#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/60/4316088.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_4316088
loop_
_publ_author_name
'Géza Szigethy'
'Kenneth N. Raymond'
_publ_section_title
;
 Influence of Linker Geometry on Uranyl Complexation by Rigidly Linked
 Bis(3-hydroxy-N-methyl-pyridin-2-one)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6755
_journal_page_last               6765
_journal_paper_doi               10.1021/ic1007878
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C27 H22 N4 O6, C2 H6 O S'
_chemical_formula_sum            'C29 H28 N4 O7 S'
_chemical_formula_weight         576.61
_chemical_melting_point          ?
_chemical_name_common            9H-fluorene-1,8-bis-Me-3,2-HOPO
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9305(9)
_cell_length_b                   20.7752(16)
_cell_length_c                   12.9772(10)
_cell_measurement_reflns_used    6515
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.602
_cell_measurement_theta_min      2.464
_cell_volume                     2681.7(4)
_computing_cell_refinement       'Saint v.7.23'
_computing_data_collection       'Bruker APEX2 v.2.0.2'
_computing_data_reduction        'Saint v.7.23'
_computing_molecular_graphics    'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_publication_material  'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 3.623
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'chanel-cut Si-<111> crystal'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39273
_diffrn_reflns_theta_full        33.67
_diffrn_reflns_theta_max         33.67
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                6329
_reflns_number_total             8182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007878_si_002_8.cif
_cod_data_source_block           fluhoph
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316088
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43413(18) -0.10599(8) 1.04238(13) 0.0450(3) Uani 1 1 d . . .
C2 C 0.45470(15) -0.14319(7) 0.87071(14) 0.0399(3) Uani 1 1 d . . .
H2 H 0.4916(19) -0.1765(9) 0.9106(16) 0.053(5) Uiso 1 1 d . . .
C3 C 0.43749(16) -0.13585(6) 0.76348(14) 0.0391(3) Uani 1 1 d . . .
H3 H 0.4717(17) -0.1684(9) 0.7248(15) 0.048(5) Uiso 1 1 d . . .
C4 C 0.37990(14) -0.07796(6) 0.70240(12) 0.0344(3) Uani 1 1 d . . .
C5 C 0.34378(14) -0.03081(6) 0.75830(11) 0.0341(3) Uani 1 1 d . . .
C6 C 0.35869(13) -0.03938(6) 0.87383(11) 0.0346(3) Uani 1 1 d . . .
C7 C 0.36373(14) -0.07555(6) 0.58249(12) 0.0363(3) Uani 1 1 d . . .
C8 C 0.32034(14) 0.00048(6) 0.42273(11) 0.0354(3) Uani 1 1 d . . .
C9 C 0.30860(17) -0.04392(7) 0.33791(13) 0.0432(3) Uani 1 1 d . . .
H9 H 0.3172(19) -0.0871(10) 0.3548(17) 0.056(5) Uiso 1 1 d . . .
C10 C 0.28460(18) -0.02278(8) 0.23034(14) 0.0474(4) Uani 1 1 d . . .
H10 H 0.2790(19) -0.0545(10) 0.1765(17) 0.056(5) Uiso 1 1 d . . .
C11 C 0.26959(17) 0.04169(8) 0.20103(13) 0.0439(3) Uani 1 1 d . . .
H11 H 0.2565(19) 0.0543(9) 0.1289(18) 0.056(5) Uiso 1 1 d . . .
C12 C 0.28052(14) 0.08603(7) 0.28503(11) 0.0369(3) Uani 1 1 d . . .
C13 C 0.30790(13) 0.06576(6) 0.39512(11) 0.0336(3) Uani 1 1 d . . .
C14 C 0.32007(15) 0.12304(6) 0.47024(11) 0.0331(3) Uani 1 1 d . . .
H14B H 0.4138(18) 0.1257(7) 0.5291(15) 0.038(4) Uiso 1 1 d . . .
H14A H 0.2594(18) 0.1209(7) 0.5096(16) 0.044(5) Uiso 1 1 d . . .
