#------------------------------------------------------------------------------
#$Date: 2022-04-20 02:17:27 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710074.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_7710074
loop_
_publ_author_name
'Sahoo, Sipra Sucharita'
'Sahoo, Sameeta'
'Panda, Pradeepta K.'
_publ_section_title
;
 Monothia [22]pentaphyrin(2.0.1.1.0): a core-modified isomer of sapphyrin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00698G
_journal_year                    2022
_chemical_formula_moiety         'C38 H28 N4 S'
_chemical_formula_sum            'C38 H28 N4 S'
_chemical_formula_weight         572.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4940(3)
_cell_length_b                   22.0708(8)
_cell_length_c                   20.4806(8)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      25.9990
_cell_measurement_theta_min      2.6300
_cell_volume                     5645.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_diffrn_ambient_temperature      109(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24633
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.874
_exptl_absorpt_coefficient_mu    0.151
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²+0.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3144
_reflns_number_total             5472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00698g3.cif
_cod_data_source_block           sapphycene
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7710074
_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.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_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
C1 C 0.8008(2) 0.55756(16) 0.59239(18) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.8706(2) 0.54219(17) 0.53894(18) 0.0312(9) Uani 1 1 d . . . . .
H2 H 0.8879 0.5034 0.5249 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9051(2) 0.59427(16) 0.51407(18) 0.0321(9) Uani 1 1 d . . . . .
H3 H 0.9504 0.5988 0.4792 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8581(2) 0.64246(17) 0.55196(18) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.8741(2) 0.70457(17) 0.53731(19) 0.0322(9) Uani 1 1 d . . . . .
C6 C 0.9354(2) 0.72539(18) 0.4853(2) 0.0398(10) Uani 1 1 d . . . . .
H6 H 0.9709 0.7012 0.4556 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9337(2) 0.78682(18) 0.4858(2) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.9673 0.8121 0.4563 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8723(2) 0.80547(17) 0.5387(2) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.8557(2) 0.86736(18) 0.5529(2) 0.0403(10) Uani 1 1 d . . . . .
H9 H 0.8906 0.8931 0.5246 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8001(2) 0.89770(18) 0.5989(2) 0.0386(10) Uani 1 1 d . . . . .
H10 H 0.8083 0.9395 0.5956 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7335(2) 0.88148(16) 0.6499(2) 0.0340(10) Uani 1 1 d . . . . .
C12 C 0.6860(2) 0.92688(18) 0.6900(2) 0.0377(10) Uani 1 1 d . . . . .
H12 H 0.6963 0.9685 0.6872 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6238(2) 0.89771(17) 0.7322(2) 0.0357(10) Uani 1 1 d . . . . .
H13 H 0.5831 0.9153 0.7645 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6320(2) 0.83449(17) 0.71826(19) 0.0331(9) Uani 1 1 d . . . . .
C15 C 0.5718(2) 0.79080(17) 0.75015(19) 0.0340(9) Uani 1 1 d . . . . .
C16 C 0.4932(2) 0.80057(17) 0.79728(19) 0.0376(10) Uani 1 1 d . . . . .
H16 H 0.4758 0.8378 0.8154 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4475(2) 0.74708(16) 0.81159(19) 0.0355(9) Uani 1 1 d . . . . .
H17 H 0.3923 0.7414 0.8405 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4980(2) 0.70062(17) 0.77487(19) 0.0317(9) Uani 1 1 d . . . . .
C19 C 0.4790(2) 0.63888(17) 0.77739(18) 0.0314(9) Uani 1 1 d . . . . .
C20 C 0.5388(2) 0.59418(17) 0.74553(19) 0.0309(9) Uani 1 1 d . . . . .
C21 C 0.5333(2) 0.53126(17) 0.75313(18) 0.0322(9) Uani 1 1 d . . . . .
H21 H 0.4878 0.5124 0.7820 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6016(2) 0.49989(17) 0.71374(18) 0.0320(9) Uani 1 1 d . . . . .
H22 H 0.6068 0.4579 0.7142 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6622(2) 0.53611(16) 0.67329(19) 0.0306(9) Uani 1 1 d . . . . .
C24 C 0.7390(2) 0.51757(16) 0.62768(18) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.3822(2) 0.61931(16) 0.81465(18) 0.0283(9) Uani 1 1 d . . . . .
