# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_sb872_hy
_database_code_depnum_ccdc_archive 'CCDC 1484278'
_audit_update_record             
;
2016-06-09 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 N-benzyl-4-methyl-N-(1-phenyl-1H-pyrazol-4-yl)benzenesulfonamide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N3 O2 S'
_chemical_formula_sum            'C23 H21 N3 O2 S'
_chemical_formula_weight         403.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.8632(5)
_cell_length_b                   5.6827(2)
_cell_length_c                   20.8486(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.486(1)
_cell_angle_gamma                90
_cell_volume                     1964.52(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      72.0

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.665
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 10+1 runs, 1885 frames, 20/30/40 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with Photon100 detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            20213
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         72.015
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3835
_reflns_number_gt                3333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+1.3646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00065(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3835
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.35454(7) 0.6458(2) 0.18351(6) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.37818(8) 0.8710(2) 0.19702(7) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.45782(10) 0.8586(3) 0.21393(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.4917 0.9907 0.2262 0.029 Uiso 1 1 calc R U . . .
C4 C 0.48580(9) 0.6279(3) 0.21159(7) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.41763(9) 0.4943(3) 0.19236(8) 0.0198(3) Uani 1 1 d . . . . .
H5 H 0.4152 0.3285 0.1865 0.024 Uiso 1 1 calc R U . . .
N6 N 0.56744(7) 0.5498(2) 0.22963(6) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.62171(9) 0.7126(3) 0.27206(7) 0.0194(3) Uani 1 1 d . . . . .
H7A H 0.6150 0.8731 0.2534 0.023 Uiso 1 1 calc R U . . .
H7B H 0.6783 0.6639 0.2731 0.023 Uiso 1 1 calc R U . . .
C8 C 0.60515(9) 0.7174(3) 0.34089(7) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.57090(9) 0.5282(3) 0.36792(8) 0.0224(3) Uani 1 1 d . . . . .
H9 H 0.5515 0.3968 0.3415 0.027 Uiso 1 1 calc R U . . .
C10 C 0.56483(11) 0.5301(3) 0.43355(9) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.5414 0.4000 0.4517 0.036 Uiso 1 1 calc R U . . .
C11 C 0.59282(11) 0.7210(4) 0.47256(9) 0.0328(4) Uani 1 1 d . . . . .
H11 H 0.5891 0.7214 0.5175 0.039 Uiso 1 1 calc R U . . .
C12 C 0.62613(11) 0.9106(4) 0.44556(9) 0.0317(4) Uani 1 1 d . . . . .
H12 H 0.6454 1.0419 0.4720 0.038 Uiso 1 1 calc R U . . .
C13 C 0.63145(10) 0.9101(3) 0.38015(8) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.6533 1.0429 0.3618 0.030 Uiso 1 1 calc R U . . .
S14 S 0.60832(2) 0.41128(7) 0.17357(2) 0.01860(11) Uani 1 1 d . . . . .
O15 O 0.68432(7) 0.3241(2) 0.20732(6) 0.0255(3) Uani 1 1 d . . . . .
O16 O 0.54845(7) 0.2508(2) 0.14191(6) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.62598(9) 0.6242(3) 0.11666(7) 0.0186(3) Uani 1 1 d . . . . .
C18 C 0.56975(10) 0.6519(3) 0.05952(8) 0.0252(4) Uani 1 1 d . . . . .
H18 H 0.5224 0.5580 0.0517 0.030 Uiso 1 1 calc R U . . .
C19 C 0.58334(11) 0.8175(3) 0.01407(8) 0.0275(4) Uani 1 1 d . . . . .
H19 H 0.5455 0.8340 -0.0254 0.033 Uiso 1 1 calc R U . . .
C20 C 0.65155(10) 0.9601(3) 0.02521(8) 0.0245(4) Uani 1 1 d . . . . .
C21 C 0.70616(10) 0.9324(3) 0.08347(8) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.7527 1.0299 0.0919 0.031 Uiso 1 1 calc R U . . .
C22 C 0.69424(9) 0.7667(3) 0.12923(8) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.7321 0.7501 0.1687 0.027 Uiso 1 1 calc R U . . .
