# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_sf20170710
_database_code_depnum_ccdc_archive 'CCDC 1577462'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2017-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H30 F3 N O4 S'
_chemical_formula_sum            'C41 H30 F3 N O4 S'
_chemical_formula_weight         689.72
_chemical_absolute_configuration rmad
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
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                   12.0584(9)
_cell_length_b                   33.163(2)
_cell_length_c                   9.3861(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3753.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.979
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0777 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.9067. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.818
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6149
_reflns_number_total             8151
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      0.975
_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)+(0.0999P)²+0.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.50627(11) 0.60492(3) 0.35542(11) 0.0662(3) Uani 1 1 d . . . . .
F1 F 0.3010(5) 0.6055(3) 0.2931(5) 0.179(3) Uani 1 1 d . . . . .
F2 F 0.3759(7) 0.54782(18) 0.2825(6) 0.222(4) Uani 1 1 d . . . . .
F3 F 0.4088(5) 0.59077(16) 0.1203(4) 0.1454(17) Uani 1 1 d . . . . .
O1 O 0.4803(2) 0.72931(8) 1.1081(3) 0.0574(7) Uani 1 1 d . . . . .
O2 O 0.4852(2) 0.58763(7) 0.5072(3) 0.0487(6) Uani 1 1 d . . . . .
O3 O 0.6007(4) 0.58548(18) 0.3039(5) 0.1201(16) Uani 1 1 d . . . . .
O4 O 0.4990(5) 0.64647(11) 0.3522(4) 0.1145(16) Uani 1 1 d . . . . .
N1 N 0.8226(2) 0.71533(8) 0.7324(3) 0.0400(6) Uani 1 1 d . . . . .
H1 H 0.885530 0.722412 0.767531 0.048 Uiso 1 1 calc R . . . .
C1 C 0.6217(3) 0.63666(9) 0.6860(3) 0.0339(7) Uani 1 1 d . . . . .
H1A H 0.641792 0.621274 0.600683 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6845(3) 0.61812(9) 0.8155(3) 0.0335(6) Uani 1 1 d . . . . .
H2 H 0.643419 0.626772 0.900252 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8026(3) 0.64023(9) 0.8248(4) 0.0362(7) Uani 1 1 d . . . . .
C4 C 0.7712(3) 0.67846(9) 0.7495(3) 0.0344(7) Uani 1 1 d . . . . .
C5 C 0.6756(3) 0.67756(9) 0.6762(3) 0.0339(7) Uani 1 1 d . . . . .
C6 C 0.6600(3) 0.71604(9) 0.6083(3) 0.0365(7) Uani 1 1 d . . . . .
C7 C 0.7543(3) 0.73864(9) 0.6485(4) 0.0393(7) Uani 1 1 d . . . . .
C8 C 0.7674(3) 0.77887(10) 0.6037(4) 0.0509(9) Uani 1 1 d . . . . .
H8 H 0.830279 0.793625 0.627676 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6844(4) 0.79548(11) 0.5236(4) 0.0581(10) Uani 1 1 d . . . . .
H9 H 0.690458 0.822227 0.494862 0.070 Uiso 1 1 calc R . . . .
C10 C 0.5912(4) 0.77343(12) 0.4839(4) 0.0561(10) Uani 1 1 d . . . . .
H10 H 0.536685 0.785652 0.428712 0.067 Uiso 1 1 calc R . . . .
C11 C 0.5782(3) 0.73377(11) 0.5250(4) 0.0462(8) Uani 1 1 d . . . . .
H11 H 0.515965 0.719183 0.497413 0.055 Uiso 1 1 calc R . . . .
C12 C 0.4965(3) 0.63531(8) 0.7023(3) 0.0356(7) Uani 1 1 d . . . . .
C13 C 0.4329(3) 0.61157(9) 0.6166(4) 0.0380(7) Uani 1 1 d . . . . .
C14 C 0.3182(3) 0.60579(10) 0.6297(4) 0.0456(8) Uani 1 1 d . . . . .
H14 H 0.280038 0.589057 0.567117 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2651(3) 0.62513(11) 0.7353(4) 0.0473(9) Uani 1 1 d . . . . .
H15 H 0.189344 0.621176 0.747427 0.057 Uiso 1 1 calc R . . . .
C16 C 0.3221(3) 0.65125(10) 0.8279(4) 0.0425(8) Uani 1 1 d . . . . .
C17 C 0.2671(3) 0.67223(14) 0.9375(5) 0.0618(11) Uani 1 1 d . . . . .
H17 H 0.191168 0.668491 0.948779 0.074 Uiso 1 1 calc R . . . .
C18 C 0.3203(3) 0.69749(14) 1.0265(5) 0.0621(11) Uani 1 1 d . . . . .
H18 H 0.281332 0.711155 1.097048 0.075 Uiso 1 1 calc R . . . .
C19 C 0.4352(3) 0.70302(10) 1.0119(4) 0.0447(8) Uani 1 1 d . . . . .
