# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_20151103PYXC1_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1457060'
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 F N2 O2 S'
_chemical_formula_weight         374.46
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   9.6264(4)
_cell_length_b                   9.6264(4)
_cell_length_c                   42.6146(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3949.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23684
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             6527
_reflns_number_gt                5054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    0.866

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.4827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
#_chemical_absolute_configuration  ?
_refine_ls_number_reflns         6527
_refine_ls_number_parameters     477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7608(8) 0.0193(9) 0.54724(18) 0.112(3) Uani 1 1 d . . . . .
H1A H 0.7105 0.0435 0.5286 0.168 Uiso 1 1 calc R U . . .
H1B H 0.7283 0.0749 0.5644 0.168 Uiso 1 1 calc R U . . .
H1C H 0.7463 -0.0772 0.5519 0.168 Uiso 1 1 calc R U . . .
C2 C 0.9924(8) 0.0066(8) 0.57252(19) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.9715 -0.0879 0.5779 0.169 Uiso 1 1 calc R U . . .
H2B H 0.9633 0.0669 0.5892 0.169 Uiso 1 1 calc R U . . .
H2C H 1.0907 0.0163 0.5693 0.169 Uiso 1 1 calc R U . . .
C3 C 0.9692(12) -0.0269(9) 0.51417(17) 0.152(5) Uani 1 1 d . . . . .
H3A H 0.9772 -0.1244 0.5186 0.227 Uiso 1 1 calc R U . . .
H3B H 1.0589 0.0097 0.5088 0.227 Uiso 1 1 calc R U . . .
H3C H 0.9066 -0.0133 0.4969 0.227 Uiso 1 1 calc R U . . .
C4 C 0.9151(6) 0.0458(6) 0.54216(13) 0.0700(16) Uani 1 1 d . . . . .
C5 C 0.9059(5) 0.3522(5) 0.48090(11) 0.0478(11) Uani 1 1 d . . . . .
H5 H 0.9840 0.4035 0.4900 0.057 Uiso 1 1 calc R U . . .
C6 C 0.9600(5) 0.2754(5) 0.45194(11) 0.0442(11) Uani 1 1 d . . . . .
C7 C 1.0840(5) 0.3146(5) 0.43841(12) 0.0543(12) Uani 1 1 d . . . . .
H7 H 1.1340 0.3887 0.4467 0.065 Uiso 1 1 calc R U . . .
C8 C 1.1340(6) 0.2447(7) 0.41268(13) 0.0688(15) Uani 1 1 d . . . . .
H8 H 1.2171 0.2723 0.4035 0.083 Uiso 1 1 calc R U . . .
C9 C 1.0618(7) 0.1340(7) 0.40045(14) 0.0768(18) Uani 1 1 d . . . . .
H9 H 1.0973 0.0852 0.3834 0.092 Uiso 1 1 calc R U . . .
C10 C 0.9388(7) 0.0963(6) 0.41330(13) 0.0660(15) Uani 1 1 d . . . . .
H10 H 0.8879 0.0237 0.4047 0.079 Uiso 1 1 calc R U . . .
C11 C 0.8892(5) 0.1663(5) 0.43939(13) 0.0572(13) Uani 1 1 d . . . . .
H11 H 0.8060 0.1383 0.4485 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7933(5) 0.4579(5) 0.47254(11) 0.0465(11) Uani 1 1 d . . . . .
C13 C 0.6564(5) 0.3913(5) 0.46112(12) 0.0511(12) Uani 1 1 d . . . . .
C14 C 0.7297(6) 0.5353(5) 0.42223(12) 0.0567(13) Uani 1 1 d . . . . .
C15 C 0.7361(8) 0.6097(7) 0.39481(16) 0.0834(19) Uani 1 1 d . . . . .
H15 H 0.6684 0.5998 0.3794 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8455(11) 0.6987(8) 0.39085(19) 0.104(3) Uani 1 1 d . . . . .
H16 H 0.8527 0.7489 0.3723 0.125 Uiso 1 1 calc R U . . .
C17 C 0.9448(9) 0.7157(6) 0.4137(2) 0.097(2) Uani 1 1 d . . . . .
