# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_rgs
_database_code_depnum_ccdc_archive 'CCDC 1582748'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2017-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
(E)-N-(benzo[d]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)acrylamide
_chemical_formula_moiety         'C18 H16 N2 O3 S'
_chemical_formula_sum            'C18 H16 N2 O3 S'
_chemical_formula_weight         340.39
_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                   8.2809(2)
_cell_length_b                   8.4804(3)
_cell_length_c                   12.4655(3)
_cell_angle_alpha                74.802(2)
_cell_angle_beta                 89.117(2)
_cell_angle_gamma                84.624(2)
_cell_volume                     841.02(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6450
_cell_measurement_theta_min      5.3100
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7491
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.014
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -55.00   0.50    0.50    --    0.00 -57.00  30.00   52
  2  ω    -39.00 -13.00   0.50    0.50    --    0.00 -38.00 120.00   52
  3  ω      9.00  35.00   0.50    0.50    --    0.00  38.00 -90.00   52
  4  ω    -50.00  17.00   0.50    0.50    --    0.00 -57.00  30.00  134
  5  ω    -18.00  88.00   0.50    0.50    --    0.00  19.00  30.00  212
  6  ω     63.00  89.00   0.50    0.50    --    0.00  38.00 -90.00   52
  7  ω     52.00 121.00   0.50    0.50    --   95.20 -82.00 -60.00  138
  8  ω     72.00 105.00   0.50    0.50    --   95.20  61.00   0.00   66
  9  ω      9.00 118.00   0.50    0.50    --   95.20 -61.00-150.00  218
 10  ω     83.00 115.00   0.50    0.50    --   95.20 -15.00  60.00   64
 11  ω     22.00 116.00   0.50    0.50    --   95.20 -61.00  60.00  188
 12  ω      6.00  75.00   0.50    0.50    --   95.20 -15.00  60.00  138
 13  ω     60.00 101.00   0.50    0.50    --   95.20 -82.00   0.00   82
 14  ω     64.00  95.00   0.50    0.50    --   95.20 -82.00 150.00   62
 15  ω     38.00 125.00   0.50    0.50    --   95.20 -82.00-150.00  174
 16  ω     82.00 185.00   0.50    0.50    --   95.20  30.00  30.00  206
 17  ω     81.00 127.00   0.50    0.50    --   95.20  30.00  60.00   92
 18  ω    137.00 164.00   0.50    0.50    --   95.20  30.00  60.00   54
 19  ω     24.00 126.00   0.50    0.50    --   95.20 -82.00  60.00  204
 20  ω     73.00 168.00   0.50    0.50    --   95.20  15.00 -30.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023566000
_diffrn_orient_matrix_UB_12      0.0109953000
_diffrn_orient_matrix_UB_13      0.1214363000
_diffrn_orient_matrix_UB_21      -0.1840407000
_diffrn_orient_matrix_UB_22      -0.0153195000
_diffrn_orient_matrix_UB_23      0.0043073000
_diffrn_orient_matrix_UB_31      0.0322986000
_diffrn_orient_matrix_UB_32      -0.1881202000
_diffrn_orient_matrix_UB_33      0.0404562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3176
_reflns_number_total             3284
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.628
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0080(9)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.046
_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)+(0.0669P)²+0.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1210
_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 Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C13(H13), C2(H2), C1(H1A), C15(H15), C16(H16), C14(H14),
 C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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 0.86728(5) 1.04665(5) 0.88163(3) 0.02000(14) Uani 1 1 d . . . . .
O2 O 0.52368(17) 0.15218(17) 0.57480(11) 0.0275(3) Uani 1 1 d . . . . .
O1 O 0.37581(17) -0.03383(17) 0.73210(12) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.72683(18) 0.77637(17) 0.88977(11) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.82368(18) 0.89052(19) 0.71908(12) 0.0208(3) Uani 1 1 d . . . . .
H1 H 0.836386 0.882488 0.652054 0.025 Uiso 1 1 calc R . . . .
