#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/32/2233209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233209
loop_
_publ_author_name
'Asano, Akiko'
'Doi, Mitsunobu'
_publ_section_title
;
 The desoxazoline asidiacyclamide analogue
 cyclo(Gly--Thr--D-Val--Thz--Ile--Thr--D-Val--Thz) acetonitrile
 monosolvate
;
_journal_coeditor_code           IS5015
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o54
_journal_page_last               o55
_journal_paper_doi               10.1107/S1600536811051543
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H48 N8 O8 S2, C2 H3 N'
_chemical_formula_moiety         'C32 H48 N8 O8 S2, C2 H3 N'
_chemical_formula_sum            'C34 H51 N9 O8 S2'
_chemical_formula_weight         777.96
_chemical_name_systematic
;
4-(butan-2-yl)-7,20-bis(1-hydroxyethyl)-10,23-bis(propan-2-yl)-12,25-dithia-
3,6,9,16,19,22,27,28-octaazatricyclo[22.2.1.1^11,14^]octacosa-
1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone acetonitrile monosolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2019(9)
_cell_length_b                   10.4667(5)
_cell_length_c                   11.0695(6)
_cell_measurement_reflns_used    8940
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.24
_cell_volume                     2108.89(18)
_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_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24275
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.23
_diffrn_standards_interval_count 24275
_diffrn_standards_interval_time  900
_diffrn_standards_number         199
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.423
_refine_ls_abs_structure_details 'Flack (1983), 2016 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1468P)²+0.6849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                4359
_reflns_number_total             4669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is5015.cif
_cod_data_source_block           I
_cod_database_code               2233209
_cod_database_fobs_code          2233209
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5000 0.5000 0.2003(14) 0.108(3) Uani d S 1 2 . .
C C2 0.5000 0.5000 0.3182(14) 0.130(4) Uani d S 1 2 . .
H H2A 0.4497 0.5116 0.3477 0.195 Uiso calc PR 0.50 1 . .
H H2B 0.5309 0.5700 0.3477 0.195 Uiso calc PR 0.50 1 . .
H H2C 0.5194 0.4184 0.3477 0.195 Uiso calc PR 0.50 1 . .
N N1 0.5000 0.5000 0.0925(9) 0.107(3) Uani d S 1 2 . .
N N11 0.51634(15) 0.8447(3) 0.0697(3) 0.0418(6) Uani d . 1 1 . .
H H11 0.4732 0.8769 0.0505 0.050 Uiso calc R 1 1 A 1
C C11 0.572(3) 0.812(4) -0.024(4) 0.045(6) Uani d P 0.50 1 B 1
H H11A 0.5480 0.8033 -0.1035 0.054 Uiso calc PR 0.50 1 B 1
H H11B 0.5956 0.7293 -0.0035 0.054 Uiso calc PR 0.50 1 B 1
C C11' 0.564(2) 0.827(5) -0.038(4) 0.044(6) Uani d P 0.50 1 B 2
H H11C 0.5836 0.7382 -0.0345 0.053 Uiso calc PR 0.50 1 B 2
C C12' 0.5197(4) 0.8380(9) -0.1579(7) 0.0539(18) Uani d P 0.50 1 B 2
H H12 0.4950 0.9233 -0.1568 0.065 Uiso calc PR 0.50 1 B 2
C C13' 0.5723(5) 0.8385(12) -0.2662(7) 0.070(2) Uani d P 0.50 1 B 2
H H13A 0.6090 0.9060 -0.2554 0.106 Uiso calc PR 0.50 1 B 2
H H13B 0.5444 0.8543 -0.3404 0.106 Uiso calc PR 0.50 1 B 2
H H13C 0.5970 0.7555 -0.2718 0.106 Uiso calc PR 0.50 1 B 2
C C14' 0.4574(6) 0.7354(11) -0.1663(12) 0.081(3) Uani d P 0.50 1 B 2
H H14A 0.4481 0.6952 -0.0868 0.097 Uiso calc PR 0.50 1 B 2
H H14B 0.4111 0.7733 -0.1966 0.097 Uiso calc PR 0.50 1 B 2
C C15' 0.4887(8) 0.6390(16) -0.2562(14) 0.116(5) Uani d P 0.50 1 B 2
H H15A 0.4527 0.5710 -0.2701 0.174 Uiso calc PR 0.50 1 B 2
H H15B 0.5339 0.6020 -0.2234 0.174 Uiso calc PR 0.50 1 B 2
H H15C 0.4995 0.6822 -0.3327 0.174 Uiso calc PR 0.50 1 B 2
C C16 0.62923(19) 0.9158(3) -0.0285(3) 0.0467(8) Uani d . 1 1 . .
