#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:26:47 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/70/1557081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557081
loop_
_publ_author_name
'Di Sanza, Riccardo'
'Nguyen, Thi Le Nhon'
'Iqbal, Naeem'
'Argent, Stephen P.'
'Lewis, William'
'Lam, Hon Wai'
_publ_section_title
;
 Enantioselective nickel-catalyzed arylative and alkenylative
 intramolecular 1,2-allylations of tethered allene--ketones
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2401
_journal_page_last               2406
_journal_paper_doi               10.1039/C9SC05246A
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_compound_source        'petroleum ether, EtOAc'
_chemical_formula_moiety         'C25 H25 N O3 S'
_chemical_formula_sum            'C25 H25 N O3 S'
_chemical_formula_weight         419.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-07 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.90900(10)
_cell_length_b                   12.8175(2)
_cell_length_c                   27.4929(4)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.6990
_cell_measurement_theta_min      4.7020
_cell_volume                     2082.27(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  38.00   1.00    5.00    --  -41.70  19.00 150.00   43
  2  ω   -114.00 -14.00   1.00    5.00    --  -41.70 -57.00-150.00  100
  3  ω     -5.00  38.00   1.00    5.00    --  -41.70  19.00-150.00   43
  4  ω     -5.00  38.00   1.00    5.00    --  -41.70  19.00-180.00   43
  5  ω     32.00  93.00   1.00   20.00    --  104.36 -61.00  60.00   61
  6  ω     31.00 112.00   1.00   20.00    --  104.36-125.00-120.00   81
  7  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00  30.00   29
  8  ω     31.00  72.00   1.00   20.00    --  104.36 -45.00 -90.00   41
  9  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00 -60.00   29
 10  ω     76.00 178.00   1.00   20.00    --  104.36  30.00-180.00  102
 11  ω     97.00 177.00   1.00   20.00    --  104.36 126.00 -88.00   80
 12  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00   0.00   29
 13  ω     31.00 104.00   1.00   20.00    --  104.36-125.00  60.00   73
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0700018000
_diffrn_orient_matrix_UB_12      0.0912566000
_diffrn_orient_matrix_UB_13      0.0332129000
_diffrn_orient_matrix_UB_21      0.0320028000
_diffrn_orient_matrix_UB_22      -0.0700756000
_diffrn_orient_matrix_UB_23      0.0450089000
_diffrn_orient_matrix_UB_31      0.2490624000
_diffrn_orient_matrix_UB_32      0.0346879000
_diffrn_orient_matrix_UB_33      0.0035567000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.811
_diffrn_reflns_theta_min         3.805
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.872
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0234
_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)+(0.0286P)²+0.4043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                3979
_reflns_number_total             4075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05246a2.cif
_cod_data_source_block           rshlog
_cod_depositor_comments
;Adding full bibliography for 1557079--1557081.cif.

 Adding full bibliography for 1557079--1557081.cif.
;
_cod_database_code               1557081
_nottingham_internal_coll_name   RSHLOG
_nottingham_internal_coll_number 18292
_nottingham_internal_coll_client RDS/HWL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '20.00, 5.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   17/07/2019
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_process_date 18/07/2019
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 28/07/2019
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date 28/07/2019
_nottingham_internal_refinement_user pczspa
_nottingham_internal_validation_date 28/07/2019
_nottingham_internal_validation_user pczspa
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C25H25NO3S
_chemical_oxdiff_usercomment
'GVB-1650 RSHLOG #18292 for RDS/HWL in fomblin film on a micromount'
_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_max   0.926
_shelx_estimated_absorpt_t_min   0.336
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-H6
 0.84 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C25(H25), C26(H26), C28(H28), C29(H29)
3.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
N1 N 0.8076(2) 0.39857(11) 0.55787(5) 0.0173(3) Uani 1 1 d .
C2 C 0.8433(3) 0.28517(12) 0.56502(6) 0.0154(3) Uani 1 1 d .
