#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:21:21 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226773.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_7226773
loop_
_publ_author_name
'Lai, Felcia'
'Du, Jonathan J.'
'Williams, Peter A.'
'Váradi, Linda'
'Baker, Daniel'
'Groundwater, Paul W.'
'Overgaard, Jacob'
'Platts, James A.'
'Hibbs, David E.'
_publ_section_title
;
 A comparison of the experimental and theoretical charge density
 distributions in two polymorphic modifications of piroxicam.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28802
_journal_page_last               28818
_journal_paper_doi               10.1039/c6cp02690g
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H15 N3 O5 S'
_chemical_formula_weight         349.36
_chemical_name_common            'Piroxicam monohydrate'
_chemical_name_systematic        'Piroxicam monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.7800(10)
_cell_angle_beta                 99.9850(10)
_cell_angle_gamma                108.7280(10)
_cell_formula_units_Z            4
_cell_length_a                   10.34650(10)
_cell_length_b                   12.71260(10)
_cell_length_c                   12.80980(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.17
_cell_measurement_theta_min      2.76
_cell_volume                     1500.67(3)
_computing_cell_refinement       'CrysalisPro (Agilent technologies)'
_computing_data_collection       'CrysalisPro (Agilent technologies)'
_computing_data_reduction        'CrysalisPro (Agilent technologies)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-T (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Agilent Technologies SuperNova CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31883
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         52.157
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         31883
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.383
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+0.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25208
_reflns_number_total             31883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cp02690g2.cif
_cod_data_source_block           poly_xprep
_cod_depositor_comments
'Adding full bibliography for 7226772--7226773.cif.'
_cod_original_cell_volume        1500.67(2)
_cod_database_code               7226773
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.24959(2) 0.28118(2) 0.47948(2) 0.01276(2) Uani 1 1 d .
O1 O 0.20832(5) 0.16321(3) 0.41194(3) 0.01821(6) Uani 1 1 d .
O2 O 0.39746(4) 0.34710(4) 0.53119(3) 0.01770(6) Uani 1 1 d .
O3 O 0.14804(4) 0.57354(3) 0.62030(3) 0.01483(5) Uani 1 1 d .
O4 O 0.28408(4) 0.54788(3) 0.33066(3) 0.01404(5) Uani 1 1 d .
N1 N 0.18966(4) 0.35274(3) 0.40474(3) 0.01231(5) Uani 1 1 d .
N2 N 0.25256(4) 0.66431(3) 0.48188(2) 0.01383(5) Uani 1 1 d D
N3 N 0.34838(4) 0.77686(2) 0.37083(3) 0.01566(6) Uani 1 1 d D
C1 C 0.20259(5) 0.46612(3) 0.46874(4) 0.01220(5) Uani 1 1 d .
C2 C 0.15612(5) 0.48003(3) 0.56671(4) 0.01231(5) Uani 1 1 d .
C3 C 0.11902(5) 0.38068(4) 0.61489(4) 0.01265(6) Uani 1 1 d .
C4 C 0.05091(4) 0.38690(2) 0.70034(4) 0.01478(6) Uani 1 1 d D
C5 C 0.01972(4) 0.29836(4) 0.75031(3) 0.01695(7) Uani 1 1 d D
C6 C 0.05605(5) 0.20191(3) 0.71558(3) 0.01815(7) Uani 1 1 d D
C7 C 0.12413(4) 0.19414(2) 0.63104(4) 0.01693(7) Uani 1 1 d D
C8 C 0.15596(5) 0.28372(4) 0.58224(4) 0.01357(6) Uani 1 1 d .
C9 C 0.24999(4) 0.55816(3) 0.42067(4) 0.01191(5) Uani 1 1 d .
C10 C 0.28483(5) 0.76414(4) 0.45306(4) 0.01301(6) Uani 1 1 d .