C23 C 0.66547(12) 1.1426(4) -0.02384(9) 0.0344(4) Uani 1 1 d . . . . .
H23A H 0.6674 1.2991 -0.0038 0.052 Uiso 1 1 calc R U . . .
H23B H 0.6213 1.1370 -0.0616 0.052 Uiso 1 1 calc R U . . .
H23C H 0.7167 1.1108 -0.0381 0.052 Uiso 1 1 calc R U . . .
C24 C 0.27090(9) 0.5919(3) 0.16488(7) 0.0188(3) Uani 1 1 d . . . . .
C25 C 0.24695(10) 0.3819(3) 0.13334(9) 0.0291(4) Uani 1 1 d . . . . .
H25 H 0.2859 0.2744 0.1230 0.035 Uiso 1 1 calc R U . . .
C26 C 0.16503(11) 0.3308(4) 0.11698(10) 0.0340(4) Uani 1 1 d . . . . .
H26 H 0.1480 0.1869 0.0957 0.041 Uiso 1 1 calc R U . . .
C27 C 0.10822(10) 0.4878(4) 0.13151(9) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.0524 0.4519 0.1203 0.039 Uiso 1 1 calc R U . . .
C28 C 0.13309(10) 0.6973(4) 0.16238(9) 0.0312(4) Uani 1 1 d . . . . .
H28 H 0.0940 0.8059 0.1719 0.037 Uiso 1 1 calc R U . . .
C29 C 0.21451(10) 0.7508(3) 0.17958(8) 0.0244(4) Uani 1 1 d . . . . .
H29 H 0.2313 0.8945 0.2011 0.029 Uiso 1 1 calc R U . . .


_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
N1 N2 1.3543(19) . ?
N1 C5 1.355(2) . ?
N1 C24 1.4265(19) . ?
N2 C3 1.327(2) . ?
C3 C4 1.398(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(2) . ?
C4 N6 1.4299(19) . ?
C5 H5 0.9500 . ?
N6 C7 1.4766(19) . ?
N6 S14 1.6598(13) . ?
C7 C8 1.511(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.388(2) . ?
C8 C13 1.391(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
S14 O16 1.4299(12) . ?
S14 O15 1.4335(11) . ?
S14 C17 1.7576(17) . ?
C17 C18 1.390(2) . ?
C17 C22 1.393(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C23 1.505(2) . ?
C21 C22 1.381(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.386(2) . ?
C24 C25 1.386(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

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
N2 N1 C5 112.21(13) . . ?
N2 N1 C24 119.92(13) . . ?
C5 N1 C24 127.83(14) . . ?
C3 N2 N1 104.52(13) . . ?
N2 C3 C4 111.85(14) . . ?
N2 C3 H3 124.1 . . ?
C4 C3 H3 124.1 . . ?
C5 C4 C3 104.98(14) . . ?
C5 C4 N6 128.27(15) . . ?
C3 C4 N6 126.64(14) . . ?
N1 C5 C4 106.44(14) . . ?
N1 C5 H5 126.8 . . ?
C4 C5 H5 126.8 . . ?
C4 N6 C7 115.18(13) . . ?
C4 N6 S14 117.73(10) . . ?
C7 N6 S14 115.30(10) . . ?
N6 C7 C8 112.26(13) . . ?
N6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 118.88(15) . . ?
C9 C8 C7 122.27(14) . . ?
C13 C8 C7 118.62(15) . . ?
C8 C9 C10 120.26(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.36(17) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.45(16) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.29(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.73(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O16 S14 O15 119.95(7) . . ?
O16 S14 N6 106.18(7) . . ?
O15 S14 N6 105.49(7) . . ?
O16 S14 C17 108.64(7) . . ?
O15 S14 C17 108.86(7) . . ?
N6 S14 C17 106.97(7) . . ?
C18 C17 C22 120.46(15) . . ?
C18 C17 S14 118.93(13) . . ?
C22 C17 S14 120.59(12) . . ?
C19 C18 C17 119.46(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.10(15) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.36(16) . . ?
