data_1542452
loop_
_publ_author_name
'Efimov, Ilya'
'Slepukhin, Pavel'
'Beliaev, Nikolai'
'Bakulev, Vasiliy'
_publ_contact_author_address
;
Ural Federal University, Mira 19 Ekaterinburg 620002,
Russian Federation
;
_publ_contact_author_email       aspirant_efimov@mail.ru
_publ_contact_author_fax         ?
_publ_contact_author_name        'Ilya Efimov'
_publ_contact_author_phone       +79086340314
_publ_section_related_literature
;
For related literature, see: <ol style="margin-top 0px margin-bottom 0px
margin-left 0px margin-right 0px -qt-list-indent Dolomanov Bourhis Gildea
Howard Puschmann OLEX2 a complete structure solution refinement analysis
program Appl Cryst (2009); SHELXL, Sheldrick & Acta Cryst (2008); SHELXS,
Sheldrick & Acta Cryst (2008).
;
_publ_section_title
;
 Crystall structure of
 (E)-N-(cyclopentyl(morpholino)methylene)-4-fluorobenzenesulfonamide
;
_publ_section_keywords
;
crystal structure, amidines, transformation
;
_chemical_formula_moiety         'C16 H21 F N2 O3 S'
_chemical_formula_sum            'C16 H21 F N2 O3 S'
_chemical_formula_weight         340.41
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-24
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-12-16 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.768(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5613(7)
_cell_length_b                   16.4245(13)
_cell_length_c                   8.8730(6)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      2.7570
_cell_volume                     1604.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9529
_diffrn_measured_fraction_theta_max 0.9529
_diffrn_measurement_details
;
  1 omega  -19.00   14.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6360  -99.0000  120.0000 33

  2 omega  -50.00   86.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360    0.0000  -90.0000 136

  3 omega  -16.00   35.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  -99.0000  -90.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0517275000
_diffrn_orient_matrix_UB_12      -0.0257383000
_diffrn_orient_matrix_UB_13      0.0224415000
_diffrn_orient_matrix_UB_21      -0.0368118000
_diffrn_orient_matrix_UB_22      -0.0327710000
_diffrn_orient_matrix_UB_23      0.0102620000
_diffrn_orient_matrix_UB_31      -0.0108125000
_diffrn_orient_matrix_UB_32      -0.0114030000
_diffrn_orient_matrix_UB_33      -0.0802339000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6974
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2323
_reflns_number_total             3391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb4006Isup2.hkl
_cod_data_source_block           I
_publcif_datablock.id            {816b25b6-cd4d-49b9-9a95-f96b6e7582d0}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26452(5) 0.09127(4) 0.07277(6) 0.04217(19) Uani 1 1 d . . .
N2 N 0.45896(15) 0.09749(12) -0.20031(19) 0.0369(4) Uani 1 1 d . . .
N1 N 0.37106(15) 0.10138(13) -0.0054(2) 0.0413(5) Uani 1 1 d . . .
C1 C 0.14033(18) 0.14851(14) -0.0468(2) 0.0347(5) Uani 1 1 d . . .
C7 C 0.36523(18) 0.07661(14) -0.1498(2) 0.0352(5) Uani 1 1 d . . .
O1 O 0.22350(16) 0.00860(11) 0.07573(19) 0.0568(5) Uani 1 1 d . . .
C8 C 0.26032(19) 0.02854(15) -0.2575(2) 0.0381(5) Uani 1 1 d . B .
O3 O 0.60684(14) 0.19090(11) -0.33829(19) 0.0528(5) Uani 1 1 d . . .
F8 F -0.14638(14) 0.28150(12) -0.3150(2) 0.0788(5) Uani 1 1 d . . .
C2 C 0.1600(2) 0.22178(15) -0.1115(3) 0.0444(6) Uani 1 1 d . . .
H2 H 0.2388 0.2406 -0.0946 0.053 Uiso 1 1 calc R . .
O2 O 0.30637(15) 0.13122(13) 0.22357(18) 0.0605(5) Uani 1 1 d . . .
C13 C 0.4793(2) 0.07269(15) -0.3481(2) 0.0419(6) Uani 1 1 d . . .
H13A H 0.4078 0.0450 -0.4148 0.050 Uiso 1 1 calc R . .
H13B H 0.5472 0.0351 -0.3259 0.050 Uiso 1 1 calc R . .
C3 C 0.0632(2) 0.26682(16) -0.2006(3) 0.0523(6) Uani 1 1 d . . .
H3 H 0.0754 0.3165 -0.2437 0.063 Uiso 1 1 calc R . .
C4 C -0.0514(2) 0.23724(17) -0.2248(3) 0.0498(6) Uani 1 1 d . . .
C16 C 0.56120(19) 0.14650(16) -0.1027(3) 0.0437(6) Uani 1 1 d . . .
H16A H 0.6336 0.1130 -0.0675 0.052 Uiso 1 1 calc R . .
H16B H 0.5425 0.1665 -0.0099 0.052 Uiso 1 1 calc R . .
C14 C 0.5058(2) 0.14643(17) -0.4328(3) 0.0489(6) Uani 1 1 d . . .