C11 C 0.25357(4) 0.85763(4) 0.50912(2) 0.01643(7) Uani 1 1 d D
C12 C 0.28407(4) 0.95660(3) 0.47580(4) 0.02023(9) Uani 1 1 d D
C13 C 0.34767(6) 0.96576(2) 0.38801(3) 0.02117(9) Uani 1 1 d D
C14 C 0.38043(4) 0.87435(4) 0.33786(3) 0.01972(8) Uani 1 1 d D
C15 C 0.05350(3) 0.28589(2) 0.31945(2) 0.01660(7) Uani 1 1 d D
H4 H 0.02050(5) 0.46052(3) 0.72623(15) 0.027(3) Uiso 1 1 d D
H5 H -0.02928(5) 0.3103(2) 0.81789(3) 0.037(3) Uiso 1 1 d D
H6 H 0.0354(10) 0.13287(3) 0.75442(4) 0.032(3) Uiso 1 1 d D
H7 H 0.15612(5) 0.12171(3) 0.60376(14) 0.040(3) Uiso 1 1 d D
H11 H 0.20765(6) 0.8503(2) 0.57827(3) 0.035(3) Uiso 1 1 d D
H12 H 0.26057(5) 1.02748(3) 0.52172(6) 0.039(3) Uiso 1 1 d D
H13 H 0.3724(13) 1.04313(3) 0.36097(4) 0.039(3) Uiso 1 1 d D
H14 H 0.43154(5) 0.8712(8) 0.27089(3) 0.031(3) Uiso 1 1 d D
H15A H -0.03430(3) 0.2719(8) 0.35389(4) 0.035(3) Uiso 1 1 d D
H15B H 0.05993(7) 0.20789(3) 0.27458(7) 0.029(3) Uiso 1 1 d D
H15C H 0.04394(19) 0.33381(3) 0.26259(3) 0.032(3) Uiso 1 1 d D
H2A H 0.20704(6) 0.65574(19) 0.54468(3) 0.062(4) Uiso 1 1 d D
H3A H 0.37503(5) 0.71110(3) 0.33376(8) 0.070(5) Uiso 1 1 d D
S1' S 0.72493(2) 1.01008(2) 0.18744(2) 0.01153(2) Uani 1 1 d .
O1' O 0.67633(4) 1.10490(3) 0.20927(3) 0.01615(6) Uani 1 1 d .
O2' O 0.83218(4) 1.00700(3) 0.27329(3) 0.01550(5) Uani 1 1 d .
O3' O 0.73626(4) 0.69655(3) -0.00225(3) 0.01634(6) Uani 1 1 d .
O4' O 0.49077(4) 0.69695(3) 0.22519(4) 0.01721(6) Uani 1 1 d .
N1' N 0.58842(4) 0.88799(3) 0.15145(3) 0.01184(5) Uani 1 1 d .
N2' N 0.59947(3) 0.59716(3) 0.12305(2) 0.01377(5) Uani 1 1 d D
N3' N 0.50136(3) 0.49504(2) 0.24080(3) 0.01400(5) Uani 1 1 d D
C1' C 0.62318(4) 0.78732(3) 0.11371(4) 0.01178(5) Uani 1 1 d .
C2' C 0.70567(5) 0.78418(3) 0.03761(4) 0.01225(5) Uani 1 1 d .
C3' C 0.76351(5) 0.89027(4) 0.00140(4) 0.01251(6) Uani 1 1 d .
C4' C 0.80576(5) 0.88063(2) -0.09710(3) 0.01511(6) Uani 1 1 d D
C5' C 0.86135(4) 0.97870(4) -0.13124(2) 0.01695(7) Uani 1 1 d D
C6' C 0.87737(5) 1.08847(3) -0.06663(3) 0.01709(7) Uani 1 1 d D
C7' C 0.83649(4) 1.10040(2) 0.03210(3) 0.01460(6) Uani 1 1 d D
C8' C 0.78030(5) 1.00157(4) 0.06468(4) 0.01241(5) Uani 1 1 d .
C9' C 0.56541(5) 0.69389(3) 0.15899(4) 0.01233(6) Uani 1 1 d .
C10' C 0.57561(5) 0.50453(3) 0.16454(4) 0.01230(6) Uani 1 1 d .
