# 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. 
# 
#######################################################################

data_exp_765
_database_code_depnum_ccdc_archive 'CCDC 1853356'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        6o
_chemical_formula_moiety         'C32 H27 N O5 S'
_chemical_formula_sum            'C32 H27 N O5 S'
_chemical_formula_weight         537.60
_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      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                   10.2760(12)
_cell_length_b                   12.5669(14)
_cell_length_c                   13.0463(13)
_cell_angle_alpha                66.455(10)
_cell_angle_beta                 73.203(9)
_cell_angle_gamma                66.317(11)
_cell_volume                     1397.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    268(40)
_cell_measurement_theta_max      26.2490
_cell_measurement_theta_min      4.1570
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12753
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      268(40)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  53.00   1.00    1.50    --   11.74  19.00  90.00   81
  2  ω     25.00  52.00   1.00    1.50    --   11.74  77.00 150.00   27
  3  ω    -12.00  57.00   1.00    1.50    --   11.74  37.00   0.00   69
  4  ω    -17.00  27.00   1.00    1.50    --  -11.59 -99.00   0.00   44
  5  ω    -17.00  53.00   1.00    1.50    --   11.74 -99.00 150.00   70
  6  ω    -40.00  12.00   1.00    1.50    --   11.74 -37.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0427713000
_diffrn_orient_matrix_UB_12      0.0163702000
_diffrn_orient_matrix_UB_13      -0.0534865000
_diffrn_orient_matrix_UB_21      0.0439201000
_diffrn_orient_matrix_UB_22      0.0112520000
_diffrn_orient_matrix_UB_23      0.0249872000
_diffrn_orient_matrix_UB_31      0.0453760000
_diffrn_orient_matrix_UB_32      -0.0620255000
_diffrn_orient_matrix_UB_33      0.0107867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             6547
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.322
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.064
_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)+(0.0586P)²+0.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29
 1.38 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C2(H2), C3(H3), C6(H6), C14(H14), C18(H18), C17(H17),
 C25(H25), C5(H5), C16(H16), C24(H24), C31(H31), C15(H15), C21(H21), C23(H23),
 C27(H27), C22(H22), C28(H28), C30(H30), C29(H29)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C32(H32A,H32B,H32C)
;
_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
S001 S 0.41491(7) 0.43773(5) 0.27318(5) 0.0614(2) Uani 1 1 d . . . . .
O002 O 0.31071(16) 0.16052(13) 0.71154(13) 0.0512(4) Uani 1 1 d . . . . .
O003 O 0.4095(2) 0.31397(16) 0.51582(15) 0.0721(5) Uani 1 1 d . . . . .
O004 O 0.3881(2) 0.46081(15) 0.16394(14) 0.0791(6) Uani 1 1 d . . . . .
O005 O 0.55924(18) 0.38948(15) 0.29516(17) 0.0770(6) Uani 1 1 d . . . . .
N006 N 0.3332(2) 0.33342(16) 0.36033(16) 0.0533(5) Uani 1 1 d . . . . .
O007 O 0.5376(2) 0.03481(18) 0.71964(18) 0.0807(6) Uani 1 1 d . . . . .
C13 C 0.1422(3) -0.1287(2) 0.88035(19) 0.0521(6) Uani 1 1 d . . . . .
C9 C 0.2994(2) 0.10647(19) 0.64134(19) 0.0476(5) Uani 1 1 d . . . . .
C10 C 0.2595(2) -0.00469(19) 0.69907(19) 0.0476(5) Uani 1 1 d . . . . .
C12 C 0.1949(2) -0.0258(2) 0.8069(2) 0.0518(6) Uani 1 1 d . . . . .
H12 H 0.181755 0.032181 0.839494 0.062 Uiso 1 1 calc R . . . .
C1 C 0.3234(2) 0.5699(2) 0.3125(2) 0.0518(6) Uani 1 1 d . . . . .
C7 C 0.3562(2) 0.2752(2) 0.4736(2) 0.0534(6) Uani 1 1 d . . . . .
C19 C 0.4417(3) 0.1169(2) 0.7454(2) 0.0553(6) Uani 1 1 d . . . . .
C20 C 0.4438(3) 0.1818(2) 0.8172(2) 0.0573(6) Uani 1 1 d . . . . .
