#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054946.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_7054946
loop_
_publ_author_name
'Schneider, Thomas H.'
'Rieger, Max'
'Ansorg, Kay'
'Sobolev, Alexandre N.'
'Schirmeister, Tanja'
'Engels, Bernd'
'Grabowsky, Simon'
_publ_section_title
;
 Vinyl sulfone building blocks in covalently reversible reactions with
 thiols
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C5NJ00368G
_journal_year                    2015
_chemical_formula_moiety         'C11 H12 N2 O2 S2'
_chemical_formula_sum            'C11 H12 N2 O2 S2'
_chemical_formula_weight         268.35
_chemical_name_common            'sulphonly compound'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccxm1cx
_audit_update_record
;
2011-11-03 deposited with the CCDC.
2015-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9295(16)
_cell_length_b                   11.306(2)
_cell_length_c                   14.113(3)
_cell_measurement_reflns_used    81520
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.7072
_cell_measurement_theta_min      2.9247
_cell_volume                     1246.3(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            407484
_diffrn_reflns_theta_full        52.16
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3741
_exptl_crystal_size_mid          0.3566
_exptl_crystal_size_min          0.2019
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.706999
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.026495
_refine_ls_R_Fsqd_factor         0.027655
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.020287
_reflns_number_gt                12324
_reflns_number_total             14320
_reflns_threshold_expression     >4sigma(F)
_cod_data_source_file            c5nj00368g2.cif
_cod_data_source_block           ts793
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 1 21/n 1'
_cod_database_code               7054946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_occupancy
S(1) 0.02091(1) 0.390560(8) 0.147255(6) Uani 1.000000000
S(2) -0.49466(1) 0.520331(9) 0.160684(8) Uani 1.000000000
O(1) 0.07478(4) 0.49835(3) 0.10628(2) Uani 1.000000000
O(2) 0.05824(4) 0.27994(3) 0.10441(2) Uani 1.000000000
N(1) -0.32298(5) 0.21390(3) 0.21180(3) Uani 1.000000000
N(2) -0.25908(5) 0.58380(3) 0.06121(2) Uani 1.000000000
C(1) -0.19707(4) 0.40151(3) 0.14837(2) Uani 1.000000000
C(2) -0.29804(4) 0.50247(3) 0.12121(2) Uani 1.000000000
C(3) -0.26810(4) 0.29948(3) 0.18331(3) Uani 1.000000000
C(4) -0.44228(6) 0.48334(4) 0.28707(3) Uani 1.000000000
C(5) -0.34214(7) 0.69835(4) 0.04147(3) Uani 1.000000000
C(6) 0.11813(4) 0.38486(3) 0.26960(2) Uani 1.000000000
C(7) 0.09741(5) 0.48051(3) 0.32904(2) Uani 1.000000000
C(8) 0.17614(6) 0.47598(4) 0.42509(3) Uani 1.000000000
C(9) 0.27350(6) 0.37758(4) 0.46052(3) Uani 1.000000000
C(10) 0.29242(5) 0.28311(3) 0.40030(3) Uani 1.000000000
C(11) 0.21417(4) 0.28606(3) 0.30389(2) Uani 1.000000000
H(4A) -0.318(1) 0.517(1) 0.3127(7) Uani 1.000000000
H(4B) -0.454(1) 0.3909(8) 0.2976(7) Uani 1.000000000
H(4C) -0.533(1) 0.5300(9) 0.3208(6) Uani 1.000000000
H(5A) -0.371(1) 0.7355(8) 0.1035(6) Uani 1.000000000
H(5B) -0.457(2) 0.695(1) -0.0079(8) Uani 1.000000000
H(5C) -0.260(2) 0.7526(9) 0.013(1) Uani 1.000000000
H(7) 0.022(1) 0.5563(7) 0.3016(6) Uani 1.000000000
H(8) 0.160(1) 0.5478(8) 0.4708(6) Uani 1.000000000
H(9) 0.335(1) 0.3738(8) 0.5343(6) Uani 1.000000000
H(10) 0.368(1) 0.2083(7) 0.4282(6) Uani 1.000000000
