#------------------------------------------------------------------------------
#$Date: 2023-01-21 03:06:33 +0100 (Sat 21 de Jan de 2023) $
#$Revision: 280486 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246189.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_7246189
loop_
_publ_author_name
'Asano, Akiko'
'Minoura, Katsuhiko'
'Yamada, Takeshi'
'Doi, Mitsunobu'
_publ_section_title
;
 Experimental evidence for CH⋯π interaction-mediated stabilization
 of the square form in phenylglycine-incorporated ascidiacyclamide
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2458
_journal_page_last               2466
_journal_paper_doi               10.1039/D2RA07063D
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C38 H47 N8 O6 S2, C4 H9 N O7'
_chemical_formula_sum            'C42 H56 N9 O7 S2'
_chemical_formula_weight         863.08
_chemical_name_systematic
; 
 cyclo(Val-Oxz-D-Val-Thz-Phg-Oxz-D-Val-Thz).dimethylacetamide
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.754(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.269(6)
_cell_length_b                   12.967(4)
_cell_length_c                   11.641(4)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.31
_cell_volume                     2292.8(13)
_computing_cell_refinement       'SAINT-PLUS (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD (Bruker APEX)'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'conforcal (Bruker Montel)'
_diffrn_radiation_source         'rotating anode (M18XCE)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7239
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 7239
_diffrn_standards_interval_time  840
_diffrn_standards_number         101
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.352
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-Dimethylacetamide'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack (1983), 1787 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+6.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                3055
_reflns_number_total             3907
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d2ra07063d2.cif
_cod_data_source_block           valphg
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2292.9(13)
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               7246189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.3872(4) 0.3107(5) 0.5914(6) 0.0700(18) Uani 1 1 d . . .
H11 H 0.4092 0.2576 0.5751 0.084 Uiso 1 1 calc R . .
C11 C 0.3040(6) 0.3555(7) 0.4789(10) 0.081(3) Uani 1 1 d . . .
H11A H 0.2714 0.3832 0.5173 0.098 Uiso 1 1 calc R A 1
C12 C 0.321(6) 0.444(7) 0.408(9) 0.10(2) Uani 0.50 1 d P B 1
H12 H 0.3710 0.4229 0.4017 0.121 Uiso 0.50 1 calc PR B 1
C13 C 0.241(2) 0.460(2) 0.263(3) 0.154(12) Uani 0.50 1 d P B 1
H13A H 0.2170 0.3939 0.2194 0.231 Uiso 0.50 1 calc PR B 1
H13B H 0.2584 0.4981 0.2095 0.231 Uiso 0.50 1 calc PR B 1
H13C H 0.1973 0.4991 0.2664 0.231 Uiso 0.50 1 calc PR B 1
C14 C 0.346(2) 0.543(2) 0.489(4) 0.154(14) Uani 0.50 1 d P B 1
H14A H 0.3532 0.5968 0.4386 0.231 Uiso 0.50 1 calc PR B 1
H14B H 0.4004 0.5333 0.5783 0.231 Uiso 0.50 1 calc PR B 1
H14C H 0.2995 0.5621 0.5017 0.231 Uiso 0.50 1 calc PR B 1
C12' C 0.313(6) 0.435(7) 0.406(7) 0.09(2) Uani 0.50 1 d P B 2
C13' C 0.2794(17) 0.5306(14) 0.406(2) 0.086(5) Uani 0.50 1 d P B 2
H13' H 0.2461 0.5381 0.4450 0.103 Uiso 0.50 1 calc PR B 2
C14' C 0.2948(15) 0.6156(15) 0.350(2) 0.094(6) Uani 0.50 1 d P B 2
H14' H 0.2720 0.6805 0.3504 0.113 Uiso 0.50 1 calc PR B 2
C15' C 0.3438(8) 0.6046(9) 0.2925(11) 0.108(4) Uani 1 1 d . B 2
H15' H 0.3542 0.6621 0.2542 0.130 Uiso 1 1 calc R B 2
C16' C 0.3774(15) 0.5087(15) 0.2917(19) 0.093(6) Uani 0.50 1 d P B 2
H16' H 0.4106 0.5013 0.2529 0.112 Uiso 0.50 1 calc PR B 2
C17' C 0.3621(14) 0.4237(16) 0.3482(19) 0.084(5) Uani 0.50 1 d P B 2
H17' H 0.3848 0.3588 0.3476 0.101 Uiso 0.50 1 calc PR B 2
C23 C 0.2497(4) 0.2722(5) 0.3755(7) 0.0520(15) Uani 1 1 d . B .
