#------------------------------------------------------------------------------
#$Date: 2023-07-26 02:01:24 +0200 (Wed 26 de Jul de 2023) $
#$Revision: 285343 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/71/7247100.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_7247100
loop_
_publ_author_name
'Christoff, Rebecca M.'
'Al Bayer, Mohammad'
'Soares da Costa, Tatiana P.'
'Perugini, Matthew A.'
'Abbott, Belinda M.'
_publ_section_title
;
 Enhancing allosteric inhibition of dihydrodipicolinate synthase through
 the design and synthesis of novel dimeric compounds
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00044C
_journal_year                    2023
_chemical_formula_moiety         'C14 H11 N O5 S'
_chemical_formula_sum            'C14 H11 N O5 S'
_chemical_formula_weight         305.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-08 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.240(4)
_cell_length_b                   13.0799(9)
_cell_length_c                   13.2996(13)
_cell_measurement_reflns_used    2032
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.5630
_cell_measurement_theta_min      3.8920
_cell_volume                     4042.8(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -60.00   0.50    2.27    --  -38.50 -63.00  17.00   56
  2  ω    -22.00  24.00   0.50    2.27    --  -38.50  63.00 154.00   92
  3  ω    -74.00   5.00   0.50    2.27    --  -38.50 105.00-118.00  158
  4  ω    -13.00  13.00   0.50    2.27    --  -38.50  62.00   4.00   52
  5  ω     24.00  93.00   0.50    2.27    --   42.60  62.00   4.00  138
  6  ω     59.00  84.00   0.50    2.27    --   42.60  63.00 154.00   50
  7  ω     14.00  76.00   0.50    2.27    --   42.60-105.00 140.00  124
  8  ω      8.00  43.00   0.50    2.27    --   42.60 -63.00  17.00   70
  9  ω     -4.00  21.00   0.50    2.27    --   42.60 -62.00-133.00   50
 10  ω    100.00 125.00   0.50    9.07    --  100.00  62.00   4.00   50
 11  ω    113.00 138.00   0.50    9.07    --  100.00 105.00-118.00   50
 12  ω     68.00  94.00   0.50    9.07    --  100.00 -63.00  17.00   52
 13  ω     98.00 123.00   0.50    9.07    --  100.00  63.00 154.00   50
 14  ω    139.00 164.00   0.50    9.07    --  100.00  62.00   4.00   50
 15  ω     58.00  83.00   0.50    9.07    --  100.00-105.00 140.00   50
 16  ω     46.00  72.00   0.50    9.07    --  100.00 -62.00-133.00   52
 17  ω    -71.00 -46.00   0.50    2.27    --  -38.50 -62.00-133.00   50
 18  ω    -56.00 -16.00   0.50    2.27    --  -38.50 104.00  60.00   80
 19  ω    -82.00 -29.00   0.50    2.27    --  -38.50 -65.00-180.00  106
 20  ω     28.00 114.00   0.50    2.27    --   42.60  11.00 -60.00  172
 21  ω      8.00  48.00   0.50    2.27    --   42.60-104.00-150.00   80
 22  ω    103.00 163.00   0.50    9.07    --  100.00 117.00-180.00  120
 23  ω     39.00 127.00   0.50    9.07    --  100.00 -87.00-120.00  176
 24  ω    105.00 165.00   0.50    9.07    --  100.00  77.00-150.00  120
 25  ω     30.00  70.00   0.50    9.07    --  100.00 -96.00 -60.00   80
 26  ω     87.00 171.00   0.50    9.07    --  100.00  17.00 -60.00  168
 27  ω     89.00 162.00   0.50    9.07    --  100.00  42.00 120.00  146
 28  ω     94.00 165.00   0.50    9.07    --  100.00  33.00   0.00  142
 29  ω     41.00  67.00   0.50    9.07    --  100.00 -42.00   0.00   52
 30  ω     72.00 106.00   0.50    9.07    --  100.00 -42.00   0.00   68
 31  ω    124.00 149.00   0.50    9.07    --  100.00  50.00  90.00   50
 32  ω     89.00 159.00   0.50    9.07    --  100.00 145.00   0.00  140
 33  ω    113.00 158.00   0.50    9.07    --  100.00  77.00-180.00   90