C19 C20 C23 120.96(16) . . ?
C21 C20 C23 120.67(16) . . ?
C22 C21 C20 121.53(15) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 119.06(15) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.89(15) . . ?
C29 C24 N1 118.95(15) . . ?
C25 C24 N1 120.16(15) . . ?
C24 C25 C26 119.10(17) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.53(18) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.63(16) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.75(17) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.10(17) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?

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
C5 N1 N2 C3 0.67(18) . . . . ?
C24 N1 N2 C3 178.46(14) . . . . ?
N1 N2 C3 C4 -0.10(19) . . . . ?
N2 C3 C4 C5 -0.5(2) . . . . ?
N2 C3 C4 N6 -176.81(14) . . . . ?
N2 N1 C5 C4 -0.97(18) . . . . ?
C24 N1 C5 C4 -178.55(14) . . . . ?
C3 C4 C5 N1 0.83(17) . . . . ?
N6 C4 C5 N1 177.10(14) . . . . ?
C5 C4 N6 C7 -156.37(15) . . . . ?
C3 C4 N6 C7 19.1(2) . . . . ?
C5 C4 N6 S14 62.3(2) . . . . ?
C3 C4 N6 S14 -122.18(16) . . . . ?
C4 N6 C7 C8 72.46(17) . . . . ?
S14 N6 C7 C8 -145.26(11) . . . . ?
N6 C7 C8 C9 26.1(2) . . . . ?
N6 C7 C8 C13 -159.47(14) . . . . ?
C13 C8 C9 C10 -1.4(2) . . . . ?
C7 C8 C9 C10 172.96(15) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 -1.4(3) . . . . ?
C9 C8 C13 C12 2.1(2) . . . . ?
C7 C8 C13 C12 -172.48(15) . . . . ?
C4 N6 S14 O16 -43.32(13) . . . . ?
C7 N6 S14 O16 175.41(11) . . . . ?
C4 N6 S14 O15 -171.63(12) . . . . ?
C7 N6 S14 O15 47.10(13) . . . . ?
C4 N6 S14 C17 72.57(13) . . . . ?
C7 N6 S14 C17 -68.71(12) . . . . ?
O16 S14 C17 C18 17.19(15) . . . . ?
O15 S14 C17 C18 149.42(13) . . . . ?
N6 S14 C17 C18 -97.04(14) . . . . ?
O16 S14 C17 C22 -164.28(13) . . . . ?
O15 S14 C17 C22 -32.05(15) . . . . ?
N6 S14 C17 C22 81.49(14) . . . . ?
C22 C17 C18 C19 2.1(3) . . . . ?
S14 C17 C18 C19 -179.41(14) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C23 -179.00(17) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C23 C20 C21 C22 179.68(17) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
S14 C17 C22 C21 -179.91(13) . . . . ?
N2 N1 C24 C29 -19.4(2) . . . . ?
C5 N1 C24 C29 157.97(16) . . . . ?
N2 N1 C24 C25 161.39(15) . . . . ?
C5 N1 C24 C25 -21.2(2) . . . . ?
C29 C24 C25 C26 -0.6(3) . . . . ?
N1 C24 C25 C26 178.54(16) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
N1 C24 C29 C28 -179.06(15) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O16 0.95 2.61 3.223(2) 122.9 1_565
C5 H5 N2 0.95 2.69 3.609(2) 162.2 1_545
C7 H7B O15 0.99 2.38 2.886(2) 110.8 .