O O16 0.61582(14) 1.0319(3) -0.0393(2) 0.0525(6) Uani d . 1 1 B .
N N21 0.69723(16) 0.8697(3) -0.0161(3) 0.0505(7) Uani d . 1 1 B .
H H21 0.7022 0.7861 -0.0176 0.061 Uiso calc R 1 1 . .
C C21 0.76449(19) 0.9454(4) 0.0001(3) 0.0482(8) Uani d . 1 1 . .
H H21A 0.8056 0.8822 0.0049 0.058 Uiso calc R 1 1 B .
C C22 0.7838(2) 1.0347(4) -0.1057(3) 0.0564(9) Uani d . 1 1 B .
H H22A 0.8356 1.0632 -0.0929 0.068 Uiso calc R 1 1 . .
O O22 0.73999(17) 1.1466(3) -0.1100(3) 0.0661(8) Uani d . 1 1 . .
H H22 0.6964 1.1278 -0.0921 0.099 Uiso d . 1 1 . .
C C23 0.7822(3) 0.9632(6) -0.2260(4) 0.0814(15) Uani d . 1 1 . .
H H23A 0.7948 1.0222 -0.2916 0.122 Uiso calc R 1 1 B .
H H23B 0.7329 0.9285 -0.2397 0.122 Uiso calc R 1 1 . .
H H23C 0.8179 0.8932 -0.2240 0.122 Uiso calc R 1 1 . .
C C24 0.76604(19) 1.0189(4) 0.1201(3) 0.0459(7) Uani d . 1 1 . .
O O24 0.80873(17) 1.1097(3) 0.1328(2) 0.0615(7) Uani d . 1 1 . .
N N31 0.27760(14) 1.0230(3) 0.2096(2) 0.0403(6) Uani d . 1 1 . .
H H31 0.3012 1.0958 0.2006 0.048 Uiso calc R 1 1 . .
C C31 0.28693(17) 0.9514(3) 0.3208(3) 0.0390(6) Uani d . 1 1 . .
H H31A 0.2578 0.8710 0.3114 0.047 Uiso calc R 1 1 . .
C C32 0.2561(2) 1.0205(4) 0.4338(3) 0.0504(8) Uani d . 1 1 . .
H H32 0.2707 0.9700 0.5066 0.061 Uiso calc R 1 1 . .
C C33 0.2876(3) 1.1554(5) 0.4473(4) 0.0688(12) Uani d . 1 1 . .
H H33A 0.3413 1.1509 0.4503 0.103 Uiso calc R 1 1 . .
H H33B 0.2691 1.1939 0.5221 0.103 Uiso calc R 1 1 . .
H H33C 0.2724 1.2076 0.3782 0.103 Uiso calc R 1 1 . .
C C34 0.1722(3) 1.0227(7) 0.4279(5) 0.0808(16) Uani d . 1 1 . .
H H34A 0.1537 0.9354 0.4181 0.121 Uiso calc R 1 1 . .
H H34B 0.1565 1.0749 0.3591 0.121 Uiso calc R 1 1 . .
H H34C 0.1526 1.0593 0.5028 0.121 Uiso calc R 1 1 . .