N21 N 0.2758(3) 0.1811(4) 0.3722(5) 0.0485(12) Uani 1 1 d . . .
C21 C 0.2026(4) 0.1317(5) 0.2500(7) 0.0466(14) Uani 1 1 d . B .
H21 H 0.1878 0.0666 0.2771 0.056 Uiso 1 1 calc R . .
C22 C 0.1238(4) 0.2086(5) 0.1929(8) 0.0560(16) Uani 1 1 d . . .
H22 H 0.0985 0.2239 0.0944 0.067 Uiso 1 1 calc R B .
O22 O 0.1662(3) 0.3003(4) 0.2772(6) 0.0679(14) Uani 1 1 d . B .
C24 C 0.0523(5) 0.1737(8) 0.2126(10) 0.084(3) Uani 1 1 d . B .
H24A H 0.0062 0.2255 0.1755 0.127 Uiso 1 1 calc R . .
H24B H 0.0772 0.1645 0.3104 0.127 Uiso 1 1 calc R . .
H24C H 0.0277 0.1089 0.1646 0.127 Uiso 1 1 calc R . .
C25 C 0.2228(4) 0.1085(5) 0.1406(7) 0.0519(15) Uani 1 1 d . . .
O25 O 0.1642(3) 0.0932(6) 0.0226(5) 0.0860(19) Uani 1 1 d . B .
N31 N 0.3085(4) 0.1031(5) 0.1894(6) 0.0612(15) Uani 1 1 d . B .
H31 H 0.3471 0.1102 0.2776 0.073 Uiso 1 1 calc R . .
C31 C 0.3388(5) 0.0855(7) 0.0983(8) 0.070(2) Uani 1 1 d . . .
H31A H 0.2866 0.0762 0.0029 0.084 Uiso 1 1 calc R B .
C32 C 0.3955(7) -0.0102(8) 0.1385(12) 0.089(3) Uani 1 1 d . B .
H32 H 0.4464 -0.0037 0.2355 0.107 Uiso 1 1 calc R . .
C33 C 0.3411(9) -0.1050(10) 0.1246(14) 0.118(4) Uani 1 1 d . . .
H33A H 0.3780 -0.1660 0.1534 0.177 Uiso 1 1 calc R B .
H33B H 0.2922 -0.1126 0.0291 0.177 Uiso 1 1 calc R . .
H33C H 0.3188 -0.0964 0.1826 0.177 Uiso 1 1 calc R . .
C34 C 0.4288(11) -0.0213(12) 0.0442(16) 0.134(5) Uani 1 1 d . . .
H34A H 0.4654 -0.0823 0.0703 0.200 Uiso 1 1 calc R B .
H34B H 0.4629 0.0391 0.0533 0.200 Uiso 1 1 calc R . .
H34C H 0.3790 -0.0278 -0.0509 0.200 Uiso 1 1 calc R . .
C43 C 0.3878(5) 0.1816(7) 0.1013(7) 0.0626(19) Uani 1 1 d . B .
N41 N 0.4613(4) 0.2094(5) 0.2061(6) 0.0557(13) Uani 1 1 d . . .
C41 C 0.4879(5) 0.3021(6) 0.1787(7) 0.0550(16) Uani 1 1 d . B .
C42 C 0.4324(6) 0.3378(8) 0.0529(9) 0.083(3) Uani 1 1 d . . .
H42 H 0.4409 0.3996 0.0197 0.100 Uiso 1 1 calc R B .
S42 S 0.34552(16) 0.2611(2) -0.0407(2) 0.0960(9) Uani 1 1 d . B .
C44 C 0.5711(5) 0.3500(5) 0.2828(8) 0.0607(18) Uani 1 1 d . . .