C26 C 0.2803(2) 0.63487(17) 0.78967(19) 0.0362(9) Uani 1 1 d . . . . .
H26 H 0.2735 0.6562 0.7506 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1898(2) 0.61858(16) 0.8229(2) 0.0367(10) Uani 1 1 d . . . . .
H27 H 0.1230 0.6299 0.8058 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1955(2) 0.58621(17) 0.8803(2) 0.0349(9) Uani 1 1 d . . . . .
C29 C 0.2969(2) 0.57073(18) 0.9045(2) 0.0405(10) Uani 1 1 d . . . . .
H29 H 0.3033 0.5490 0.9433 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3883(2) 0.58689(18) 0.87210(19) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.4550 0.5757 0.8894 0.043 Uiso 1 1 calc R U . . .
C31 C 0.0952(2) 0.57023(18) 0.9163(2) 0.0456(11) Uani 1 1 d . . . . .
H31A H 0.0906 0.5952 0.9545 0.068 Uiso 1 1 calc R U . . .
H31B H 0.0979 0.5284 0.9290 0.068 Uiso 1 1 calc R U . . .
H31C H 0.0336 0.5770 0.8882 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7511(2) 0.45103(16) 0.61566(17) 0.0284(8) Uani 1 1 d . . . . .
C33 C 0.6657(2) 0.41533(17) 0.59336(18) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.5989 0.4330 0.5861 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6786(2) 0.35428(17) 0.58191(18) 0.0335(9) Uani 1 1 d . . . . .
H34 H 0.6208 0.3318 0.5656 0.040 Uiso 1 1 calc R U . . .
C35 C 0.7759(2) 0.32576(17) 0.59419(18) 0.0328(9) Uani 1 1 d . . . . .
C36 C 0.8610(2) 0.36154(17) 0.61696(19) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.9271 0.3434 0.6256 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8502(2) 0.42293(16) 0.62698(17) 0.0299(9) Uani 1 1 d . . . . .
H37 H 0.9089 0.4457 0.6413 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7912(3) 0.25885(17) 0.5844(2) 0.0457(11) Uani 1 1 d . . . . .
H38A H 0.7242 0.2408 0.5711 0.069 Uiso 1 1 calc R U . . .
H38B H 0.8162 0.2408 0.6247 0.069 Uiso 1 1 calc R U . . .
H38C H 0.8429 0.2522 0.5514 0.069 Uiso 1 1 calc R U . . .
N1 N 0.5728(2) 0.73020(15) 0.73739(17) 0.0357(8) Uani 1 1 d . U . . .
N2 N 0.70050(18) 0.82484(13) 0.66804(15) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.8356(2) 0.75437(14) 0.56893(17) 0.0309(8) Uani 1 1 d . U . . .
N4 N 0.79614(19) 0.61992(13) 0.59851(15) 0.0311(8) Uani 1 1 d . . . . .
S1 S 0.63219(6) 0.61197(4) 0.68690(5) 0.0304(3) Uani 1 1 d . . . . .
H1' H 0.615(3) 0.7138(17) 0.7170(19) 0.042(9) Uiso 1 1 d . U . . .
H3' H 0.798(3) 0.7579(18) 0.604(2) 0.053(9) Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
N4 C1 C24 124.0(3) . . ?
N4 C1 C2 109.1(3) . . ?
C24 C1 C2 126.5(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N4 C4 C5 126.6(3) . . ?
N4 C4 C3 111.0(3) . . ?
C5 C4 C3 122.3(3) . . ?
N3 C5 C6 107.6(3) . . ?
N3 C5 C4 128.5(3) . . ?
C6 C5 C4 124.0(4) . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
N3 C8 C7 107.7(3) . . ?
N3 C8 C9 130.5(4) . . ?
C7 C8 C9 121.9(4) . . ?
C10 C9 C8 134.3(4) . . ?
C10 C9 H9 112.8 . . ?
C8 C9 H9 112.8 . . ?
C9 C10 C11 135.7(4) . . ?
C9 C10 H10 112.2 . . ?
C11 C10 H10 112.2 . . ?
N2 C11 C10 128.6(4) . . ?
N2 C11 C12 110.5(3) . . ?