C11' C 0.63124(3) 0.41925(3) 0.13083(2) 0.01460(6) Uani 1 1 d D
C12' C 0.60992(3) 0.32979(2) 0.17814(4) 0.01650(7) Uani 1 1 d D
C13' C 0.53089(5) 0.32222(2) 0.25689(3) 0.01734(7) Uani 1 1 d D
C14' C 0.47823(3) 0.40705(4) 0.28742(3) 0.01674(7) Uani 1 1 d D
C15' C 0.45666(3) 0.88654(2) 0.08286(2) 0.01577(7) Uani 1 1 d D
H4' H 0.79326(10) 0.79543(3) -0.14694(7) 0.029(3) Uiso 1 1 d D
H5' H 0.89330(6) 0.9708(9) -0.20787(3) 0.031(3) Uiso 1 1 d D
H6' H 0.92384(15) 1.16521(3) -0.09143(5) 0.026(3) Uiso 1 1 d D
H7' H 0.84787(10) 1.18392(3) 0.08488(7) 0.034(3) Uiso 1 1 d D
H11' H 0.69363(5) 0.4269(4) 0.07121(3) 0.038(3) Uiso 1 1 d D
H12' H 0.65843(4) 0.26778(3) 0.15332(12) 0.032(3) Uiso 1 1 d D
H13' H 0.5149(8) 0.25322(3) 0.29574(4) 0.023(2) Uiso 1 1 d D
H14' H 0.41456(4) 0.4099(3) 0.34600(3) 0.039(3) Uiso 1 1 d D
H15D H 0.46399(14) 0.88999(11) 0.00216(3) 0.028(3) Uiso 1 1 d D
H15E H 0.42973(5) 0.95597(3) 0.12232(7) 0.025(3) Uiso 1 1 d D
H15F H 0.37571(7) 0.80630(4) 0.07391(10) 0.029(3) Uiso 1 1 d D
H2A' H 0.65972(5) 0.6074(3) 0.06920(3) 0.055(4) Uiso 1 1 d D
H3A' H 0.46076(4) 0.55627(3) 0.26327(13) 0.045(4) Uiso 1 1 d D
O1W O 0.86596(3) 0.56249(3) -0.10682(2) 0.02379(8) Uani 1 1 d D
HW1A H 0.81879(3) 0.61417(3) -0.07763(4) 0.069(5) Uiso 1 1 d D
HW1B H 0.80860(6) 0.51479(4) -0.18256(2) 0.057(4) Uiso 1 1 d D
O2W O 1.15184(3) 0.63692(2) 0.02470(3) 0.02815(9) Uani 1 1 d D
HW2A H 1.05956(4) 0.6100(2) -0.02986(5) 0.052(4) Uiso 1 1 d D
HW2B H 1.15716(12) 0.57239(3) 0.05365(5) 0.044(4) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O2 S1 O1 118.12(2)
O2 S1 N1 108.16(2)
O1 S1 N1 108.69(2)
O2 S1 C8 109.00(2)
O1 S1 C8 109.34(2)
N1 S1 C8 102.38(2)
C1 N1 C15 114.72(3)
C1 N1 S1 113.54(3)
C15 N1 S1 116.47(3)
C10 N2 C9 126.52(3)
C10 N2 H2A 120.82(14)
C9 N2 H2A 111.52(13)
C10 N3 C14 123.06(3)
C10 N3 H3A 117.85(6)
C14 N3 H3A 119.07(6)
C2 C1 C9 123.19(3)
C2 C1 N1 120.65(4)
C9 C1 N1 115.82(4)
O3 C2 C1 124.51(4)
O3 C2 C3 116.52(4)
C1 C2 C3 118.91(3)
C4 C3 C8 118.24(4)
C4 C3 C2 118.88(3)
C8 C3 C2 122.80(4)
C5 C4 C3 120.59(3)
C5 C4 H4 119.95(10)
C3 C4 H4 119.44(10)
C4 C5 C6 120.20(3)
C4 C5 H5 116.74(15)
C6 C5 H5 123.02(16)
C7 C6 C5 120.14(3)
C7 C6 H6 118.1(4)
C5 C6 H6 121.7(4)
C6 C7 C8 119.19(3)
C6 C7 H7 121.93(9)