N2 N 0.95220(18) 1.13256(19) 0.67329(12) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.5751(2) 0.3395(2) 0.68762(15) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.632403 0.405421 0.631257 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5128(2) 0.2025(2) 0.67096(15) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.9645(2) 1.2251(2) 0.83491(15) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.4289(2) 0.0997(2) 0.75728(16) 0.0214(4) Uani 1 1 d . . . . .
C13 C 1.0069(2) 1.3327(2) 0.89542(16) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.985797 1.312907 0.971047 0.029 Uiso 1 1 calc R . . . .
C2 C 0.4065(2) 0.1389(2) 0.85762(15) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.351315 0.071795 0.914667 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7459(2) 0.7718(2) 0.79292(15) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.9984(2) 1.2520(2) 0.72166(15) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.4669(2) 0.2788(2) 0.87292(15) 0.0230(4) Uani 1 1 d . . . . .
H1A H 0.449996 0.305321 0.940279 0.028 Uiso 1 1 calc R . . . .
C15 C 1.1123(2) 1.4993(2) 0.72563(18) 0.0299(4) Uani 1 1 d . . . . .
H15 H 1.160333 1.593418 0.689348 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5520(2) 0.3801(2) 0.78990(15) 0.0205(4) Uani 1 1 d . . . . .
C16 C 1.0730(2) 1.3915(2) 0.66612(17) 0.0267(4) Uani 1 1 d . . . . .
H16 H 1.095681 1.411300 0.590709 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8821(2) 1.0211(2) 0.74670(14) 0.0194(4) Uani 1 1 d . . . . .
C14 C 1.0811(2) 1.4694(2) 0.83918(17) 0.0277(4) Uani 1 1 d . . . . .
H14 H 1.110746 1.542726 0.877599 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6148(2) 0.5225(2) 0.81349(15) 0.0223(4) Uani 1 1 d . . . . .
H7 H 0.599203 0.531359 0.885803 0.027 Uiso 1 1 calc R . . . .
C8 C 0.6911(2) 0.6420(2) 0.74697(16) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.709420 0.643581 0.672923 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3023(3) -0.1476(3) 0.81991(18) 0.0319(5) Uani 1 1 d . . . . .
H17A H 0.277841 -0.240533 0.794780 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.203929 -0.095365 0.841701 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.375509 -0.183387 0.882317 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.6139(3) 0.2457(2) 0.48563(16) 0.0288(4) Uani 1 1 d . . . . .
H18A H 0.609058 0.201642 0.422361 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.724867 0.240294 0.508579 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.568339 0.357938 0.466114 0.043 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 C12 1.7400(19) . ?
S1 C10 1.7522(18) . ?
O2 C4 1.373(2) . ?
O2 C18 1.430(2) . ?
O1 C3 1.363(2) . ?
O1 C17 1.427(2) . ?
O3 C9 1.225(2) . ?
N1 H1 0.8600 . ?
N1 C9 1.376(2) . ?
N1 C10 1.373(2) . ?
N2 C11 1.392(2) . ?
N2 C10 1.304(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(3) . ?
C5 C6 1.411(3) . ?
C4 C3 1.414(3) . ?
C12 C13 1.398(3) . ?
C12 C11 1.398(3) . ?
C3 C2 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.388(3) . ?
C9 C8 1.476(3) . ?
C11 C16 1.398(3) . ?
C1 H1A 0.9300 . ?
C1 C6 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C15 C14 1.395(3) . ?
C6 C7 1.457(3) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.333(3) . ?
C8 H8 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C12 S1 C10 88.20(8) . . ?
C4 O2 C18 117.21(15) . . ?
C3 O1 C17 116.60(15) . . ?
C9 N1 H1 118.3 . . ?
C10 N1 H1 118.3 . . ?
C10 N1 C9 123.50(15) . . ?
C10 N2 C11 110.08(15) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.19(17) . . ?
C6 C5 H5 119.9 . . ?
O2 C4 C5 125.77(17) . . ?
O2 C4 C3 114.08(16) . . ?
C5 C4 C3 120.15(17) . . ?
C13 C12 S1 128.34(15) . . ?
C11 C12 S1 110.11(14) . . ?
C11 C12 C13 121.55(17) . . ?
O1 C3 C4 114.95(16) . . ?