C7 H7B O15 0.99 2.45 3.2824(18) 141.0 2_655

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_sb873_hy
_database_code_depnum_ccdc_archive 'CCDC 1484279'
_audit_update_record             
;
2016-06-09 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N-benzyl-4-methyl-N-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)benzenesulfonamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 F3 N3 O2 S'
_chemical_formula_sum            'C24 H20 F3 N3 O2 S'
_chemical_formula_weight         471.49

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9736(3)
_cell_length_b                   9.6554(5)
_cell_length_c                   19.0149(9)
_cell_angle_alpha                83.760(2)
_cell_angle_beta                 86.840(2)
_cell_angle_gamma                77.757(2)
_cell_volume                     1064.86(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8072
_cell_measurement_theta_min      4.7
_cell_measurement_theta_max      72.1

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.833
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 10+1 runs, 1764 frames, 15/20/25/30 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with Photon100 detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            11969
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         72.140
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4112
_reflns_number_gt                3650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF

_refine_special_details          
;p-CF3-phenyl group (phenyl ring) disordered. Use of restraints SAME, FLAT) 
and constraints (EADP) for the refinement. Disordered atoms refined
isotropically., disorder of the phenyl ring in the p-CF3-phenyl group
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.7860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4112
_refine_ls_number_parameters     292
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2654(2) 0.46463(14) 0.67473(7) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.4592(2) 0.51949(15) 0.67250(7) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.4541(3) 0.57335(17) 0.73379(9) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.5670 0.6201 0.7476 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2599(3) 0.55271(16) 0.77610(8) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.1438(3) 0.48222(17) 0.73658(8) 0.0167(3) Uani 1 1 d . . . . .
H5 H 0.0051 0.4516 0.7499 0.020 Uiso 1 1 calc R U . . .
N6 N 0.1856(2) 0.60079(14) 0.84356(7) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.3704(3) 0.59143(17) 0.89461(9) 0.0185(3) Uani 1 1 d . . . . .
H7A H 0.3030 0.6331 0.9383 0.022 Uiso 1 1 calc R U . . .
H7B H 0.4828 0.6474 0.8736 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4914(3) 0.43889(17) 0.91313(8) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.7200(3) 0.39377(18) 0.89238(9) 0.0214(4) Uani 1 1 d . . . . .
H9 H 0.7984 0.4588 0.8656 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8346(3) 0.25447(19) 0.91056(10) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.9901 0.2243 0.8957 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7218(3) 0.15958(18) 0.95038(9) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.7993 0.0641 0.9625 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4946(3) 0.20483(18) 0.97248(9) 0.0208(3) Uani 1 1 d . . . . .
H12 H 0.4177 0.1405 1.0005 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3801(3) 0.34349(17) 0.95379(9) 0.0177(3) Uani 1 1 d . . . . .
H13 H 0.2246 0.3736 0.9688 0.021 Uiso 1 1 calc R U . . .
S14 S -0.00514(6) 0.75556(4) 0.83890(2) 0.01659(11) Uani 1 1 d . . . . .
O15 O -0.17148(19) 0.74334(13) 0.78985(7) 0.0228(3) Uani 1 1 d . . . . .
O16 O -0.0744(2) 0.78232(13) 0.91017(6) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.1511(3) 0.88271(16) 0.80246(9) 0.0165(3) Uani 1 1 d . . . . .
C18 C 0.2571(3) 0.95146(18) 0.84720(9) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.2306 0.9388 0.8970 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4021(3) 1.03883(19) 0.81831(11) 0.0272(4) Uani 1 1 d . . . . .
H19 H 0.4727 1.0875 0.8487 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4462(3) 1.05652(18) 0.74569(11) 0.0252(4) Uani 1 1 d . . . . .
C21 C 0.3351(3) 0.98864(19) 0.70188(10) 0.0259(4) Uani 1 1 d . . . . .
H21 H 0.3605 1.0020 0.6521 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1880(3) 0.90178(18) 0.72952(9) 0.0216(4) Uani 1 1 d . . . . .
H22 H 0.1132 0.8558 0.6990 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6183(3) 1.1438(2) 0.71666(14) 0.0398(5) Uani 1 1 d . . . . .
H23A H 0.7733 1.0908 0.7276 0.060 Uiso 1 1 calc R U . . .
H23B H 0.5882 1.2339 0.7383 0.060 Uiso 1 1 calc R U . . .
H23C H 0.6051 1.1635 0.6652 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2162(3) 0.39816(16) 0.61618(8) 0.0169(3) Uani 1 1 d D . . . .