 34  ω     91.00 118.00   0.50    9.07    --  100.00  -8.00-180.00   54
 35  ω     56.00  81.00   0.50    9.07    --  100.00 -25.00   0.00   50
 36  ω     67.00  93.00   0.50    9.07    --  100.00 -17.00  60.00   52
 37  ω     28.00  80.00   0.50    9.07    --  100.00  -8.00-180.00  104
 38  ω     60.00 104.00   0.50    9.07    --  100.00 -33.00  30.00   88
 39  ω     80.00 105.00   0.50    9.07    --  100.00 -96.00 -60.00   50
 40  ω     49.00  74.00   0.50    9.07    --  100.00 -96.00 120.00   50
 41  ω    123.00 163.00   0.50    9.07    --  100.00  25.00 -30.00   80
 42  ω     89.00 142.00   0.50    9.07    --  100.00  50.00-120.00  106
 43  ω    105.00 130.00   0.50    9.07    --  100.00 117.00-120.00   50
 44  ω     97.00 123.00   0.50    9.07    --  100.00  33.00 120.00   52
 45  ω    100.00 125.00   0.50    9.07    --  100.00  33.00 150.00   50
 46  ω     59.00  84.00   0.50    9.07    --  100.00 -42.00-180.00   50
 47  ω     84.00 110.00   0.50    9.07    --  100.00  50.00  90.00   52
 48  ω     93.00 118.00   0.50    9.07    --  100.00  50.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385339000
_diffrn_orient_matrix_UB_12      -0.0032014000
_diffrn_orient_matrix_UB_13      -0.1109091000
_diffrn_orient_matrix_UB_21      -0.0733800000
_diffrn_orient_matrix_UB_22      -0.0498412000
_diffrn_orient_matrix_UB_23      -0.0219429000
_diffrn_orient_matrix_UB_31      -0.0809059000
_diffrn_orient_matrix_UB_32      0.0436210000
_diffrn_orient_matrix_UB_33      -0.0330528000
_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  0.1559
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.804
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3094
_refine_ls_wR_factor_ref         0.3585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1802
_reflns_number_total             3692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3md00044c2.cif
_cod_data_source_block           11b
_cod_database_code               7247100
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H18N2O6S2
_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   0.787
_shelx_estimated_absorpt_t_min   0.744
_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.a Ternary CH refined with riding coordinates:
 C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J), C00K(H00K)
2.d Idealised Me refined as rotating group:
 C00L(H00C,H00D,H00H)
;
_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 2.959
_oxdiff_exptl_absorpt_empirical_full_min 0.405
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.42354(7) 0.50143(9) 0.43469(11) 0.0944(6) Uani 1 1 d . . . . .
O002 O 0.4213(2) 0.5857(3) 0.1578(3) 0.1101(15) Uani 1 1 d . . . . .
O003 O 0.36134(19) 0.8563(3) 0.1654(3) 0.1105(14) Uani 1 1 d . . . . .
N004 N 0.42359(19) 0.6577(3) 0.3140(3) 0.0772(12) Uani 1 1 d . . . . .
O005 O 0.4233(2) 0.6957(3) 0.4836(3) 0.1125(15) Uani 1 1 d . . . . .
O006 O 0.4193(3) -0.0171(3) 0.3954(4) 0.161(3) Uani 1 1 d . . . . .
C007 C 0.4194(2) 0.7647(3) 0.2807(4) 0.0795(14) Uani 1 1 d . . . . .
H007 H 0.418904 0.808695 0.342172 0.095 Uiso 1 1 calc R U . . .
O008 O 0.3200(2) 0.7313(4) 0.2516(4) 0.1382(18) Uani 1 1 d . . . . .
C009 C 0.4232(2) 0.4787(4) 0.3074(4) 0.0816(15) Uani 1 1 d . . . . .
C00A C 0.4228(3) 0.6339(4) 0.4174(4) 0.0892(16) Uani 1 1 d . . . . .
C00B C 0.4230(2) 0.2849(4) 0.2984(4) 0.0857(16) Uani 1 1 d . . . . .
C00C C 0.4721(2) 0.7934(3) 0.2203(4) 0.0840(14) Uani 1 1 d . . . . .
H00A H 0.466185 0.862470 0.191609 0.101 Uiso 1 1 calc R U . . .
H00B H 0.475948 0.744987 0.163554 0.101 Uiso 1 1 calc R U . . .