H14A H 0.5216 0.1293 -0.5292 0.059 Uiso 1 1 calc R . .
H14B H 0.4350 0.1815 -0.4621 0.059 Uiso 1 1 calc R . .
C5 C -0.0748(2) 0.16534(17) -0.1626(3) 0.0503(6) Uani 1 1 d . . .
H5 H -0.1541 0.1472 -0.1801 0.060 Uiso 1 1 calc R . .
C9 C 0.1918(2) 0.06850(17) -0.4184(3) 0.0490(6) Uani 1 1 d . B .
H9A H 0.1177 0.0946 -0.4135 0.059 Uiso 1 1 calc R . .
H9B H 0.2424 0.1088 -0.4477 0.059 Uiso 1 1 calc R . .
C6 C 0.0229(2) 0.12052(15) -0.0730(3) 0.0446(6) Uani 1 1 d . . .
H6 H 0.0097 0.0711 -0.0298 0.053 Uiso 1 1 calc R . .
C12 C 0.2895(2) -0.05923(15) -0.2949(3) 0.0490(6) Uani 1 1 d . . .
H12A H 0.3680 -0.0622 -0.3131 0.059 Uiso 0.75 1 calc PR A 1
H12B H 0.2890 -0.0960 -0.2096 0.059 Uiso 0.75 1 calc PR A 1
H12C H 0.2512 -0.0983 -0.2434 0.059 Uiso 0.25 1 calc PR A 2
H12D H 0.3765 -0.0687 -0.2607 0.059 Uiso 0.25 1 calc PR A 2
C15 C 0.5838(2) 0.21732(16) -0.1983(3) 0.0509(6) Uani 1 1 d . . .
H15A H 0.5135 0.2529 -0.2260 0.061 Uiso 1 1 calc R . .
H15B H 0.6528 0.2484 -0.1346 0.061 Uiso 1 1 calc R . .
C11 C 0.1861(5) -0.0793(3) -0.4464(5) 0.0564(12) Uani 0.75 1 d P B 1
H11A H 0.2104 -0.1217 -0.5066 0.068 Uiso 0.75 1 calc PR B 1
H11B H 0.1141 -0.0970 -0.4213 0.068 Uiso 0.75 1 calc PR B 1
C10 C 0.1633(3) -0.0017(2) -0.5361(3) 0.0769(10) Uani 1 1 d . . .
H10A H 0.0791 0.0011 -0.6013 0.092 Uiso 0.75 1 calc PR B 1
H10B H 0.2143 0.0016 -0.6047 0.092 Uiso 0.75 1 calc PR B 1
H10C H 0.0791 -0.0179 -0.5574 0.092 Uiso 0.25 1 calc PR B 2
H10D H 0.1749 0.0157 -0.6350 0.092 Uiso 0.25 1 calc PR B 2
H8 H 0.2026(19) 0.0260(13) -0.203(2) 0.032(5) Uiso 1 1 d . . .
C11A C 0.2368(14) -0.0656(11) -0.477(2) 0.067(4) Uani 0.25 1 d PU B 2
H11C H 0.3027 -0.0669 -0.5232 0.081 Uiso 0.25 1 calc PR B 2
H11D H 0.1912 -0.1159 -0.5047 0.081 Uiso 0.25 1 calc PR B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0421(3) 0.0542(4) 0.0311(3) 0.0008(2) 0.0124(2) 0.0068(3)
N2 0.0384(9) 0.0416(12) 0.0318(10) -0.0063(8) 0.0121(7) -0.0014(8)
N1 0.0360(9) 0.0565(14) 0.0311(10) -0.0061(8) 0.0099(7) 0.0024(9)
C1 0.0356(11) 0.0384(13) 0.0321(11) -0.0051(9) 0.0135(8) -0.0013(9)
C7 0.0350(11) 0.0366(13) 0.0336(12) -0.0001(8) 0.0099(8) 0.0057(9)
O1 0.0676(11) 0.0494(12) 0.0606(11) 0.0175(8) 0.0305(9) 0.0099(9)
C8 0.0383(12) 0.0427(14) 0.0342(12) -0.0024(9) 0.0124(9) -0.0046(10)
O3 0.0478(9) 0.0614(12) 0.0509(10) -0.0003(8) 0.0176(7) -0.0124(8)
F8 0.0623(10) 0.0796(14) 0.0833(11) 0.0109(9) 0.0054(8) 0.0288(9)
C2 0.0377(12) 0.0426(15) 0.0527(14) -0.0003(11) 0.0135(10) -0.0070(11)
O2 0.0537(10) 0.0952(16) 0.0311(9) -0.0109(9) 0.0106(7) 0.0093(10)
C13 0.0428(12) 0.0485(15) 0.0371(13) -0.0069(10) 0.0162(9) -0.0021(10)
C3 0.0590(15) 0.0397(15) 0.0577(15) 0.0082(11) 0.0170(11) 0.0003(12)
C4 0.0426(13) 0.0547(17) 0.0475(14) -0.0051(11) 0.0067(10) 0.0131(12)
C16 0.0362(11) 0.0535(16) 0.0389(12) -0.0074(10) 0.0077(9) -0.0028(11)
C14 0.0480(13) 0.0581(18) 0.0406(13) 0.0014(11) 0.0134(10) -0.0057(12)
C5 0.0351(12) 0.0601(19) 0.0543(15) -0.0075(12) 0.0115(10) -0.0031(11)
C9 0.0433(13) 0.0505(16) 0.0457(14) 0.0003(11) 0.0024(10) -0.0002(11)
C6 0.0445(12) 0.0390(14) 0.0526(14) -0.0017(10) 0.0183(10) -0.0074(11)
C12 0.0586(15) 0.0392(15) 0.0426(14) 0.0004(10) 0.0059(10) -0.0036(12)
C15 0.0482(13) 0.0498(17) 0.0525(15) -0.0074(12) 0.0120(11) -0.0062(12)
C11 0.072(3) 0.045(2) 0.041(2) -0.0076(16) 0.0011(19) -0.013(2)
C10 0.097(2) 0.069(2) 0.0436(16) -0.0045(13) -0.0093(14) -0.0073(19)
C11A 0.070(8) 0.056(7) 0.066(7) -0.012(6) 0.007(6) -0.004(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 C1 106.04(10) . . ?