C25 C 0.0619(5) 0.3094(3) 0.62396(17) 0.0192(5) Uiso 0.5153(19) 1 d D . P A 1
H25 H -0.0169 0.2941 0.6679 0.023 Uiso 0.5153(19) 1 calc R U P A 1
C26 C 0.0248(5) 0.2430(3) 0.56580(17) 0.0208(5) Uiso 0.5153(19) 1 d D . P A 1
H26 H -0.0807 0.1813 0.5706 0.025 Uiso 0.5153(19) 1 calc R U P A 1
C27 C 0.1349(3) 0.26355(18) 0.50204(9) 0.0229(4) Uani 1 1 d D . . . .
C28 C 0.2928(6) 0.3582(4) 0.49511(18) 0.0221(5) Uiso 0.5153(19) 1 d D . P A 1
H28 H 0.3714 0.3744 0.4512 0.026 Uiso 0.5153(19) 1 calc R U P A 1
C29 C 0.3299(5) 0.4257(4) 0.55265(17) 0.0200(5) Uiso 0.5153(19) 1 d D . P A 1
H29 H 0.4318 0.4897 0.5486 0.024 Uiso 0.5153(19) 1 calc R U P A 1
C25A C 0.0003(6) 0.3717(3) 0.60814(17) 0.0192(5) Uiso 0.4847(19) 1 d D . P A 2
H25A H -0.1192 0.4006 0.6419 0.023 Uiso 0.4847(19) 1 calc R U P A 2
C26A C -0.0431(6) 0.3037(3) 0.55153(17) 0.0208(5) Uiso 0.4847(19) 1 d D . P A 2
H26A H -0.1906 0.2847 0.5463 0.025 Uiso 0.4847(19) 1 calc R U P A 2
C28A C 0.3469(6) 0.2847(4) 0.50898(19) 0.0221(5) Uiso 0.4847(19) 1 d D . P A 2
H28A H 0.4653 0.2538 0.4753 0.026 Uiso 0.4847(19) 1 calc R U P A 2
C29A C 0.3918(6) 0.3519(4) 0.56580(18) 0.0200(5) Uiso 0.4847(19) 1 d D . P A 2
H29A H 0.5418 0.3672 0.5710 0.024 Uiso 0.4847(19) 1 calc R U P A 2
C30 C 0.0968(3) 0.1889(2) 0.44037(10) 0.0306(4) Uani 1 1 d . . . . .
F31 F 0.2260(3) 0.05779(14) 0.44188(8) 0.0612(4) Uani 1 1 d . . . . .
F32 F -0.1183(3) 0.1733(2) 0.43764(8) 0.0642(5) Uani 1 1 d . . . . .
F33 F 0.1478(3) 0.25533(15) 0.37868(6) 0.0501(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.355(2) . ?
N1 N2 1.3681(19) . ?
N1 C24 1.418(2) . ?
N2 C3 1.323(2) . ?
C3 C4 1.412(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(2) . ?
C4 N6 1.427(2) . ?
C5 H5 0.9500 . ?
N6 C7 1.492(2) . ?
N6 S14 1.6732(14) . ?
C7 C8 1.510(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.391(2) . ?
C8 C13 1.392(2) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
S14 O16 1.4295(13) . ?
S14 O15 1.4307(12) . ?
S14 C17 1.7571(16) . ?
C17 C18 1.388(2) . ?
C17 C22 1.391(2) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C23 1.509(3) . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.378(3) . ?
C24 C29 1.381(4) . ?
C24 C25A 1.386(4) . ?
C24 C29A 1.414(4) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(4) . ?
C26 H26 0.9500 . ?
C27 C28A 1.341(4) . ?
C27 C26A 1.400(4) . ?
C27 C28 1.438(4) . ?
C27 C30 1.493(2) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C25A C26A 1.383(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C28A C29A 1.386(5) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30 F33 1.327(2) . ?
C30 F32 1.329(2) . ?
C30 F31 1.334(2) . ?

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
C5 N1 N2 112.09(13) . . ?
C5 N1 C24 128.41(13) . . ?
N2 N1 C24 119.50(13) . . ?
C3 N2 N1 104.52(13) . . ?
N2 C3 C4 111.59(14) . . ?
N2 C3 H3 124.2 . . ?
