#------------------------------------------------------------------------------
#$Date: 2020-06-06 08:31:45 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243428
loop_
_publ_author_name
'Stenfors, Brock A.'
'Staples, Richard J.'
'Biros, Shannon M.'
'Ngassa, Felix N.'
_publ_section_title
;
 Crystal structure of
 N,N-diisopropyl-4-methylbenzenesulfonamide
;
_journal_coeditor_code           PK2628
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1018
_journal_page_last               1021
_journal_paper_doi               10.1107/S2056989020007185
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H21 N O2 S'
_chemical_formula_moiety         'C13 H21 N O2 S'
_chemical_formula_sum            'C13 H21 N O2 S'
_chemical_formula_weight         255.37
_chemical_name_systematic
;
N,N-Diisopropyl-4-methylbenzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1513(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.87828(18)
_cell_length_b                   6.88418(10)
_cell_length_c                   16.2080(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.095
_cell_measurement_theta_min      3.612
_cell_volume                     1365.44(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT  (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009; Bourhis et al.,
2015) and
XP (Sheldrick, 2008)
;
_computing_publication_material
;
CrystalMaker (Palmer, 2007)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      172.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.088
_diffrn_reflns_theta_min         3.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details
;
Flack x determined using 2083 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0422
_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)+(0.0814P)²+0.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4746
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2628sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1365.43(3)
_cod_database_code               2243428
_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.
;
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.765
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.25085(5) 0.34566(10) 0.27005(5) 0.0236(2) Uani d 1 . .
O O1 0.1864(2) 0.3511(4) 0.32791(17) 0.0323(6) Uani d 1 . .
O O2 0.3339(2) 0.4906(3) 0.27789(17) 0.0315(5) Uani d 1 . .
N N1 0.3086(2) 0.1339(4) 0.27951(19) 0.0249(6) Uani d 1 . .
C C1 0.1606(3) 0.3671(5) 0.1623(2) 0.0240(7) Uani d 1 . .
C C2 0.0507(3) 0.3170(5) 0.1436(2) 0.0274(7) Uani d 1 . .
H H2 0.0228 0.2759 0.1885 0.033 Uiso calc 1 . .
C C3 -0.0170(3) 0.3280(5) 0.0586(3) 0.0308(7) Uani d 1 . .
H H3 -0.0918 0.2937 0.0456 0.037 Uiso calc 1 . .
C C4 0.0219(3) 0.3880(5) -0.0081(2) 0.0298(7) Uani d 1 . .
C C5 0.1322(3) 0.4381(5) 0.0119(2) 0.0303(7) Uani d 1 . .
H H5 0.1603 0.4787 -0.0330 0.036 Uiso calc 1 . .
C C6 0.2006(3) 0.4289(5) 0.0968(2) 0.0291(7) Uani d 1 . .
H H6 0.2752 0.4652 0.1101 0.035 Uiso calc 1 . .
C C7 -0.0533(3) 0.4041(6) -0.1000(3) 0.0393(9) Uani d 1 . .
H H7A -0.1056 0.5097 -0.1038 0.059 Uiso calc 1 . .
H H7B -0.0930 0.2816 -0.1171 0.059 Uiso calc 1 . .
H H7C -0.0103 0.4315 -0.1390 0.059 Uiso calc 1 . .
C C8 0.2723(3) -0.0367(5) 0.3194(2) 0.0271(7) Uani d 1 . .
H H8 0.3160 -0.1489 0.3092 0.033 Uiso calc 1 . .
C C9 0.3011(3) -0.0184(6) 0.4176(3) 0.0365(8) Uani d 1 . .
H H9A 0.2604 0.0900 0.4318 0.055 Uiso calc 1 . .
H H9B 0.3797 0.0054 0.4428 0.055 Uiso calc 1 . .
H H9C 0.2818 -0.1391 0.4415 0.055 Uiso calc 1 . .
C C10 0.1530(3) -0.0920(6) 0.2761(3) 0.0357(8) Uani d 1 . .
H H10A 0.1378 -0.0968 0.2130 0.054 Uiso calc 1 . .
H H10B 0.1056 0.0050 0.2905 0.054 Uiso calc 1 . .