O1 S1 N1 114.06(11) . . ?
O1 S1 C1 107.44(10) . . ?
O2 S1 N1 105.80(10) . . ?
O2 S1 C1 107.26(11) . . ?
O2 S1 O1 115.66(12) . . ?
C7 N2 C13 126.79(18) . . ?
C7 N2 C16 121.98(18) . . ?
C13 N2 C16 111.13(17) . . ?
C7 N1 S1 124.71(16) . . ?
C2 C1 S1 120.31(16) . . ?
C2 C1 C6 119.8(2) . . ?
C6 C1 S1 119.90(18) . . ?
N2 C7 C8 119.76(18) . . ?
N1 C7 N2 115.94(19) . . ?
N1 C7 C8 124.3(2) . . ?
C7 C8 C9 116.42(19) . . ?
C7 C8 C12 115.96(18) . . ?
C7 C8 H8 105.0(12) . . ?
C9 C8 H8 104.4(12) . . ?
C12 C8 C9 106.34(18) . . ?
C12 C8 H8 107.9(14) . . ?
C14 O3 C15 109.61(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
N2 C13 C14 109.7(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
F8 C4 C3 118.3(3) . . ?
F8 C4 C5 118.5(2) . . ?
C3 C4 C5 123.2(2) . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
N2 C16 C15 109.63(18) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
O3 C14 C13 112.12(18) . . ?
O3 C14 H14A 109.2 . . ?
O3 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(2) . . ?
C6 C5 H5 121.1 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 C8 104.7(2) . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C12 H12A 111.2 . . ?
C8 C12 H12B 111.2 . . ?
C8 C12 H12C 110.9 . . ?
C8 C12 H12D 110.9 . . ?
C8 C12 C11A 104.3(7) . . ?
H12A C12 H12B 109.1 . . ?
H12A C12 H12C 129.0 . . ?
H12A C12 H12D 27.3 . . ?
H12B C12 H12C 26.8 . . ?
H12B C12 H12D 84.7 . . ?
H12C C12 H12D 108.9 . . ?
C11 C12 C8 103.1(2) . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C11 C12 H12C 85.7 . . ?
C11 C12 H12D 134.0 . . ?
C11 C12 C11A 28.2(5) . . ?
C11A C12 H12A 85.0 . . ?
C11A C12 H12B 132.7 . . ?
C11A C12 H12C 110.9 . . ?
C11A C12 H12D 110.9 . . ?
O3 C15 C16 111.6(2) . . ?
O3 C15 H15A 109.3 . . ?
O3 C15 H15B 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C10 C11 C12 104.4(3) . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 H10C 109.7 . . ?
C9 C10 H10D 109.7 . . ?
C11 C10 C9 108.5(3) . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C11 C10 H10C 82.6 . . ?
C11 C10 H10D 133.4 . . ?
H10A C10 H10B 108.4 . . ?
H10A C10 H10C 29.8 . . ?
H10A C10 H10D 80.6 . . ?
H10B C10 H10C 131.2 . . ?
H10B C10 H10D 30.4 . . ?
H10C C10 H10D 108.2 . . ?
C11A C10 C9 110.0(7) . . ?
C11A C10 C11 30.3(7) . . ?
C11A C10 H10A 131.7 . . ?
C11A C10 H10B 81.7 . . ?
C11A C10 H10C 109.7 . . ?
C11A C10 H10D 109.7 . . ?
C12 C11A H11C 109.5 . . ?
C12 C11A H11D 109.5 . . ?
C10 C11A C12 110.7(11) . . ?
C10 C11A H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
H11C C11A H11D 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.5963(19) . ?
S1 C1 1.772(2) . ?
S1 O1 1.4412(19) . ?
S1 O2 1.4352(17) . ?
N2 C7 1.338(3) . ?
N2 C13 1.459(3) . ?
N2 C16 1.473(3) . ?
N1 C7 1.326(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.385(3) . ?