C4 C3 H3 124.2 . . ?
C5 C4 C3 105.17(14) . . ?
C5 C4 N6 125.65(14) . . ?
C3 C4 N6 129.07(14) . . ?
N1 C5 C4 106.63(14) . . ?
N1 C5 H5 126.7 . . ?
C4 C5 H5 126.7 . . ?
C4 N6 C7 115.63(13) . . ?
C4 N6 S14 113.66(10) . . ?
C7 N6 S14 114.00(10) . . ?
N6 C7 C8 111.23(13) . . ?
N6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 119.10(15) . . ?
C9 C8 C7 120.11(15) . . ?
C13 C8 C7 120.72(15) . . ?
C10 C9 C8 120.59(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.99(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.69(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.23(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.39(15) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O16 S14 O15 120.05(7) . . ?
O16 S14 N6 106.47(7) . . ?
O15 S14 N6 106.14(7) . . ?
O16 S14 C17 108.99(8) . . ?
O15 S14 C17 109.36(8) . . ?
N6 S14 C17 104.71(7) . . ?
C18 C17 C22 120.63(16) . . ?
C18 C17 S14 119.37(13) . . ?
C22 C17 S14 119.63(13) . . ?
C19 C18 C17 119.13(16) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.22(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.61(16) . . ?
C21 C20 C23 121.68(19) . . ?
C19 C20 C23 119.68(18) . . ?
C22 C21 C20 121.16(17) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 119.22(16) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 122.6(2) . . ?
C25A C24 C29A 118.5(2) . . ?
C25 C24 N1 120.21(18) . . ?
C29 C24 N1 117.22(18) . . ?
C25A C24 N1 121.53(19) . . ?
C29A C24 N1 119.96(19) . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28A C27 C26A 122.2(2) . . ?
C26 C27 C28 118.6(2) . . ?
C28A C27 C30 117.2(2) . . ?
C26 C27 C30 121.5(2) . . ?
C26A C27 C30 120.6(2) . . ?
C28 C27 C30 120.0(2) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C24 C29 C28 118.8(3) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C26A C25A C24 120.7(3) . . ?
C26A C25A H25A 119.6 . . ?
C24 C25A H25A 119.6 . . ?
C25A C26A C27 118.6(3) . . ?
C25A C26A H26A 120.7 . . ?
C27 C26A H26A 120.7 . . ?
C27 C28A C29A 119.4(3) . . ?
C27 C28A H28A 120.3 . . ?
C29A C28A H28A 120.3 . . ?
C28A C29A C24 120.5(3) . . ?
C28A C29A H29A 119.7 . . ?
C24 C29A H29A 119.7 . . ?
F33 C30 F32 106.93(17) . . ?
F33 C30 F31 105.51(16) . . ?
F32 C30 F31 105.71(17) . . ?
F33 C30 C27 112.93(16) . . ?
F32 C30 C27 112.90(16) . . ?
F31 C30 C27 112.28(16) . . ?

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
C5 N1 N2 C3 -0.85(18) . . . . ?
C24 N1 N2 C3 179.71(13) . . . . ?
N1 N2 C3 C4 0.59(18) . . . . ?
N2 C3 C4 C5 -0.14(19) . . . . ?
N2 C3 C4 N6 -176.43(15) . . . . ?
N2 N1 C5 C4 0.78(18) . . . . ?
C24 N1 C5 C4 -179.84(14) . . . . ?
C3 C4 C5 N1 -0.38(17) . . . . ?
N6 C4 C5 N1 176.08(14) . . . . ?
C5 C4 N6 C7 143.98(16) . . . . ?
C3 C4 N6 C7 -40.4(2) . . . . ?
C5 C4 N6 S14 -81.38(18) . . . . ?
C3 C4 N6 S14 94.21(18) . . . . ?
C4 N6 C7 C8 -62.88(17) . . . . ?
S14 N6 C7 C8 162.63(11) . . . . ?
N6 C7 C8 C9 113.43(17) . . . . ?
N6 C7 C8 C13 -69.57(19) . . . . ?
C13 C8 C9 C10 1.5(2) . . . . ?