C8 C 0.3152(2) 0.1637(2) 0.52974(19) 0.0526(6) Uani 1 1 d . . . . .
H8 H 0.298988 0.130454 0.484263 0.063 Uiso 1 1 calc R . . . .
C2 C 0.3792(2) 0.5950(2) 0.3806(2) 0.0589(7) Uani 1 1 d . . . . .
H2 H 0.465384 0.541376 0.406623 0.071 Uiso 1 1 calc R . . . .
C3 C 0.3070(3) 0.7002(2) 0.4104(2) 0.0637(7) Uani 1 1 d . . . . .
H3 H 0.344721 0.716893 0.456943 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2841(3) -0.0844(2) 0.6313(2) 0.0623(7) Uani 1 1 d . . . . .
H11A H 0.235966 -0.036741 0.566231 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.246861 -0.150623 0.676835 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.385360 -0.117145 0.607040 0.093 Uiso 1 1 calc GR . . . .
C6 C 0.1946(3) 0.6496(2) 0.2721(2) 0.0628(7) Uani 1 1 d . . . . .
H6 H 0.156833 0.632894 0.225659 0.075 Uiso 1 1 calc R . . . .
C14 C 0.0004(3) -0.1043(3) 0.9356(2) 0.0679(7) Uani 1 1 d . . . . .
H14 H -0.059250 -0.023216 0.923525 0.082 Uiso 1 1 calc R . . . .
C18 C 0.2284(3) -0.2498(2) 0.9020(2) 0.0633(7) Uani 1 1 d . . . . .
H18 H 0.323749 -0.268972 0.867189 0.076 Uiso 1 1 calc R . . . .
C26 C 0.2100(3) 0.3332(2) 0.3284(2) 0.0636(7) Uani 1 1 d . . . . .
C4 C 0.1792(3) 0.7811(2) 0.3717(2) 0.0643(7) Uani 1 1 d . . . . .
C17 C 0.1740(4) -0.3440(2) 0.9758(2) 0.0805(9) Uani 1 1 d . . . . .
H17 H 0.232702 -0.425583 0.990260 0.097 Uiso 1 1 calc R . . . .
C25 C 0.3445(3) 0.2945(3) 0.8178(2) 0.0672(7) Uani 1 1 d . . . . .
H25 H 0.272542 0.331536 0.772761 0.081 Uiso 1 1 calc R . . . .
C5 C 0.1252(3) 0.7544(2) 0.3033(2) 0.0704(8) Uani 1 1 d . . . . .
H5 H 0.039183 0.808432 0.277287 0.084 Uiso 1 1 calc R . . . .
C16 C 0.0332(4) -0.3151(3) 1.0267(3) 0.0895(10) Uani 1 1 d . . . . .
H16 H -0.003699 -0.377531 1.075421 0.107 Uiso 1 1 calc R . . . .
C24 C 0.3514(4) 0.3525(3) 0.8852(3) 0.0851(9) Uani 1 1 d . . . . .
H24 H 0.284132 0.428750 0.885425 0.102 Uiso 1 1 calc R . . . .
C31 C 0.0745(3) 0.3929(3) 0.3735(3) 0.0868(10) Uani 1 1 d . . . . .
H31 H 0.062820 0.433342 0.423383 0.104 Uiso 1 1 calc R . . . .
C15 C -0.0529(4) -0.1962(3) 1.0066(3) 0.0858(9) Uani 1 1 d . . . . .
H15 H -0.148251 -0.177548 1.041332 0.103 Uiso 1 1 calc R . . . .
C21 C 0.5509(4) 0.1287(3) 0.8828(3) 0.0863(9) Uani 1 1 d . . . . .
H21 H 0.619939 0.053429 0.881557 0.104 Uiso 1 1 calc R . . . .
C23 C 0.4568(5) 0.2984(4) 0.9517(3) 0.0995(11) Uani 1 1 d . . . . .
H23 H 0.460922 0.337450 0.997496 0.119 Uiso 1 1 calc R . . . .
C27 C 0.2310(5) 0.2718(3) 0.2559(3) 0.1087(13) Uani 1 1 d . . . . .
H27 H 0.323081 0.230783 0.226485 0.130 Uiso 1 1 calc R . . . .
C32 C 0.1031(4) 0.8975(3) 0.4023(3) 0.1020(12) Uani 1 1 d . . . . .