O44 O 0.6026(4) 0.4236(5) 0.2548(6) 0.0845(17) Uani 1 1 d . B .
O1 O 0.5000 0.0678(18) 0.5000 0.153(6) Uani 1 2 d S . .
C1 C 0.4775(17) -0.018(2) 0.511(3) 0.108(8) Uani 0.50 1 d P . .
C2 C 0.404(5) -0.047(6) 0.520(9) 0.105(13) Uani 0.50 1 d P . .
H2A H 0.3973 -0.1213 0.5131 0.157 Uiso 0.50 1 calc PR . .
H2B H 0.3506 -0.0150 0.4444 0.157 Uiso 0.50 1 calc PR . .
H2C H 0.4150 -0.0238 0.6071 0.157 Uiso 0.50 1 calc PR . .
N1 N 0.5344(18) -0.093(2) 0.521(3) 0.132(8) Uani 0.50 1 d P . .
C3 C 0.530(3) -0.198(2) 0.549(3) 0.152(18) Uani 0.50 1 d P . .
H3A H 0.4792 -0.2083 0.5540 0.227 Uiso 0.50 1 calc PR . .
H3B H 0.5830 -0.2168 0.6357 0.227 Uiso 0.50 1 calc PR . .
H3C H 0.5239 -0.2397 0.4751 0.227 Uiso 0.50 1 calc PR . .
C4 C 0.610(7) -0.075(8) 0.516(11) 0.15(3) Uani 0.50 1 d P . .
H4A H 0.6177 -0.0010 0.5107 0.225 Uiso 0.50 1 calc PR . .
H4B H 0.6024 -0.1083 0.4354 0.225 Uiso 0.50 1 calc PR . .
H4C H 0.6625 -0.1021 0.5988 0.225 Uiso 0.50 1 calc PR . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 N11 C11 120.7(6) 2_656 . ?
C44 N11 H11 119.7 2_656 . ?
C11 N11 H11 119.7 . . ?
C12' C11 N11 115(4) . . ?
C12' C11 C23 107(4) . . ?
N11 C11 C23 108.9(6) . . ?
C12' C11 C12 4(7) . . ?
N11 C11 C12 111(3) . . ?
C23 C11 C12 110(4) . . ?
C12' C11 H11A 108.2 . . ?
N11 C11 H11A 109.0 . . ?
C23 C11 H11A 109.0 . . ?
C12 C11 H11A 109.1 . . ?
C14 C12 C13 110(5) . . ?
C14 C12 C11 112(5) . . ?
C13 C12 C11 110(7) . . ?
C14 C12 H12 108.0 . . ?
C13 C12 H12 108.1 . . ?
C11 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13' C12' C17' 120(5) . . ?
C13' C12' C11 117(5) . . ?
C17' C12' C11 123(6) . . ?
C12' C13' C14' 120(4) . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' C13' 120(2) . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C14' C15' C16' 120.0(15) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C15' C16' C17' 120(2) . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' C12' 120(4) . . ?
C16' C17' H17' 120.0 . . ?
C12' C17' H17' 120.0 . . ?
N21 C23 O22 119.1(6) . . ?
N21 C23 C11 126.4(6) . . ?
O22 C23 C11 114.5(6) . . ?
C23 N21 C21 106.3(5) . . ?
N21 C21 C25 112.5(5) . . ?
N21 C21 C22 105.4(5) . . ?
C25 C21 C22 111.1(5) . . ?
N21 C21 H21 109.2 . . ?
C25 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
O22 C22 C24 108.7(6) . . ?
O22 C22 C21 102.4(5) . . ?
C24 C22 C21 114.4(6) . . ?
O22 C22 H22 110.3 . . ?
C24 C22 H22 110.3 . . ?
C21 C22 H22 110.3 . . ?
C23 O22 C22 106.1(5) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O25 C25 N31 124.5(6) . . ?
O25 C25 C21 120.6(6) . . ?
N31 C25 C21 114.9(6) . . ?
C25 N31 C31 121.8(6) . . ?
C25 N31 H31 119.1 . . ?
C31 N31 H31 119.1 . . ?
