?
N00N C012 1.458(16) . ?
N00N C01L 1.464(16) . ?
N00N C01M 1.495(15) . ?
C00O H00O 1.0000 . ?
C00O C00W 1.565(15) . ?
C00O C015 1.560(16) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.380(15) . ?
C00P C01R 1.392(17) . ?
C00Q C014 1.516(16) . ?
C00Q C01C 1.420(16) . ?
C00Q C01W 1.386(16) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.389(15) . ?
C00R C016 1.398(17) . ?
C00S C00W 1.556(15) . ?
C00T C00Y 1.386(17) . ?
C00T C011 1.371(17) . ?
C00T C01V 1.498(16) . ?
C00U C00Z 1.397(16) . ?
C00U C011 1.412(15) . ?
C00V C010 1.389(14) . ?
C00V C014 1.532(16) . ?
C00V C01P 1.387(17) . ?
C00X H00X 1.0000 . ?
C00X C014 1.563(13) . ?
C00X C01L 1.534(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C022 1.393(17) . ?
C00Z H00Z 0.9500 . ?
C00Z C022 1.388(18) . ?
C010 H010 0.9500 . ?
C010 C019 1.376(17) . ?
C011 H011 0.9500 . ?
C012 H01L 0.9900 . ?
C012 H01M 0.9900 . ?
C012 C020 1.530(18) . ?
C013 H013 0.9500 . ?
C013 C01N 1.365(18) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C016 H016 0.9500 . ?
C016 C01I 1.370(17) . ?
C017 C01A 1.361(16) . ?
C017 C01G 1.472(18) . ?
C017 C024 1.424(18) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01J 1.553(17) . ?
C018 C01Q 1.52(2) . ?
C019 H019 0.9500 . ?
C019 C01O 1.373(18) . ?
C01A H01O 0.9500 . ?
C01A C01S 1.432(16) . ?
C01B H01P 0.9500 . ?
C01B C01K 1.329(16) . ?
C01B C01S 1.398(16) . ?
C01C H01Q 0.9500 . ?
C01C C021 1.391(18) . ?
C01D H01S 0.9900 . ?
C01D H01T 0.9900 . ?
C01D C01M 1.490(19) . ?
C01D C020 1.537(18) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01E C01Q 1.507(16) . ?
C01F C01K 1.490(17) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.386(18) . ?
C01J H01G 0.9900 . ?
C01J H01H 0.9900 . ?
C01K C024 1.400(16) . ?
C01L H01U 0.9900 . ?
C01L H01V 0.9900 . ?
C01M H01W 0.9900 . ?
C01M H01X 0.9900 . ?
C01N H01N 0.9500 . ?
C01N C01Z 1.391(19) . ?
C01O H01 0.9500 . ?
C01O C01X 1.380(17) . ?
C01P H3 0.9500 . ?
C01P C01X 1.403(17) . ?
C01Q H01J 0.9900 . ?
C01Q H01K 0.9900 . ?
C01R H01R 0.9500 . ?
C01T C022 1.516(18) . ?
C01W H4 0.9500 . ?
C01W C023 1.394(17) . ?
C01X H5 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C026 1.41(2) . ?
C01Z H01Z 0.9500 . ?
C01Z C026 1.33(2) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H021 0.9500 . ?
C021 C025 1.37(2) . ?
C023 H023 0.9500 . ?
C023 C025 1.373(19) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00W O2 H2 109.5 . . ?
C014 O1 H1A 109.5 . . ?
C00U N1 H1 115(4) . . ?
C01U N1 H1 108(4) . . ?
C01U N1 C00U 129.3(9) . . ?
C013 C1 C00W 120.5(9) . . ?
C01Y C1 C00W 122.5(11) . . ?
C01Y C1 C013 116.9(11) . . ?
C01H N00B H00B 104(4) . . ?
C01H N00B C01S 130.8(9) . . ?
C01S N00B H00B 110(4) . . ?
C01E N00F C015 114.4(9) . . ?
C01J N00F C015 112.9(9) . . ?
C01J N00F C01E 104.2(9) . . ?
C00O N00G H00G 110(4) . . ?
C01U N00G H00G 118(4) . . ?
C01U N00G C00O 123.1(9) . . ?
C00X N00H H00H 108(4) . . ?