C00D C 0.4218(3) 0.5764(4) 0.2520(5) 0.0883(16) Uani 1 1 d . . . . .
C00E C 0.4238(3) 0.3878(3) 0.2587(5) 0.0884(16) Uani 1 1 d . . . . .
H00E H 0.424947 0.392408 0.187483 0.106 Uiso 1 1 calc R U . . .
C00F C 0.4191(3) 0.2028(4) 0.2330(5) 0.115(2) Uani 1 1 d . . . . .
H00F H 0.417428 0.214758 0.162575 0.138 Uiso 1 1 calc R U . . .
C00G C 0.4176(4) 0.1049(4) 0.2682(5) 0.130(3) Uani 1 1 d . . . . .
H00G H 0.414253 0.049944 0.221900 0.156 Uiso 1 1 calc R U . . .
C00H C 0.4207(3) 0.0843(4) 0.3681(4) 0.115(3) Uani 1 1 d . . . . .
C00I C 0.3639(3) 0.7829(6) 0.2249(5) 0.1019(18) Uani 1 1 d . . . . .
C00J C 0.4281(4) 0.2621(4) 0.3989(5) 0.127(3) Uani 1 1 d . . . . .
H00J H 0.433600 0.316320 0.445439 0.152 Uiso 1 1 calc R U . . .
C00K C 0.4256(4) 0.1627(4) 0.4347(5) 0.146(4) Uani 1 1 d . . . . .
H00K H 0.427267 0.149449 0.504879 0.175 Uiso 1 1 calc R U . . .
C00L C 0.4146(5) -0.0398(5) 0.4985(7) 0.213(6) Uani 1 1 d . . . . .
H00C H 0.376286 -0.020201 0.522601 0.319 Uiso 1 1 calc R U . . .
H00D H 0.443934 -0.001792 0.535913 0.319 Uiso 1 1 calc R U . . .
H00H H 0.420247 -0.113323 0.508813 0.319 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 S001 C00A 92.4(2) . . ?
C00A N004 C007 120.2(4) . . ?
C00D N004 C007 124.4(4) . . ?
C00D N004 C00A 115.0(4) . . ?
C00H O006 C00L 117.6(5) . . ?
N004 C007 H007 107.5 . . ?
N004 C007 C00C 110.1(4) . . ?
N004 C007 C00I 110.8(5) . . ?
C00C C007 H007 107.5 . . ?
C00I C007 H007 107.5 . . ?
C00I C007 C00C 113.1(5) . . ?
C00D C009 S001 110.1(4) . . ?
C00E C009 S001 128.5(4) . . ?
C00E C009 C00D 121.4(5) . . ?
N004 C00A S001 110.3(4) . . ?
O005 C00A S001 125.0(5) . . ?
O005 C00A N004 124.7(5) . . ?
C00F C00B C00E 119.6(5) . . ?
C00J C00B C00E 123.7(5) . . ?
C00J C00B C00F 116.6(5) . . ?
C007 C00C C00C 114.6(5) . 3_655 ?
C007 C00C H00A 108.6 . . ?
C007 C00C H00B 108.6 . . ?
C00C C00C H00A 108.6 3_655 . ?
C00C C00C H00B 108.6 3_655 . ?
H00A C00C H00B 107.6 . . ?
O002 C00D N004 122.2(4) . . ?
O002 C00D C009 125.6(5) . . ?
N004 C00D C009 112.2(5) . . ?
C009 C00E C00B 130.0(5) . . ?
C009 C00E H00E 115.0 . . ?
C00B C00E H00E 115.0 . . ?
C00B C00F H00F 119.5 . . ?
C00G C00F C00B 120.9(6) . . ?
C00G C00F H00F 119.5 . . ?
C00F C00G H00G 119.3 . . ?
C00H C00G C00F 121.4(5) . . ?
C00H C00G H00G 119.3 . . ?
C00G C00H O006 116.7(5) . . ?
C00G C00H C00K 119.5(5) . . ?
C00K C00H O006 123.8(6) . . ?
O003 C00I C007 118.4(6) . . ?
O003 C00I O008 123.2(6) . . ?
O008 C00I C007 117.7(6) . . ?
C00B C00J H00J 118.9 . . ?
C00B C00J C00K 122.3(5) . . ?
C00K C00J H00J 118.9 . . ?