C20 C 0.4924(3) 0.68361(9) 0.9074(3) 0.0394(7) Uani 1 1 d . . . . .
H20 H 0.568194 0.688020 0.898336 0.047 Uiso 1 1 calc R . . . .
C21 C 0.4386(3) 0.65678(9) 0.8120(4) 0.0367(7) Uani 1 1 d . . . . .
C22 C 0.5983(4) 0.73263(16) 1.1104(6) 0.0781(15) Uani 1 1 d . . . . .
H22A H 0.623636 0.743515 1.021384 0.117 Uiso 1 1 calc GR . . . .
H22B H 0.630301 0.706433 1.124618 0.117 Uiso 1 1 calc GR . . . .
H22C H 0.620278 0.750168 1.186686 0.117 Uiso 1 1 calc GR . . . .
C23 C 0.3899(8) 0.5850(3) 0.2556(7) 0.120(3) Uani 1 1 d . . . . .
C24 C 0.6833(3) 0.57218(9) 0.8188(4) 0.0429(8) Uani 1 1 d . . . . .
C25 C 0.6562(5) 0.55254(13) 0.9396(5) 0.0778(15) Uani 1 1 d . . . . .
H25 H 0.639883 0.567396 1.021000 0.093 Uiso 1 1 calc R . . . .
C26 C 0.6519(7) 0.51066(15) 0.9458(7) 0.116(3) Uani 1 1 d . . . . .
H26 H 0.635248 0.498142 1.031870 0.140 Uiso 1 1 calc R . . . .
C27 C 0.6710(6) 0.48831(14) 0.8318(8) 0.106(2) Uani 1 1 d . . . . .
H27 H 0.664984 0.460381 0.836386 0.128 Uiso 1 1 calc R . . . .
C28 C 0.6999(5) 0.50702(13) 0.7059(6) 0.0862(16) Uani 1 1 d . . . . .
H28 H 0.716282 0.491590 0.625915 0.103 Uiso 1 1 calc R . . . .
C29 C 0.7048(4) 0.54916(11) 0.6981(5) 0.0605(11) Uani 1 1 d . . . . .
H29 H 0.722398 0.561705 0.612440 0.073 Uiso 1 1 calc R . . . .
C30 C 0.8907(3) 0.61586(10) 0.7437(4) 0.0428(8) Uani 1 1 d . . . . .
C31 C 0.9444(3) 0.58395(12) 0.8105(5) 0.0566(10) Uani 1 1 d . . . . .
H31 H 0.932280 0.579067 0.906762 0.068 Uiso 1 1 calc R . . . .
C32 C 1.0153(4) 0.55966(12) 0.7351(6) 0.0710(13) Uani 1 1 d . . . . .
H32 H 1.051001 0.538443 0.780900 0.085 Uiso 1 1 calc R . . . .
C33 C 1.0341(4) 0.56625(15) 0.5937(7) 0.0758(15) Uani 1 1 d . . . . .
H33 H 1.080440 0.549057 0.542856 0.091 Uiso 1 1 calc R . . . .
C34 C 0.9846(4) 0.59821(16) 0.5265(5) 0.0732(13) Uani 1 1 d . . . . .
H34 H 0.999240 0.603192 0.430847 0.088 Uiso 1 1 calc R . . . .
C35 C 0.9127(3) 0.62317(12) 0.6010(4) 0.0520(9) Uani 1 1 d . . . . .
H35 H 0.879192 0.644849 0.555187 0.062 Uiso 1 1 calc R . . . .
C36 C 0.8415(3) 0.64978(10) 0.9773(4) 0.0421(8) Uani 1 1 d . . . . .
C37 C 0.7802(4) 0.64290(15) 1.0985(5) 0.0676(12) Uani 1 1 d . . . . .
H37 H 0.713364 0.629011 1.091897 0.081 Uiso 1 1 calc R . . . .
C38 C 0.8166(5) 0.6564(2) 1.2308(5) 0.0935(19) Uani 1 1 d . . . . .
H38 H 0.773566 0.651768 1.311346 0.112 Uiso 1 1 calc R . . . .
C39 C 0.9148(5) 0.67629(19) 1.2430(5) 0.0852(16) Uani 1 1 d . . . . .
H39 H 0.938818 0.685134 1.331862 0.102 Uiso 1 1 calc R . . . .
C40 C 0.9772(5) 0.68318(18) 1.1267(5) 0.0871(17) Uani 1 1 d . . . . .
H40 H 1.044323 0.696776 1.134926 0.104 Uiso 1 1 calc R . . . .
C41 C 0.9407(4) 0.66981(16) 0.9933(5) 0.0676(12) Uani 1 1 d . . . . .
H41 H 0.984522 0.674567 0.913503 0.081 Uiso 1 1 calc R . . . .


_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 O2 1.557(3) . ?
S1 O3 1.395(5) . ?
S1 O4 1.381(4) . ?
S1 C23 1.812(8) . ?
F1 C23 1.316(10) . ?
F2 C23 1.270(10) . ?
F3 C23 1.305(8) . ?
