# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_2018acc0002_s2_120k
_database_code_depnum_ccdc_archive 'CCDC 1838302'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
light@soton.ac.uk
pecintas@unex.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N2 O5 S'
_chemical_formula_sum            'C26 H24 N2 O5 S'
_chemical_formula_weight         476.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5259(11)
_cell_length_b                   10.5345(11)
_cell_length_c                   10.8340(11)
_cell_angle_alpha                91.068(6)
_cell_angle_beta                 104.536(7)
_cell_angle_gamma                100.359(7)
_cell_volume                     1141.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12807
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.500
_cell_measurement_theta_min      4.225
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by slow evaporation'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12807
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         4.225
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku Curved Fujifilm'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle quarter χ goniometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_device_type2 'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'profile data from oscillation ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Cu
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2625
_reflns_number_total             3963
_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       
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_computing_data_collection       
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_computing_data_reduction        
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_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         0.660
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.132
_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)+(0.0891P)²+0.9283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O4, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C9(H9), C16(H16), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.47847(11) 0.47611(11) 0.32681(11) 0.0313(4) Uani 1 1 d . . . . .
O1 O 0.2111(3) 0.2971(3) 0.6504(3) 0.0410(9) Uani 1 1 d . . . . .
O2 O 0.5591(3) 0.0857(3) 0.6940(3) 0.0373(9) Uani 1 1 d . . . . .
O3 O 0.6931(3) 0.1416(3) 0.4584(3) 0.0432(10) Uani 1 1 d . . . . .
O4 O 0.7031(3) 0.3492(3) 0.4097(3) 0.0371(9) Uani 1 1 d . U . . .
O5 O 0.1139(3) 0.3931(3) 0.3620(3) 0.0390(9) Uani 1 1 d . . . . .
N1 N 0.3818(4) 0.1805(4) 0.7008(3) 0.0307(10) Uani 1 1 d . . . . .
N2 N 0.3094(3) 0.3134(3) 0.4103(3) 0.0264(9) Uani 1 1 d . . . . .
C1 C 0.3343(5) 0.0612(5) 0.8769(5) 0.0395(13) Uani 1 1 d . . . . .
H1 H 0.279893 -0.005489 0.816207 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3514(6) 0.0465(6) 1.0061(5) 0.0528(16) Uani 1 1 d . . . . .
H2 H 0.308828 -0.030393 1.034751 0.063 Uiso 1 1 calc R . . . .
C3 C 0.4301(6) 0.1433(6) 1.0929(5) 0.0492(15) Uani 1 1 d . . . . .
H3 H 0.441286 0.133507 1.181755 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4928(6) 0.2541(6) 1.0522(5) 0.0506(15) Uani 1 1 d . . . . .
H4 H 0.548264 0.320603 1.112472 0.061 Uiso 1 1 calc R . . . .
C5 C 0.4742(5) 0.2683(5) 0.9215(5) 0.0454(14) Uani 1 1 d . . . . .
H5 H 0.516323 0.344931 0.891978 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3959(5) 0.1720(5) 0.8370(4) 0.0354(12) Uani 1 1 d . . . . .
C7 C 0.2834(5) 0.2340(5) 0.6178(4) 0.0310(11) Uani 1 1 d . . . . .
C8 C 0.2840(4) 0.1971(4) 0.4803(4) 0.0248(10) Uani 1 1 d . . . . .
C9 C 0.4160(4) 0.1434(4) 0.4970(4) 0.0250(10) Uani 1 1 d . . . . .
H9 H 0.398856 0.058076 0.447866 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4639(5) 0.1297(5) 0.6386(4) 0.0304(11) Uani 1 1 d . . . . .
C11 C 0.4408(4) 0.3368(4) 0.4010(4) 0.0256(10) Uani 1 1 d . . . . .
C12 C 0.5079(5) 0.2436(4) 0.4470(4) 0.0260(10) Uani 1 1 d . . . . .
C13 C 0.6414(5) 0.2344(5) 0.4402(4) 0.0293(11) Uani 1 1 d . . . . .
C14 C 0.8400(5) 0.3569(5) 0.4042(5) 0.0464(15) Uani 1 1 d . U . . .
H14A H 0.844165 0.289799 0.342302 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.894995 0.344005 0.488787 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.873589 0.442237 0.377825 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.2302(5) 0.3997(4) 0.3623(4) 0.0278(11) Uani 1 1 d . . . . .
C16 C 0.3092(4) 0.5115(4) 0.3069(4) 0.0297(11) Uani 1 1 d . . . . .
H16 H 0.317992 0.592033 0.361136 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2436(5) 0.5348(5) 0.1730(5) 0.0349(12) Uani 1 1 d . . . . .
