#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:17:21 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126914.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_7126914
loop_
_publ_author_name
'Ou, Xiao'
'Li, Xizhen'
'Rong, Haowei'
'Yu, Lian'
'Lu, Ming'
_publ_section_title
;
 A general method for cultivating single crystals from melt microdroplets.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9950
_journal_page_last               9953
_journal_paper_doi               10.1039/d0cc03157g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C15 H21 N3 O3 S'
_chemical_formula_sum            'C15 H21 N3 O3 S'
_chemical_formula_weight         323.41
_chemical_melting_point          453
_chemical_name_common            Gliclazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-03-01 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.63520(10)
_cell_length_b                   14.32960(10)
_cell_length_c                   10.89950(10)
_cell_measurement_reflns_used    20589
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9800
_cell_measurement_theta_min      5.0990
_cell_volume                     1591.64(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  69.00   0.50    0.07    --   46.37 -74.00   6.00  188
  2  ω     33.00 128.00   0.50    0.28    --  105.44 -74.00   6.00  190
  3  ω     33.00 108.00   0.50    0.28    --  105.44 -94.00 -30.00  150
  4  ω     33.00 117.00   0.50    0.28    --  105.44-125.00  90.00  168
  5  ω     33.00 108.00   0.50    0.28    --  105.44 -94.00 150.00  150
  6  ω     33.00 117.00   0.50    0.28    --  105.44-125.00   0.00  168
  7  ω     33.00 117.00   0.50    0.28    --  105.44-125.00 150.00  168
  8  ω     33.00 108.00   0.50    0.28    --  105.44 -94.00  90.00  150
  9  ω     33.00 123.00   0.50    0.28    --  105.44 -61.00   0.00  180
 10  ω     30.00 118.00   0.50    0.07    --   46.37  57.00-150.00  176
 11  ω     23.00  99.00   0.50    0.07    --   46.37  77.00 -60.00  152
 12  ω     30.00 118.00   0.50    0.07    --   46.37  57.00  60.00  176
 13  ω     83.00 178.00   0.50    0.28    --  105.44  74.00 135.00  190
 14  ω     33.00 108.00   0.50    0.28    --  105.44 -94.00-120.00  150
 15  ω     33.00 108.00   0.50    0.28    --  105.44 -94.00-150.00  150
 16  ω     24.00 118.00   0.50    0.07    --   46.37  74.00 135.00  188
 17  ω    -61.00  27.00   0.50    0.07    --  -46.37  38.00 120.00  176
 18  ω    -69.00  27.00   0.50    0.07    --  -46.37  74.00 135.00  192
 19  ω   -118.00 -24.00   0.50    0.07    --  -46.37 -74.00   6.00  188
 20  ω   -122.00 -27.00   0.50    0.28    -- -100.00  74.00 135.00  190
 21  ω   -173.00 -77.00   0.50    0.28    -- -100.00 -74.00   6.00  192
 22  ω   -118.00 -71.00   0.50    0.07    --  -46.37-125.00 -30.00   94
 23  ω   -118.00 -71.00   0.50    0.07    --  -46.37-125.00-120.00   94
 24  ω   -118.00 -71.00   0.50    0.07    --  -46.37-125.00  30.00   94
 25  ω   -118.00 -71.00   0.50    0.07    --  -46.37-125.00  60.00   94
 26  ω   -118.00 -71.00   0.50    0.07    --  -46.37-125.00 150.00   94
 27  ω   -172.00 -85.00   0.50    0.28    -- -100.00 -45.00 -60.00  174
 28  ω   -173.00 -81.00   0.50    0.28    -- -100.00 -94.00  90.00  184
 29  ω   -173.00 -82.00   0.50    0.28    -- -100.00 -61.00 -90.00  182
 30  ω   -172.00 -85.00   0.50    0.28    -- -100.00 -45.00-180.00  174
 31  ω   -175.00 -84.00   0.50    0.28    -- -100.00 -30.00-150.00  182
 32  ω   -175.00 -82.00   0.50    0.28    -- -100.00 -15.00-120.00  186
 33  ω   -173.00 -82.00   0.50    0.28    -- -100.00 -61.00  30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503064000
_diffrn_orient_matrix_UB_12      -0.0293965000
_diffrn_orient_matrix_UB_13      0.1134893000
_diffrn_orient_matrix_UB_21      0.0960767000
_diffrn_orient_matrix_UB_22      -0.0830356000
_diffrn_orient_matrix_UB_23      0.0268477000
_diffrn_orient_matrix_UB_31      0.1052168000
_diffrn_orient_matrix_UB_32      0.0617073000
_diffrn_orient_matrix_UB_33      0.0903367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29461
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.135
_diffrn_reflns_theta_min         5.124
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0514
_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)+(0.0859P)²+1.0801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3059
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03157g2.cif
_cod_data_source_block           Gliclazide-100k-XOu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '453K' was changed to '453'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126896--7126915.cif.