H2A H 0.995053 0.270441 0.578640 0.018 Uiso 1 1 calc R
H2B H 0.824029 0.246099 0.534239 0.018 Uiso 1 1 calc R
C3 C 0.6556(3) 0.25910(12) 0.60152(6) 0.0141(3) Uani 1 1 d .
C4 C 0.6618(3) 0.35695(13) 0.63491(6) 0.0148(3) Uani 1 1 d .
H4 H 0.808914 0.355123 0.652876 0.018 Uiso 1 1 calc R
C5 C 0.6774(3) 0.44630(13) 0.59785(6) 0.0184(3) Uani 1 1 d .
H5A H 0.525305 0.468358 0.586774 0.022 Uiso 1 1 calc R
H5B H 0.757815 0.507239 0.611655 0.022 Uiso 1 1 calc R
O6 O 0.4419(2) 0.26099(10) 0.57756(5) 0.0188(3) Uani 1 1 d D
C7 C 0.6933(3) 0.15730(13) 0.62886(6) 0.0167(3) Uani 1 1 d .
C8 C 0.8975(3) 0.13848(14) 0.65267(7) 0.0217(4) Uani 1 1 d .
H8 H 1.017843 0.187237 0.649823 0.026 Uiso 1 1 calc R
C9 C 0.9268(4) 0.04861(15) 0.68068(7) 0.0283(4) Uani 1 1 d .
H9 H 1.065626 0.037012 0.697234 0.034 Uiso 1 1 calc R
C10 C 0.7540(4) -0.02329(15) 0.68429(7) 0.0317(5) Uani 1 1 d .
H10 H 0.773079 -0.084017 0.703674 0.038 Uiso 1 1 calc R
C11 C 0.5528(4) -0.00696(15) 0.65966(8) 0.0303(5) Uani 1 1 d .
H11 H 0.435267 -0.057351 0.661485 0.036 Uiso 1 1 calc R
C12 C 0.5226(3) 0.08337(13) 0.63217(7) 0.0225(4) Uani 1 1 d .
H12 H 0.383651 0.094399 0.615553 0.027 Uiso 1 1 calc R
C13 C 0.4762(3) 0.36337(13) 0.67261(6) 0.0167(3) Uani 1 1 d .
C14 C 0.2844(3) 0.41515(15) 0.66597(7) 0.0231(4) Uani 1 1 d .
H14A H 0.173194 0.416311 0.690914 0.028 Uiso 1 1 calc R
H14B H 0.258295 0.451089 0.636283 0.028 Uiso 1 1 calc R
C15 C 0.5205(3) 0.30621(13) 0.71919(6) 0.0184(3) Uani 1 1 d .
C16 C 0.7194(3) 0.32150(16) 0.74529(7) 0.0236(4) Uani 1 1 d .
H16 H 0.829605 0.368984 0.733354 0.028 Uiso 1 1 calc R
C17 C 0.7595(4) 0.26844(18) 0.78857(7) 0.0297(4) Uani 1 1 d .
H17 H 0.895568 0.280630 0.806086 0.036 Uiso 1 1 calc R
C18 C 0.6030(4) 0.19831(16) 0.80614(7) 0.0308(4) Uani 1 1 d .
H18 H 0.631692 0.161183 0.835405 0.037 Uiso 1 1 calc R
C19 C 0.4027(4) 0.18233(17) 0.78069(8) 0.0313(5) Uani 1 1 d .
H19 H 0.293564 0.134363 0.792659 0.038 Uiso 1 1 calc R
C20 C 0.3620(3) 0.23644(15) 0.73774(7) 0.0244(4) Uani 1 1 d .
H20 H 0.223798 0.225635 0.720807 0.029 Uiso 1 1 calc R
S21 S 0.97780(6) 0.46555(3) 0.52462(2) 0.01393(10) Uani 1 1 d .
O22 O 1.0875(2) 0.39076(9) 0.49307(4) 0.0180(3) Uani 1 1 d .