C18 C 0.2385(5) 0.4536(6) 0.0705(5) 0.0434(14) Uani 1 1 d . . . . .
H18 H 0.277741 0.378889 0.084457 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1773(6) 0.4788(7) -0.0528(6) 0.0596(17) Uani 1 1 d . . . . .
H19 H 0.172232 0.420879 -0.122905 0.071 Uiso 1 1 calc R . . . .
C20 C 0.1230(6) 0.5908(7) -0.0728(6) 0.0599(18) Uani 1 1 d . . . . .
H20 H 0.082829 0.610626 -0.157194 0.072 Uiso 1 1 calc R . . . .
C21 C 0.1275(6) 0.6717(6) 0.0288(6) 0.0573(17) Uani 1 1 d . . . . .
H21 H 0.086774 0.745424 0.014984 0.069 Uiso 1 1 calc R . . . .
C22 C 0.1906(5) 0.6473(6) 0.1509(6) 0.0509(15) Uani 1 1 d . . . . .
H22 H 0.198201 0.707039 0.220357 0.061 Uiso 1 1 calc R . . . .
C23 C 0.1531(4) 0.1009(5) 0.4212(4) 0.0318(12) Uani 1 1 d . . . . .
H23A H 0.144293 0.031367 0.480453 0.038 Uiso 1 1 calc R . . . .
H23B H 0.077868 0.146680 0.416206 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1372(5) 0.0375(5) 0.2888(5) 0.0430(14) Uani 1 1 d . . . . .
H24 H 0.224282 0.014066 0.285384 0.052 Uiso 1 1 calc R . . . .
C25 C 0.0329(6) -0.0867(5) 0.2749(6) 0.0585(17) Uani 1 1 d . . . . .
H25A H 0.061149 -0.140724 0.345465 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.023876 -0.134050 0.193452 0.088 Uiso 1 1 calc GR . . . .
H25C H -0.053380 -0.065013 0.276745 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.0943(7) 0.1203(6) 0.1787(5) 0.0577(17) Uani 1 1 d . . . . .
H26A H 0.010500 0.146373 0.182599 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.080858 0.070581 0.097621 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.163771 0.197501 0.184811 0.087 Uiso 1 1 calc GR . . . .


_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 C11 1.718(5) . ?
S1 C16 1.846(5) . ?
O1 C7 1.205(5) . ?
O2 C10 1.207(5) . ?
O3 C13 1.198(5) . ?
O4 C13 1.355(5) . ?
O4 C14 1.444(5) . ?
O5 C15 1.213(5) . ?
N1 C6 1.451(5) . ?
N1 C7 1.400(6) . ?
N1 C10 1.391(5) . ?
N2 C8 1.472(5) . ?
N2 C11 1.390(5) . ?
N2 C15 1.365(5) . ?
C1 C2 1.381(7) . ?
C1 C6 1.363(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.371(8) . ?
C4 C5 1.395(7) . ?
C5 C6 1.354(7) . ?
C7 C8 1.535(6) . ?
C8 C9 1.562(6) . ?
C8 C23 1.538(6) . ?
C9 C10 1.508(6) . ?
C9 C12 1.504(6) . ?
C11 C12 1.342(6) . ?
C12 C13 1.447(6) . ?
C15 C16 1.537(6) . ?
C16 C17 1.488(6) . ?
C17 C18 1.374(6) . ?
C17 C22 1.398(7) . ?
C18 C19 1.383(7) . ?
C19 C20 1.399(8) . ?
C20 C21 1.365(8) . ?
C21 C22 1.375(8) . ?
C23 C24 1.528(6) . ?
C24 C25 1.528(7) . ?
C24 C26 1.515(7) . ?

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
C11 S1 C16 92.4(2) . . ?
C13 O4 C14 116.1(4) . . ?
C7 N1 C6 124.9(4) . . ?
C10 N1 C6 122.1(4) . . ?
C10 N1 C7 113.0(4) . . ?
C11 N2 C8 110.2(4) . . ?
C15 N2 C8 131.3(4) . . ?
C15 N2 C11 118.4(4) . . ?
C6 C1 C2 119.5(5) . . ?
C3 C2 C1 119.8(6) . . ?
C2 C3 C4 120.4(5) . . ?
C3 C4 C5 119.4(6) . . ?
C6 C5 C4 119.5(6) . . ?
C1 C6 N1 117.8(5) . . ?
C5 C6 N1 120.7(5) . . ?
C5 C6 C1 121.4(5) . . ?
O1 C7 N1 125.2(4) . . ?