H(11) 0.225(1) 0.2162(7) 0.2551(5) Uani 1.000000000
H(2N) -0.161(1) 0.5669(8) 0.0293(6) Uani 1.000000000
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201200745 2012
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) C(1) C(2) 125.12(3) 1_555 1_555 1_555 yes
S(1) C(1) C(3) 113.79(2) 1_555 1_555 1_555 yes
S(1) C(6) C(7) 118.85(2) 1_555 1_555 1_555 yes
S(1) C(6) C(11) 119.33(2) 1_555 1_555 1_555 yes
S(2) C(2) N(2) 116.21(3) 1_555 1_555 1_555 yes
S(2) C(2) C(1) 120.06(3) 1_555 1_555 1_555 yes
S(2) C(4) H(4A) 107.2(5) 1_555 1_555 1_555 yes
S(2) C(4) H(4B) 110.7(5) 1_555 1_555 1_555 yes
S(2) C(4) H(4C) 105.5(5) 1_555 1_555 1_555 yes
O(1) S(1) O(2) 117.87(2) 1_555 1_555 1_555 yes
O(1) S(1) C(1) 107.89(2) 1_555 1_555 1_555 yes
O(1) S(1) C(6) 108.22(2) 1_555 1_555 1_555 yes
O(2) S(1) O(1) 117.87(2) 1_555 1_555 1_555 yes
O(2) S(1) C(1) 110.03(2) 1_555 1_555 1_555 yes
O(2) S(1) C(6) 106.96(2) 1_555 1_555 1_555 yes
N(1) C(3) C(1) 178.30(4) 1_555 1_555 1_555 yes
N(2) C(2) S(2) 116.21(3) 1_555 1_555 1_555 yes
N(2) C(2) C(1) 123.58(3) 1_555 1_555 1_555 yes
N(2) C(5) H(5A) 111.1(5) 1_555 1_555 1_555 yes
N(2) C(5) H(5B) 113.7(6) 1_555 1_555 1_555 yes
N(2) C(5) H(5C) 108.1(6) 1_555 1_555 1_555 yes
C(1) S(1) O(1) 107.89(2) 1_555 1_555 1_555 yes
C(1) S(1) O(2) 110.03(2) 1_555 1_555 1_555 yes
C(1) S(1) C(6) 105.13(3) 1_555 1_555 1_555 yes
C(1) C(2) S(2) 120.06(3) 1_555 1_555 1_555 yes
C(1) C(2) N(2) 123.58(3) 1_555 1_555 1_555 yes
C(1) C(3) N(1) 178.30(4) 1_555 1_555 1_555 yes
C(2) S(2) C(4) 102.76(2) 1_555 1_555 1_555 yes
C(2) N(2) C(5) 126.33(3) 1_555 1_555 1_555 yes
C(2) N(2) H(2N) 116.7(5) 1_555 1_555 1_555 yes
C(2) C(1) S(1) 125.12(3) 1_555 1_555 1_555 yes
C(2) C(1) C(3) 121.04(3) 1_555 1_555 1_555 yes
C(3) C(1) S(1) 113.79(2) 1_555 1_555 1_555 yes
C(3) C(1) C(2) 121.04(3) 1_555 1_555 1_555 yes
C(4) S(2) C(2) 102.76(2) 1_555 1_555 1_555 yes
C(5) N(2) C(2) 126.33(3) 1_555 1_555 1_555 yes
C(5) N(2) H(2N) 116.9(5) 1_555 1_555 1_555 yes
C(6) S(1) O(1) 108.22(2) 1_555 1_555 1_555 yes
C(6) S(1) O(2) 106.96(2) 1_555 1_555 1_555 yes
C(6) S(1) C(1) 105.13(3) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 118.51(3) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 121.0(4) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 118.90(3) 1_555 1_555 1_555 yes
C(6) C(11) H(11) 118.1(4) 1_555 1_555 1_555 yes
C(7) C(6) S(1) 118.85(2) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 121.82(3) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.34(3) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 118.9(5) 1_555 1_555 1_555 yes
C(8) C(7) C(6) 118.51(3) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 120.5(4) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.32(3) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 120.6(5) 1_555 1_555 1_555 yes
C(9) C(8) C(7) 120.34(3) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.8(5) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.10(3) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 119.7(5) 1_555 1_555 1_555 yes
C(10) C(9) C(8) 120.32(3) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 119.1(5) 1_555 1_555 1_555 yes
C(10) C(11) C(6) 118.90(3) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 123.0(4) 1_555 1_555 1_555 yes
C(11) C(6) S(1) 119.33(2) 1_555 1_555 1_555 yes
C(11) C(6) C(7) 121.82(3) 1_555 1_555 1_555 yes
C(11) C(10) C(9) 120.10(3) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 120.2(5) 1_555 1_555 1_555 yes
H(4A) C(4) S(2) 107.2(5) 1_555 1_555 1_555 yes