C10 C11 C12 120.8(4) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N2 C14 C15 126.7(3) . . ?
N2 C14 C13 110.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
N1 C15 C14 125.5(3) . . ?
N1 C15 C16 106.9(3) . . ?
C14 C15 C16 127.4(3) . . ?
C17 C16 C15 108.8(3) . . ?
C17 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
C16 C17 C18 108.6(3) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C19 C18 N1 127.0(3) . . ?
C19 C18 C17 127.4(3) . . ?
N1 C18 C17 105.5(3) . . ?
C18 C19 C20 125.3(3) . . ?
C18 C19 C25 116.2(3) . . ?
C20 C19 C25 118.4(3) . . ?
C21 C20 C19 128.0(3) . . ?
C21 C20 S1 109.7(3) . . ?
C19 C20 S1 122.4(3) . . ?
C22 C21 C20 113.6(3) . . ?
C22 C21 H21 123.2 . . ?
C20 C21 H21 123.2 . . ?
C21 C22 C23 114.6(3) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C22 C23 C24 128.0(3) . . ?
C22 C23 S1 109.5(3) . . ?
C24 C23 S1 122.4(3) . . ?
C1 C24 C23 123.7(3) . . ?
C1 C24 C32 118.5(3) . . ?
C23 C24 C32 117.7(3) . . ?
C30 C25 C26 117.9(3) . . ?
C30 C25 C19 123.6(3) . . ?
C26 C25 C19 118.5(3) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 117.2(3) . . ?
C27 C28 C31 120.9(3) . . ?
C29 C28 C31 121.8(4) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C25 C30 C29 121.1(3) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C24 121.9(3) . . ?
C37 C32 C24 120.1(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 117.4(3) . . ?
C34 C35 C38 122.4(3) . . ?
C36 C35 C38 120.2(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 N1 C18 110.2(3) . . ?
C15 N1 H1' 125(3) . . ?
C18 N1 H1' 124(3) . . ?
C11 N2 C14 105.0(3) . . ?
C5 N3 C8 108.7(3) . . ?
C5 N3 H3' 132(3) . . ?
C8 N3 H3' 120(3) . . ?
C4 N4 C1 106.2(3) . . ?
C23 S1 C20 92.58(17) . . ?
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 N4 1.383(4) . ?
C1 C24 1.389(5) . ?
C1 C2 1.458(4) . ?
C2 C3 1.333(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.450(5) . ?
C3 H3 0.9300 . ?
C4 N4 1.340(4) . ?
C4 C5 1.418(5) . ?
C5 N3 1.370(4) . ?
C5 C6 1.407(5) . ?
C6 C7 1.356(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.372(4) . ?
C8 C9 1.413(5) . ?
C9 C10 1.362(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.370(4) . ?
C11 C12 1.433(5) . ?
C12 C13 1.343(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.429(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.372(4) . ?
C14 C15 1.396(5) . ?
C15 N1 1.363(5) . ?
C15 C16 1.412(5) . ?
C16 C17 1.347(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 N1 1.388(4) . ?
C19 C20 1.409(5) . ?
C19 C25 1.510(4) . ?
C20 C21 1.399(5) . ?
C20 S1 1.742(3) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.417(5) . ?
C23 S1 1.740(4) . ?
C24 C32 1.497(5) . ?
C25 C30 1.377(5) . ?
C25 C26 1.402(4) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(5) . ?
C28 C31 1.512(4) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.393(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(4) . ?
C35 C38 1.503(5) . ?
C36 C37 1.377(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 H1' 0.77(4) . ?
N3 H3' 0.88(4) . ?
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
N3 H3' N2 0.88(4) 2.33(4) 3.095(4) 145(3) .
N1 H1' S1 0.77(4) 2.34(4) 2.910(3) 132(3) .
N3 H3' N2 0.88(4) 2.33(4) 3.095(4) 145(3) .
N1 H1' S1 0.77(4) 2.34(4) 2.910(3) 132(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
N4 C1 C2 C3 -0.5(4) . . . . ?
C24 C1 C2 C3 173.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 N4 -0.4(4) . . . . ?
C2 C3 C4 C5 -177.4(3) . . . . ?
N4 C4 C5 N3 4.0(6) . . . . ?
C3 C4 C5 N3 -179.5(3) . . . . ?