O1 C7 C8 126.8(4) . . ?
N1 C7 C8 108.0(4) . . ?
N2 C8 C7 110.8(3) . . ?
N2 C8 C9 102.5(3) . . ?
N2 C8 C23 116.0(4) . . ?
C7 C8 C9 103.5(3) . . ?
C7 C8 C23 107.2(4) . . ?
C23 C8 C9 116.2(4) . . ?
C10 C9 C8 104.9(3) . . ?
C12 C9 C8 105.3(3) . . ?
C12 C9 C10 113.4(4) . . ?
O2 C10 N1 123.2(4) . . ?
O2 C10 C9 127.8(4) . . ?
N1 C10 C9 109.0(4) . . ?
N2 C11 S1 112.2(3) . . ?
C12 C11 S1 134.4(4) . . ?
C12 C11 N2 113.3(4) . . ?
C11 C12 C9 108.2(4) . . ?
C11 C12 C13 126.3(4) . . ?
C13 C12 C9 125.3(4) . . ?
O3 C13 O4 123.5(4) . . ?
O3 C13 C12 127.0(5) . . ?
O4 C13 C12 109.5(4) . . ?
O5 C15 N2 126.6(4) . . ?
O5 C15 C16 122.9(4) . . ?
N2 C15 C16 110.4(4) . . ?
C15 C16 S1 106.5(3) . . ?
C17 C16 S1 113.3(3) . . ?
C17 C16 C15 113.9(4) . . ?
C18 C17 C16 122.7(5) . . ?
C18 C17 C22 119.0(5) . . ?
C22 C17 C16 118.2(5) . . ?
C17 C18 C19 121.1(6) . . ?
C18 C19 C20 119.1(6) . . ?
C21 C20 C19 120.0(6) . . ?
C20 C21 C22 120.6(6) . . ?
C21 C22 C17 120.1(6) . . ?
C24 C23 C8 117.1(4) . . ?
C25 C24 C23 106.5(4) . . ?
C26 C24 C23 114.8(4) . . ?
C26 C24 C25 109.5(5) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with silicon oil'
_olex2_submission_original_sample_id PS
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2015acc0012_k_100k
_database_code_depnum_ccdc_archive 'CCDC 1842330'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 N3 O4 S'
_chemical_formula_sum            'C31 H27 N3 O4 S'
_chemical_formula_weight         537.61
_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 0.0033 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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.8735(3)
_cell_length_b                   18.6709(4)
_cell_length_c                   11.8780(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2633.21(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8740
_cell_measurement_theta_min      2.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000    0.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   54.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000   90.0000 11

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   72.0000 -180.0000 129

#__ type_ start__ end____ width___ exp.time_
  5 omega  -58.00  -23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.0000   54.0000  -60.0000 35
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-HF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_UB_11      0.0250080000
_diffrn_orient_matrix_UB_12      -0.0131011000
_diffrn_orient_matrix_UB_13      -0.0501664000
_diffrn_orient_matrix_UB_21      -0.0394245000
_diffrn_orient_matrix_UB_22      -0.0285087000
_diffrn_orient_matrix_UB_23      -0.0012095000
_diffrn_orient_matrix_UB_31      -0.0372428000
_diffrn_orient_matrix_UB_32      0.0214189000
_diffrn_orient_matrix_UB_33      -0.0324024000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6471
_reflns_number_total             6753
_reflns_odcompleteness_completeness 96.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.95
_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, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2908 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.038
_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)+(0.0390P)²+0.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.66201(4) 0.36912(2) 0.24863(4) 0.01675(9) Uani 1 1 d . . . . .
O1 O 0.69943(13) 0.54449(7) 0.55607(12) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.45160(11) 0.30113(7) 0.46190(12) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.83490(13) 0.35281(8) 0.61533(13) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.65177(12) 0.15418(7) 0.48631(12) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.60162(13) 0.37942(8) 0.45830(13) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.74259(13) 0.45788(8) 0.42467(14) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.73581(13) 0.24969(8) 0.57539(13) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.58379(16) 0.43665(9) 0.54070(15) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.5952 0.4176 0.6167 0.021 Uiso 1 1 calc R . . . .
C2 C 0.68138(16) 0.48761(10) 0.51117(15) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.70600(15) 0.38798(9) 0.39451(15) 0.0160(3) Uani 1 1 d . . . . .
C4 C 0.78389(15) 0.32341(9) 0.42135(15) 0.0154(3) Uani 1 1 d . . . . .
H4 H 0.8580 0.3279 0.3857 0.018 Uiso 1 1 calc R . . . .