;
_cod_original_cell_volume        1591.64(2)
_cod_database_code               7126914
_shelx_shelxl_version_number     2016/6
_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.
;
_reflns_odcompleteness_completeness 100.00
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00L), C00K(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00F), C00H(H00J,H00K), C00J(H00M,H00N), C00L(H00P,H00Q), C00M(H00R,
 H00S)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E)
2.d Idealised Me refined as rotating group:
 C00G(H00G,H00H,H00I)
;
_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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.735
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'
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
S001 S 0.65201(4) 0.41731(3) 0.65467(4) 0.01900(17) Uani 1 1 d . . . . .
O002 O 0.58010(14) 0.42259(9) 0.90055(12) 0.0243(3) Uani 1 1 d . . . . .
O003 O 0.77644(13) 0.41590(9) 0.74938(13) 0.0245(3) Uani 1 1 d . . . . .
O004 O 0.64318(13) 0.44989(9) 0.52759(12) 0.0232(3) Uani 1 1 d . . . . .
N005 N 0.46568(17) 0.55728(11) 0.84938(15) 0.0261(4) Uani 1 1 d . . . . .
H005 H 0.428110 0.551458 0.909126 0.031 Uiso 1 1 calc R U . . .
N006 N 0.55522(15) 0.48862(11) 0.70272(14) 0.0207(3) Uani 1 1 d . . . . .
H006 H 0.512911 0.530019 0.649681 0.025 Uiso 1 1 calc R U . . .
N007 N 0.45097(16) 0.64144(11) 0.77889(15) 0.0240(4) Uani 1 1 d . . . . .
C008 C 0.58269(17) 0.30490(12) 0.64207(17) 0.0198(4) Uani 1 1 d . . . . .
C009 C 0.53745(18) 0.48609(13) 0.82465(17) 0.0214(4) Uani 1 1 d . . . . .
C00A C 0.47381(18) 0.12668(13) 0.61856(18) 0.0237(4) Uani 1 1 d . . . . .
C00B C 0.61940(19) 0.24322(14) 0.74505(18) 0.0247(4) Uani 1 1 d . . . . .
H00B H 0.679555 0.261285 0.821452 0.030 Uiso 1 1 calc R U . . .
C00C C 0.49355(19) 0.27824(13) 0.52741(17) 0.0233(4) Uani 1 1 d . . . . .
H00C H 0.470395 0.319325 0.458546 0.028 Uiso 1 1 calc R U . . .
C00D C 0.43953(19) 0.18946(14) 0.51707(18) 0.0247(4) Uani 1 1 d . . . . .
H00D H 0.379165 0.171544 0.440720 0.030 Uiso 1 1 calc R U . . .
C00E C 0.5650(2) 0.15464(14) 0.73199(19) 0.0268(4) Uani 1 1 d . . . . .
H00E H 0.589812 0.113037 0.800158 0.032 Uiso 1 1 calc R U . . .
C00F C 0.31524(19) 0.67587(14) 0.74795(19) 0.0264(4) Uani 1 1 d . . . . .
H00A H 0.279808 0.667580 0.819939 0.032 Uiso 1 1 calc R U . . .
H00F H 0.259483 0.643407 0.674249 0.032 Uiso 1 1 calc R U . . .
C00G C 0.4122(2) 0.03134(14) 0.6059(2) 0.0287(4) Uani 1 1 d . . . . .
H00G H 0.350893 0.028614 0.655498 0.043 Uiso 1 1 calc R U . . .
H00H H 0.479300 -0.014830 0.636467 0.043 Uiso 1 1 calc R U . . .
H00I H 0.367207 0.019393 0.517548 0.043 Uiso 1 1 calc R U . . .
C00H C 0.5291(2) 0.71590(14) 0.8601(2) 0.0291(4) Uani 1 1 d . . . . .
H00J H 0.620376 0.712220 0.860724 0.035 Uiso 1 1 calc R U . . .
H00K H 0.524285 0.710851 0.947391 0.035 Uiso 1 1 calc R U . . .
C00I C 0.4679(2) 0.80632(15) 0.7996(2) 0.0295(4) Uani 1 1 d . . . . .
H00L H 0.517497 0.832555 0.744551 0.035 Uiso 1 1 calc R U . . .
C00J C 0.4518(2) 0.87940(15) 0.8991(2) 0.0339(5) Uani 1 1 d . . . . .