O23 O 1.1208(2) 0.53353(10) 0.55283(4) 0.0191(2) Uani 1 1 d .
C24 C 0.7985(3) 0.54552(13) 0.48931(6) 0.0153(3) Uani 1 1 d .
C25 C 0.5917(3) 0.50807(13) 0.47303(7) 0.0183(3) Uani 1 1 d .
H25 H 0.541940 0.440209 0.481908 0.022 Uiso 1 1 calc R
C26 C 0.4585(3) 0.57101(14) 0.44361(6) 0.0201(4) Uani 1 1 d .
H26 H 0.317360 0.545435 0.432109 0.024 Uiso 1 1 calc R
C27 C 0.5283(3) 0.67142(13) 0.43059(6) 0.0179(3) Uani 1 1 d .
C28 C 0.7400(3) 0.70637(13) 0.44677(6) 0.0178(3) Uani 1 1 d .
H28 H 0.792059 0.773604 0.437470 0.021 Uiso 1 1 calc R
C29 C 0.8745(3) 0.64414(13) 0.47614(6) 0.0173(3) Uani 1 1 d .
H29 H 1.017299 0.668670 0.487159 0.021 Uiso 1 1 calc R
C30 C 0.3758(3) 0.74213(15) 0.40170(7) 0.0223(4) Uani 1 1 d .
H30A H 0.294622 0.701156 0.377184 0.033 Uiso 1 1 calc GR
H30B H 0.466898 0.795811 0.385546 0.033 Uiso 1 1 calc GR
H30C H 0.266599 0.775492 0.423563 0.033 Uiso 1 1 calc GR
H6 H 0.451(5) 0.220(2) 0.5533(9) 0.049(8) Uiso 1 1 d D
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0358
0 1 0 0.0358
0 0 -1 0.0246
0 0 1 0.0246
-1 0 0 0.4359
1 0 0 0.4359
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 S21 120.67(11)
C5 N1 C2 112.48(13)
C5 N1 S21 121.92(11)
N1 C2 H2A 111.5
N1 C2 H2B 111.5
N1 C2 C3 101.41(13)
H2A C2 H2B 109.3
C3 C2 H2A 111.5
C3 C2 H2B 111.5
C2 C3 C4 101.16(13)
O6 C3 C2 109.57(13)
O6 C3 C4 106.27(13)
O6 C3 C7 111.88(14)
C7 C3 C2 113.86(13)
C7 C3 C4 113.36(14)
C3 C4 H4 107.1
C5 C4 C3 102.20(13)
C5 C4 H4 107.1
C13 C4 C3 115.57(14)
C13 C4 H4 107.1
C13 C4 C5 117.25(14)
N1 C5 C4 102.49(13)
N1 C5 H5A 111.3
N1 C5 H5B 111.3
C4 C5 H5A 111.3
C4 C5 H5B 111.3
H5A C5 H5B 109.2
C3 O6 H6 107(2)
C8 C7 C3 120.46(15)
C12 C7 C3 120.77(16)
C12 C7 C8 118.72(17)
C7 C8 H8 119.7
C7 C8 C9 120.60(18)
C9 C8 H8 119.7
C8 C9 H9 120.0
C10 C9 C8 119.96(19)
C10 C9 H9 120.0
C9 C10 H10 120.0
C9 C10 C11 119.97(17)
C11 C10 H10 120.0
C10 C11 H11 120.0
C10 C11 C12 120.08(19)
C12 C11 H11 120.0
C7 C12 C11 120.63(19)
C7 C12 H12 119.7
C11 C12 H12 119.7
C14 C13 C4 123.59(16)
C14 C13 C15 120.77(16)
C15 C13 C4 115.64(15)
C13 C14 H14A 120.0
C13 C14 H14B 120.0
H14A C14 H14B 120.0
C16 C15 C13 121.31(16)
C16 C15 C20 118.05(16)
C20 C15 C13 120.64(16)
C15 C16 H16 119.4
C15 C16 C17 121.11(19)
C17 C16 H16 119.4
C16 C17 H17 119.8