H H10C 0.1389 -0.2198 0.2971 0.054 Uiso calc 1 . .
C C11 0.3851(3) 0.0994(5) 0.2283(2) 0.0279(7) Uani d 1 . .
H H11 0.3971 0.2268 0.2030 0.034 Uiso calc 1 . .
C C12 0.3388(4) -0.0400(6) 0.1535(3) 0.0396(9) Uani d 1 . .
H H12A 0.2677 0.0079 0.1168 0.059 Uiso calc 1 . .
H H12B 0.3296 -0.1685 0.1763 0.059 Uiso calc 1 . .
H H12C 0.3890 -0.0495 0.1190 0.059 Uiso calc 1 . .
C C13 0.4957(3) 0.0315(7) 0.2889(3) 0.0405(9) Uani d 1 . .
H H13A 0.4871 -0.0953 0.3135 0.061 Uiso calc 1 . .
H H13B 0.5230 0.1260 0.3359 0.061 Uiso calc 1 . .
H H13C 0.5478 0.0203 0.2561 0.061 Uiso calc 1 . .
S S1A 0.68214(5) 0.14554(10) 0.62704(5) 0.0245(2) Uani d 1 . .
O O1A 0.7462(2) 0.1368(4) 0.71678(18) 0.0341(6) Uani d 1 . .
O O2A 0.5988(2) 0.0023(4) 0.59227(18) 0.0321(6) Uani d 1 . .
N N1A 0.6249(2) 0.3582(4) 0.60873(19) 0.0245(6) Uani d 1 . .
C C1A 0.7733(3) 0.1253(5) 0.5650(2) 0.0244(6) Uani d 1 . .
C C2A 0.8822(3) 0.1807(5) 0.6000(2) 0.0273(7) Uani d 1 . .
H H2A 0.9094 0.2242 0.6584 0.033 Uiso calc 1 . .
C C3A 0.9505(3) 0.1721(5) 0.5491(3) 0.0298(7) Uani d 1 . .
H H3A 1.0248 0.2099 0.5732 0.036 Uiso calc 1 . .
C C4A 0.9125(3) 0.1091(5) 0.4631(2) 0.0295(7) Uani d 1 . .
C C5A 0.8030(3) 0.0539(5) 0.4289(2) 0.0300(7) Uani d 1 . .
H H5A 0.7754 0.0116 0.3703 0.036 Uiso calc 1 . .
C C6A 0.7346(3) 0.0606(5) 0.4797(2) 0.0275(7) Uani d 1 . .
H H6A 0.6606 0.0207 0.4561 0.033 Uiso calc 1 . .
C C7A 0.9887(3) 0.0957(6) 0.4096(3) 0.0395(9) Uani d 1 . .
H H7AA 1.0400 -0.0115 0.4310 0.059 Uiso calc 1 . .
H H7AB 1.0293 0.2177 0.4142 0.059 Uiso calc 1 . .
H H7AC 0.9464 0.0723 0.3488 0.059 Uiso calc 1 . .
C C8A 0.6606(3) 0.5254(5) 0.6691(2) 0.0284(7) Uani d 1 . .
H H8A 0.6168 0.6393 0.6390 0.034 Uiso calc 1 . .
C C9A 0.6315(4) 0.4982(6) 0.7524(3) 0.0400(9) Uani d 1 . .
H H9AA 0.5536 0.4672 0.7381 0.060 Uiso calc 1 . .
H H9AB 0.6472 0.6181 0.7867 0.060 Uiso calc 1 . .
H H9AC 0.6749 0.3916 0.7863 0.060 Uiso calc 1 . .
C C10A 0.7800(3) 0.5825(6) 0.6868(3) 0.0396(9) Uani d 1 . .
H H10E 0.7948 0.7034 0.7204 0.059 Uiso calc 1 . .
H H10D 0.7948 0.6015 0.6316 0.059 Uiso calc 1 . .
H H10F 0.8273 0.4791 0.7199 0.059 Uiso calc 1 . .
C C11A 0.5500(3) 0.3973(5) 0.5205(2) 0.0285(7) Uani d 1 . .