C15 C 0.28092(14) 0.24383(6) 0.40688(11) 0.0351(3) Uani 1 1 d . . .
C16 C 0.24415(17) 0.28638(7) 0.31495(12) 0.0420(3) Uani 1 1 d . . .
H16 H 0.243(2) 0.3330(11) 0.3255(17) 0.063(6) Uiso 1 1 d . . .
C17 C 0.22068(18) 0.26324(8) 0.20784(13) 0.0461(3) Uani 1 1 d . . .
H17 H 0.1927(19) 0.2916(9) 0.1448(17) 0.056(5) Uiso 1 1 d . . .
C18 C 0.23304(17) 0.19847(8) 0.18965(12) 0.0430(3) Uani 1 1 d . . .
H18 H 0.2253(18) 0.1817(9) 0.1164(17) 0.055(5) Uiso 1 1 d . . .
C19 C 0.26564(14) 0.15603(7) 0.28018(11) 0.0363(3) Uani 1 1 d . . .
C20 C 0.28819(13) 0.17847(6) 0.38769(11) 0.0334(3) Uani 1 1 d . . .
C21 C 0.37064(14) 0.31957(6) 0.56848(11) 0.0345(3) Uani 1 1 d . . .
C22 C 0.40605(15) 0.29316(7) 0.87554(11) 0.0380(3) Uani 1 1 d . . .
C23 C 0.37703(14) 0.28105(6) 0.75719(11) 0.0358(3) Uani 1 1 d . . .
C24 C 0.39806(13) 0.32729(6) 0.69074(11) 0.0330(3) Uani 1 1 d . . .
C25 C 0.44900(15) 0.38830(7) 0.74078(13) 0.0379(3) Uani 1 1 d . . .
H25 H 0.4730(17) 0.4210(9) 0.6998(15) 0.048(5) Uiso 1 1 d . . .
C26 C 0.47407(15) 0.39978(7) 0.84926(13) 0.0411(3) Uani 1 1 d . . .
H26 H 0.503(2) 0.4417(9) 0.8814(17) 0.059(5) Uiso 1 1 d . . .
C27 C 0.4825(2) 0.36629(9) 1.03484(15) 0.0568(5) Uani 1 1 d . . .
C28 C 0.0873(2) 0.20485(8) 0.87328(17) 0.0504(4) Uani 1 1 d . . .
C29 C 0.0493(2) 0.07667(9) 0.85975(19) 0.0548(4) Uani 1 1 d . . .
S1 S 0.18334(4) 0.132704(16) 0.89411(3) 0.03522(10) Uani 1 1 d . . .
N1 N 0.41539(12) -0.09619(5) 0.92535(10) 0.0358(2) Uani 1 1 d . . .
N2 N 0.34036(13) -0.01626(6) 0.53342(10) 0.0378(3) Uani 1 1 d . . .
H1N2 H 0.3351(17) 0.0138(9) 0.5760(16) 0.048(5) Uiso 1 1 d . . .
N3 N 0.30984(13) 0.26394(5) 0.51833(10) 0.0374(3) Uani 1 1 d . . .
H1N3 H 0.3015(19) 0.2359(9) 0.5639(17) 0.054(5) Uiso 1 1 d . . .
N4 N 0.45298(13) 0.35318(6) 0.91582(10) 0.0396(3) Uani 1 1 d . . .
O1 O 0.32138(11) 0.00255(5) 0.92275(9) 0.0423(2) Uani 1 1 d . . .
O2 O 0.28890(12) 0.02556(5) 0.70862(9) 0.0423(2) Uani 1 1 d . . .
H1O2 H 0.275(4) 0.0512(17) 0.754(3) 0.151(13) Uiso 1 1 d . . .
O3 O 0.37206(13) -0.12484(5) 0.53375(10) 0.0490(3) Uani 1 1 d . . .
O4 O 0.38858(13) 0.25117(5) 0.93584(9) 0.0489(3) Uani 1 1 d . . .