C18 C17 C16 120.3(2)
C18 C17 H17 119.8
C17 C18 H18 120.3
C17 C18 C19 119.43(18)
C19 C18 H18 120.3
C18 C19 H19 119.9
C18 C19 C20 120.1(2)
C20 C19 H19 119.9
C15 C20 H20 119.5
C19 C20 C15 120.99(19)
C19 C20 H20 119.5
N1 S21 C24 104.32(8)
O22 S21 N1 105.51(7)
O22 S21 C24 108.91(8)
O23 S21 N1 112.58(8)
O23 S21 O22 117.45(7)
O23 S21 C24 107.27(8)
C25 C24 S21 120.35(13)
C25 C24 C29 121.02(16)
C29 C24 S21 118.54(13)
C24 C25 H25 120.4
C24 C25 C26 119.13(16)
C26 C25 H25 120.4
C25 C26 H26 119.4
C25 C26 C27 121.13(16)
C27 C26 H26 119.4
C26 C27 C28 118.46(16)
C26 C27 C30 120.86(16)
C28 C27 C30 120.63(16)
C27 C28 H28 119.6
C29 C28 C27 120.86(16)
C29 C28 H28 119.6
C24 C29 H29 120.3
C28 C29 C24 119.36(16)
C28 C29 H29 120.3
C27 C30 H30A 109.5
C27 C30 H30B 109.5
C27 C30 H30C 109.5
H30A C30 H30B 109.5
H30A C30 H30C 109.5
H30B C30 H30C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.482(2)
N1 C5 1.474(2)
N1 S21 1.6077(14)
C2 H2A 0.9900
C2 H2B 0.9900
C2 C3 1.532(2)
C3 C4 1.555(2)
C3 O6 1.4244(19)
C3 C7 1.522(2)
C4 H4 1.0000
C4 C5 1.536(2)
C4 C13 1.511(2)
C5 H5A 0.9900
C5 H5B 0.9900
O6 H6 0.85(2)
C7 C8 1.394(3)
C7 C12 1.387(2)
C8 H8 0.9500
C8 C9 1.396(3)
C9 H9 0.9500
C9 C10 1.379(3)
C10 H10 0.9500
C10 C11 1.384(3)
C11 H11 0.9500
C11 C12 1.394(3)
C12 H12 0.9500
C13 C14 1.326(3)
C13 C15 1.499(2)
C14 H14A 0.9500
C14 H14B 0.9500
C15 C16 1.391(3)
C15 C20 1.392(3)
C16 H16 0.9500
C16 C17 1.391(3)
C17 H17 0.9500
C17 C18 1.377(3)
C18 H18 0.9500
C18 C19 1.390(3)
C19 H19 0.9500
C19 C20 1.390(3)
C20 H20 0.9500
S21 O22 1.4461(12)
S21 O23 1.4405(13)
S21 C24 1.7649(17)
C24 C25 1.387(2)
C24 C29 1.390(2)
C25 H25 0.9500
C25 C26 1.387(3)
C26 H26 0.9500
C26 C27 1.398(2)
C27 C28 1.402(3)
C27 C30 1.505(2)
C28 H28 0.9500
C28 C29 1.385(2)
C29 H29 0.9500
C30 H30A 0.9800
C30 H30B 0.9800
C30 H30C 0.9800
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
_geom_hbond_publ_flag
O6 H6 O22 0.85(2) 2.07(2) 2.8800(18) 159(3) 4_456 yes
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0011 -1.0001 0.0007 -0.0912 0.0701 -0.0350
0.0011 1.0001 -0.0007 0.0912 -0.0701 0.0350
-0.0000 0.0005 -0.9992 -0.0331 -0.0450 -0.0035
0.0000 -0.0005 0.9992 0.0331 0.0450 0.0035
-0.9994 0.0003 -0.0021 0.0699 -0.0321 -0.2489
0.9994 -0.0003 0.0021 -0.0699 0.0321 0.2489