C01H N00H H00H 120(5) . . ?
C01H N00H C00X 122.6(9) . . ?
C012 N00N C01L 113.3(9) . . ?
C012 N00N C01M 103.5(9) . . ?
C01L N00N C01M 114.4(9) . . ?
N00G C00O H00O 107.9 . . ?
N00G C00O C00W 109.4(9) . . ?
N00G C00O C015 113.1(9) . . ?
C00W C00O H00O 107.9 . . ?
C015 C00O H00O 107.9 . . ?
C015 C00O C00W 110.5(8) . . ?
C00S C00P H00P 119.1 . . ?
C00S C00P C01R 121.8(10) . . ?
C01R C00P H00P 119.1 . . ?
C01C C00Q C014 120.8(10) . . ?
C01W C00Q C014 122.0(10) . . ?
C01W C00Q C01C 117.1(11) . . ?
C00S C00R H00R 119.6 . . ?
C00S C00R C016 120.8(11) . . ?
C016 C00R H00R 119.6 . . ?
C00P C00S C00R 117.8(10) . . ?
C00P C00S C00W 119.4(9) . . ?
C00R C00S C00W 122.7(9) . . ?
C00Y C00T C01V 118.8(11) . . ?
C011 C00T C00Y 122.2(10) . . ?
C011 C00T C01V 119.0(11) . . ?
C00Z C00U N1 122.8(9) . . ?
C00Z C00U C011 119.6(10) . . ?
C011 C00U N1 117.4(9) . . ?
C010 C00V C014 118.1(10) . . ?
C01P C00V C010 119.6(11) . . ?
C01P C00V C014 122.2(9) . . ?
O2 C00W C1 108.9(8) . . ?
O2 C00W C00O 107.5(8) . . ?
O2 C00W C00S 108.8(8) . . ?
C1 C00W C00O 112.0(8) . . ?
C1 C00W C00S 109.6(8) . . ?
C00S C00W C00O 109.9(9) . . ?
N00H C00X H00X 107.9 . . ?
N00H C00X C014 108.5(8) . . ?
N00H C00X C01L 111.8(9) . . ?
C014 C00X H00X 107.9 . . ?
C01L C00X H00X 107.9 . . ?
C01L C00X C014 112.6(9) . . ?
C00T C00Y H00Y 121.1 . . ?
C00T C00Y C022 117.8(11) . . ?
C022 C00Y H00Y 121.1 . . ?
C00U C00Z H00Z 120.5 . . ?
C022 C00Z C00U 119.0(10) . . ?
C022 C00Z H00Z 120.5 . . ?
C00V C010 H010 119.6 . . ?
C019 C010 C00V 120.7(12) . . ?
C019 C010 H010 119.6 . . ?
C00T C011 C00U 119.4(11) . . ?
C00T C011 H011 120.3 . . ?
C00U C011 H011 120.3 . . ?
N00N C012 H01L 111.3 . . ?
N00N C012 H01M 111.3 . . ?
N00N C012 C020 102.4(9) . . ?
H01L C012 H01M 109.2 . . ?
C020 C012 H01L 111.3 . . ?
C020 C012 H01M 111.3 . . ?
C1 C013 H013 119.0 . . ?
C01N C013 C1 122.0(11) . . ?
C01N C013 H013 119.0 . . ?
O1 C014 C00Q 109.7(9) . . ?
O1 C014 C00V 108.8(8) . . ?
O1 C014 C00X 107.3(8) . . ?
C00Q C014 C00V 107.8(8) . . ?
C00Q C014 C00X 109.8(8) . . ?
C00V C014 C00X 113.4(9) . . ?
N00F C015 C00O 111.7(9) . . ?
N00F C015 H01A 109.3 . . ?
N00F C015 H01B 109.3 . . ?
C00O C015 H01A 109.3 . . ?
C00O C015 H01B 109.3 . . ?
H01A C015 H01B 107.9 . . ?
C00R C016 H016 119.8 . . ?
C01I C016 C00R 120.4(11) . . ?
C01I C016 H016 119.8 . . ?
C01A C017 C01G 120.3(12) . . ?
C01A C017 C024 121.4(10) . . ?
C024 C017 C01G 118.3(11) . . ?
H01C C018 H01D 109.0 . . ?