H(4A) C(4) H(4B) 114.2(8) 1_555 1_555 1_555 yes
H(4A) C(4) H(4C) 109.1(8) 1_555 1_555 1_555 yes
H(4B) C(4) S(2) 110.7(5) 1_555 1_555 1_555 yes
H(4B) C(4) H(4A) 114.2(8) 1_555 1_555 1_555 yes
H(4B) C(4) H(4C) 109.8(7) 1_555 1_555 1_555 yes
H(4C) C(4) S(2) 105.5(5) 1_555 1_555 1_555 yes
H(4C) C(4) H(4A) 109.1(8) 1_555 1_555 1_555 yes
H(4C) C(4) H(4B) 109.8(7) 1_555 1_555 1_555 yes
H(5A) C(5) N(2) 111.1(5) 1_555 1_555 1_555 yes
H(5A) C(5) H(5B) 106.6(8) 1_555 1_555 1_555 yes
H(5A) C(5) H(5C) 109.8(9) 1_555 1_555 1_555 yes
H(5B) C(5) N(2) 113.7(6) 1_555 1_555 1_555 yes
H(5B) C(5) H(5A) 106.6(8) 1_555 1_555 1_555 yes
H(5B) C(5) H(5C) 107.5(9) 1_555 1_555 1_555 yes
H(5C) C(5) N(2) 108.1(6) 1_555 1_555 1_555 yes
H(5C) C(5) H(5A) 109.8(9) 1_555 1_555 1_555 yes
H(5C) C(5) H(5B) 107.5(9) 1_555 1_555 1_555 yes
H(7) C(7) C(6) 121.0(4) 1_555 1_555 1_555 yes
H(7) C(7) C(8) 120.5(4) 1_555 1_555 1_555 yes
H(8) C(8) C(7) 118.9(5) 1_555 1_555 1_555 yes
H(8) C(8) C(9) 120.8(5) 1_555 1_555 1_555 yes
H(9) C(9) C(8) 120.6(5) 1_555 1_555 1_555 yes
H(9) C(9) C(10) 119.1(5) 1_555 1_555 1_555 yes
H(10) C(10) C(9) 119.7(5) 1_555 1_555 1_555 yes
H(10) C(10) C(11) 120.2(5) 1_555 1_555 1_555 yes
H(11) C(11) C(6) 118.1(4) 1_555 1_555 1_555 yes
H(11) C(11) C(10) 123.0(4) 1_555 1_555 1_555 yes
H(2N) N(2) C(2) 116.7(5) 1_555 1_555 1_555 yes
H(2N) N(2) C(5) 116.9(5) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) O(1) 1.4449(3) 1_555 1_555 yes
S(1) O(2) 1.4420(3) 1_555 1_555 yes
S(1) C(1) 1.7357(3) 1_555 1_555 yes
S(1) C(6) 1.7664(3) 1_555 1_555 yes
S(2) C(2) 1.7555(3) 1_555 1_555 yes
S(2) C(4) 1.8092(5) 1_555 1_555 yes
N(1) C(3) 1.1610(5) 1_555 1_555 yes
N(2) C(2) 1.3222(5) 1_555 1_555 yes
N(2) C(5) 1.4579(5) 1_555 1_555 yes
N(2) H(2N) 0.979(7) 1_555 1_555 yes
C(1) C(2) 1.4089(4) 1_555 1_555 yes
C(1) C(3) 1.4096(5) 1_555 1_555 yes
C(4) H(4A) 1.058(9) 1_555 1_555 yes
C(4) H(4B) 1.062(9) 1_555 1_555 yes
C(4) H(4C) 1.068(8) 1_555 1_555 yes
C(5) H(5A) 1.033(8) 1_555 1_555 yes
C(5) H(5B) 1.05(1) 1_555 1_555 yes
C(5) H(5C) 1.02(1) 1_555 1_555 yes
C(6) C(7) 1.3957(4) 1_555 1_555 yes
C(6) C(11) 1.3909(4) 1_555 1_555 yes
C(7) C(8) 1.3921(5) 1_555 1_555 yes
C(7) H(7) 1.078(7) 1_555 1_555 yes
C(8) C(9) 1.3966(6) 1_555 1_555 yes
C(8) H(8) 1.059(7) 1_555 1_555 yes
C(9) C(10) 1.3892(6) 1_555 1_555 yes
C(9) H(9) 1.071(8) 1_555 1_555 yes
C(10) C(11) 1.3949(5) 1_555 1_555 yes
C(10) H(10) 1.069(8) 1_555 1_555 yes
C(11) H(11) 1.061(7) 1_555 1_555 yes
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
S(1) C(1) C(2) S(2) -159.54(2) 1_555 1_555 1_555 1_555 yes
S(1) C(1) C(2) N(2) 25.02(5) 1_555 1_555 1_555 1_555 yes
S(1) C(6) C(7) C(8) -179.23(3) 1_555 1_555 1_555 1_555 yes
S(1) C(6) C(7) H(7) 0.9(5) 1_555 1_555 1_555 1_555 yes
S(1) C(6) C(11) C(10) 179.11(3) 1_555 1_555 1_555 1_555 yes
S(1) C(6) C(11) H(11) -0.7(5) 1_555 1_555 1_555 1_555 yes
S(2) C(2) N(2) C(5) 14.47(5) 1_555 1_555 1_555 1_555 yes
S(2) C(2) N(2) H(2N) -168.6(6) 1_555 1_555 1_555 1_555 yes
S(2) C(2) C(1) S(1) -159.54(2) 1_555 1_555 1_555 1_555 yes
S(2) C(2) C(1) C(3) 17.92(4) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(1) C(2) -4.79(3) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(1) C(3) 177.59(3) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(6) C(7) 53.90(3) 1_555 1_555 1_555 1_555 yes
O(1) S(1) C(6) C(11) -125.56(3) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(1) C(2) -134.62(3) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(1) C(3) 47.75(3) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(6) C(7) -178.16(3) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(6) C(11) 2.39(3) 1_555 1_555 1_555 1_555 yes