O5 O 0.32942(13) 0.22211(5) 0.71782(9) 0.0479(3) Uani 1 1 d . . .
H1O5 H 0.313(2) 0.1998(11) 0.769(2) 0.077(7) Uiso 1 1 d . . .
O6 O 0.40076(13) 0.36229(5) 0.51810(10) 0.0466(3) Uani 1 1 d . . .
O7 O 0.22393(11) 0.13041(4) 0.79533(9) 0.0380(2) Uani 1 1 d . . .
H28C H 0.025(2) 0.2077(9) 0.798(2) 0.064(6) Uiso 1 1 d . . .
H29C H 0.009(2) 0.0832(10) 0.9135(18) 0.064(6) Uiso 1 1 d . . .
H28B H 0.0457(19) 0.2033(9) 0.9215(18) 0.056(5) Uiso 1 1 d . . .
H29B H -0.019(2) 0.0839(10) 0.781(2) 0.069(6) Uiso 1 1 d . . .
H27C H 0.516(2) 0.4105(9) 1.052(2) 0.094(8) Uiso 1 1 d D . .
H27B H 0.553(2) 0.3349(9) 1.083(2) 0.083(7) Uiso 1 1 d D . .
H1C H 0.458(3) -0.1556(10) 1.062(3) 0.127(11) Uiso 1 1 d D . .
H29A H 0.085(2) 0.0346(10) 0.8640(18) 0.063(6) Uiso 1 1 d . . .
H1B H 0.500(2) -0.0807(11) 1.093(3) 0.113(10) Uiso 1 1 d D . .
H27A H 0.400(2) 0.3601(9) 1.047(2) 0.079(8) Uiso 1 1 d D . .
H28A H 0.149(2) 0.2416(11) 0.890(2) 0.080(7) Uiso 1 1 d . . .
H1A H 0.344(2) -0.1025(11) 1.049(2) 0.088(8) 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 -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1206 0.1480 '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 C1 H1C 107.4(17) . . ?
N1 C1 H1B 113.6(18) . . ?
H1C C1 H1B 110(2) . . ?
N1 C1 H1A 110.6(14) . . ?
H1C C1 H1A 101.3(16) . . ?
H1B C1 H1A 113(2) . . ?
C3 C2 N1 121.16(13) . . ?
C3 C2 H2 123.3(13) . . ?
N1 C2 H2 115.5(13) . . ?
C2 C3 C4 120.82(14) . . ?
C2 C3 H3 121.6(10) . . ?
C4 C3 H3 117.3(10) . . ?
C5 C4 C3 117.61(13) . . ?
C5 C4 C7 126.31(12) . . ?
C3 C4 C7 116.07(12) . . ?
O2 C5 C4 122.36(12) . . ?
O2 C5 C6 115.90(12) . . ?
C4 C5 C6 121.72(12) . . ?
O1 C6 N1 122.16(13) . . ?
O1 C6 C5 121.49(12) . . ?
N1 C6 C5 116.35(12) . . ?
O3 C7 N2 123.64(14) . . ?
O3 C7 C4 120.50(13) . . ?
N2 C7 C4 115.86(11) . . ?
C13 C8 C9 118.10(13) . . ?
C13 C8 N2 117.43(12) . . ?
C9 C8 N2 124.44(13) . . ?
C10 C9 C8 120.15(14) . . ?
C10 C9 H9 120.6(12) . . ?
C8 C9 H9 119.2(12) . . ?
C9 C10 C11 122.48(14) . . ?
C9 C10 H10 117.0(12) . . ?
C11 C10 H10 120.5(12) . . ?
C10 C11 C12 117.57(14) . . ?
C10 C11 H11 120.3(12) . . ?
C12 C11 H11 122.1(12) . . ?
C11 C12 C13 120.85(13) . . ?
C11 C12 C19 130.68(13) . . ?
C13 C12 C19 108.46(11) . . ?