C7 C8 1.517(3) . ?
C8 C9 1.551(3) . ?
C8 C12 1.540(3) . ?
C8 H8 0.94(2) . ?
O3 C14 1.415(3) . ?
O3 C15 1.416(3) . ?
F8 C4 1.356(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.505(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(3) . ?
C4 C5 1.365(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.509(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(4) . ?
C6 H6 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.537(5) . ?
C12 C11A 1.545(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.483(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11A 1.353(17) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
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
S1 N1 C7 N2 173.72(17) . . . . ?
S1 N1 C7 C8 -5.4(3) . . . . ?
S1 C1 C2 C3 -178.33(18) . . . . ?
S1 C1 C6 C5 178.44(17) . . . . ?
N2 C7 C8 C9 -59.1(3) . . . . ?
N2 C7 C8 C12 67.2(3) . . . . ?
N2 C13 C14 O3 57.2(3) . . . . ?
N2 C16 C15 O3 -57.1(2) . . . . ?
N1 S1 C1 C2 -37.6(2) . . . . ?
N1 S1 C1 C6 143.67(18) . . . . ?
N1 C7 C8 C9 120.0(2) . . . . ?
N1 C7 C8 C12 -113.8(2) . . . . ?
C1 S1 N1 C7 -62.4(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C7 N2 C13 C14 129.6(2) . . . . ?
C7 N2 C16 C15 -129.2(2) . . . . ?
C7 C8 C9 C10 141.5(2) . . . . ?
C7 C8 C12 C11 -159.9(3) . . . . ?
C7 C8 C12 C11A -130.8(7) . . . . ?
O1 S1 N1 C7 55.6(2) . . . . ?
O1 S1 C1 C2 -159.96(18) . . . . ?
O1 S1 C1 C6 21.3(2) . . . . ?
C8 C9 C10 C11 12.6(4) . . . . ?
C8 C9 C10 C11A -19.4(8) . . . . ?
C8 C12 C11 C10 36.4(4) . . . . ?
C8 C12 C11A C10 -12.9(12) . . . . ?
F8 C4 C5 C6 179.1(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 F8 -179.0(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
O2 S1 N1 C7 -176.12(19) . . . . ?
O2 S1 C1 C2 75.1(2) . . . . ?
O2 S1 C1 C6 -103.6(2) . . . . ?
C13 N2 C7 N1 174.8(2) . . . . ?
C13 N2 C7 C8 -6.0(3) . . . . ?
C13 N2 C16 C15 54.2(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C16 N2 C7 N1 -1.2(3) . . . . ?
C16 N2 C7 C8 177.91(19) . . . . ?
C16 N2 C13 C14 -54.0(2) . . . . ?
C14 O3 C15 C16 59.7(2) . . . . ?
C9 C8 C12 C11 -28.7(3) . . . . ?
C9 C8 C12 C11A 0.3(7) . . . . ?
C9 C10 C11A C12 20.5(12) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C12 C8 C9 C10 10.5(3) . . . . ?
C12 C11 C10 C9 -30.9(4) . . . . ?
C12 C11 C10 C11A 67.4(15) . . . . ?
C15 O3 C14 C13 -59.8(3) . . . . ?
C11 C12 C11A C10 78.1(15) . . . . ?
C11 C10 C11A C12 -72.0(15) . . . . ?
C11A C12 C11 C10 -59.6(15) . . . . ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 2501.15 2501.43 20.64 o
3 0 0 2801.74 2786.89 28.44 o
4 0 0 586.81 489.82 37.70 o
5 0 0 15.53 10.51 2.93 o
6 0 0 162.35 188.20 14.60 o
7 0 0 274.88 298.72 18.93 o
8 0 0 221.70 237.10 17.94 o
9 0 0 1523.33 1529.85 51.70 o
10 0 0 375.56 390.77 26.15 o
11 0 0 98.98 83.66 13.80 o
12 0 0 0.06 0.35 6.99 o
13 0 0 0.27 13.50 9.87 o
14 0 0 11.26 3.73 8.55 o
1 1 0 1254.23 1145.14 678.19 o
2 1 0 95.23 100.26 14.73 o
3 1 0 5305.43 5071.83 36.12 o
4 1 0 1181.54 1165.23 16.87 o
5 1 0 27.84 13.59 3.84 o
6 1 0 143.04 149.93 9.24 o
7 1 0 50.35 51.26 6.63 o
8 1 0 11.63 25.19 5.66 o
9 1 0 412.90 404.29 17.82 o
10 1 0 113.88 93.42 9.88 o
11 1 0 4.85 1.50 7.35 o