C C43 0.36703(17) 0.9114(3) 0.3314(3) 0.0377(6) Uani d . 1 1 B .
N N41 0.40907(14) 0.8932(2) 0.2387(2) 0.0380(5) Uani d . 1 1 B .
C C41 0.47758(17) 0.8488(3) 0.2747(3) 0.0396(6) Uani d . 1 1 . .
C C42 0.4862(2) 0.8312(3) 0.3948(3) 0.0457(7) Uani d . 1 1 B .
H H42 0.5295 0.8002 0.4325 0.055 Uiso calc R 1 1 . .
S S42 0.40690(5) 0.87335(9) 0.46931(7) 0.0496(3) Uani d . 1 1 . .
C C44 0.53543(17) 0.8225(3) 0.1831(3) 0.0406(7) Uani d . 1 1 B .
O O44 0.59620(14) 0.7815(2) 0.2133(2) 0.0506(6) Uani d . 1 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 180.000(3)
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
C44 N11 C11' . . 126.0(16)
C44 N11 C11 . . 116.1(17)
C44 N11 H11 . . 122.0
C11' N11 H11 . . 111.9
C11 N11 H11 . . 122.0
N11 C11 C16 . . 109(3)
N11 C11 H11A . . 109.8
C16 C11 H11A . . 109.8
N11 C11 H11B . . 109.8
C16 C11 H11B . . 109.8
H11A C11 H11B . . 108.3
N11 C11' C16 . . 109(3)
N11 C11' C12' . . 112(3)
C16 C11' C12' . . 115(3)
N11 C11' H11C . . 106.7
C16 C11' H11C . . 106.7
C12' C11' H11C . . 106.7
C13' C12' C11' . . 110.0(18)
C13' C12' C14' . . 114.1(8)
C11' C12' C14' . . 112.2(19)
C13' C12' H12 . . 106.7
C11' C12' H12 . . 106.7
C14' C12' H12 . . 106.7
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
C15' C14' C12' . . 102.8(9)
C15' C14' H14A . . 111.2
C12' C14' H14A . . 111.2
C15' C14' H14B . . 111.2
C12' C14' H14B . . 111.2
H14A C14' H14B . . 109.1
C14' C15' H15A . . 109.5
C14' C15' H15B . . 109.5
H15A C15' H15B . . 109.5
C14' C15' H15C . . 109.5
H15A C15' H15C . . 109.5
H15B C15' H15C . . 109.5
O16 C16 N21 . . 123.0(3)
O16 C16 C11 . . 124.9(17)
N21 C16 C11 . . 112.1(17)
O16 C16 C11' . . 115.9(18)
N21 C16 C11' . . 121.0(18)
C16 N21 C21 . . 126.2(3)
C16 N21 H21 . . 116.9
C21 N21 H21 . . 116.9
N21 C21 C24 . . 113.0(3)
N21 C21 C22 . . 115.1(3)
C24 C21 C22 . . 110.5(3)
N21 C21 H21A . . 105.8
C24 C21 H21A . . 105.8
C22 C21 H21A . . 105.8
O22 C22 C23 . . 111.4(4)
O22 C22 C21 . . 113.5(3)
C23 C22 C21 . . 111.2(4)
O22 C22 H22A . . 106.7
C23 C22 H22A . . 106.7
C21 C22 H22A . . 106.7
C22 O22 H22 . . 109
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
O24 C24 N31 . 2_675 122.6(3)
O24 C24 C21 . . 119.7(3)
N31 C24 C21 2_675 . 117.6(3)
C24 N31 C31 2_675 . 121.7(3)
C24 N31 H31 2_675 . 119.1
C31 N31 H31 . . 119.1
N31 C31 C43 . . 108.7(2)
N31 C31 C32 . . 113.6(3)
C43 C31 C32 . . 114.4(3)
N31 C31 H31A . . 106.5
C43 C31 H31A . . 106.5
C32 C31 H31A . . 106.5
C34 C32 C33 . . 111.3(4)