C01J C018 H01C 111.0 . . ?
C01J C018 H01D 111.0 . . ?
C01Q C018 H01C 111.0 . . ?
C01Q C018 H01D 111.0 . . ?
C01Q C018 C01J 103.7(10) . . ?
C010 C019 H019 120.0 . . ?
C01O C019 C010 120.1(10) . . ?
C01O C019 H019 120.0 . . ?
C017 C01A H01O 120.2 . . ?
C017 C01A C01S 119.6(11) . . ?
C01S C01A H01O 120.2 . . ?
C01K C01B H01P 118.6 . . ?
C01K C01B C01S 122.8(10) . . ?
C01S C01B H01P 118.6 . . ?
C00Q C01C H01Q 119.9 . . ?
C021 C01C C00Q 120.3(12) . . ?
C021 C01C H01Q 119.9 . . ?
H01S C01D H01T 108.7 . . ?
C01M C01D H01S 110.5 . . ?
C01M C01D H01T 110.5 . . ?
C01M C01D C020 106.1(10) . . ?
C020 C01D H01S 110.5 . . ?
C020 C01D H01T 110.5 . . ?
N00F C01E H01E 111.0 . . ?
N00F C01E H01F 111.0 . . ?
N00F C01E C01Q 103.8(9) . . ?
H01E C01E H01F 109.0 . . ?
C01Q C01E H01E 111.0 . . ?
C01Q C01E H01F 111.0 . . ?
F003 C01F F00D 104.1(11) . . ?
F003 C01F C01K 112.3(9) . . ?
F004 C01F F003 108.3(11) . . ?
F004 C01F F00D 107.1(10) . . ?
F004 C01F C01K 114.8(11) . . ?
F00D C01F C01K 109.5(12) . . ?
F00I C01G F00J 104.2(13) . . ?
F00I C01G F00K 108.4(12) . . ?
F00I C01G C017 114.4(13) . . ?
F00J C01G C017 109.8(11) . . ?
F00K C01G F00J 103.9(13) . . ?
F00K C01G C017 115.0(12) . . ?
N00B C01H S002 119.4(8) . . ?
N00H C01H S002 121.7(8) . . ?
N00H C01H N00B 118.9(9) . . ?
C016 C01I H01I 120.2 . . ?
C016 C01I C01R 119.5(12) . . ?
C01R C01I H01I 120.2 . . ?
N00F C01J C018 101.3(10) . . ?
N00F C01J H01G 111.5 . . ?
N00F C01J H01H 111.5 . . ?
C018 C01J H01G 111.5 . . ?
C018 C01J H01H 111.5 . . ?
H01G C01J H01H 109.3 . . ?
C01B C01K C01F 121.4(10) . . ?
C01B C01K C024 121.1(11) . . ?
C024 C01K C01F 117.5(10) . . ?
N00N C01L C00X 113.5(8) . . ?
N00N C01L H01U 108.9 . . ?
N00N C01L H01V 108.9 . . ?
C00X C01L H01U 108.9 . . ?
C00X C01L H01V 108.9 . . ?
H01U C01L H01V 107.7 . . ?
N00N C01M H01W 110.8 . . ?
N00N C01M H01X 110.8 . . ?
C01D C01M N00N 104.8(10) . . ?
C01D C01M H01W 110.8 . . ?
C01D C01M H01X 110.8 . . ?
H01W C01M H01X 108.9 . . ?
C013 C01N H01N 120.1 . . ?
C013 C01N C01Z 119.7(14) . . ?
C01Z C01N H01N 120.1 . . ?
C019 C01O H01 119.9 . . ?
C019 C01O C01X 120.2(11) . . ?
C01X C01O H01 119.9 . . ?
C00V C01P H3 120.4 . . ?
C00V C01P C01X 119.2(10) . . ?
C01X C01P H3 120.4 . . ?
C018 C01Q H01J 110.5 . . ?
C018 C01Q H01K 110.5 . . ?
C01E C01Q C018 106.1(10) . . ?
C01E C01Q H01J 110.5 . . ?
C01E C01Q H01K 110.5 . . ?
H01J C01Q H01K 108.7 . . ?
C00P C01R H01R 120.2 . . ?
C01I C01R C00P 119.6(11) . . ?
C01I C01R H01R 120.2 . . ?