C8 C7 H7 118.85(9)
C7 C8 C3 121.62(4)
C7 C8 S1 120.86(3)
C3 C8 S1 117.48(3)
O4 C9 N2 120.95(4)
O4 C9 C1 125.21(4)
N2 C9 C1 113.82(4)
N3 C10 N2 121.00(3)
N3 C10 C11 118.35(4)
N2 C10 C11 120.65(4)
C12 C11 C10 119.22(3)
C12 C11 H11 121.67(14)
C10 C11 H11 119.10(14)
C11 C12 C13 120.80(3)
C11 C12 H12 117.32(5)
C13 C12 H12 121.85(6)
C14 C13 C12 118.20(3)
C14 C13 H13 120.2(5)
C12 C13 H13 121.6(5)
N3 C14 C13 120.32(3)
N3 C14 H14 114.2(5)
C13 C14 H14 125.5(5)
N1 C15 H15A 112.37(7)
N1 C15 H15B 107.50(5)
H15A C15 H15B 113.4(5)
N1 C15 H15C 107.83(8)
H15A C15 H15C 108.9(5)
H15B C15 H15C 106.59(8)
O2' S1' O1' 118.33(2)
O2' S1' N1' 108.55(2)
O1' S1' N1' 108.51(2)
O2' S1' C8' 109.36(2)
O1' S1' C8' 109.30(2)
N1' S1' C8' 101.46(2)
C1' N1' C15' 115.21(3)
C1' N1' S1' 112.82(3)
C15' N1' S1' 115.57(2)
C10' N2' C9' 126.32(3)
C10' N2' H2A' 121.0(2)
C9' N2' H2A' 112.1(2)
C10' N3' C14' 123.03(3)
C10' N3' H3A' 117.86(10)
C14' N3' H3A' 119.10(9)
C2' C1' C9' 124.58(3)
C2' C1' N1' 120.75(4)
C9' C1' N1' 114.66(3)
O3' C2' C1' 124.08(4)
O3' C2' C3' 117.45(4)
C1' C2' C3' 118.46(3)
C4' C3' C8' 117.86(4)
C4' C3' C2' 119.92(3)
C8' C3' C2' 122.20(4)
C5' C4' C3' 120.62(3)
C5' C4' H4' 120.59(6)
C3' C4' H4' 118.79(6)
C4' C5' C6' 120.39(3)
C4' C5' H5' 120.4(6)
C6' C5' H5' 119.2(6)
C7' C6' C5' 120.07(3)
C7' C6' H6' 119.31(5)
C5' C6' H6' 120.60(5)
C8' C7' C6' 118.85(3)
C8' C7' H7' 118.75(5)
C6' C7' H7' 122.40(6)
C7' C8' C3' 122.20(4)
C7' C8' S1' 121.26(3)
C3' C8' S1' 116.54(3)
O4' C9' N2' 121.29(4)
O4' C9' C1' 124.05(4)
N2' C9' C1' 114.65(3)
N3' C10' N2' 120.46(3)
N3' C10' C11' 118.79(4)
N2' C10' C11' 120.72(4)
C12' C11' C10' 118.96(3)
C12' C11' H11' 121.3(3)
C10' C11' H11' 119.7(3)
C11' C12' C13' 120.64(3)
C11' C12' H12' 117.16(8)
C13' C12' H12' 122.19(8)
C14' C13' C12' 118.58(3)
C14' C13' H13' 120.0(3)
C12' C13' H13' 121.3(3)
N3' C14' C13' 119.97(3)
N3' C14' H14' 114.6(2)
C13' C14' H14' 125.4(2)
N1' C15' H15D 112.31(9)
N1' C15' H15E 110.72(5)
H15D C15' H15E 109.93(11)
N1' C15' H15F 106.92(6)
H15D C15' H15F 107.32(9)
H15E C15' H15F 109.51(6)
HW1A O1W HW1B 107.628(2)
HW2A O2W HW2B 108.48(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.4358(4)
S1 O1 1.4376(4)
S1 N1 1.6341(4)
S1 C8 1.7652(5)
O3 C2 1.2704(5)
O4 C9 1.2550(6)