C5 C 0.79234(15) 0.31279(9) 0.54775(16) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.69632(15) 0.21203(9) 0.48189(16) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.71781(15) 0.25810(9) 0.37769(15) 0.0157(3) Uani 1 1 d . . . . .
H7 H 0.7623 0.2316 0.3220 0.019 Uiso 1 1 calc R . . . .
C8 C 0.60757(15) 0.28864(9) 0.32282(15) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.53964(15) 0.32301(9) 0.42210(15) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.47032(16) 0.47531(10) 0.53558(16) 0.0208(4) Uani 1 1 d . . . . .
H10A H 0.4693 0.5117 0.5939 0.025 Uiso 1 1 calc R . . . .
H10B H 0.4116 0.4410 0.5533 0.025 Uiso 1 1 calc R . . . .
C11 C 0.44032(17) 0.51148(11) 0.42256(18) 0.0239(4) Uani 1 1 d . . . . .
H11 H 0.5108 0.5236 0.3840 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3758(2) 0.58131(13) 0.4448(2) 0.0401(6) Uani 1 1 d . . . . .
H12A H 0.3062 0.5707 0.4823 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.3604 0.6048 0.3746 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.4206 0.6122 0.4915 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.3719(2) 0.46308(13) 0.34524(19) 0.0313(5) Uani 1 1 d . . . . .
H13A H 0.4171 0.4229 0.3229 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.3493 0.4895 0.2797 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.3063 0.4464 0.3844 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.84542(15) 0.48710(9) 0.37946(16) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.84217(17) 0.52428(10) 0.27748(16) 0.0212(4) Uani 1 1 d . . . . .
H15 H 0.7747 0.5297 0.2386 0.025 Uiso 1 1 calc R . . . .
C16 C 0.94125(18) 0.55292(10) 0.23512(18) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.9403 0.5784 0.1678 0.031 Uiso 1 1 calc R . . . .
C17 C 1.04185(19) 0.54372(10) 0.2928(2) 0.0274(4) Uani 1 1 d . . . . .
H17 H 1.1079 0.5635 0.2645 0.033 Uiso 1 1 calc R . . . .
C18 C 1.04411(17) 0.50519(11) 0.3926(2) 0.0269(4) Uani 1 1 d . . . . .
H18 H 1.1121 0.4981 0.4299 0.032 Uiso 1 1 calc R . . . .
C19 C 0.94514(16) 0.47697(10) 0.43734(17) 0.0220(4) Uani 1 1 d . . . . .
H19 H 0.9462 0.4518 0.5049 0.026 Uiso 1 1 calc R . . . .
C20 C 0.72112(16) 0.22626(9) 0.68960(16) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.80951(16) 0.19410(10) 0.74638(19) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.8782 0.1866 0.7107 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7940(2) 0.17314(12) 0.85758(18) 0.0308(5) Uani 1 1 d . . . . .
H22 H 0.8529 0.1518 0.8968 0.037 Uiso 1 1 calc R . . . .
C23 C 0.6918(2) 0.18379(12) 0.91000(18) 0.0325(5) Uani 1 1 d . . . . .
H23 H 0.6818 0.1694 0.9843 0.039 Uiso 1 1 calc R . . . .
C24 C 0.6038(2) 0.21594(12) 0.8523(2) 0.0327(5) Uani 1 1 d . . . . .
H24 H 0.5352 0.2234 0.8882 0.039 Uiso 1 1 calc R . . . .
C25 C 0.61786(18) 0.23707(10) 0.7410(2) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.5588 0.2581 0.7016 0.032 Uiso 1 1 calc R . . . .
C26 C 0.54199(15) 0.24089(9) 0.24514(17) 0.0176(3) Uani 1 1 d . . . . .
C27 C 0.57086(18) 0.16933(10) 0.22817(16) 0.0220(4) Uani 1 1 d . . . . .
H27 H 0.6294 0.1491 0.2693 0.026 Uiso 1 1 calc R . . . .
C28 C 0.51231(19) 0.12781(11) 0.14967(17) 0.0256(4) Uani 1 1 d . . . . .
H28 H 0.5330 0.0804 0.1374 0.031 Uiso 1 1 calc R . . . .
C29 C 0.42335(19) 0.15733(12) 0.09015(17) 0.0265(4) Uani 1 1 d . . . . .
H29 H 0.3841 0.1297 0.0381 0.032 Uiso 1 1 calc R . . . .
C30 C 0.39292(18) 0.22798(12) 0.10814(17) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.3324 0.2475 0.0689 0.030 Uiso 1 1 calc R . . . .
C31 C 0.45190(16) 0.26986(11) 0.18411(17) 0.0213(4) Uani 1 1 d . . . . .