H00M H 0.514236 0.868194 0.982087 0.041 Uiso 1 1 calc R U . . .
H00N H 0.464305 0.942216 0.871532 0.041 Uiso 1 1 calc R U . . .
C00K C 0.3257(2) 0.77882(15) 0.7188(2) 0.0299(4) Uani 1 1 d . . . . .
H00O H 0.313384 0.788993 0.627226 0.036 Uiso 1 1 calc R U . . .
C00L C 0.2349(2) 0.84163(16) 0.7687(2) 0.0340(5) Uani 1 1 d . . . . .
H00P H 0.213137 0.897780 0.717303 0.041 Uiso 1 1 calc R U . . .
H00Q H 0.154257 0.809129 0.766630 0.041 Uiso 1 1 calc R U . . .
C00M C 0.3110(2) 0.86531(18) 0.9048(2) 0.0398(5) Uani 1 1 d . . . . .
H00R H 0.306360 0.814773 0.962511 0.048 Uiso 1 1 calc R U . . .
H00S H 0.277383 0.921774 0.933067 0.048 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S001 O004 119.51(8) . . ?
O003 S001 N006 108.36(8) . . ?
O003 S001 C008 108.93(8) . . ?
O004 S001 N006 103.37(8) . . ?
O004 S001 C008 108.13(8) . . ?
N006 S001 C008 107.94(8) . . ?
N007 N005 H005 119.4 . . ?
C009 N005 H005 119.4 . . ?
C009 N005 N007 121.21(15) . . ?
S001 N006 H006 118.1 . . ?
C009 N006 S001 123.82(13) . . ?
C009 N006 H006 118.1 . . ?
N005 N007 C00F 111.07(15) . . ?
N005 N007 C00H 109.50(15) . . ?
C00F N007 C00H 103.98(15) . . ?
C00B C008 S001 120.19(14) . . ?
C00C C008 S001 118.99(14) . . ?
C00C C008 C00B 120.80(17) . . ?
O002 C009 N005 123.26(16) . . ?
O002 C009 N006 122.50(17) . . ?
N005 C009 N006 114.19(16) . . ?
C00D C00A C00E 118.48(18) . . ?
C00D C00A C00G 120.40(17) . . ?
C00E C00A C00G 121.11(17) . . ?
C008 C00B H00B 120.5 . . ?
C00E C00B C008 119.06(17) . . ?
C00E C00B H00B 120.5 . . ?
C008 C00C H00C 120.5 . . ?
C00D C00C C008 119.06(17) . . ?
C00D C00C H00C 120.5 . . ?
C00A C00D H00D 119.3 . . ?
C00C C00D C00A 121.35(17) . . ?
C00C C00D H00D 119.3 . . ?
C00A C00E H00E 119.4 . . ?
C00B C00E C00A 121.24(18) . . ?
C00B C00E H00E 119.4 . . ?
N007 C00F H00A 110.9 . . ?
N007 C00F H00F 110.9 . . ?
N007 C00F C00K 104.36(16) . . ?
H00A C00F H00F 108.9 . . ?
C00K C00F H00A 110.9 . . ?
C00K C00F H00F 110.9 . . ?
C00A C00G H00G 109.5 . . ?
C00A C00G H00H 109.5 . . ?
C00A C00G H00I 109.5 . . ?
H00G C00G H00H 109.5 . . ?
H00G C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?
N007 C00H H00J 110.8 . . ?
N007 C00H H00K 110.8 . . ?
N007 C00H C00I 104.96(16) . . ?
H00J C00H H00K 108.8 . . ?
C00I C00H H00J 110.8 . . ?
C00I C00H H00K 110.8 . . ?
C00H C00I H00L 110.8 . . ?
C00H C00I C00J 113.10(18) . . ?
C00H C00I C00K 104.79(16) . . ?
C00J C00I H00L 110.8 . . ?
C00J C00I C00K 106.31(17) . . ?
C00K C00I H00L 110.8 . . ?
C00I C00J H00M 110.9 . . ?
C00I C00J H00N 110.9 . . ?
H00M C00J H00N 109.0 . . ?
C00M C00J C00I 104.10(18) . . ?
C00M C00J H00M 110.9 . . ?
C00M C00J H00N 110.9 . . ?
C00F C00K C00I 104.08(16) . . ?
C00F C00K H00O 111.2 . . ?
C00F C00K C00L 113.93(17) . . ?
C00I C00K H00O 111.2 . . ?
C00L C00K C00I 104.98(17) . . ?
C00L C00K H00O 111.2 . . ?
C00K C00L H00P 110.7 . . ?
C00K C00L H00Q 110.7 . . ?