N00B C01S C01A 122.8(10) . . ?
N00B C01S C01B 119.5(9) . . ?
C01B C01S C01A 117.5(10) . . ?
F005 C01T F009 107.5(10) . . ?
F005 C01T F00C 107.6(11) . . ?
F005 C01T C022 112.2(11) . . ?
F009 C01T C022 111.6(11) . . ?
F00C C01T F009 106.4(11) . . ?
F00C C01T C022 111.2(11) . . ?
N1 C01U S001 119.9(8) . . ?
N00G C01U S001 122.8(8) . . ?
N00G C01U N1 117.3(9) . . ?
F00A C01V C00T 111.9(11) . . ?
F00E C01V F00A 104.8(11) . . ?
F00E C01V F00M 107.3(11) . . ?
F00E C01V C00T 114.7(11) . . ?
F00M C01V F00A 104.8(11) . . ?
F00M C01V C00T 112.5(10) . . ?
C00Q C01W H4 119.1 . . ?
C00Q C01W C023 121.8(11) . . ?
C023 C01W H4 119.1 . . ?
C01O C01X C01P 120.2(11) . . ?
C01O C01X H5 119.9 . . ?
C01P C01X H5 119.9 . . ?
C1 C01Y H01Y 120.3 . . ?
C1 C01Y C026 119.3(14) . . ?
C026 C01Y H01Y 120.3 . . ?
C01N C01Z H01Z 120.1 . . ?
C026 C01Z C01N 119.8(14) . . ?
C026 C01Z H01Z 120.1 . . ?
C012 C020 C01D 103.0(10) . . ?
C012 C020 H02A 111.2 . . ?
C012 C020 H02B 111.2 . . ?
C01D C020 H02A 111.2 . . ?
C01D C020 H02B 111.2 . . ?
H02A C020 H02B 109.1 . . ?
C01C C021 H021 119.6 . . ?
C025 C021 C01C 120.9(12) . . ?
C025 C021 H021 119.6 . . ?
C00Y C022 C01T 117.6(11) . . ?
C00Z C022 C00Y 121.9(11) . . ?
C00Z C022 C01T 120.4(11) . . ?
C01W C023 H023 120.0 . . ?
C025 C023 C01W 119.9(12) . . ?
C025 C023 H023 120.0 . . ?
C017 C024 H024 121.2 . . ?
C01K C024 C017 117.6(10) . . ?
C01K C024 H024 121.2 . . ?
C021 C025 C023 120.0(11) . . ?
C021 C025 H025 120.0 . . ?
C023 C025 H025 120.0 . . ?
C01Y C026 H026 118.9 . . ?
C01Z C026 C01Y 122.2(12) . . ?
C01Z C026 H026 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C00U C00Z C022 -171.1(10) . . . . ?
N1 C00U C011 C00T 174.3(9) . . . . ?
C1 C013 C01N C01Z -0.7(19) . . . . ?
C1 C01Y C026 C01Z 0.8(19) . . . . ?
F003 C01F C01K C01B 35.2(18) . . . . ?
F003 C01F C01K C024 -146.3(12) . . . . ?
F004 C01F C01K C01B 159.5(12) . . . . ?
F004 C01F C01K C024 -21.9(17) . . . . ?
F005 C01T C022 C00Y 164.1(11) . . . . ?
F005 C01T C022 C00Z -13.2(17) . . . . ?
F009 C01T C022 C00Y 43.3(16) . . . . ?
F009 C01T C022 C00Z -133.9(12) . . . . ?
F00C C01T C022 C00Y -75.3(14) . . . . ?
F00C C01T C022 C00Z 107.4(13) . . . . ?
F00D C01F C01K C01B -80.0(14) . . . . ?
F00D C01F C01K C024 98.6(14) . . . . ?
N00F C01E C01Q C018 19.4(14) . . . . ?
N00G C00O C00W O2 -65.0(10) . . . . ?
N00G C00O C00W C1 54.7(10) . . . . ?
N00G C00O C00W C00S 176.8(8) . . . . ?
N00G C00O C015 N00F 67.0(11) . . . . ?
N00H C00X C014 O1 -62.2(11) . . . . ?
N00H C00X C014 C00Q 178.6(9) . . . . ?