H31 H 0.4316 0.3175 0.1947 0.026 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 C3 1.8437(19) . ?
S1 C8 1.8580(18) . ?
O1 C2 1.208(2) . ?
O2 C9 1.218(2) . ?
O3 C5 1.208(2) . ?
O4 C6 1.204(2) . ?
N1 C1 1.464(2) . ?
N1 C3 1.461(2) . ?
N1 C9 1.355(2) . ?
N2 C2 1.376(2) . ?
N2 C3 1.421(2) . ?
N2 C14 1.441(2) . ?
N3 C5 1.395(2) . ?
N3 C6 1.396(2) . ?
N3 C20 1.436(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.540(3) . ?
C1 C10 1.530(3) . ?
C3 C4 1.553(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.518(3) . ?
C4 C7 1.540(2) . ?
C6 C7 1.529(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.570(3) . ?
C8 C9 1.566(2) . ?
C8 C26 1.501(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.544(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.535(3) . ?
C11 C13 1.523(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.397(3) . ?
C14 C19 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(3) . ?
C20 C25 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(2) . ?
C26 C31 1.401(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 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
C3 S1 C8 78.89(8) . . ?
C3 N1 C1 112.92(14) . . ?
C9 N1 C1 134.49(15) . . ?
C9 N1 C3 112.40(14) . . ?
C2 N2 C3 113.42(15) . . ?
C2 N2 C14 124.97(15) . . ?
C3 N2 C14 120.84(15) . . ?
C5 N3 C6 113.57(15) . . ?
C5 N3 C20 122.55(15) . . ?
C6 N3 C20 123.88(15) . . ?
N1 C1 H1 109.3 . . ?
N1 C1 C2 100.95(14) . . ?
N1 C1 C10 116.43(15) . . ?
C2 C1 H1 109.3 . . ?
C10 C1 H1 109.3 . . ?
C10 C1 C2 111.23(15) . . ?
O1 C2 N2 126.23(17) . . ?
O1 C2 C1 125.20(17) . . ?
N2 C2 C1 108.56(15) . . ?
N1 C3 S1 103.08(12) . . ?
N1 C3 C4 108.29(14) . . ?
N2 C3 S1 119.92(13) . . ?
N2 C3 N1 103.23(14) . . ?
N2 C3 C4 118.63(15) . . ?
C4 C3 S1 102.32(12) . . ?
C3 C4 H4 112.3 . . ?
C5 C4 C3 110.12(14) . . ?
C5 C4 H4 112.3 . . ?
C5 C4 C7 105.27(14) . . ?
C7 C4 C3 104.02(14) . . ?
C7 C4 H4 112.3 . . ?
O3 C5 N3 124.57(18) . . ?
O3 C5 C4 127.19(17) . . ?
N3 C5 C4 108.14(15) . . ?
O4 C6 N3 124.40(17) . . ?
O4 C6 C7 127.84(17) . . ?
N3 C6 C7 107.74(15) . . ?
C4 C7 H7 110.6 . . ?
C4 C7 C8 106.08(14) . . ?
C6 C7 C4 104.95(15) . . ?
C6 C7 H7 110.6 . . ?
C6 C7 C8 113.67(15) . . ?
C8 C7 H7 110.6 . . ?
C7 C8 S1 101.57(12) . . ?
C9 C8 S1 101.82(11) . . ?
C9 C8 C7 105.40(14) . . ?
C26 C8 S1 111.68(13) . . ?
C26 C8 C7 118.18(15) . . ?
C26 C8 C9 116.05(15) . . ?
O2 C9 N1 127.14(17) . . ?
O2 C9 C8 126.64(16) . . ?
N1 C9 C8 106.13(14) . . ?
C1 C10 H10A 108.2 . . ?
C1 C10 H10B 108.2 . . ?
C1 C10 C11 116.36(16) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C10 C11 H11 108.1 . . ?
C12 C11 C10 109.69(18) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 C10 112.81(17) . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 109.99(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.21(17) . . ?
C19 C14 N2 119.25(17) . . ?
C19 C14 C15 121.54(17) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.87(19) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.21(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.20(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 118.76(18) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 N3 120.01(18) . . ?
C25 C20 N3 118.67(18) . . ?
C25 C20 C21 121.32(19) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.19(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.0(2) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C8 122.05(17) . . ?
C27 C26 C31 118.88(17) . . ?
C31 C26 C8 119.01(16) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.38(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.93(19) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.96(19) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.38(19) . . ?
C30 C31 H31 119.8 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id SNFD
_olex2_submission_special_instructions 'No special instructions were received'