O1 C3 C2 125.29(17) . . ?
C2 C3 C4 119.75(17) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.81(18) . . ?
C14 C13 H13 121.1 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.70(17) . . ?
C1 C2 H2 120.1 . . ?
O3 C9 N1 120.79(17) . . ?
O3 C9 C8 123.92(17) . . ?
N1 C9 C8 115.29(16) . . ?
N2 C11 C12 114.98(16) . . ?
N2 C11 C16 125.26(17) . . ?
C16 C11 C12 119.77(17) . . ?
C2 C1 H1A 119.2 . . ?
C2 C1 C6 121.51(17) . . ?
C6 C1 H1A 119.2 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.17(18) . . ?
C14 C15 H15 119.4 . . ?
C5 C6 C7 123.21(16) . . ?
C1 C6 C5 118.67(17) . . ?
C1 C6 C7 118.12(16) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 C11 118.61(18) . . ?
C15 C16 H16 120.7 . . ?
N1 C10 S1 122.04(13) . . ?
N2 C10 S1 116.61(14) . . ?
N2 C10 N1 121.34(16) . . ?
C13 C14 C15 121.07(18) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C6 C7 H7 115.1 . . ?
C8 C7 C6 129.71(17) . . ?
C8 C7 H7 115.1 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.82(17) . . ?
C7 C8 H8 120.6 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_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 0.500 31.8 17.9 ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 12.416
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_qhrgs
_database_code_depnum_ccdc_archive 'CCDC 1582749'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2017-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        N-(benzo[d]thiazol-2-yl)-3-phenylpropanamide
_chemical_formula_moiety         'C16 H14 N2 O S'
_chemical_formula_sum            'C16 H14 N2 O S'
_chemical_formula_weight         282.35
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.97060(10)
_cell_length_b                   7.52360(10)
_cell_length_c                   33.4233(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.9090(10)
_cell_angle_gamma                90
_cell_volume                     2725.42(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8196
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8370
_cell_measurement_theta_min      2.7410
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.009
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  87.00   0.50    0.50    --    0.00  19.00 -90.00   50
  2  ω    -18.00  39.00   0.50    0.50    --    0.00  19.00 -90.00  114
  3  ω    -41.00  17.00   0.50    0.50    --    0.00 -38.00   0.00  116
  4  ω     47.00  87.00   0.50    0.50    --    0.00  57.00 -90.00   80
  5  ω     57.00 115.00   0.50    1.00    --   95.20 -45.00 120.00  116
  6  ω      6.00 117.00   0.50    1.00    --   95.20 -61.00  90.00  222
  7  ω     76.00 145.00   0.50    1.00    --   95.20  45.00-120.00  138
  8  ω     45.00 102.00   0.50    1.00    --   95.20 -30.00-150.00  114
  9  ω      6.00  38.00   0.50    1.00    --   95.20 -45.00 120.00   64
 10  ω      6.00 125.00   0.50    1.00    --   95.20 -82.00  90.00  238
 11  ω    152.00 178.00   0.50    1.00    --   95.20  30.00-150.00   52
 12  ω     92.00 185.00   0.50    1.00    --   95.20  30.00 -60.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0697938000
_diffrn_orient_matrix_UB_12      0.1655202000
_diffrn_orient_matrix_UB_13      -0.0114807000
_diffrn_orient_matrix_UB_21      0.0588135000
_diffrn_orient_matrix_UB_22      -0.1116875000
_diffrn_orient_matrix_UB_23      -0.0306215000
_diffrn_orient_matrix_UB_31      -0.1089081000
_diffrn_orient_matrix_UB_32      0.0455645000
_diffrn_orient_matrix_UB_33      -0.0332731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4812
_reflns_number_total             5388
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.071
_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)+(0.0326P)²+1.8912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C00O(H00a,H00b), C00S(H00c,H00d)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N006(H006), C5(H5), C2(H2a), C3(H3), C4(H4), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00U(H00U), C16(H16), C00W(H00W), C12(H12), C00Y(H00Y), C00Z(H00Z),
  C13(H13), C14(H14), C15(H15), C013(H013), C014(H014)
;
_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 -0.06604(3) 0.27201(5) 0.48411(2) 0.02144(11) Uani 1 1 d . . . . .