H32A H 0.040425 0.881205 0.473163 0.153 Uiso 1 1 calc GR . . . .
H32B H 0.047576 0.958944 0.344380 0.153 Uiso 1 1 calc GR . . . .
H32C H 0.172780 0.926439 0.408823 0.153 Uiso 1 1 calc GR . . . .
C22 C 0.5559(5) 0.1872(4) 0.9506(3) 0.1059(12) Uani 1 1 d . . . . .
H22 H 0.627463 0.150386 0.995997 0.127 Uiso 1 1 calc R . . . .
C28 C 0.1097(11) 0.2728(7) 0.2276(6) 0.186(4) Uani 1 1 d D . . . .
H28 H 0.120804 0.232330 0.177938 0.223 Uiso 1 1 calc R . . . .
C30 C -0.0453(5) 0.3926(5) 0.3442(5) 0.143(2) Uani 1 1 d . . . . .
H30 H -0.138023 0.432699 0.373501 0.172 Uiso 1 1 calc R . . . .
C29 C -0.0222(11) 0.3311(8) 0.2705(7) 0.206(6) Uani 1 1 d D . . . .
H29 H -0.101066 0.330057 0.250048 0.247 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
S001 O004 1.422(2) . ?
S001 O005 1.4262(19) . ?
S001 N006 1.690(2) . ?
S001 C1 1.748(2) . ?
O002 C9 1.391(3) . ?
O002 C19 1.366(3) . ?
O003 C7 1.201(3) . ?
N006 C7 1.405(3) . ?
N006 C26 1.445(3) . ?
O007 C19 1.190(3) . ?
C13 C12 1.469(3) . ?
C13 C14 1.395(4) . ?
C13 C18 1.378(3) . ?
C9 C10 1.459(3) . ?
C9 C8 1.336(3) . ?
C10 C12 1.339(3) . ?
C10 C11 1.492(3) . ?
C12 H12 0.9300 . ?
C1 C2 1.372(3) . ?
C1 C6 1.396(3) . ?
C7 C8 1.468(3) . ?
C19 C20 1.476(4) . ?
C20 C25 1.375(4) . ?
C20 C21 1.374(4) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.397(4) . ?
C26 C31 1.374(4) . ?
C26 C27 1.367(4) . ?
C4 C5 1.376(4) . ?
C4 C32 1.509(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(4) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.357(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.367(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.393(6) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.362(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.334(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(10) . ?
C29 H29 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
O004 S001 O005 119.81(12) . . ?
O004 S001 N006 104.19(12) . . ?
O004 S001 C1 109.35(11) . . ?
O005 S001 N006 107.08(10) . . ?
O005 S001 C1 109.41(12) . . ?
N006 S001 C1 106.05(10) . . ?
C19 O002 C9 115.62(17) . . ?
C7 N006 S001 119.68(18) . . ?
C7 N006 C26 119.21(19) . . ?
C26 N006 S001 118.43(15) . . ?
C14 C13 C12 119.3(2) . . ?
C18 C13 C12 123.0(2) . . ?
C18 C13 C14 117.7(2) . . ?
O002 C9 C10 115.50(19) . . ?
C8 C9 O002 118.5(2) . . ?
C8 C9 C10 125.8(2) . . ?
C9 C10 C11 117.5(2) . . ?
C12 C10 C9 118.8(2) . . ?
C12 C10 C11 123.5(2) . . ?
C13 C12 H12 115.8 . . ?
C10 C12 C13 128.3(2) . . ?
C10 C12 H12 115.8 . . ?
C2 C1 S001 120.09(18) . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 S001 118.9(2) . . ?
O003 C7 N006 121.1(2) . . ?
O003 C7 C8 125.3(2) . . ?
N006 C7 C8 113.6(2) . . ?
O002 C19 C20 111.5(2) . . ?
O007 C19 O002 121.7(2) . . ?
O007 C19 C20 126.8(2) . . ?
C25 C20 C19 122.0(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C25 119.5(3) . . ?
C9 C8 C7 124.8(2) . . ?
C9 C8 H8 117.6 . . ?
C7 C8 H8 117.6 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C6 H6 121.1 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 H6 121.1 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C31 C26 N006 119.0(3) . . ?
C27 C26 N006 119.2(3) . . ?
C27 C26 C31 121.7(3) . . ?