C00H C00K C00J 119.1(6) . . ?
C00H C00K H00K 120.4 . . ?
C00J C00K H00K 120.4 . . ?
O006 C00L H00C 109.5 . . ?
O006 C00L H00D 109.5 . . ?
O006 C00L H00H 109.5 . . ?
H00C C00L H00D 109.5 . . ?
H00C C00L H00H 109.5 . . ?
H00D C00L H00H 109.5 . . ?
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 C009 1.718(5) . ?
S001 C00A 1.748(6) . ?
O002 C00D 1.259(7) . ?
O003 C00I 1.245(8) . ?
N004 C007 1.471(6) . ?
N004 C00A 1.410(6) . ?
N004 C00D 1.347(7) . ?
O005 C00A 1.195(6) . ?
O006 C00H 1.375(6) . ?
O006 C00L 1.407(10) . ?
C007 H007 1.0000 . ?
C007 C00C 1.511(7) . ?
C007 C00I 1.508(8) . ?
O008 C00I 1.274(8) . ?
C009 C00D 1.475(7) . ?
C009 C00E 1.354(7) . ?
C00B C00E 1.446(6) . ?
C00B C00F 1.385(8) . ?
C00B C00J 1.376(8) . ?
C00C C00C 1.518(11) 3_655 ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00G 1.364(8) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.357(8) . ?
C00H C00K 1.360(8) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.386(8) . ?
C00K H00K 0.9500 . ?
C00L H00C 0.9800 . ?
C00L H00D 0.9800 . ?
C00L H00H 0.9800 . ?
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 C009 C00D O002 -180.0(5) . . . . ?
S001 C009 C00D N004 2.5(6) . . . . ?
S001 C009 C00E C00B 2.3(10) . . . . ?
N004 C007 C00C C00C -65.4(4) . . . 3_655 ?
N004 C007 C00I O003 -157.3(5) . . . . ?
N004 C007 C00I O008 32.2(7) . . . . ?
O006 C00H C00K C00J 178.3(8) . . . . ?
C007 N004 C00A S001 176.1(4) . . . . ?
C007 N004 C00A O005 -5.9(9) . . . . ?
C007 N004 C00D O002 6.1(9) . . . . ?
C007 N004 C00D C009 -176.2(5) . . . . ?
C009 S001 C00A N004 -1.3(4) . . . . ?
C009 S001 C00A O005 -179.3(6) . . . . ?
C00A S001 C009 C00D -0.6(4) . . . . ?
C00A S001 C009 C00E 179.5(6) . . . . ?
C00A N004 C007 C00C 120.4(5) . . . . ?
C00A N004 C007 C00I -113.8(5) . . . . ?
C00A N004 C00D O002 178.8(6) . . . . ?
C00A N004 C00D C009 -3.6(7) . . . . ?
C00B C00F C00G C00H -1.0(13) . . . . ?
C00B C00J C00K C00H 3.3(13) . . . . ?
C00C C007 C00I O003 -33.2(7) . . . . ?
C00C C007 C00I O008 156.4(5) . . . . ?
C00D N004 C007 C00C -67.4(7) . . . . ?
C00D N004 C007 C00I 58.5(7) . . . . ?
C00D N004 C00A S001 3.1(6) . . . . ?
C00D N004 C00A O005 -178.9(6) . . . . ?
C00D C009 C00E C00B -177.5(6) . . . . ?
C00E C009 C00D O002 -0.1(9) . . . . ?
C00E C009 C00D N004 -177.7(5) . . . . ?
C00E C00B C00F C00G -179.2(7) . . . . ?
C00E C00B C00J C00K 178.2(7) . . . . ?
C00F C00B C00E C009 174.7(6) . . . . ?
C00F C00B C00J C00K -4.3(11) . . . . ?
C00F C00G C00H O006 -179.4(8) . . . . ?
C00F C00G C00H C00K -0.2(13) . . . . ?
C00G C00H C00K C00J -0.9(13) . . . . ?
C00I C007 C00C C00C 170.1(4) . . . 3_655 ?
C00J C00B C00E C009 -7.9(11) . . . . ?
C00J C00B C00F C00G 3.1(10) . . . . ?
C00L O006 C00H C00G -171.6(9) . . . . ?
C00L O006 C00H C00K 9.2(13) . . . . ?