N1 C1 1.4432(5)
N1 C15 1.4789(4)
N2 C10 1.3551(6)
N2 C9 1.3922(5)
N2 H2A 1.009000(13)
N3 C10 1.3472(6)
N3 C14 1.3568(6)
N3 H3A 1.009000(14)
C1 C2 1.4154(6)
C1 C9 1.4296(6)
C2 C3 1.4964(6)
C3 C4 1.4021(6)
C3 C8 1.4036(6)
C4 C5 1.3921(6)
C4 H4 1.083000(16)
C5 C6 1.3984(6)
C5 H5 1.083000(14)
C6 C7 1.3931(6)
C6 H6 1.08300(4)
C7 C8 1.3933(6)
C7 H7 1.083000(17)
C10 C11 1.4081(5)
C11 C12 1.3762(6)
C11 H11 1.08300(3)
C12 C13 1.4059(6)
C12 H12 1.083000(17)
C13 C14 1.3696(6)
C13 H13 1.08300(7)
C14 H14 1.08300(4)
C15 H15A 1.059000(18)
C15 H15B 1.059000(17)
C15 H15C 1.058999(17)
S1' O2' 1.4374(4)
S1' O1' 1.4397(3)
S1' N1' 1.6329(4)
S1' C8' 1.7577(5)
O3' C2' 1.2777(5)
O4' C9' 1.2444(6)
N1' C1' 1.4432(5)
N1' C15' 1.4807(5)
N2' C10' 1.3659(6)
N2' C9' 1.3901(5)
N2' H2A' 1.00900(2)
N3' C10' 1.3460(6)
N3' C14' 1.3558(6)
N3' H3A' 1.009000(14)
C1' C2' 1.4049(6)
C1' C9' 1.4400(6)
C2' C3' 1.4989(6)
C3' C4' 1.3984(6)
C3' C8' 1.4054(6)
C4' C5' 1.3946(6)
C4' H4' 1.083001(18)
C5' C6' 1.3974(6)
C5' H5' 1.08300(4)
C6' C7' 1.3940(6)
C6' H6' 1.08300(2)
C7' C8' 1.3920(6)
C7' H7' 1.08300(3)
C10' C11' 1.4045(5)
C11' C12' 1.3783(6)
C11' H11' 1.08300(2)
C12' C13' 1.4050(7)
C12' H12' 1.08300(2)
C13' C14' 1.3702(6)
C13' H13' 1.083000(15)
C14' H14' 1.083000(15)
C15' H15D 1.059000(13)
C15' H15E 1.05900(3)
C15' H15F 1.05900(3)
O1W HW1A 0.98500(2)
O1W HW1B 0.985001(19)
O2W HW2A 0.985001(19)
O2W HW2B 0.985000(13)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O2' 1.0830(0) 2.5246(15) 3.1907(5) 118.80(11) 2_666
C11 H11 S1' 1.0830(0) 2.9609(9) 3.8151(3) 136.02(10) 2_676
C11 H11 O1' 1.0830(0) 2.6297(7) 3.4462(5) 131.69(5) 2_676
C11 H11 O2' 1.0830(0) 2.5103(18) 3.3516(5) 133.73(17) 2_676
C14 H14 O4' 1.0830(0) 2.460(9) 3.0426(5) 112.4(6) .
C14 H14 N1' 1.0830(0) 2.4092(6) 3.4768(5) 168.38(13) .
C15 H15A O3 1.0590(0) 2.585(9) 3.2370(4) 119.2(7) 2_566
N2 H2A O3 1.0090(0) 1.6267(15) 2.5326(5) 146.9(2) .
N3 H3A O4 1.0090(0) 1.9721(6) 2.6750(4) 124.40(6) .
N3 H3A O4' 1.0090(0) 2.0016(8) 2.7855(5) 132.62(7) .
C11' H11' O2W 1.0830(0) 2.408(3) 3.3863(5) 149.6(4) 2_765
C14' H14' S1 1.0830(0) 2.995(2) 3.9419(4) 146.3(3) .
C14' H14' O4 1.0830(0) 2.553(4) 3.1310(5) 112.4(2) .
C14' H14' N1 1.0830(0) 2.5045(7) 3.5129(5) 154.48(10) .