12 1 0 55.17 54.23 8.85 o
13 1 0 2.45 -0.41 15.39 o
14 1 0 1.78 -6.60 21.88 o
0 2 0 611.07 513.84 310.14 o
1 2 0 1957.86 1778.28 22.36 o
2 2 0 15901.93 14936.81 151.13 o
4 2 0 6901.18 6812.05 52.15 o
5 2 0 9.75 6.79 1.67 o
6 2 0 16.12 27.07 5.50 o
7 2 0 165.02 156.51 4.99 o
8 2 0 321.83 354.94 15.88 o
9 2 0 107.41 125.54 10.47 o
10 2 0 8.85 3.16 5.86 o
11 2 0 389.37 396.46 20.26 o
12 2 0 20.49 11.85 6.62 o
13 2 0 48.75 80.65 11.26 o
14 2 0 16.00 28.48 18.10 o
1 3 0 15123.89 14208.65 101.22 o
2 3 0 3823.24 4085.83 48.74 o
3 3 0 250.48 274.34 13.13 o
4 3 0 36.82 37.13 2.92 o
5 3 0 593.04 570.54 12.91 o
6 3 0 17.48 17.65 2.38 o
7 3 0 220.25 177.63 10.66 o
8 3 0 194.71 191.10 12.03 o
9 3 0 1027.82 1074.89 29.87 o
10 3 0 192.57 219.84 14.36 o
11 3 0 13.28 12.14 6.94 o
12 3 0 60.23 74.00 10.41 o
13 3 0 3.67 4.63 7.94 o
0 4 0 2394.46 2459.53 31.81 o
1 4 0 7359.47 7522.77 77.00 o
2 4 0 735.26 766.75 28.65 o
3 4 0 1660.76 1733.33 39.56 o
4 4 0 698.99 655.33 23.76 o
5 4 0 1277.87 1238.48 20.32 o
6 4 0 60.09 81.62 3.28 o
7 4 0 97.38 79.88 5.88 o
8 4 0 215.08 176.18 14.10 o
9 4 0 7.15 14.57 6.62 o
10 4 0 15.11 13.78 5.02 o
11 4 0 244.42 265.68 16.53 o
12 4 0 37.77 26.17 13.70 o
13 4 0 4.54 11.35 7.14 o
1 5 0 114.42 92.47 3.98 o
2 5 0 63.77 62.90 7.18 o
3 5 0 52.00 51.87 7.47 o
4 5 0 678.52 641.45 24.61 o
5 5 0 1112.08 1198.40 56.77 o
6 5 0 202.50 213.19 9.19 o
7 5 0 203.68 185.08 6.72 o
8 5 0 461.80 437.74 16.47 o
9 5 0 22.70 27.08 9.79 o
10 5 0 310.66 309.96 28.04 o
11 5 0 57.98 61.99 9.40 o
12 5 0 31.52 48.03 8.94 o
13 5 0 10.36 25.30 8.00 o
0 6 0 5828.45 5508.13 93.16 o
1 6 0 177.65 231.25 9.15 o
2 6 0 378.31 323.72 15.79 o
3 6 0 604.08 633.62 23.36 o
4 6 0 567.61 641.95 25.33 o
5 6 0 23.42 17.79 6.86 o
6 6 0 2.54 4.58 1.52 o
7 6 0 10.53 10.03 2.24 o
8 6 0 61.99 67.24 7.74 o
9 6 0 384.77 389.43 18.63 o
10 6 0 191.18 220.05 15.22 o
11 6 0 310.49 346.69 19.34 o
12 6 0 20.52 5.06 5.88 o
13 6 0 57.05 70.24 11.68 o
1 7 0 1845.49 1818.15 30.46 o
2 7 0 1487.80 1478.58 38.53 o
3 7 0 471.07 569.14 23.48 o
4 7 0 357.96 355.89 19.31 o
5 7 0 294.76 287.52 18.45 o
6 7 0 73.56 66.37 9.91 o
7 7 0 89.27 86.23 4.46 o
8 7 0 52.77 51.46 4.48 o
9 7 0 59.98 51.94 8.15 o
10 7 0 249.27 250.87 35.24 o
11 7 0 17.62 26.58 7.29 o
12 7 0 13.52 16.71 6.55 o
13 7 0 1.05 4.81 10.27 o
0 8 0 411.49 415.60 19.09 o
1 8 0 1014.74 1088.28 25.78 o
2 8 0 26.77 40.09 7.24 o
3 8 0 2.93 -2.81 6.13 o
4 8 0 302.53 320.58 19.45 o
5 8 0 12.10 15.13 6.84 o
6 8 0 86.62 94.40 11.80 o
7 8 0 19.26 22.59 6.04 o
8 8 0 66.07 53.64 11.30 o
9 8 0 28.50 24.61 6.93 o
10 8 0 65.33 57.19 9.23 o
11 8 0 62.61 48.22 8.48 o
12 8 0 1.63 -1.45 6.15 o
13 8 0 2.41 -7.51 7.51 o
1 9 0 2.18 2.99 3.72 o
2 9 0 338.60 390.86 14.50 o
3 9 0 1.88 1.62 5.73 o
4 9 0 46.04 48.33 9.45 o
5 9 0 502.30 456.62 25.02 o
6 9 0 40.64 52.50 10.26 o
7 9 0 41.57 39.77 10.02 o
8 9 0 85.27 74.71 13.60 o
9 9 0 174.17 194.57 14.09 o
10 9 0 273.01 255.35 16.66 o
11 9 0 17.76 18.50 14.40 o
12 9 0 117.22 110.27 12.70 o
0 10 0 786.95 656.34 27.31 o
1 10 0 153.57 193.71 10.48 o
2 10 0 794.45 761.86 21.35 o
3 10 0 8.43 5.76 6.00 o
4 10 0 0.24 -7.95 7.95 o
5 10 0 336.31 343.99 22.46 o