N4 C4 C5 C6 -176.1(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
N3 C5 C6 C7 0.1(4) . . . . ?
C4 C5 C6 C7 -179.8(3) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 N3 -1.1(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
N3 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
C9 C10 C11 N2 -2.3(7) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
N2 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 N2 0.9(4) . . . . ?
C12 C13 C14 C15 -175.6(3) . . . . ?
N2 C14 C15 N1 1.4(6) . . . . ?
C13 C14 C15 N1 177.3(3) . . . . ?
N2 C14 C15 C16 -173.1(3) . . . . ?
C13 C14 C15 C16 2.8(6) . . . . ?
N1 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 174.6(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C19 176.6(3) . . . . ?
C16 C17 C18 N1 -1.7(4) . . . . ?
N1 C18 C19 C20 5.2(6) . . . . ?
C17 C18 C19 C20 -172.7(3) . . . . ?
N1 C18 C19 C25 -171.3(3) . . . . ?
C17 C18 C19 C25 10.7(5) . . . . ?
C18 C19 C20 C21 170.4(3) . . . . ?
C25 C19 C20 C21 -13.1(5) . . . . ?
C18 C19 C20 S1 -11.2(5) . . . . ?
C25 C19 C20 S1 165.3(3) . . . . ?
C19 C20 C21 C22 178.9(3) . . . . ?
S1 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 180.0(3) . . . . ?
C21 C22 C23 S1 0.8(4) . . . . ?
N4 C1 C24 C23 1.2(5) . . . . ?
C2 C1 C24 C23 -171.4(3) . . . . ?
N4 C1 C24 C32 179.3(3) . . . . ?
C2 C1 C24 C32 6.6(5) . . . . ?
C22 C23 C24 C1 -175.6(3) . . . . ?
S1 C23 C24 C1 3.5(5) . . . . ?
C22 C23 C24 C32 6.4(5) . . . . ?
S1 C23 C24 C32 -174.6(2) . . . . ?
C18 C19 C25 C30 -113.1(4) . . . . ?
C20 C19 C25 C30 70.1(5) . . . . ?
C18 C19 C25 C26 66.9(5) . . . . ?
C20 C19 C25 C26 -110.0(4) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
C19 C25 C26 C27 -179.0(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C26 C27 C28 C31 178.6(3) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C31 C28 C29 C30 -178.3(4) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C19 C25 C30 C29 179.3(3) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C1 C24 C32 C33 -119.6(4) . . . . ?
C23 C24 C32 C33 58.6(5) . . . . ?
C1 C24 C32 C37 60.6(5) . . . . ?
C23 C24 C32 C37 -121.3(3) . . . . ?
C37 C32 C33 C34 -0.8(5) . . . . ?
C24 C32 C33 C34 179.3(3) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C33 C34 C35 C38 177.8(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C38 C35 C36 C37 -179.5(3) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C33 C32 C37 C36 -0.9(5) . . . . ?
C24 C32 C37 C36 178.9(3) . . . . ?
C14 C15 N1 C18 -175.8(3) . . . . ?
C16 C15 N1 C18 -0.3(4) . . . . ?
C19 C18 N1 C15 -177.1(3) . . . . ?
C17 C18 N1 C15 1.2(4) . . . . ?
C10 C11 N2 C14 -176.8(3) . . . . ?
C12 C11 N2 C14 0.8(4) . . . . ?
C15 C14 N2 C11 175.3(3) . . . . ?
C13 C14 N2 C11 -1.0(4) . . . . ?
C6 C5 N3 C8 -0.8(4) . . . . ?
C4 C5 N3 C8 179.1(3) . . . . ?
C7 C8 N3 C5 1.2(4) . . . . ?
C9 C8 N3 C5 -179.5(3) . . . . ?
C5 C4 N4 C1 176.9(3) . . . . ?
C3 C4 N4 C1 0.0(4) . . . . ?
C24 C1 N4 C4 -173.4(3) . . . . ?
C2 C1 N4 C4 0.3(3) . . . . ?
C22 C23 S1 C20 -0.5(3) . . . . ?
C24 C23 S1 C20 -179.7(3) . . . . ?
C21 C20 S1 C23 0.1(3) . . . . ?
C19 C20 S1 C23 -178.6(3) . . . . ?