C8 C13 C12 120.81(12) . . ?
C8 C13 C14 128.89(12) . . ?
C12 C13 C14 110.30(11) . . ?
C13 C14 C20 102.14(11) . . ?
C13 C14 H14B 109.1(9) . . ?
C20 C14 H14B 111.3(9) . . ?
C13 C14 H14A 113.5(10) . . ?
C20 C14 H14A 113.1(10) . . ?
H14B C14 H14A 107.6(15) . . ?
C20 C15 C16 118.76(12) . . ?
C20 C15 N3 117.94(11) . . ?
C16 C15 N3 123.30(12) . . ?
C17 C16 C15 120.09(14) . . ?
C17 C16 H16 118.4(12) . . ?
C15 C16 H16 121.3(12) . . ?
C18 C17 C16 121.11(14) . . ?
C18 C17 H17 118.5(12) . . ?
C16 C17 H17 120.4(12) . . ?
C17 C18 C19 118.77(13) . . ?
C17 C18 H18 122.4(11) . . ?
C19 C18 H18 118.7(11) . . ?
C18 C19 C20 120.71(13) . . ?
C18 C19 C12 130.65(12) . . ?
C20 C19 C12 108.64(11) . . ?
C15 C20 C19 120.49(12) . . ?
C15 C20 C14 129.14(12) . . ?
C19 C20 C14 110.37(11) . . ?
O6 C21 N3 123.17(13) . . ?
O6 C21 C24 120.54(13) . . ?
N3 C21 C24 116.27(11) . . ?
O4 C22 N4 122.18(13) . . ?
O4 C22 C23 121.45(13) . . ?
N4 C22 C23 116.37(12) . . ?
O5 C23 C24 122.51(12) . . ?
O5 C23 C22 116.02(12) . . ?
C24 C23 C22 121.47(12) . . ?
C23 C24 C25 118.09(13) . . ?
C23 C24 C21 125.40(12) . . ?
C25 C24 C21 116.50(12) . . ?
C26 C25 C24 120.49(14) . . ?
C26 C25 H25 118.1(11) . . ?
C24 C25 H25 121.2(11) . . ?
C25 C26 N4 121.26(13) . . ?
C25 C26 H26 120.3(12) . . ?
N4 C26 H26 118.4(12) . . ?
N4 C27 H27C 107.9(16) . . ?
N4 C27 H27B 108.1(14) . . ?
H27C C27 H27B 110.6(18) . . ?
N4 C27 H27A 109.1(15) . . ?
H27C C27 H27A 111.5(16) . . ?
H27B C27 H27A 109.5(15) . . ?
S1 C28 H28C 109.9(13) . . ?
S1 C28 H28B 107.1(12) . . ?
H28C C28 H28B 111.5(18) . . ?
S1 C28 H28A 107.9(14) . . ?
H28C C28 H28A 108.3(19) . . ?
H28B C28 H28A 112.0(18) . . ?
S1 C29 H29C 107.4(12) . . ?
S1 C29 H29B 110.2(13) . . ?
H29C C29 H29B 110.2(18) . . ?
S1 C29 H29A 108.4(13) . . ?
H29C C29 H29A 112.4(18) . . ?
H29B C29 H29A 108.2(18) . . ?
O7 S1 C29 105.43(8) . . ?
O7 S1 C28 104.92(8) . . ?
C29 S1 C28 98.05(10) . . ?
C6 N1 C2 122.29(12) . . ?
C6 N1 C1 117.85(12) . . ?
C2 N1 C1 119.86(12) . . ?
C7 N2 C8 128.46(12) . . ?
C7 N2 H1N2 114.2(13) . . ?
C8 N2 H1N2 117.3(13) . . ?
C21 N3 C15 126.96(12) . . ?
C21 N3 H1N3 114.6(13) . . ?
C15 N3 H1N3 117.5(13) . . ?
C22 N4 C26 122.31(12) . . ?
C22 N4 C27 117.13(13) . . ?