C3 C4 C32 120.3(3) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 C32 121.1(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C31 H31 120.2 . . ?
C26 C31 C30 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.7(5) . . ?
C28 C27 H27 121.2 . . ?
C4 C32 H32A 109.5 . . ?
C4 C32 H32B 109.5 . . ?
C4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.5 . . ?
C31 C30 H30 121.1 . . ?
C29 C30 C31 117.9(6) . . ?
C29 C30 H30 121.1 . . ?
C28 C29 C30 122.1(8) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 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
S001 N006 C7 O003 14.4(3) . . . . ?
S001 N006 C7 C8 -163.10(15) . . . . ?
S001 N006 C26 C31 -97.4(2) . . . . ?
S001 N006 C26 C27 83.8(3) . . . . ?
S001 C1 C2 C3 179.34(18) . . . . ?
S001 C1 C6 C5 -179.2(2) . . . . ?
O002 C9 C10 C12 20.4(3) . . . . ?
O002 C9 C10 C11 -163.79(19) . . . . ?
O002 C9 C8 C7 5.5(3) . . . . ?
O002 C19 C20 C25 -19.3(3) . . . . ?
O002 C19 C20 C21 162.4(2) . . . . ?
O003 C7 C8 C9 16.7(4) . . . . ?
O004 S001 N006 C7 170.38(17) . . . . ?
O004 S001 N006 C26 -28.3(2) . . . . ?
O004 S001 C1 C2 -148.6(2) . . . . ?
O004 S001 C1 C6 30.4(2) . . . . ?
O005 S001 N006 C7 42.5(2) . . . . ?
O005 S001 N006 C26 -156.19(19) . . . . ?
O005 S001 C1 C2 -15.6(2) . . . . ?
O005 S001 C1 C6 163.38(19) . . . . ?
N006 S001 C1 C2 99.6(2) . . . . ?
N006 S001 C1 C6 -81.4(2) . . . . ?
N006 C7 C8 C9 -165.9(2) . . . . ?
N006 C26 C31 C30 -179.5(3) . . . . ?
N006 C26 C27 C28 179.6(4) . . . . ?
O007 C19 C20 C25 162.3(3) . . . . ?
O007 C19 C20 C21 -16.1(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C13 C18 C17 C16 0.1(4) . . . . ?
C9 O002 C19 O007 -2.8(3) . . . . ?
C9 O002 C19 C20 178.69(18) . . . . ?
C9 C10 C12 C13 178.2(2) . . . . ?
C10 C9 C8 C7 -179.6(2) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
C12 C13 C18 C17 177.7(2) . . . . ?
C1 S001 N006 C7 -74.26(19) . . . . ?
C1 S001 N006 C26 87.1(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C7 N006 C26 C31 64.0(3) . . . . ?
C7 N006 C26 C27 -114.8(3) . . . . ?
C19 O002 C9 C10 87.1(2) . . . . ?
C19 O002 C9 C8 -97.5(2) . . . . ?
C19 C20 C25 C24 -179.3(2) . . . . ?
C19 C20 C21 C22 179.9(3) . . . . ?
C20 C25 C24 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C8 C9 C10 C12 -154.6(2) . . . . ?
C8 C9 C10 C11 21.3(3) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C32 -178.4(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C11 C10 C12 C13 2.7(4) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C14 C13 C12 C10 -127.1(3) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
C18 C13 C12 C10 56.0(4) . . . . ?
C18 C13 C14 C15 -1.4(4) . . . . ?
C18 C17 C16 C15 -0.5(5) . . . . ?
C26 N006 C7 O003 -146.7(2) . . . . ?
C26 N006 C7 C8 35.7(3) . . . . ?
C26 C31 C30 C29 0.3(6) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C17 C16 C15 C14 -0.2(5) . . . . ?
C25 C20 C21 C22 1.5(5) . . . . ?
C25 C24 C23 C22 0.5(5) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C31 C26 C27 C28 0.8(5) . . . . ?
C31 C30 C29 C28 0.1(10) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
C27 C26 C31 C30 -0.7(4) . . . . ?
C27 C28 C29 C30 0.0(13) . . . . ?
C32 C4 C5 C6 178.5(3) . . . . ?


_olex2_date_sample_data_collection 2017-07-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.831
_oxdiff_exptl_absorpt_empirical_full_min 0.646