H00P C00L H00Q 108.8 . . ?
C00M C00L C00K 105.39(17) . . ?
C00M C00L H00P 110.7 . . ?
C00M C00L H00Q 110.7 . . ?
C00J C00M H00R 110.9 . . ?
C00J C00M H00S 110.9 . . ?
C00L C00M C00J 104.26(18) . . ?
C00L C00M H00R 110.9 . . ?
C00L C00M H00S 110.9 . . ?
H00R C00M H00S 108.9 . . ?
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
S001 O003 1.4268(14) . ?
S001 O004 1.4390(13) . ?
S001 N006 1.6391(15) . ?
S001 C008 1.7605(19) . ?
O002 C009 1.226(2) . ?
N005 H005 0.8600 . ?
N005 N007 1.414(2) . ?
N005 C009 1.347(2) . ?
N006 H006 0.8600 . ?
N006 C009 1.395(2) . ?
N007 C00F 1.471(2) . ?
N007 C00H 1.481(3) . ?
C008 C00B 1.394(3) . ?
C008 C00C 1.389(2) . ?
C00A C00D 1.391(3) . ?
C00A C00E 1.394(3) . ?
C00A C00G 1.504(3) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.385(3) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.387(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00A 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00K 1.520(3) . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00H C00I 1.514(3) . ?
C00I H00L 0.9800 . ?
C00I C00J 1.552(3) . ?
C00I C00K 1.567(3) . ?
C00J H00M 0.9700 . ?
C00J H00N 0.9700 . ?
C00J C00M 1.530(3) . ?
C00K H00O 0.9800 . ?
C00K C00L 1.530(3) . ?
C00L H00P 0.9700 . ?
C00L H00Q 0.9700 . ?
C00L C00M 1.511(3) . ?
C00M H00R 0.9700 . ?
C00M H00S 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
S001 N006 C009 O002 -9.5(3) . . . . ?
S001 N006 C009 N005 172.79(13) . . . . ?
S001 C008 C00B C00E -178.96(15) . . . . ?
S001 C008 C00C C00D 179.56(14) . . . . ?
O003 S001 N006 C009 -49.26(17) . . . . ?
O003 S001 C008 C00B 24.67(17) . . . . ?
O003 S001 C008 C00C -153.90(14) . . . . ?
O004 S001 N006 C009 -177.03(15) . . . . ?
O004 S001 C008 C00B 156.00(15) . . . . ?
O004 S001 C008 C00C -22.58(17) . . . . ?
N005 N007 C00F C00K 159.86(15) . . . . ?
N005 N007 C00H C00I -158.47(16) . . . . ?
N006 S001 C008 C00B -92.79(16) . . . . ?
N006 S001 C008 C00C 88.64(15) . . . . ?
N007 N005 C009 O002 161.25(18) . . . . ?
N007 N005 C009 N006 -21.1(3) . . . . ?
N007 C00F C00K C00I -27.8(2) . . . . ?
N007 C00F C00K C00L -141.57(18) . . . . ?
N007 C00H C00I C00J 136.80(18) . . . . ?
N007 C00H C00I C00K 21.4(2) . . . . ?
C008 S001 N006 C009 68.56(16) . . . . ?
C008 C00B C00E C00A -0.6(3) . . . . ?
C008 C00C C00D C00A -0.6(3) . . . . ?
C009 N005 N007 C00F 138.46(18) . . . . ?
C009 N005 N007 C00H -107.26(19) . . . . ?
C00B C008 C00C C00D 1.0(3) . . . . ?
C00C C008 C00B C00E -0.4(3) . . . . ?
C00D C00A C00E C00B 1.0(3) . . . . ?
C00E C00A C00D C00C -0.4(3) . . . . ?
C00F N007 C00H C00I -39.71(19) . . . . ?
C00F C00K C00L C00M 87.1(2) . . . . ?
C00G C00A C00D C00C 178.96(18) . . . . ?
C00G C00A C00E C00B -178.35(18) . . . . ?
C00H N007 C00F C00K 42.17(19) . . . . ?
C00H C00I C00J C00M -95.0(2) . . . . ?
C00H C00I C00K C00F 3.8(2) . . . . ?
C00H C00I C00K C00L 123.78(18) . . . . ?
C00I C00J C00M C00L -35.8(2) . . . . ?
C00I C00K C00L C00M -26.1(2) . . . . ?
C00J C00I C00K C00F -116.22(18) . . . . ?
C00J C00I C00K C00L 3.8(2) . . . . ?
C00K C00I C00J C00M 19.4(2) . . . . ?
C00K C00L C00M C00J 38.9(2) . . . . ?