C15' H15F O2W 1.0590(0) 2.4676(4) 3.5048(4) 166.09(8) 1_455
N2' H2A' O3' 1.0090(0) 1.698(2) 2.5909(5) 145.1(3) .
N3' H3A' O4 1.0090(0) 2.1356(9) 2.8906(5) 130.11(8) .
N3' H3A' O4' 1.0090(0) 1.9013(11) 2.6535(5) 128.87(11) .
O1W HW1A O3' 0.9850(0) 1.7808(4) 2.7535(4) 168.73(5) .
O1W HW1B O4 0.9850(0) 1.8338(4) 2.8067(4) 168.86(6) 2_665
O2W HW2A O1W 0.9850(0) 1.9036(4) 2.8727(4) 167.28(8) .
O2W HW2B O1W 0.9850(0) 1.9418(5) 2.9178(5) 170.52(11) 2_765
C7 H7 O2' 1.0830(0) 2.5246(15) 3.1907(5) 118.80(11) 2_666
C11 H11 S1' 1.0830(0) 2.9609(9) 3.8151(3) 136.02(10) 2_676
C11 H11 O1' 1.0830(0) 2.6297(7) 3.4462(5) 131.69(5) 2_676
C11 H11 O2' 1.0830(0) 2.5103(18) 3.3516(5) 133.73(17) 2_676
C14 H14 O4' 1.0830(0) 2.460(9) 3.0426(5) 112.4(6) .
C14 H14 N1' 1.0830(0) 2.4092(6) 3.4768(5) 168.38(13) .
C15 H15A O3 1.0590(0) 2.585(9) 3.2370(4) 119.2(7) 2_566
N2 H2A O3 1.0090(0) 1.6267(15) 2.5326(5) 146.9(2) .
N3 H3A O4 1.0090(0) 1.9721(6) 2.6750(4) 124.40(6) .
N3 H3A O4' 1.0090(0) 2.0016(8) 2.7855(5) 132.62(7) .
C11' H11' O2W 1.0830(0) 2.408(3) 3.3863(5) 149.6(4) 2_765
C14' H14' S1 1.0830(0) 2.995(2) 3.9419(4) 146.3(3) .
C14' H14' O4 1.0830(0) 2.553(4) 3.1310(5) 112.4(2) .
C14' H14' N1 1.0830(0) 2.5045(7) 3.5129(5) 154.48(10) .
C15' H15F O2W 1.0590(0) 2.4676(4) 3.5048(4) 166.09(8) 1_455
N2' H2A' O3' 1.0090(0) 1.698(2) 2.5909(5) 145.1(3) .
N3' H3A' O4 1.0090(0) 2.1356(9) 2.8906(5) 130.11(8) .
N3' H3A' O4' 1.0090(0) 1.9013(11) 2.6535(5) 128.87(11) .
O1W HW1A O3' 0.9850(0) 1.7808(4) 2.7535(4) 168.73(5) .
O1W HW1B O4 0.9850(0) 1.8338(4) 2.8067(4) 168.86(6) 2_665
O2W HW2A O1W 0.9850(0) 1.9036(4) 2.8727(4) 167.28(8) .