S002 S 0.62448(4) 0.28706(6) 0.47910(2) 0.02314(11) Uani 1 1 d . . . . .
O003 O -0.04059(11) 0.41679(17) 0.41186(4) 0.0277(3) Uani 1 1 d . . . . .
O1 O 0.61308(11) 0.35312(19) 0.55686(4) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.43359(12) 0.24719(19) 0.52240(4) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.359024 0.216353 0.524013 0.026 Uiso 1 1 calc R . . . .
N006 N 0.14035(12) 0.3438(2) 0.45081(4) 0.0241(3) Uani 1 1 d . . . . .
H006 H 0.219147 0.340576 0.451869 0.029 Uiso 1 1 calc R . . . .
N1 N 0.39838(12) 0.18359(19) 0.45340(4) 0.0215(3) Uani 1 1 d . . . . .
N008 N 0.16400(12) 0.23094(19) 0.51677(4) 0.0222(3) Uani 1 1 d . . . . .
C009 C -0.03521(15) 0.1852(2) 0.53292(5) 0.0214(3) Uani 1 1 d . . . . .
C00A C 0.07149(15) 0.4088(2) 0.41612(5) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.46109(15) 0.1788(2) 0.42023(5) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.41021(16) 0.1256(2) 0.38115(5) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.328576 0.088026 0.375530 0.028 Uiso 1 1 calc R . . . .
C7 C 0.47285(15) 0.2354(2) 0.48523(5) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.44596(15) 0.2984(2) 0.59444(5) 0.0220(3) Uani 1 1 d . . . . .
H9A H 0.423645 0.176237 0.599160 0.026 Uiso 1 1 calc R . . . .
H9B H 0.370519 0.367629 0.589760 0.026 Uiso 1 1 calc R . . . .
C00F C 0.09250(14) 0.2832(2) 0.48408(5) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.50697(15) 0.3055(2) 0.55701(5) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.65906(16) 0.2365(2) 0.39759(5) 0.0251(4) Uani 1 1 d . . . . .
H2A H 0.740906 0.273174 0.402996 0.030 Uiso 1 1 calc R . . . .
C1 C 0.58508(15) 0.2316(2) 0.42808(5) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.60605(17) 0.1846(2) 0.35906(5) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.653229 0.186417 0.338220 0.034 Uiso 1 1 calc R . . . .
C4 C 0.48344(17) 0.1297(2) 0.35090(5) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.450233 0.095311 0.324751 0.032 Uiso 1 1 calc R . . . .
C10 C 0.52761(16) 0.3686(2) 0.63224(5) 0.0248(4) Uani 1 1 d . . . . .
H10A H 0.609683 0.318779 0.633569 0.030 Uiso 1 1 calc R . . . .
H10B H 0.534465 0.496715 0.630108 0.030 Uiso 1 1 calc R . . . .
C00M C 0.03299(17) 0.3408(2) 0.32048(5) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.47838(17) 0.3238(2) 0.67092(5) 0.0253(4) Uani 1 1 d . . . . .
C00O C 0.14781(16) 0.4748(3) 0.38515(5) 0.0271(4) Uani 1 1 d . . . . .
H00A H 0.211062 0.387644 0.382312 0.033 Uiso 1 1 calc R . . . .
H00B H 0.188792 0.584203 0.394924 0.033 Uiso 1 1 calc R . . . .
C00P C 0.13783(16) 0.1098(2) 0.58381(5) 0.0256(4) Uani 1 1 d . . . . .
H00P H 0.222411 0.102801 0.592521 0.031 Uiso 1 1 calc R . . . .
C00Q C -0.11803(16) 0.1283(2) 0.55790(5) 0.0275(4) Uani 1 1 d . . . . .
H00Q H -0.202725 0.133350 0.549275 0.033 Uiso 1 1 calc R . . . .
C00R C 0.09259(15) 0.1749(2) 0.54544(5) 0.0212(3) Uani 1 1 d . . . . .