6 10 0 239.41 230.75 19.26 o
7 10 0 30.14 14.63 7.72 o
8 10 0 273.49 259.21 22.00 o
9 10 0 13.62 8.65 9.10 o
10 10 0 5.92 4.53 6.14 o
11 10 0 98.12 96.78 11.79 o
12 10 0 3.94 12.61 7.74 o
1 11 0 131.11 146.74 14.91 o
2 11 0 3.29 -2.84 4.46 o
3 11 0 225.83 237.80 18.66 o
4 11 0 232.29 224.76 18.06 o
5 11 0 498.70 505.81 27.76 o
6 11 0 0.07 12.91 8.70 o
7 11 0 36.38 24.39 8.90 o
8 11 0 9.65 6.19 9.25 o
9 11 0 0.46 -3.57 8.11 o
10 11 0 7.81 4.07 20.38 o
11 11 0 3.49 12.89 8.18 o
12 11 0 23.73 10.46 9.80 o
0 12 0 849.64 857.41 34.67 o
1 12 0 0.36 -1.21 4.44 o
2 12 0 165.22 132.01 10.04 o
3 12 0 72.61 52.33 10.00 o
4 12 0 189.45 177.82 16.47 o
5 12 0 8.53 5.37 7.18 o
6 12 0 66.61 54.90 11.15 o
7 12 0 273.60 240.40 21.59 o
8 12 0 10.01 2.55 7.96 o
9 12 0 27.45 18.32 8.80 o
10 12 0 53.59 45.52 18.60 o
11 12 0 79.70 99.16 12.42 o
1 13 0 680.70 643.39 21.96 o
2 13 0 293.72 321.07 15.41 o
3 13 0 144.13 165.81 17.03 o
4 13 0 16.61 2.84 6.98 o
5 13 0 416.31 415.75 26.76 o
6 13 0 206.18 183.96 19.36 o
7 13 0 263.14 226.46 21.75 o
8 13 0 26.16 36.04 10.49 o
9 13 0 83.90 80.58 14.80 o
10 13 0 22.56 21.11 11.36 o
11 13 0 7.05 35.70 9.46 o
0 14 0 575.86 621.73 31.99 o
1 14 0 0.55 6.68 6.37 o
2 14 0 34.90 28.50 6.45 o
3 14 0 636.49 680.09 33.88 o
4 14 0 55.08 46.24 11.61 o
5 14 0 15.10 11.20 8.80 o
6 14 0 201.76 180.02 19.16 o
7 14 0 9.65 9.53 8.81 o
8 14 0 6.69 -3.60 7.67 o
9 14 0 1.03 22.83 10.31 o
10 14 0 1.90 7.62 9.42 o
1 15 0 315.08 259.56 21.61 o
2 15 0 6.05 7.48 11.88 o
3 15 0 193.17 192.30 19.17 o
4 15 0 18.82 0.88 8.47 o
5 15 0 2.69 -2.17 8.25 o
6 15 0 4.52 -3.18 7.90 o
7 15 0 75.92 74.99 14.05 o
8 15 0 1.60 -2.98 8.22 o
9 15 0 86.93 98.83 17.03 o
0 16 0 182.25 177.88 19.01 o
1 16 0 23.74 24.60 11.61 o
2 16 0 21.88 26.45 7.29 o
3 16 0 67.83 72.32 13.50 o
4 16 0 0.82 -4.96 6.83 o
5 16 0 62.73 53.69 12.87 o
6 16 0 92.60 88.12 15.14 o
7 16 0 74.76 79.60 14.76 o
8 16 0 28.41 38.39 12.64 o
9 16 0 21.07 25.49 9.65 o
1 17 0 0.00 2.84 5.82 o
2 17 0 2.62 -9.47 14.15 o
3 17 0 0.21 -10.43 10.43 o
4 17 0 1.12 -2.89 8.64 o
5 17 0 0.58 14.45 9.65 o
6 17 0 5.77 18.38 11.75 o
7 17 0 0.00 -9.29 10.22 o
8 17 0 23.10 21.81 10.27 o
0 18 0 3.99 1.81 6.86 o
1 18 0 70.33 62.58 18.56 o
2 18 0 9.95 22.09 10.97 o
3 18 0 3.62 17.38 9.59 o
4 18 0 33.19 41.94 12.99 o
5 18 0 1.41 -10.84 10.84 o
6 18 0 13.96 23.98 9.84 o
7 18 0 0.30 -8.84 10.36 o
1 19 0 30.30 52.33 9.33 o
2 19 0 4.12 7.23 9.66 o
3 19 0 26.48 35.53 12.43 o
4 19 0 16.29 11.30 9.56 o
5 19 0 5.15 -10.32 11.04 o
6 19 0 69.08 79.22 15.75 o
0 20 0 0.99 -2.70 7.22 o
1 20 0 25.27 24.15 11.16 o
2 20 0 0.25 17.15 11.05 o
3 20 0 3.15 -2.64 9.25 o
4 20 0 0.61 -5.90 8.01 o
-14 1 1 6.74 2.40 20.20 o
-13 1 1 0.01 -6.46 6.46 o
-12 1 1 29.46 23.85 7.32 o
-11 1 1 6.03 2.52 5.46 o
-10 1 1 170.83 169.52 12.66 o
-9 1 1 202.88 196.37 12.53 o
-8 1 1 850.63 820.42 19.63 o
-7 1 1 2.16 4.56 1.28 o
-6 1 1 608.99 567.09 9.19 o
-5 1 1 149.41 167.60 3.30 o
-4 1 1 1170.41 1237.55 13.34 o
-3 1 1 4638.34 4489.17 40.86 o
-2 1 1 477.03 548.88 9.65 o
-1 1 1 261.06 240.95 27.50 o
0 1 1 3048.11 2128.24 223.98 o
1 1 1 106.90 86.65 2.63 o
2 1 1 807.29 740.23 7.32 o