N(2) C(2) S(2) C(4) -138.50(3) 1_555 1_555 1_555 1_555 yes
N(2) C(2) C(1) S(1) 25.02(5) 1_555 1_555 1_555 1_555 yes
N(2) C(2) C(1) C(3) -157.52(3) 1_555 1_555 1_555 1_555 yes
C(1) S(1) C(6) C(7) -61.20(3) 1_555 1_555 1_555 1_555 yes
C(1) S(1) C(6) C(11) 119.35(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) S(2) C(4) 45.74(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(2) C(5) -169.93(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(2) H(2N) 7.0(6) 1_555 1_555 1_555 1_555 yes
C(2) S(2) C(4) H(4A) 37.6(6) 1_555 1_555 1_555 1_555 yes
C(2) S(2) C(4) H(4B) -87.5(5) 1_555 1_555 1_555 1_555 yes
C(2) S(2) C(4) H(4C) 153.7(6) 1_555 1_555 1_555 1_555 yes
C(2) N(2) C(5) H(5A) 39.0(7) 1_555 1_555 1_555 1_555 yes
C(2) N(2) C(5) H(5B) -81.3(8) 1_555 1_555 1_555 1_555 yes
C(2) N(2) C(5) H(5C) 159.4(9) 1_555 1_555 1_555 1_555 yes
C(2) C(1) S(1) O(1) -4.79(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) S(1) O(2) -134.62(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) S(1) C(6) 110.53(3) 1_555 1_555 1_555 1_555 yes
C(3) C(1) S(1) O(1) 177.59(3) 1_555 1_555 1_555 1_555 yes
C(3) C(1) S(1) O(2) 47.75(3) 1_555 1_555 1_555 1_555 yes
C(3) C(1) S(1) C(6) -67.09(3) 1_555 1_555 1_555 1_555 yes
C(3) C(1) C(2) S(2) 17.92(4) 1_555 1_555 1_555 1_555 yes
C(3) C(1) C(2) N(2) -157.52(3) 1_555 1_555 1_555 1_555 yes
C(4) S(2) C(2) N(2) -138.50(3) 1_555 1_555 1_555 1_555 yes
C(4) S(2) C(2) C(1) 45.74(3) 1_555 1_555 1_555 1_555 yes
C(5) N(2) C(2) S(2) 14.47(5) 1_555 1_555 1_555 1_555 yes
C(5) N(2) C(2) C(1) -169.93(4) 1_555 1_555 1_555 1_555 yes
C(6) S(1) C(1) C(2) 110.53(3) 1_555 1_555 1_555 1_555 yes
C(6) S(1) C(1) C(3) -67.09(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) 0.00(6) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) H(8) -179.2(6) 1_555 1_555 1_555 1_555 yes
C(6) C(11) C(10) C(9) 0.20(6) 1_555 1_555 1_555 1_555 yes
C(6) C(11) C(10) H(10) -179.6(6) 1_555 1_555 1_555 1_555 yes
C(7) C(6) S(1) O(1) 53.90(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) S(1) O(2) -178.16(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) S(1) C(1) -61.20(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) C(10) -0.32(5) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) H(11) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) -0.15(8) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) H(9) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(6) S(1) -179.23(3) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(6) C(11) 0.21(6) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) 0.00(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) H(10) 180.0(6) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) C(6) 0.00(6) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) H(7) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(6) 0.20(6) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) H(11) -180.0(5) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(7) -0.15(8) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) H(8) 179.1(6) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(6) S(1) 179.11(3) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(6) C(7) -0.32(5) 1_555 1_555 1_555 1_555 yes
C(11) C(6) S(1) O(1) -125.56(3) 1_555 1_555 1_555 1_555 yes
C(11) C(6) S(1) O(2) 2.39(3) 1_555 1_555 1_555 1_555 yes