C7 C8 C9 C10 178.50(15) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C9 C8 C13 C12 -0.9(2) . . . . ?
C7 C8 C13 C12 -177.93(15) . . . . ?
C4 N6 S14 O16 175.54(11) . . . . ?
C7 N6 S14 O16 -49.06(12) . . . . ?
C4 N6 S14 O15 46.55(12) . . . . ?
C7 N6 S14 O15 -178.05(11) . . . . ?
C4 N6 S14 C17 -69.09(12) . . . . ?
C7 N6 S14 C17 66.31(12) . . . . ?
O16 S14 C17 C18 22.98(15) . . . . ?
O15 S14 C17 C18 156.00(13) . . . . ?
N6 S14 C17 C18 -90.62(14) . . . . ?
O16 S14 C17 C22 -164.06(13) . . . . ?
O15 S14 C17 C22 -31.04(15) . . . . ?
N6 S14 C17 C22 82.34(14) . . . . ?
C22 C17 C18 C19 -0.5(2) . . . . ?
S14 C17 C18 C19 172.41(13) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C21 2.3(3) . . . . ?
C18 C19 C20 C23 -175.51(17) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C23 C20 C21 C22 176.03(17) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C18 C17 C22 C21 1.0(2) . . . . ?
S14 C17 C22 C21 -171.84(13) . . . . ?
C5 N1 C24 C25 -17.2(2) . . . . ?
N2 N1 C24 C25 162.18(16) . . . . ?
C5 N1 C24 C29 163.3(2) . . . . ?
N2 N1 C24 C29 -17.3(2) . . . . ?
C5 N1 C24 C25A 16.3(2) . . . . ?
N2 N1 C24 C25A -164.37(16) . . . . ?
C5 N1 C24 C29A -161.1(2) . . . . ?
N2 N1 C24 C29A 18.2(2) . . . . ?
C29 C24 C25 C26 1.56(19) . . . . ?
N1 C24 C25 C26 -177.92(14) . . . . ?
C24 C25 C26 C27 -0.25(15) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C27 C30 178.67(13) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C30 C27 C28 C29 -179.1(2) . . . . ?
C25 C24 C29 C28 -2.0(3) . . . . ?
N1 C24 C29 C28 177.5(2) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C29A C24 C25A C26A -0.99(18) . . . . ?
N1 C24 C25A C26A -178.47(14) . . . . ?
C24 C25A C26A C27 -0.73(15) . . . . ?
C28A C27 C26A C25A 2.2(3) . . . . ?
C30 C27 C26A C25A 179.53(13) . . . . ?
C26A C27 C28A C29A -1.8(4) . . . . ?
C30 C27 C28A C29A -179.2(2) . . . . ?
C27 C28A C29A C24 0.0(5) . . . . ?
C25A C24 C29A C28A 1.4(4) . . . . ?
N1 C24 C29A C28A 178.9(2) . . . . ?
C28A C27 C30 F33 -58.3(3) . . . . ?
C26 C27 C30 F33 157.45(19) . . . . ?
C26A C27 C30 F33 124.3(2) . . . . ?
C28 C27 C30 F33 -23.3(3) . . . . ?
C28A C27 C30 F32 -179.7(2) . . . . ?
C26 C27 C30 F32 36.0(3) . . . . ?
C26A C27 C30 F32 2.8(3) . . . . ?
C28 C27 C30 F32 -144.8(2) . . . . ?
C28A C27 C30 F31 60.9(3) . . . . ?
C26 C27 C30 F31 -83.4(2) . . . . ?
C26A C27 C30 F31 -116.6(2) . . . . ?
C28 C27 C30 F31 95.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O15 0.95 2.37 3.322(2) 175.3 1_655
C25A H25A N2 0.95 2.60 3.459(4) 150.7 1_455

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.050


# start Validation Reply Form
_vrf_PLAT201_sb873_hy            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: in p-CF3-phenyl group the phenyl ring is disordered, 
disordered atomes refined isotropically.
;
# end Validation Reply Form
#==============================================================================
#_eof # End of Crystallographic Information File