H17 H 1.0177 0.7772 0.4102 0.117 Uiso 1 1 calc R U . . .
C18 C 0.9389(6) 0.6441(6) 0.44137(17) 0.0749(17) Uani 1 1 d . . . . .
H18 H 1.0063 0.6559 0.4568 0.090 Uiso 1 1 calc R U . . .
C19 C 0.8282(5) 0.5529(5) 0.44558(12) 0.0510(12) Uani 1 1 d . . . . .
C20 C 0.3153(9) 0.9675(7) 0.4688(2) 0.118(3) Uani 1 1 d . . . . .
H20A H 0.3270 1.0634 0.4632 0.177 Uiso 1 1 calc R U . . .
H20B H 0.3055 0.9596 0.4911 0.177 Uiso 1 1 calc R U . . .
H20C H 0.2336 0.9314 0.4587 0.177 Uiso 1 1 calc R U . . .
C21 C 0.4638(10) 0.9012(8) 0.42322(17) 0.120(3) Uani 1 1 d . . . . .
H21A H 0.4896 0.9953 0.4186 0.180 Uiso 1 1 calc R U . . .
H21B H 0.3796 0.8785 0.4123 0.180 Uiso 1 1 calc R U . . .
H21C H 0.5366 0.8397 0.4166 0.180 Uiso 1 1 calc R U . . .
C22 C 0.5711(9) 0.9194(9) 0.4768(2) 0.125(3) Uani 1 1 d . . . . .
H22A H 0.6434 0.8550 0.4713 0.187 Uiso 1 1 calc R U . . .
H22B H 0.5515 0.9123 0.4988 0.187 Uiso 1 1 calc R U . . .
H22C H 0.6007 1.0122 0.4720 0.187 Uiso 1 1 calc R U . . .
C23 C 0.4410(7) 0.8855(6) 0.45818(13) 0.0681(16) Uani 1 1 d . . . . .
C24 C 0.4146(4) 0.5863(4) 0.52204(10) 0.0392(10) Uani 1 1 d . . . . .
H24 H 0.4845 0.5328 0.5105 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4808(4) 0.6351(4) 0.55266(10) 0.0407(10) Uani 1 1 d . . . . .
C26 C 0.5923(5) 0.5641(6) 0.56497(12) 0.0536(12) Uani 1 1 d . . . . .
H26 H 0.6286 0.4882 0.5542 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6512(6) 0.6047(7) 0.59322(15) 0.0746(17) Uani 1 1 d . . . . .
H27 H 0.7260 0.5554 0.6014 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6000(7) 0.7165(7) 0.60907(14) 0.0777(18) Uani 1 1 d . . . . .
H28 H 0.6400 0.7434 0.6280 0.093 Uiso 1 1 calc R U . . .
C29 C 0.4899(7) 0.7893(6) 0.59724(14) 0.0723(16) Uani 1 1 d . . . . .
H29 H 0.4547 0.8655 0.6080 0.087 Uiso 1 1 calc R U . . .
C30 C 0.4309(6) 0.7481(5) 0.56891(13) 0.0592(13) Uani 1 1 d . . . . .
H30 H 0.3563 0.7980 0.5608 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2896(5) 0.4892(5) 0.52842(10) 0.0423(11) Uani 1 1 d . . . . .
C32 C 0.1723(5) 0.5655(5) 0.54539(13) 0.0572(13) Uani 1 1 d . . . . .
C33 C 0.2370(5) 0.3842(5) 0.57615(11) 0.0465(11) Uani 1 1 d . . . . .
C34 C 0.2421(6) 0.2889(6) 0.60027(14) 0.0676(15) Uani 1 1 d . . . . .
H34 H 0.1878 0.2994 0.6182 0.081 Uiso 1 1 calc R U . . .
C35 C 0.3304(7) 0.1780(7) 0.59684(17) 0.0833(19) Uani 1 1 d . . . . .
H35 H 0.3362 0.1126 0.6128 0.100 Uiso 1 1 calc R U . . .
C36 C 0.4099(6) 0.1608(6) 0.57066(18) 0.0811(19) Uani 1 1 d . . . . .
H36 H 0.4676 0.0837 0.5690 0.097 Uiso 1 1 calc R U . . .