C00S C 0.07126(17) 0.5086(2) 0.34369(5) 0.0293(4) Uani 1 1 d . . . . .
H00C H -0.002139 0.574837 0.347292 0.035 Uiso 1 1 calc R . . . .
H00D H 0.118842 0.581651 0.327833 0.035 Uiso 1 1 calc R . . . .
C00T C 0.05607(17) 0.0559(2) 0.60877(5) 0.0294(4) Uani 1 1 d . . . . .
H00T H 0.085807 0.013422 0.634571 0.035 Uiso 1 1 calc R . . . .
C00U C -0.07081(17) 0.0644(3) 0.59575(6) 0.0317(4) Uani 1 1 d . . . . .
H00U H -0.124550 0.026219 0.612938 0.038 Uiso 1 1 calc R . . . .
C16 C 0.35285(18) 0.3341(3) 0.67353(6) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.298026 0.375517 0.651472 0.037 Uiso 1 1 calc R . . . .
C00W C -0.08996(18) 0.2966(3) 0.30862(5) 0.0319(4) Uani 1 1 d . . . . .
H00W H -0.151207 0.370632 0.315602 0.038 Uiso 1 1 calc R . . . .
C12 C 0.55764(19) 0.2647(3) 0.70477(6) 0.0331(4) Uani 1 1 d . . . . .
H12 H 0.641973 0.259604 0.704049 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.12228(19) 0.2262(3) 0.30952(5) 0.0345(4) Uani 1 1 d . . . . .
H00Y H 0.205361 0.253507 0.316995 0.041 Uiso 1 1 calc R . . . .
C00Z C -0.1229(2) 0.1430(3) 0.28645(6) 0.0432(5) Uani 1 1 d . . . . .
H00Z H -0.205857 0.115771 0.278541 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5129(2) 0.2129(3) 0.73976(6) 0.0427(5) Uani 1 1 d . . . . .
H13 H 0.567218 0.172319 0.762017 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3886(2) 0.2214(3) 0.74154(6) 0.0437(5) Uani 1 1 d . . . . .
H14 H 0.358653 0.185666 0.764821 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3086(2) 0.2834(3) 0.70854(6) 0.0400(5) Uani 1 1 d . . . . .
H15 H 0.224655 0.291335 0.709766 0.048 Uiso 1 1 calc R . . . .
C013 C 0.0892(2) 0.0726(3) 0.28772(6) 0.0465(6) Uani 1 1 d . . . . .
H013 H 0.150063 -0.002606 0.280882 0.056 Uiso 1 1 calc R . . . .
C014 C -0.0334(3) 0.0308(3) 0.27610(6) 0.0503(6) Uani 1 1 d . . . . .
H014 H -0.055621 -0.072272 0.261408 0.060 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 C009 1.7412(17) . ?
S001 C00F 1.7415(16) . ?
S002 C7 1.7510(16) . ?
S002 C1 1.7437(17) . ?
O003 C00A 1.217(2) . ?
O1 C8 1.219(2) . ?
N2 H2 0.8600 . ?
N2 C7 1.379(2) . ?
N2 C8 1.375(2) . ?
N006 H006 0.8600 . ?
N006 C00A 1.372(2) . ?
N006 C00F 1.379(2) . ?
N1 C6 1.393(2) . ?
N1 C7 1.297(2) . ?
N008 C00F 1.303(2) . ?
N008 C00R 1.394(2) . ?
C009 C00Q 1.393(2) . ?
C009 C00R 1.402(2) . ?
C00A C00O 1.512(2) . ?
C6 C5 1.397(2) . ?
C6 C1 1.402(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.509(2) . ?
C9 C10 1.526(2) . ?
C2 H2A 0.9300 . ?
C2 C1 1.398(2) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(2) . ?
C00M C00S 1.507(3) . ?
C00M C00W 1.386(3) . ?
C00M C00Y 1.396(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.389(3) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C00S 1.526(2) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.390(2) . ?
C00P C00T 1.377(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.377(3) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.394(3) . ?
C00U H00U 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.388(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.384(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.378(3) . ?
C014 H014 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
C009 S001 C00F 88.24(8) . . ?