N31 C31 C32 111.9(7) . . ?
N31 C31 C43 108.1(6) . . ?
C32 C31 C43 111.8(6) . . ?
N31 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C43 C31 H31A 108.3 . . ?
C31 C32 C34 109.3(10) . . ?
C31 C32 C33 109.4(8) . . ?
C34 C32 C33 110.0(9) . . ?
C31 C32 H32 109.3 . . ?
C34 C32 H32 109.3 . . ?
C33 C32 H32 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C43 C31 123.4(7) . . ?
N41 C43 S42 115.1(6) . . ?
C31 C43 S42 121.5(6) . . ?
C43 N41 C41 110.0(6) . . ?
C42 C41 N41 113.9(8) . . ?
C42 C41 C44 125.3(7) . . ?
N41 C41 C44 120.8(6) . . ?
C41 C42 S42 112.4(7) . . ?
C41 C42 H42 123.8 . . ?
S42 C42 H42 123.8 . . ?
C42 S42 C43 88.5(4) . . ?
O44 C44 N11 121.2(7) . 2_656 ?
O44 C44 C41 121.9(7) . . ?
N11 C44 C41 116.8(6) 2_656 . ?
O1 C1 N1 111.8(19) . . ?
O1 C1 C2 129(4) . . ?
N1 C1 C2 120(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N1 C3 124(3) . . ?
C1 N1 C4 125(4) . . ?
C3 N1 C4 110(5) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
N11 C44 1.321(9) 2_656 ?
N11 C11 1.467(11) . ?
N11 H11 0.8700 . ?
C11 C12' 1.40(7) . ?
C11 C23 1.508(10) . ?
C11 C12 1.54(9) . ?
C11 H11A 0.9900 . ?
C12 C14 1.51(10) . ?
C12 C13 1.51(9) . ?
C12 H12 0.9900 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C12' C13' 1.39(9) . ?
C12' C17' 1.39(8) . ?
C13' C14' 1.39(3) . ?
C13' H13' 0.9400 . ?
C14' C15' 1.39(3) . ?
C14' H14' 0.9400 . ?
C15' C16' 1.39(2) . ?
C15' H15' 0.9400 . ?
C16' C17' 1.39(2) . ?
C16' H16' 0.9400 . ?
C17' H17' 0.9400 . ?
C23 N21 1.283(8) . ?
C23 O22 1.353(8) . ?
N21 C21 1.451(8) . ?
C21 C25 1.539(9) . ?
C21 C22 1.564(9) . ?
C21 H21 0.9900 . ?
C22 O22 1.459(8) . ?
C22 C24 1.515(11) . ?
C22 H22 0.9900 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 O25 1.199(8) . ?
C25 N31 1.338(8) . ?
N31 C31 1.462(9) . ?
N31 H31 0.8700 . ?
C31 C32 1.515(14) . ?
C31 C43 1.522(12) . ?
C31 H31A 0.9900 . ?
C32 C34 1.528(15) . ?
C32 C33 1.532(15) . ?
C32 H32 0.9900 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C43 N41 1.265(8) . ?
C43 S42 1.724(8) . ?
N41 C41 1.398(9) . ?
C41 C42 1.318(11) . ?
C41 C44 1.455(11) . ?
C42 S42 1.666(11) . ?
C42 H42 0.9400 . ?
C44 O44 1.247(9) . ?
C44 N11 1.321(9) 2_656 ?
O1 C1 1.22(3) . ?
C1 N1 1.38(3) . ?
C1 C2 1.45(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
N1 C3 1.41(4) . ?
N1 C4 1.44(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 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
C44 N11 C11 C12' 89(4) 2_656 . . . ?
C44 N11 C11 C23 -151.5(8) 2_656 . . . ?
C44 N11 C11 C12 87(4) 2_656 . . . ?
C12' C11 C12 C14 120(88) . . . . ?
N11 C11 C12 C14 -80(5) . . . . ?
C23 C11 C12 C14 160(4) . . . . ?
C12' C11 C12 C13 -3(82) . . . . ?
N11 C11 C12 C13 157(4) . . . . ?
C23 C11 C12 C13 37(6) . . . . ?