3 1 1 4312.67 4218.52 26.68 o
4 1 1 35.01 47.36 2.54 o
5 1 1 30.23 16.78 2.79 o
6 1 1 1261.73 1255.89 18.01 o
7 1 1 528.09 543.60 15.89 o
8 1 1 239.85 222.24 12.40 o
9 1 1 195.28 199.24 13.06 o
10 1 1 515.27 491.70 21.18 o
11 1 1 204.06 230.70 15.50 o
12 1 1 0.11 -3.70 9.30 o
13 1 1 0.77 -5.44 6.70 o
-14 2 1 0.17 0.13 7.86 o
-13 2 1 27.86 42.89 8.60 o
-12 2 1 27.26 30.12 7.63 o
-11 2 1 42.03 54.96 8.42 o
-10 2 1 282.42 265.01 15.13 o
-9 2 1 1065.77 1056.87 29.15 o
-8 2 1 556.56 552.26 11.83 o
-7 2 1 1767.71 1786.70 24.63 o
-6 2 1 13.10 16.75 2.30 o
-5 2 1 1216.23 1154.39 26.37 o
-4 2 1 9.20 7.82 1.62 o
-3 2 1 6070.14 5503.88 65.09 o
-2 2 1 7661.19 7297.15 62.39 o
-1 2 1 2134.09 2052.41 47.43 o
0 2 1 4030.82 3557.25 64.87 o
1 2 1 17816.58 16160.00 363.21 o
2 2 1 14973.73 14008.98 163.68 o
3 2 1 143.79 201.92 6.51 o
4 2 1 1157.41 1134.90 17.11 o
5 2 1 1159.35 1279.95 22.86 o
6 2 1 22.12 19.23 2.07 o
7 2 1 1.40 -1.38 3.35 o
8 2 1 299.98 313.69 11.07 o
9 2 1 493.34 505.11 36.44 o
10 2 1 58.07 51.85 12.63 o
11 2 1 0.28 -6.08 6.08 o
12 2 1 30.59 52.26 14.36 o
13 2 1 3.92 1.48 9.39 o
-14 3 1 0.05 8.48 10.05 o
-13 3 1 5.56 -7.87 7.87 o
-12 3 1 0.28 -9.63 9.63 o
-11 3 1 31.06 29.13 7.00 o
-10 3 1 523.79 516.69 33.56 o
-9 3 1 404.14 394.25 17.67 o
-8 3 1 3.90 1.17 1.73 o
-7 3 1 477.11 545.13 11.44 o
-6 3 1 164.15 176.03 9.27 o
-5 3 1 614.62 598.83 13.14 o
-4 3 1 1.59 4.69 4.57 o
-3 3 1 122.75 124.08 5.98 o
-2 3 1 3670.93 3613.69 42.80 o
-1 3 1 8201.62 8065.34 47.97 o
0 3 1 4765.86 4599.50 29.56 o
1 3 1 19.59 24.82 1.92 o
2 3 1 3483.24 3827.11 39.08 o
3 3 1 723.76 726.69 16.59 o
4 3 1 3662.64 3824.43 51.68 o
5 3 1 891.78 963.36 16.63 o
6 3 1 43.35 32.25 3.86 o
7 3 1 1182.80 1164.39 26.49 o
8 3 1 148.49 144.33 7.73 o
9 3 1 123.19 110.09 10.01 o
10 3 1 5.97 4.87 5.53 o
11 3 1 45.73 46.29 8.30 o
12 3 1 0.11 10.10 6.29 o
13 3 1 0.35 5.64 9.30 o
-14 4 1 2.03 -0.49 6.05 o
-13 4 1 8.35 6.10 20.15 o
-12 4 1 18.50 10.95 16.62 o
-11 4 1 44.22 53.04 8.96 o
-10 4 1 226.01 230.13 14.72 o
-9 4 1 538.00 588.80 23.47 o
-8 4 1 36.69 37.71 6.83 o
-7 4 1 731.03 723.93 19.73 o
-6 4 1 731.85 761.38 16.46 o
-5 4 1 422.64 434.03 13.09 o
-4 4 1 691.85 700.48 24.02 o
-3 4 1 2078.30 2041.70 42.84 o
-2 4 1 13.82 16.95 2.30 o
-1 4 1 2959.55 2788.50 29.24 o
0 4 1 316.36 317.85 12.93 o
1 4 1 1980.21 1906.31 31.64 o
2 4 1 1388.39 1324.35 32.59 o
3 4 1 214.90 266.14 14.21 o
4 4 1 263.88 259.69 15.71 o
5 4 1 1260.48 1414.96 45.07 o
6 4 1 954.15 990.43 30.62 o
7 4 1 15.46 8.94 2.35 o
8 4 1 1.69 2.68 3.03 o
9 4 1 2.87 4.17 16.45 o
10 4 1 0.46 6.14 5.70 o
11 4 1 104.06 93.93 14.96 o
12 4 1 205.97 209.86 16.09 o
13 4 1 10.80 11.88 8.78 o
-14 5 1 17.97 27.38 9.35 o
-13 5 1 12.42 5.81 6.31 o
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0 12 7 67.71 54.46 7.96 o
1 12 7 10.56 11.46 4.83 o
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-1 13 7 1.72 -1.56 5.87 o
0 13 7 0.77 4.09 5.23 o
1 13 7 11.30 4.81 9.26 o
2 13 7 2.80 -0.38 6.93 o
3 13 7 8.41 10.39 8.71 o
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-6 14 7 39.61 23.40 10.30 o
-5 14 7 62.13 58.93 12.87 o
-4 14 7 59.89 47.93 11.29 o
-3 14 7 58.55 74.10 14.06 o