C(11) C(6) S(1) C(1) 119.35(3) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) C(8) 0.21(6) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) H(7) -179.6(5) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) C(8) 0.00(7) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) H(9) -180.0(5) 1_555 1_555 1_555 1_555 yes
H(4A) C(4) S(2) C(2) 37.6(6) 1_555 1_555 1_555 1_555 yes
H(4B) C(4) S(2) C(2) -87.5(5) 1_555 1_555 1_555 1_555 yes
H(4C) C(4) S(2) C(2) 153.7(6) 1_555 1_555 1_555 1_555 yes
H(5A) C(5) N(2) C(2) 39.0(7) 1_555 1_555 1_555 1_555 yes
H(5A) C(5) N(2) H(2N) -137.9(9) 1_555 1_555 1_555 1_555 yes
H(5B) C(5) N(2) C(2) -81.3(8) 1_555 1_555 1_555 1_555 yes
H(5B) C(5) N(2) H(2N) 102.(1) 1_555 1_555 1_555 1_555 yes
H(5C) C(5) N(2) C(2) 159.4(9) 1_555 1_555 1_555 1_555 yes
H(5C) C(5) N(2) H(2N) -17.(1) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(6) S(1) 0.9(5) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(6) C(11) -179.6(5) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) C(9) 180.0(5) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) H(8) 0.6(8) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(7) C(6) -179.2(6) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(7) H(7) 0.6(8) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) C(10) 179.1(6) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) H(9) -0.9(8) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(8) C(7) 180.0(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(8) H(8) -0.9(8) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) C(11) -180.0(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) H(10) -0.0(8) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(9) C(8) 180.0(6) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(9) H(9) -0.0(8) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) C(6) -179.6(6) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) H(11) 0.0(8) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(6) S(1) -0.7(5) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(6) C(7) 180.0(5) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(10) C(9) -180.0(5) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(10) H(10) 0.0(8) 1_555 1_555 1_555 1_555 yes
H(2N) N(2) C(2) S(2) -168.6(6) 1_555 1_555 1_555 1_555 yes
H(2N) N(2) C(2) C(1) 7.0(6) 1_555 1_555 1_555 1_555 yes
H(2N) N(2) C(5) H(5A) -137.9(9) 1_555 1_555 1_555 1_555 yes
H(2N) N(2) C(5) H(5B) 102.(1) 1_555 1_555 1_555 1_555 yes
H(2N) N(2) C(5) H(5C) -17.(1) 1_555 1_555 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -1
0.1679 -1.0016 -0.0003
-0.9950 -0.0636 -0.0832
0.0388 1 0
1 0.1387 1.0016
0.0003 0.9950 0.0636
0.0832 -0.0388 0
1 -1 0.1314
0.0005 0.9970 -1.0055
-0.0772 0.0073 -0.0232
-1 1 0
0.1698 -0.9997 1.0039
0.0007 -0.0838 -0.0117
0.0711 1 -1
0 0.1641 0.9997
-1.0039 -0.0007 0.0838
0.0117 -0.0711 1
1 -1 0.1399
1.0015 0.9938 -1.0110
-0.0421 0.0584 -0.0897
-1 -1 1
0.2154 -1.0015 -0.9938
1.0110 0.0421 -0.0584
0.0897 -1 0
1 0.1750 -1.0002
0.0068 1.0061 -0.0066
-0.0190 0.0942 1
0 -1 0.1687
1.0002 -0.0068 -1.0061
0.0066 0.0190 -0.0942
0 -1 1
0.1032 -0.0005 -0.9970
1.0055 0.0772 -0.0073
0.0232 0 2
1 0.1691 0.0032
2.0047 0.9908 -0.0688
0.1109 0.0368 -1
1 2 0.1597
-0.9982 1.0109 2.0018
-0.0267 0.0525 0.1265
0 0 1
0.0913 0.0007 0.0035
1.0006 0.0285 0.0321
0.0277 0 0
-1 0.1106 -0.0007
-0.0035 -1.0006 -0.0285
-0.0321 -0.0277 0
-1 -1 0.1738
-0.0020 -1.0041 -0.9957
0.0201 -0.0715 -0.0322
#END Loops that were not found in dictionaries