H H11A 0.5371 0.2713 0.4882 0.034 Uiso calc 1 . .
C C12A 0.5984(3) 0.5382(6) 0.4700(3) 0.0382(8) Uani d 1 . .
H H12D 0.6099 0.6647 0.4992 0.057 Uiso calc 1 . .
H H12E 0.5480 0.5529 0.4110 0.057 Uiso calc 1 . .
H H12F 0.6684 0.4876 0.4674 0.057 Uiso calc 1 . .
C C13A 0.4399(3) 0.4693(6) 0.5249(3) 0.0371(8) Uani d 1 . .
H H13D 0.4116 0.3783 0.5592 0.056 Uiso calc 1 . .
H H13E 0.3883 0.4781 0.4660 0.056 Uiso calc 1 . .
H H13F 0.4489 0.5978 0.5522 0.056 Uiso calc 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 119.35(16) ?
O1 S1 N1 . . 107.65(15) ?
O1 S1 C1 . . 107.80(16) ?
O2 S1 N1 . . 107.99(14) ?
O2 S1 C1 . . 105.66(16) ?
N1 S1 C1 . . 107.92(15) ?
C8 N1 S1 . . 123.7(2) ?
C8 N1 C11 . . 117.9(3) ?
C11 N1 S1 . . 117.0(2) ?
C2 C1 S1 . . 120.1(3) ?
C6 C1 S1 . . 119.6(3) ?
C6 C1 C2 . . 120.3(3) ?
C1 C2 H2 . . 120.5 ?
C3 C2 C1 . . 119.0(3) ?
C3 C2 H2 . . 120.5 ?
C2 C3 H3 . . 119.2 ?
C2 C3 C4 . . 121.6(3) ?
C4 C3 H3 . . 119.2 ?
C3 C4 C5 . . 118.6(3) ?
C3 C4 C7 . . 121.0(3) ?
C5 C4 C7 . . 120.3(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 C4 . . 120.3(3) ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 120.2(3) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 H8 . . 105.7 ?
N1 C8 C9 . . 112.5(3) ?
N1 C8 C10 . . 114.0(3) ?
C9 C8 H8 . . 105.7 ?
C9 C8 C10 . . 112.5(3) ?
C10 C8 H8 . . 105.7 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 H11 . . 107.5 ?
N1 C11 C12 . . 112.5(3) ?
N1 C11 C13 . . 109.6(3) ?
C12 C11 H11 . . 107.5 ?
C12 C11 C13 . . 112.1(3) ?
C13 C11 H11 . . 107.5 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O1A S1A O2A . . 119.54(16) ?
O1A S1A N1A . . 107.96(15) ?
O1A S1A C1A . . 107.38(17) ?
O2A S1A N1A . . 107.79(15) ?
O2A S1A C1A . . 105.62(16) ?
N1A S1A C1A . . 108.09(15) ?
C8A N1A S1A . . 123.2(2) ?
C11A N1A S1A . . 117.6(2) ?
C11A N1A C8A . . 118.1(3) ?
C2A C1A S1A . . 120.6(3) ?
C6A C1A S1A . . 119.6(3) ?
C6A C1A C2A . . 119.8(3) ?
C1A C2A H2A . . 120.2 ?
C3A C2A C1A . . 119.6(3) ?
C3A C2A H2A . . 120.2 ?
C2A C3A H3A . . 119.3 ?
C2A C3A C4A . . 121.3(3) ?
C4A C3A H3A . . 119.3 ?
C3A C4A C5A . . 118.5(3) ?
C3A C4A C7A . . 120.5(3) ?
C5A C4A C7A . . 121.0(3) ?
C4A C5A H5A . . 119.8 ?
C6A C5A C4A . . 120.5(3) ?
C6A C5A H5A . . 119.8 ?
C1A C6A H6A . . 119.8 ?
C5A C6A C1A . . 120.4(3) ?
C5A C6A H6A . . 119.8 ?
C4A C7A H7AA . . 109.5 ?
C4A C7A H7AB . . 109.5 ?
C4A C7A H7AC . . 109.5 ?
H7AA C7A H7AB . . 109.5 ?