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1 14 7 30.96 37.75 7.92 o
2 14 7 1.45 4.47 5.19 o
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-6 3 8 37.44 35.93 5.35 o
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1 3 8 239.66 251.54 14.66 o
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3 3 8 1.96 22.35 10.52 o
4 3 8 59.43 54.84 13.48 o
5 3 8 140.71 169.55 21.76 o
6 3 8 119.43 124.70 13.00 o
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0 4 8 105.82 132.98 11.15 o
1 4 8 22.05 19.88 6.11 o
2 4 8 6.09 10.98 7.25 o
3 4 8 3.99 12.40 5.33 o
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0 5 8 42.63 42.53 7.66 o
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5 6 8 28.65 28.57 13.34 o
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0 7 8 0.35 2.80 3.49 o
1 7 8 0.13 3.56 4.05 o
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0 11 8 2.34 -0.47 5.36 o
1 11 8 41.18 40.34 9.89 o
2 11 8 0.03 2.73 4.03 o
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0 12 8 64.05 76.43 7.79 o
1 12 8 4.52 4.35 6.07 o
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0 13 8 17.09 15.94 9.71 o
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1 3 9 86.47 93.50 15.42 o
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3 6 9 2.46 7.22 5.55 o
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1 7 9 77.17 86.26 10.22 o
2 7 9 2.10 4.49 11.47 o
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-1 8 9 14.00 8.17 5.01 o
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3 8 9 8.29 4.00 5.46 o
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1 10 9 0.29 18.06 7.43 o
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-6 11 9 9.46 1.88 7.36 o
-5 11 9 3.06 9.66 9.27 o
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-1 11 9 21.06 13.35 5.59 o
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2 2 10 4.69 2.29 10.26 o
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1 3 10 1.04 8.97 8.39 o
2 3 10 83.64 104.88 16.73 o
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1 4 10 2.24 -3.95 8.66 o
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1 5 10 29.74 37.85 7.67 o
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0 6 10 23.38 9.14 6.26 o
1 6 10 101.56 100.95 11.27 o
-8 7 10 9.75 -9.93 9.93 o
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-5 7 10 9.35 9.84 5.72 o
-4 7 10 14.94 6.26 5.70 o
-3 7 10 9.52 13.48 6.05 o
-2 7 10 55.15 50.70 8.33 o
-1 7 10 20.25 25.97 7.40 o
0 7 10 38.41 35.68 7.86 o
-8 8 10 8.62 16.23 9.73 o
-7 8 10 0.00 1.13 9.30 o
-6 8 10 3.43 2.72 5.68 o
-5 8 10 28.50 36.81 7.76 o
-4 8 10 7.01 7.29 7.76 o
-3 8 10 0.00 -1.69 6.68 o
-2 8 10 24.80 25.69 7.52 o
-1 8 10 12.55 22.93 7.02 o
0 8 10 10.67 13.43 9.19 o
-6 9 10 79.15 88.39 16.30 o
-5 9 10 6.33 1.53 11.14 o
-4 9 10 0.53 -7.08 7.08 o
-3 9 10 57.37 62.03 9.48 o
-2 9 10 105.72 136.38 21.82 o
-1 9 10 1.92 0.41 7.67 o
-4 10 10 26.44 15.99 6.89 o
-2 4 11 19.70 31.39 11.03 o
-4 5 11 1.27 -4.21 7.27 o
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{816b25b6-cd4d-49b9-9a95-f96b6e7582d0} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_cif.paper_type
E