C26 N4 C27 120.56(13) . . ?
C5 O2 H1O2 112(3) . . ?
C23 O5 H1O5 111.0(16) . . ?
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
C1 N1 1.4602(19) . ?
C1 H1C 1.07(2) . ?
C1 H1B 0.92(2) . ?
C1 H1A 1.03(2) . ?
C2 C3 1.334(2) . ?
C2 N1 1.376(2) . ?
C2 H2 0.858(19) . ?
C3 C4 1.4342(18) . ?
C3 H3 1.003(18) . ?
C4 C5 1.3708(19) . ?
C4 C7 1.492(2) . ?
C5 O2 1.3514(16) . ?
C5 C6 1.4504(19) . ?
C6 O1 1.2420(17) . ?
C6 N1 1.3714(17) . ?
C7 O3 1.2266(16) . ?
C7 N2 1.3614(17) . ?
C8 C13 1.3950(18) . ?
C8 C9 1.4006(19) . ?
C8 N2 1.4041(18) . ?
C9 C10 1.381(2) . ?
C9 H9 0.92(2) . ?
C10 C11 1.383(2) . ?
C10 H10 0.94(2) . ?
C11 C12 1.3940(19) . ?
C11 H11 0.92(2) . ?
C12 C13 1.3978(19) . ?
C12 C19 1.462(2) . ?
C13 C14 1.5088(18) . ?
C14 C20 1.5119(18) . ?
C14 H14B 0.994(18) . ?
C14 H14A 0.992(19) . ?
C15 C20 1.3888(18) . ?
C15 C16 1.4029(19) . ?
C15 N3 1.4097(17) . ?
C16 C17 1.390(2) . ?
C16 H16 0.98(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.95(2) . ?
C18 C19 1.392(2) . ?
C18 H18 0.98(2) . ?
C19 C20 1.3926(18) . ?
C21 O6 1.2255(16) . ?
C21 N3 1.3573(17) . ?
C21 C24 1.4961(19) . ?
C22 O4 1.2384(17) . ?
C22 N4 1.3670(18) . ?
C22 C23 1.4556(19) . ?
C23 O5 1.3457(16) . ?
C23 C24 1.3723(18) . ?
C24 C25 1.4278(19) . ?
C25 C26 1.339(2) . ?
C25 H25 0.964(18) . ?
C26 N4 1.379(2) . ?
C26 H26 0.96(2) . ?
C27 N4 1.467(2) . ?
C27 H27C 0.979(19) . ?
C27 H27B 1.00(2) . ?
C27 H27A 0.99(2) . ?
C28 S1 1.7851(16) . ?
C28 H28C 0.94(2) . ?
C28 H28B 0.91(2) . ?
C28 H28A 0.98(2) . ?
C29 S1 1.7772(18) . ?
C29 H29C 0.98(2) . ?
C29 H29B 1.00(2) . ?
C29 H29A 0.95(2) . ?
S1 O7 1.5211(11) . ?
N2 H1N2 0.852(19) . ?
N3 H1N3 0.86(2) . ?
O2 H1O2 0.85(4) . ?
O5 H1O5 0.89(3) . ?
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
N1 C2 C3 C4 1.3(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C4 C7 -179.16(14) . . . . ?
C3 C4 C5 O2 179.91(13) . . . . ?
C7 C4 C5 O2 -0.9(2) . . . . ?
C3 C4 C5 C6 -2.0(2) . . . . ?
C7 C4 C5 C6 177.23(12) . . . . ?
O2 C5 C6 O1 0.85(19) . . . . ?
C4 C5 C6 O1 -177.39(13) . . . . ?
O2 C5 C6 N1 -179.44(12) . . . . ?
C4 C5 C6 N1 2.32(19) . . . . ?
C5 C4 C7 O3 -164.20(14) . . . . ?
C3 C4 C7 O3 15.0(2) . . . . ?
C5 C4 C7 N2 16.1(2) . . . . ?
C3 C4 C7 N2 -164.74(13) . . . . ?