O2W HW2B O1W 0.9850(0) 1.9418(5) 2.9178(5) 170.52(11) 2_765
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
O2 S1 N1 C1 -61.06(4)
O1 S1 N1 C1 169.55(3)
C8 S1 N1 C1 53.95(4)
O2 S1 N1 C15 162.35(3)
O1 S1 N1 C15 32.96(4)
C8 S1 N1 C15 -82.65(3)
C15 N1 C1 C2 88.42(5)
S1 N1 C1 C2 -48.96(5)
C15 N1 C1 C9 -85.18(5)
S1 N1 C1 C9 137.44(3)
C9 C1 C2 O3 1.89(7)
N1 C1 C2 O3 -171.22(4)
C9 C1 C2 C3 -175.42(4)
N1 C1 C2 C3 11.47(6)
O3 C2 C3 C4 13.06(6)
C1 C2 C3 C4 -169.41(4)
O3 C2 C3 C8 -163.55(4)
C1 C2 C3 C8 13.97(6)
C8 C3 C4 C5 -0.67(6)
C2 C3 C4 C5 -177.43(4)
C3 C4 C5 C6 -0.05(6)
C4 C5 C6 C7 0.24(6)
C5 C6 C7 C8 0.31(6)
C6 C7 C8 C3 -1.07(7)
C6 C7 C8 S1 176.96(3)
C4 C3 C8 C7 1.24(7)
C2 C3 C8 C7 177.87(4)
C4 C3 C8 S1 -176.85(3)
C2 C3 C8 S1 -0.22(6)
O2 S1 C8 C7 -94.91(4)
O1 S1 C8 C7 35.57(5)
N1 S1 C8 C7 150.70(4)
O2 S1 C8 C3 83.20(4)
O1 S1 C8 C3 -146.32(4)
N1 S1 C8 C3 -31.19(4)
C10 N2 C9 O4 2.55(7)
C10 N2 C9 C1 -175.94(4)
C2 C1 C9 O4 -175.57(4)
N1 C1 C9 O4 -2.15(7)
C2 C1 C9 N2 2.84(6)
N1 C1 C9 N2 176.26(4)
C14 N3 C10 N2 178.82(4)
C14 N3 C10 C11 -1.65(6)
C9 N2 C10 N3 -14.70(7)
C9 N2 C10 C11 165.78(4)
N3 C10 C11 C12 2.28(6)
N2 C10 C11 C12 -178.19(4)
C10 C11 C12 C13 -0.96(6)
C11 C12 C13 C14 -1.03(7)
C10 N3 C14 C13 -0.38(6)
C12 C13 C14 N3 1.71(7)
O2' S1' N1' C1' -57.83(4)
O1' S1' N1' C1' 172.37(3)
C8' S1' N1' C1' 57.32(3)
O2' S1' N1' C15' 166.65(3)
O1' S1' N1' C15' 36.84(3)
C8' S1' N1' C15' -78.21(3)
C15' N1' C1' C2' 89.22(5)
S1' N1' C1' C2' -46.48(5)
C15' N1' C1' C9' -90.00(4)
S1' N1' C1' C9' 134.30(3)
C9' C1' C2' O3' 1.69(7)
N1' C1' C2' O3' -177.44(4)
C9' C1' C2' C3' -177.50(4)
N1' C1' C2' C3' 3.36(6)
O3' C2' C3' C4' 21.12(6)
C1' C2' C3' C4' -159.63(4)
O3' C2' C3' C8' -157.43(4)
C1' C2' C3' C8' 21.82(6)
C8' C3' C4' C5' -0.62(7)
C2' C3' C4' C5' -179.23(4)
C3' C4' C5' C6' 0.84(7)
C4' C5' C6' C7' -0.61(7)
C5' C6' C7' C8' 0.17(7)
C6' C7' C8' C3' 0.03(7)
C6' C7' C8' S1' -179.35(3)
C4' C3' C8' C7' 0.19(7)
C2' C3' C8' C7' 178.77(4)
C4' C3' C8' S1' 179.59(3)
C2' C3' C8' S1' -1.83(6)
O2' S1' C8' C7' -100.68(4)
O1' S1' C8' C7' 30.32(4)
N1' S1' C8' C7' 144.79(4)
O2' S1' C8' C3' 79.91(4)
O1' S1' C8' C3' -149.09(4)
N1' S1' C8' C3' -34.63(4)
C10' N2' C9' O4' -9.80(7)
C10' N2' C9' C1' 170.14(4)
C2' C1' C9' O4' -178.95(5)
N1' C1' C9' O4' 0.24(7)
C2' C1' C9' N2' 1.12(6)
N1' C1' C9' N2' -179.70(3)
C14' N3' C10' N2' -177.86(3)
C14' N3' C10' C11' 0.41(6)
C9' N2' C10' N3' 6.49(6)
C9' N2' C10' C11' -171.74(4)
N3' C10' C11' C12' -1.01(5)
N2' C10' C11' C12' 177.25(3)
C10' C11' C12' C13' 1.53(5)
C11' C12' C13' C14' -1.44(6)
C10' N3' C14' C13' -0.32(6)
C12' C13' C14' N3' 0.81(6)