C1 S002 C7 88.01(8) . . ?
C7 N2 H2 118.2 . . ?
C8 N2 H2 118.2 . . ?
C8 N2 C7 123.67(14) . . ?
C00A N006 H006 117.6 . . ?
C00A N006 C00F 124.81(14) . . ?
C00F N006 H006 117.6 . . ?
C7 N1 C6 109.56(14) . . ?
C00F N008 C00R 109.77(14) . . ?
C00Q C009 S001 128.81(13) . . ?
C00Q C009 C00R 121.27(16) . . ?
C00R C009 S001 109.92(12) . . ?
O003 C00A N006 122.05(15) . . ?
O003 C00A C00O 124.04(15) . . ?
N006 C00A C00O 113.87(14) . . ?
N1 C6 C5 125.21(15) . . ?
N1 C6 C1 115.34(14) . . ?
C5 C6 C1 119.45(15) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.86(16) . . ?
C4 C5 H5 120.6 . . ?
N2 C7 S002 121.74(12) . . ?
N1 C7 S002 117.37(12) . . ?
N1 C7 N2 120.88(14) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.29(14) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N006 C00F S001 121.42(12) . . ?
N008 C00F S001 117.17(12) . . ?
N008 C00F N006 121.40(14) . . ?
O1 C8 N2 121.72(15) . . ?
O1 C8 C9 124.09(15) . . ?
N2 C8 C9 114.15(14) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C3 C2 C1 117.58(16) . . ?
C6 C1 S002 109.70(12) . . ?
C2 C1 S002 128.51(14) . . ?
C2 C1 C6 121.79(16) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.29(16) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.01(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.85(14) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C00W C00M C00S 121.96(17) . . ?
C00W C00M C00Y 117.91(18) . . ?
C00Y C00M C00S 120.12(17) . . ?
C16 C11 C10 121.79(16) . . ?
C12 C11 C10 120.38(16) . . ?
C12 C11 C16 117.79(17) . . ?
C00A C00O H00A 109.0 . . ?
C00A C00O H00B 109.0 . . ?
C00A C00O C00S 113.02(14) . . ?
H00A C00O H00B 107.8 . . ?
C00S C00O H00A 109.0 . . ?
C00S C00O H00B 109.0 . . ?
C00R C00P H00P 120.3 . . ?
C00T C00P H00P 120.3 . . ?
C00T C00P C00R 119.31(16) . . ?
C009 C00Q H00Q 121.0 . . ?
C00U C00Q C009 118.05(16) . . ?
C00U C00Q H00Q 121.0 . . ?
N008 C00R C009 114.88(15) . . ?
C00P C00R N008 125.61(15) . . ?
C00P C00R C009 119.51(15) . . ?
C00M C00S C00O 113.44(15) . . ?
C00M C00S H00C 108.9 . . ?
C00M C00S H00D 108.9 . . ?
C00O C00S H00C 108.9 . . ?
C00O C00S H00D 108.9 . . ?
H00C C00S H00D 107.7 . . ?
C00P C00T H00T 119.7 . . ?
C00P C00T C00U 120.65(17) . . ?
C00U C00T H00T 119.7 . . ?
C00Q C00U C00T 121.20(16) . . ?
C00Q C00U H00U 119.4 . . ?
C00T C00U H00U 119.4 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.99(19) . . ?
C15 C16 H16 119.5 . . ?
C00M C00W H00W 119.6 . . ?
C00M C00W C00Z 120.89(19) . . ?
C00Z C00W H00W 119.6 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C00M C00Y H00Y 119.4 . . ?
C013 C00Y C00M 121.1(2) . . ?
C013 C00Y H00Y 119.4 . . ?
C00W C00Z H00Z 119.8 . . ?
C014 C00Z C00W 120.4(2) . . ?
C014 C00Z H00Z 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.54(19) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C00Y C013 H013 119.9 . . ?
C014 C013 C00Y 120.2(2) . . ?
C014 C013 H013 119.9 . . ?
C00Z C014 H014 120.3 . . ?
C013 C014 C00Z 119.5(2) . . ?
C013 C014 H014 120.3 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.596