N00H C00X C014 C00V 58.0(11) . . . . ?
N00H C00X C01L N00N 70.6(11) . . . . ?
N00N C012 C020 C01D -35.8(11) . . . . ?
C00O N00G C01U S001 5.4(14) . . . . ?
C00O N00G C01U N1 -173.0(9) . . . . ?
C00P C00S C00W O2 19.7(14) . . . . ?
C00P C00S C00W C1 -99.3(11) . . . . ?
C00P C00S C00W C00O 137.1(10) . . . . ?
C00Q C01C C021 C025 3(2) . . . . ?
C00Q C01W C023 C025 0.8(18) . . . . ?
C00R C00S C00W O2 -159.8(10) . . . . ?
C00R C00S C00W C1 81.2(13) . . . . ?
C00R C00S C00W C00O -42.4(14) . . . . ?
C00R C016 C01I C01R 2(2) . . . . ?
C00S C00P C01R C01I 1.4(19) . . . . ?
C00S C00R C016 C01I -2.9(19) . . . . ?
C00T C00Y C022 C00Z 3.2(18) . . . . ?
C00T C00Y C022 C01T -174.0(11) . . . . ?
C00U N1 C01U S001 138.5(9) . . . . ?
C00U N1 C01U N00G -43.0(14) . . . . ?
C00U C00Z C022 C00Y -4.8(17) . . . . ?
C00U C00Z C022 C01T 172.4(11) . . . . ?
C00V C010 C019 C01O -1.0(18) . . . . ?
C00V C01P C01X C01O -0.7(19) . . . . ?
C00W C1 C013 C01N -177.4(11) . . . . ?
C00W C1 C01Y C026 177.4(10) . . . . ?
C00W C00O C015 N00F -56.2(11) . . . . ?
C00X N00H C01H S002 -0.9(15) . . . . ?
C00X N00H C01H N00B -178.9(10) . . . . ?
C00Y C00T C011 C00U -1.3(16) . . . . ?
C00Y C00T C01V F00A -137.8(12) . . . . ?
C00Y C00T C01V F00E -18.5(17) . . . . ?
C00Y C00T C01V F00M 104.5(14) . . . . ?
C00Z C00U C011 C00T -0.3(15) . . . . ?
C010 C00V C014 O1 -44.1(13) . . . . ?
C010 C00V C014 C00Q 74.8(12) . . . . ?
C010 C00V C014 C00X -163.5(10) . . . . ?
C010 C00V C01P C01X -1.0(17) . . . . ?
C010 C019 C01O C01X -0.8(19) . . . . ?
C011 C00T C00Y C022 -0.1(17) . . . . ?
C011 C00T C01V F00A 43.1(15) . . . . ?
C011 C00T C01V F00E 162.3(11) . . . . ?
C011 C00T C01V F00M -74.6(16) . . . . ?
C011 C00U C00Z C022 3.3(15) . . . . ?
C012 N00N C01L C00X 147.7(9) . . . . ?
C012 N00N C01M C01D -37.7(11) . . . . ?
C013 C1 C00W O2 10.5(13) . . . . ?
C013 C1 C00W C00O -108.2(11) . . . . ?
C013 C1 C00W C00S 129.4(10) . . . . ?
C013 C1 C01Y C026 -2.1(16) . . . . ?
C013 C01N C01Z C026 -1(2) . . . . ?
C014 C00Q C01C C021 -178.8(11) . . . . ?
C014 C00Q C01W C023 177.0(11) . . . . ?
C014 C00V C010 C019 -175.1(10) . . . . ?
C014 C00V C01P C01X 175.8(10) . . . . ?
C014 C00X C01L N00N -51.8(12) . . . . ?
C015 N00F C01E C01Q -165.1(11) . . . . ?
C015 N00F C01J C018 170.5(9) . . . . ?
C015 C00O C00W O2 60.3(11) . . . . ?
C015 C00O C00W C1 179.9(8) . . . . ?
C015 C00O C00W C00S -57.9(10) . . . . ?
C016 C00R C00S C00P 2.7(18) . . . . ?
C016 C00R C00S C00W -177.8(11) . . . . ?
C016 C01I C01R C00P -1.4(19) . . . . ?
C017 C01A C01S N00B -176.2(11) . . . . ?
C017 C01A C01S C01B -1.3(17) . . . . ?