O1 C19 1.368(4) . ?
O1 C22 1.427(5) . ?
O2 C13 1.443(4) . ?
N1 H1 0.8600 . ?
N1 C4 1.380(4) . ?
N1 C7 1.377(4) . ?
C1 H1A 0.9800 . ?
C1 C2 1.559(4) . ?
C1 C5 1.507(4) . ?
C1 C12 1.519(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.604(4) . ?
C2 C24 1.524(4) . ?
C3 C4 1.500(4) . ?
C3 C30 1.536(5) . ?
C3 C36 1.539(5) . ?
C4 C5 1.343(4) . ?
C5 C6 1.439(4) . ?
C6 C7 1.413(5) . ?
C6 C11 1.389(5) . ?
C7 C8 1.408(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(4) . ?
C12 C21 1.433(5) . ?
C13 C14 1.401(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.343(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(5) . ?
C16 C17 1.408(5) . ?
C16 C21 1.424(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.346(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(5) . ?
C19 C20 1.361(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.420(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.348(6) . ?
C24 C29 1.390(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.322(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.401(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(5) . ?
C30 C35 1.386(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(6) . ?
C36 C41 1.377(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.345(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(6) . ?
C41 H41 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
O2 S1 C23 102.3(3) . . ?
O3 S1 O2 106.2(2) . . ?
O3 S1 C23 106.6(4) . . ?
O4 S1 O2 112.16(18) . . ?
O4 S1 O3 120.4(4) . . ?
O4 S1 C23 107.6(4) . . ?
C19 O1 C22 117.1(3) . . ?
C13 O2 S1 121.3(2) . . ?
C4 N1 H1 126.4 . . ?
C7 N1 H1 126.4 . . ?
C7 N1 C4 107.2(3) . . ?
C2 C1 H1A 108.2 . . ?
C5 C1 H1A 108.2 . . ?
C5 C1 C2 101.2(2) . . ?
C5 C1 C12 117.5(3) . . ?
C12 C1 H1A 108.2 . . ?
C12 C1 C2 113.2(3) . . ?
C1 C2 H2 105.8 . . ?
C1 C2 C3 107.0(2) . . ?
C3 C2 H2 105.8 . . ?
C24 C2 C1 113.9(3) . . ?
C24 C2 H2 105.8 . . ?
C24 C2 C3 117.7(3) . . ?
C4 C3 C2 97.9(2) . . ?
C4 C3 C30 112.7(3) . . ?
C4 C3 C36 109.9(3) . . ?
C30 C3 C2 110.3(2) . . ?
C30 C3 C36 111.0(3) . . ?
C36 C3 C2 114.5(3) . . ?
N1 C4 C3 133.6(3) . . ?
C5 C4 N1 110.2(3) . . ?
C5 C4 C3 116.1(3) . . ?
C4 C5 C1 111.0(3) . . ?
C4 C5 C6 108.6(3) . . ?
C6 C5 C1 140.3(3) . . ?
C7 C6 C5 104.3(3) . . ?
C11 C6 C5 135.8(3) . . ?
C11 C6 C7 119.8(3) . . ?
N1 C7 C6 109.6(3) . . ?
N1 C7 C8 129.5(3) . . ?
C8 C7 C6 120.9(3) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 120.6 . . ?
C10 C11 C6 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C1 121.2(3) . . ?
C13 C12 C21 115.9(3) . . ?
C21 C12 C1 122.8(3) . . ?
C12 C13 O2 119.5(3) . . ?
C12 C13 C14 125.7(3) . . ?
C14 C13 O2 114.7(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C21 119.8(3) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 C21 118.5(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
O1 C19 C18 114.3(3) . . ?
C20 C19 O1 125.1(3) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C12 119.4(3) . . ?
C20 C21 C12 122.8(3) . . ?
C20 C21 C16 117.7(3) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 S1 107.7(5) . . ?
F2 C23 S1 110.7(6) . . ?
F2 C23 F1 109.9(9) . . ?
F2 C23 F3 111.0(7) . . ?
F3 C23 S1 108.3(6) . . ?
F3 C23 F1 109.1(8) . . ?
C25 C24 C2 120.1(3) . . ?
C25 C24 C29 117.7(3) . . ?
C29 C24 C2 122.1(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C3 120.0(3) . . ?
C35 C30 C3 121.3(3) . . ?
C35 C30 C31 118.6(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.1(4) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C3 124.9(3) . . ?
C41 C36 C3 117.7(3) . . ?
C41 C36 C37 117.2(4) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 121.6(4) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?

_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 0.515 14.0 0.6 ?
2 0.000 0.500 0.191 251.1 67.9 ?
3 0.171 0.241 0.289 14.7 0.0 ?
4 0.500 1.000 0.809 251.1 67.9 ?
5 0.329 0.741 0.711 14.7 0.0 ?
6 0.500 0.500 0.485 14.0 0.6 ?
7 0.671 0.259 0.711 14.7 0.0 ?
8 0.829 0.759 0.289 14.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