C37 C 0.4053(5) 0.2577(5) 0.54645(14) 0.0612(14) Uani 1 1 d . . . . .
H37 H 0.4603 0.2471 0.5287 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3176(4) 0.3689(4) 0.54945(11) 0.0438(11) Uani 1 1 d . . . . .
C39 C 0.5037(6) 0.4003(7) 0.41481(16) 0.0834(18) Uani 1 1 d . . . . .
H39A H 0.4640 0.3175 0.4236 0.125 Uiso 1 1 calc R U . . .
H39B H 0.5262 0.3842 0.3932 0.125 Uiso 1 1 calc R U . . .
H39C H 0.4379 0.4750 0.4163 0.125 Uiso 1 1 calc R U . . .
C40 C 0.0514(7) 0.5478(7) 0.59681(16) 0.086(2) Uani 1 1 d . . . . .
H40A H 0.0985 0.5794 0.6153 0.129 Uiso 1 1 calc R U . . .
H40B H -0.0084 0.4715 0.6021 0.129 Uiso 1 1 calc R U . . .
H40C H -0.0031 0.6224 0.5883 0.129 Uiso 1 1 calc R U . . .
F1 F 0.7610(3) 0.5322(3) 0.49962(7) 0.0712(8) Uani 1 1 d . . . . .
F2 F 0.2413(3) 0.4451(3) 0.49903(7) 0.0653(8) Uani 1 1 d . . . . .
N1 N 0.8536(4) 0.2585(4) 0.50487(10) 0.0565(10) Uani 1 1 d . . . . .
H1D H 0.8439 0.1758 0.4958 0.068 Uiso 1 1 d R U . . .
N2 N 0.6298(4) 0.4368(4) 0.43202(10) 0.0548(10) Uani 1 1 d . . . . .
N3 N 0.3736(4) 0.7044(4) 0.50228(9) 0.0475(9) Uani 1 1 d . . . . .
H3E H 0.2819 0.7136 0.5040 0.057 Uiso 1 1 d R U . . .
N4 N 0.1541(4) 0.5024(4) 0.57348(10) 0.0559(11) Uani 1 1 d . . . . .
O1 O 0.8716(6) 0.2964(5) 0.56458(10) 0.1081(17) Uani 1 1 d . . . . .
O2 O 0.5855(3) 0.3100(4) 0.47614(10) 0.0696(11) Uani 1 1 d . . . . .
O3 O 0.1098(4) 0.6659(5) 0.53547(12) 0.0924(15) Uani 1 1 d . . . . .
O4 O 0.2892(5) 0.6633(5) 0.44532(10) 0.0910(14) Uani 1 1 d . . . . .
S1 S 0.94231(15) 0.23311(17) 0.53746(3) 0.0673(4) Uani 1 1 d . . . . .
S2 S 0.41151(14) 0.69859(13) 0.46428(3) 0.0547(3) Uani 1 1 d . . . . .


_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
C1 C4 1.523(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.540(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.478(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 S1 1.833(6) . ?
C5 N1 1.453(6) . ?
C5 C12 1.529(6) . ?
C5 C6 1.530(6) . ?
C5 H5 0.9800 . ?
C6 C11 1.361(7) . ?
C6 C7 1.378(7) . ?
C7 C8 1.374(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 F1 1.393(5) . ?
C12 C19 1.506(7) . ?
C12 C13 1.545(7) . ?
C13 O2 1.219(6) . ?
C13 N2 1.340(6) . ?
C14 C15 1.372(8) . ?
C14 C19 1.385(7) . ?
C14 N2 1.413(7) . ?
C15 C16 1.368(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C20 C23 1.514(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.513(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.517(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 S2 1.840(5) . ?
C24 N3 1.469(5) . ?
C24 C25 1.526(6) . ?
C24 C31 1.548(6) . ?
C24 H24 0.9800 . ?
C25 C30 1.376(7) . ?
C25 C26 1.376(7) . ?
C26 C27 1.387(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 F2 1.402(5) . ?
C31 C38 1.489(6) . ?
C31 C32 1.529(7) . ?
C32 O3 1.215(6) . ?