C019 C01O C01X C01P 2(2) . . . . ?
C01A C017 C01G F00I 66.4(19) . . . . ?
C01A C017 C01G F00J -50.3(18) . . . . ?
C01A C017 C01G F00K -167.1(14) . . . . ?
C01A C017 C024 C01K 1.3(19) . . . . ?
C01B C01K C024 C017 -0.7(19) . . . . ?
C01C C00Q C014 O1 -171.3(9) . . . . ?
C01C C00Q C014 C00V 70.4(12) . . . . ?
C01C C00Q C014 C00X -53.6(14) . . . . ?
C01C C00Q C01W C023 -0.2(17) . . . . ?
C01C C021 C025 C023 -2(2) . . . . ?
C01E N00F C015 C00O -90.3(12) . . . . ?
C01E N00F C01J C018 45.8(11) . . . . ?
C01F C01K C024 C017 -179.3(12) . . . . ?
C01G C017 C01A C01S -178.6(12) . . . . ?
C01G C017 C024 C01K 179.7(13) . . . . ?
C01H N00B C01S C01A -28.9(19) . . . . ?
C01H N00B C01S C01B 156.3(12) . . . . ?
C01H N00H C00X C014 -156.7(10) . . . . ?
C01H N00H C00X C01L 78.5(13) . . . . ?
C01J N00F C015 C00O 150.8(9) . . . . ?
C01J N00F C01E C01Q -41.4(12) . . . . ?
C01J C018 C01Q C01E 8.0(14) . . . . ?
C01K C01B C01S N00B 177.0(11) . . . . ?
C01K C01B C01S C01A 2.0(17) . . . . ?
C01L N00N C012 C020 170.0(9) . . . . ?
C01L N00N C01M C01D -161.4(9) . . . . ?
C01L C00X C014 O1 62.1(11) . . . . ?
C01L C00X C014 C00Q -57.1(12) . . . . ?
C01L C00X C014 C00V -177.7(9) . . . . ?
C01M N00N C012 C020 45.6(11) . . . . ?
C01M N00N C01L C00X -94.0(11) . . . . ?
C01M C01D C020 C012 12.8(12) . . . . ?
C01N C01Z C026 C01Y 1(2) . . . . ?
C01P C00V C010 C019 1.9(17) . . . . ?
C01P C00V C014 O1 139.0(10) . . . . ?
C01P C00V C014 C00Q -102.1(11) . . . . ?
C01P C00V C014 C00X 19.6(14) . . . . ?
C01Q C018 C01J N00F -32.5(12) . . . . ?
C01R C00P C00S C00R -2.0(18) . . . . ?
C01R C00P C00S C00W 178.5(11) . . . . ?
C01S N00B C01H S002 150.2(10) . . . . ?
C01S N00B C01H N00H -31.8(18) . . . . ?
C01S C01B C01K C01F 177.6(11) . . . . ?
C01S C01B C01K C024 -0.9(19) . . . . ?
C01U N1 C00U C00Z -20.8(14) . . . . ?
C01U N1 C00U C011 164.8(9) . . . . ?
C01U N00G C00O C00W -165.8(9) . . . . ?
C01U N00G C00O C015 70.5(12) . . . . ?
C01V C00T C00Y C022 -179.2(11) . . . . ?
C01V C00T C011 C00U 177.8(10) . . . . ?
C01W C00Q C014 O1 11.6(13) . . . . ?
C01W C00Q C014 C00V -106.7(11) . . . . ?
C01W C00Q C014 C00X 129.3(11) . . . . ?
C01W C00Q C01C C021 -1.6(17) . . . . ?
C01W C023 C025 C021 0.4(19) . . . . ?
C01Y C1 C00W O2 -169.0(9) . . . . ?
C01Y C1 C00W C00O 72.3(12) . . . . ?
C01Y C1 C00W C00S -50.1(13) . . . . ?
C01Y C1 C013 C01N 2.1(17) . . . . ?
C020 C01D C01M N00N 14.3(12) . . . . ?
C024 C017 C01A C01S -0.3(19) . . . . ?
C024 C017 C01G F00I -112.0(15) . . . . ?
C024 C017 C01G F00J 131.3(13) . . . . ?
C024 C017 C01G F00K 15(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