N11 C11 C12' C13' -120(5) . . . . ?
C23 C11 C12' C13' 119(6) . . . . ?
C12 C11 C12' C13' -99(88) . . . . ?
N11 C11 C12' C17' 53(8) . . . . ?
C23 C11 C12' C17' -68(7) . . . . ?
C12 C11 C12' C17' 73(84) . . . . ?
C17' C12' C13' C14' -0(8) . . . . ?
C11 C12' C13' C14' 173(4) . . . . ?
C12' C13' C14' C15' 0(5) . . . . ?
C13' C14' C15' C16' -0(3) . . . . ?
C14' C15' C16' C17' 0(3) . . . . ?
C15' C16' C17' C12' -0(5) . . . . ?
C13' C12' C17' C16' 0(8) . . . . ?
C11 C12' C17' C16' -172(5) . . . . ?
C12' C11 C23 N21 114(4) . . . . ?
N11 C11 C23 N21 -10.4(12) . . . . ?
C12 C11 C23 N21 111(3) . . . . ?
C12' C11 C23 O22 -65(4) . . . . ?
N11 C11 C23 O22 170.8(7) . . . . ?
C12 C11 C23 O22 -68(3) . . . . ?
O22 C23 N21 C21 2.4(8) . . . . ?
C11 C23 N21 C21 -176.5(8) . . . . ?
C23 N21 C21 C25 114.0(6) . . . . ?
C23 N21 C21 C22 -7.2(7) . . . . ?
N21 C21 C22 O22 9.1(6) . . . . ?
C25 C21 C22 O22 -113.1(6) . . . . ?
N21 C21 C22 C24 -108.3(7) . . . . ?
C25 C21 C22 C24 129.5(7) . . . . ?
N21 C23 O22 C22 3.9(8) . . . . ?
C11 C23 O22 C22 -177.1(7) . . . . ?
C24 C22 O22 C23 113.7(7) . . . . ?
C21 C22 O22 C23 -7.7(7) . . . . ?
N21 C21 C25 O25 -160.6(7) . . . . ?
C22 C21 C25 O25 -42.8(9) . . . . ?
N21 C21 C25 N31 21.9(8) . . . . ?
C22 C21 C25 N31 139.8(6) . . . . ?
O25 C25 N31 C31 5.0(12) . . . . ?
C21 C25 N31 C31 -177.6(6) . . . . ?
C25 N31 C31 C32 -121.8(8) . . . . ?
C25 N31 C31 C43 114.7(7) . . . . ?
N31 C31 C32 C34 -177.3(9) . . . . ?
C43 C31 C32 C34 -55.8(11) . . . . ?
N31 C31 C32 C33 62.2(10) . . . . ?
C43 C31 C32 C33 -176.4(8) . . . . ?
N31 C31 C43 N41 68.7(9) . . . . ?
C32 C31 C43 N41 -54.9(10) . . . . ?
N31 C31 C43 S42 -111.1(7) . . . . ?
C32 C31 C43 S42 125.3(7) . . . . ?
C31 C43 N41 C41 -178.0(6) . . . . ?
S42 C43 N41 C41 1.9(8) . . . . ?
C43 N41 C41 C42 -0.7(9) . . . . ?
C43 N41 C41 C44 -179.4(6) . . . . ?
N41 C41 C42 S42 -0.8(9) . . . . ?
C44 C41 C42 S42 177.8(6) . . . . ?
C41 C42 S42 C43 1.5(7) . . . . ?
N41 C43 S42 C42 -2.0(6) . . . . ?
C31 C43 S42 C42 177.8(6) . . . . ?
C42 C41 C44 O44 -9.5(12) . . . . ?
N41 C41 C44 O44 169.0(7) . . . . ?
C42 C41 C44 N11 171.7(8) . . . 2_656 ?
N41 C41 C44 N11 -9.8(10) . . . 2_656 ?
O1 C1 N1 C3 173(3) . . . . ?
C2 C1 N1 C3 -4(6) . . . . ?
O1 C1 N1 C4 -1(7) . . . . ?
C2 C1 N1 C4 -179(9) . . . . ?