H7AA C7A H7AC . . 109.5 ?
H7AB C7A H7AC . . 109.5 ?
N1A C8A H8A . . 105.8 ?
N1A C8A C9A . . 112.1(3) ?
N1A C8A C10A . . 114.2(3) ?
C9A C8A H8A . . 105.8 ?
C9A C8A C10A . . 112.2(3) ?
C10A C8A H8A . . 105.8 ?
C8A C9A H9AA . . 109.5 ?
C8A C9A H9AB . . 109.5 ?
C8A C9A H9AC . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
C8A C10A H10D . . 109.5 ?
C8A C10A H10E . . 109.5 ?
C8A C10A H10F . . 109.5 ?
H10D C10A H10E . . 109.5 ?
H10D C10A H10F . . 109.5 ?
H10E C10A H10F . . 109.5 ?
N1A C11A H11A . . 107.5 ?
N1A C11A C12A . . 112.5(3) ?
N1A C11A C13A . . 110.5(3) ?
C12A C11A H11A . . 107.5 ?
C12A C11A C13A . . 111.1(3) ?
C13A C11A H11A . . 107.5 ?
C11A C12A H12D . . 109.5 ?
C11A C12A H12E . . 109.5 ?
C11A C12A H12F . . 109.5 ?
H12D C12A H12E . . 109.5 ?
H12D C12A H12F . . 109.5 ?
H12E C12A H12F . . 109.5 ?
C11A C13A H13D . . 109.5 ?
C11A C13A H13E . . 109.5 ?
C11A C13A H13F . . 109.5 ?
H13D C13A H13E . . 109.5 ?
H13D C13A H13F . . 109.5 ?
H13E C13A H13F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.434(3) ?
S1 O2 . 1.439(3) ?
S1 N1 . 1.622(3) ?
S1 C1 . 1.777(3) ?
N1 C8 . 1.484(4) ?
N1 C11 . 1.493(4) ?
C1 C2 . 1.395(5) ?
C1 C6 . 1.383(5) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.384(5) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.398(5) ?
C4 C7 . 1.507(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.385(5) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8 . 1.0000 ?
C8 C9 . 1.524(5) ?
C8 C10 . 1.525(5) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11 . 1.0000 ?
C11 C12 . 1.516(5) ?
C11 C13 . 1.529(5) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
S1A O1A . 1.433(3) ?
S1A O2A . 1.437(3) ?
S1A N1A . 1.624(3) ?
S1A C1A . 1.773(4) ?
N1A C8A . 1.489(4) ?
N1A C11A . 1.479(4) ?
C1A C2A . 1.393(5) ?
C1A C6A . 1.390(5) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.381(5) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.395(5) ?
C4A C5A . 1.398(5) ?
C4A C7A . 1.500(5) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.381(5) ?
C6A H6A . 0.9500 ?
C7A H7AA . 0.9800 ?
C7A H7AB . 0.9800 ?
C7A H7AC . 0.9800 ?
C8A H8A . 1.0000 ?
C8A C9A . 1.521(5) ?
C8A C10A . 1.525(5) ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C10A H10D . 0.9800 ?
C10A H10E . 0.9800 ?
C10A H10F . 0.9800 ?
C11A H11A . 1.0000 ?
C11A C12A . 1.522(5) ?
C11A C13A . 1.525(5) ?
C12A H12D . 0.9800 ?
C12A H12E . 0.9800 ?
C12A H12F . 0.9800 ?
C13A H13D . 0.9800 ?
C13A H13E . 0.9800 ?
C13A H13F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 O2 1_545 1.00 2.56 3.464(4) 150.8
C9 H9A O1 . 0.98 2.44 3.071(5) 121.4
C10 H10B O1 . 0.98 2.59 3.157(5) 116.6
C9A H9AC O1A . 0.98 2.41 3.039(5) 121.1
C10A H10F O1A . 0.98 2.57 3.157(5) 118.4
C3 H3 Cg2 2_454 0.95 2.95 3.515(4) 120
C3A H3A Cg1 2_665 0.95 2.96 3.548(4) 121

_cod_database_fobs_code 2243428