C32 N4 1.354(6) . ?
C33 C34 1.379(7) . ?
C33 C38 1.385(7) . ?
C33 N4 1.395(6) . ?
C34 C35 1.373(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(7) . ?
C37 H37 0.9300 . ?
C39 N2 1.462(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N4 1.469(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N1 S1 1.649(4) . ?
N1 H1D 0.8900 . ?
N3 S2 1.661(4) . ?
N3 H3E 0.8900 . ?
O1 S1 1.473(5) . ?
O4 S2 1.468(4) . ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 C1 112.3(7) . . ?
C3 C4 C2 113.1(6) . . ?
C1 C4 C2 108.1(6) . . ?
C3 C4 S1 109.1(5) . . ?
C1 C4 S1 108.6(4) . . ?
C2 C4 S1 105.3(5) . . ?
N1 C5 C12 109.4(4) . . ?
N1 C5 C6 112.6(4) . . ?
C12 C5 C6 112.0(4) . . ?
N1 C5 H5 107.5 . . ?
C12 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C11 C6 C7 118.7(5) . . ?
C11 C6 C5 121.3(4) . . ?
C7 C6 C5 120.0(4) . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 121.2(5) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
F1 C12 C19 111.7(4) . . ?
F1 C12 C5 107.9(4) . . ?
C19 C12 C5 115.1(4) . . ?
F1 C12 C13 106.5(3) . . ?
C19 C12 C13 101.7(4) . . ?
C5 C12 C13 113.7(4) . . ?
O2 C13 N2 126.1(5) . . ?
O2 C13 C12 125.3(5) . . ?
N2 C13 C12 108.6(4) . . ?
C15 C14 C19 121.2(6) . . ?
C15 C14 N2 129.2(6) . . ?
C19 C14 N2 109.6(4) . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 121.5(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 117.4(7) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C14 C19 C18 120.6(5) . . ?
C14 C19 C12 108.7(4) . . ?
C18 C19 C12 130.7(5) . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 C21 110.9(6) . . ?
C20 C23 C22 113.1(7) . . ?
C21 C23 C22 111.9(6) . . ?
C20 C23 S2 110.1(4) . . ?
C21 C23 S2 105.0(5) . . ?
C22 C23 S2 105.3(4) . . ?
N3 C24 C25 111.4(3) . . ?
N3 C24 C31 111.0(4) . . ?
C25 C24 C31 111.1(3) . . ?
N3 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C31 C24 H24 107.7 . . ?
C30 C25 C26 118.2(5) . . ?
C30 C25 C24 121.8(4) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
F2 C31 C38 111.2(4) . . ?
F2 C31 C32 108.8(4) . . ?
C38 C31 C32 102.9(4) . . ?
F2 C31 C24 106.5(3) . . ?
C38 C31 C24 115.8(4) . . ?
C32 C31 C24 111.5(4) . . ?
O3 C32 N4 126.9(5) . . ?
O3 C32 C31 125.7(5) . . ?
N4 C32 C31 107.3(4) . . ?
C34 C33 C38 121.5(5) . . ?
C34 C33 N4 128.6(5) . . ?
C38 C33 N4 109.9(4) . . ?
C35 C34 C33 117.4(5) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 120.5(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 C31 131.6(4) . . ?
C33 C38 C31 108.1(4) . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 N1 S1 120.3(3) . . ?
C5 N1 H1D 106.6 . . ?
S1 N1 H1D 106.8 . . ?
C13 N2 C14 111.3(4) . . ?
C13 N2 C39 122.9(5) . . ?
C14 N2 C39 125.4(5) . . ?
C24 N3 S2 118.3(3) . . ?
C24 N3 H3E 107.3 . . ?
S2 N3 H3E 107.5 . . ?
C32 N4 C33 111.4(4) . . ?
C32 N4 C40 123.5(5) . . ?
C33 N4 C40 124.9(4) . . ?
O1 S1 N1 111.1(3) . . ?
O1 S1 C4 104.8(3) . . ?
N1 S1 C4 99.4(2) . . ?
O4 S2 N3 111.6(2) . . ?
O4 S2 C23 105.8(3) . . ?
N3 S2 C23 98.0(2) . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043