C13 C8 C9 C10 -0.4(2) . . . . ?
N2 C8 C9 C10 177.87(15) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C19 -177.78(15) . . . . ?
C9 C8 C13 C12 1.9(2) . . . . ?
N2 C8 C13 C12 -176.50(13) . . . . ?
C9 C8 C13 C14 -178.09(14) . . . . ?
N2 C8 C13 C14 3.5(2) . . . . ?
C11 C12 C13 C8 -2.2(2) . . . . ?
C19 C12 C13 C8 176.81(13) . . . . ?
C11 C12 C13 C14 177.71(14) . . . . ?
C19 C12 C13 C14 -3.22(15) . . . . ?
C8 C13 C14 C20 -176.88(14) . . . . ?
C12 C13 C14 C20 3.16(15) . . . . ?
C20 C15 C16 C17 -2.4(2) . . . . ?
N3 C15 C16 C17 178.22(15) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C17 C18 C19 C12 177.63(15) . . . . ?
C11 C12 C19 C18 1.8(3) . . . . ?
C13 C12 C19 C18 -177.15(16) . . . . ?
C11 C12 C19 C20 -179.16(16) . . . . ?
C13 C12 C19 C20 1.90(16) . . . . ?
C16 C15 C20 C19 3.0(2) . . . . ?
N3 C15 C20 C19 -177.58(13) . . . . ?
C16 C15 C20 C14 -177.58(14) . . . . ?
N3 C15 C20 C14 1.8(2) . . . . ?
C18 C19 C20 C15 -1.2(2) . . . . ?
C12 C19 C20 C15 179.65(12) . . . . ?
C18 C19 C20 C14 179.33(13) . . . . ?
C12 C19 C20 C14 0.17(16) . . . . ?
C13 C14 C20 C15 178.61(14) . . . . ?
C13 C14 C20 C19 -1.96(15) . . . . ?
O4 C22 C23 O5 0.5(2) . . . . ?
N4 C22 C23 O5 -179.27(13) . . . . ?
O4 C22 C23 C24 -179.12(14) . . . . ?
N4 C22 C23 C24 1.1(2) . . . . ?
O5 C23 C24 C25 -179.95(13) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
O5 C23 C24 C21 0.7(2) . . . . ?
C22 C23 C24 C21 -179.62(13) . . . . ?
O6 C21 C24 C23 -175.32(14) . . . . ?
N3 C21 C24 C23 5.7(2) . . . . ?
O6 C21 C24 C25 5.3(2) . . . . ?
N3 C21 C24 C25 -173.67(12) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C21 C24 C25 C26 178.80(13) . . . . ?
C24 C25 C26 N4 0.7(2) . . . . ?
O1 C6 N1 C2 178.86(13) . . . . ?
C5 C6 N1 C2 -0.85(19) . . . . ?
O1 C6 N1 C1 -1.3(2) . . . . ?
C5 C6 N1 C1 178.95(12) . . . . ?
C3 C2 N1 C6 -0.9(2) . . . . ?
C3 C2 N1 C1 179.27(14) . . . . ?
O3 C7 N2 C8 0.8(2) . . . . ?
C4 C7 N2 C8 -179.51(13) . . . . ?
C13 C8 N2 C7 -175.41(14) . . . . ?
C9 C8 N2 C7 6.3(2) . . . . ?
O6 C21 N3 C15 5.1(2) . . . . ?
C24 C21 N3 C15 -175.94(13) . . . . ?
C20 C15 N3 C21 145.79(14) . . . . ?
C16 C15 N3 C21 -34.9(2) . . . . ?
O4 C22 N4 C26 179.20(14) . . . . ?
C23 C22 N4 C26 -1.0(2) . . . . ?
O4 C22 N4 C27 0.0(2) . . . . ?
C23 C22 N4 C27 179.86(14) . . . . ?
C25 C26 N4 C22 0.1(2) . . . . ?
C25 C26 N4 C27 179.27(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660998