C34 C32 C31 . . 109.6(3)
C33 C32 C31 . . 111.9(3)
C34 C32 H32 . . 108.0
C33 C32 H32 . . 108.0
C31 C32 H32 . . 108.0
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 . . 123.1(3)
N41 C43 S42 . . 114.6(2)
C31 C43 S42 . . 122.1(2)
C43 N41 C41 . . 110.6(3)
C42 C41 N41 . . 115.6(3)
C42 C41 C44 . . 124.3(3)
N41 C41 C44 . . 120.1(3)
C41 C42 S42 . . 109.9(3)
C41 C42 H42 . . 125.1
S42 C42 H42 . . 125.1
C42 S42 C43 . . 89.31(16)
O44 C44 N11 . . 123.6(3)
O44 C44 C41 . . 121.0(3)
N11 C44 C41 . . 115.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.193(15)
C1 C2 . 1.305(19)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
N11 C44 . 1.324(5)
N11 C11' . 1.49(4)
N11 C11 . 1.49(5)
N11 H11 . 0.8800
C11 C16 . 1.51(5)
C11 H11A . 0.9900
C11 H11B . 0.9900
C11' C16 . 1.51(5)
C11' C12' . 1.55(4)
C11' H11C . 1.0000
C12' C13' . 1.534(11)
C12' C14' . 1.565(13)
C12' H12 . 1.0000
C13' H13A . 0.9800
C13' H13B . 0.9800
C13' H13C . 0.9800
C14' C15' . 1.527(18)
C14' H14A . 0.9900
C14' H14B . 0.9900
C15' H15A . 0.9800
C15' H15B . 0.9800
C15' H15C . 0.9800
C16 O16 . 1.245(5)
C16 N21 . 1.336(5)
N21 C21 . 1.469(4)
N21 H21 . 0.8800
C21 C24 . 1.535(5)
C21 C22 . 1.538(5)
C21 H21A . 1.0000
C22 O22 . 1.417(6)
C22 C23 . 1.528(6)
C22 H22A . 1.0000
O22 H22 . 0.84
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 O24 . 1.236(5)
C24 N31 2_675 1.344(4)
N31 C24 2_675 1.344(4)
N31 C31 . 1.451(4)
N31 H31 . 0.8800
C31 C43 . 1.521(4)
C31 C32 . 1.550(4)
C31 H31A . 1.0000
C32 C34 . 1.529(6)
C32 C33 . 1.531(6)
C32 H32 . 1.0000
C33 H33A . 0.9800
C33 H33B . 0.9800
C33 H33C . 0.9800
C34 H34A . 0.9800
C34 H34B . 0.9800
C34 H34C . 0.9800
C43 N41 . 1.294(4)
C43 S42 . 1.736(3)
N41 C41 . 1.389(4)
C41 C42 . 1.351(5)
C41 C44 . 1.487(4)
C42 S42 . 1.719(4)
C42 H42 . 0.9500
C44 O44 . 1.233(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O22 H22 O16 . 0.84 1.87 2.674(4) 160 yes
N11 H11 O16 2_675 0.88 2.12 2.984(3) 166 yes
N21 H21 O22 3_645 0.88 2.29 2.953(4) 132 yes
N21 H21 O24 3_645 0.88 2.25 3.013(4) 145 yes
N31 H31 O44 2_675 0.88 2.27 3.074(3) 152 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C44 N11 C11 C16 . . -79(3)
C11' N11 C11 C16 . . 8E1(2)
C44 N11 C11' C16 . . -62(3)
C11 N11 C11' C16 . . -82(19)
C44 N11 C11' C12' . . 169.4(14)
C11 N11 C11' C12' . . 15E1(2)
N11 C11' C12' C13' . . 172(2)
C16 C11' C12' C13' . . 47(3)
N11 C11' C12' C14' . . -60(3)
C16 C11' C12' C14' . . 175(2)
C13' C12' C14' C15' . . 21.2(13)
C11' C12' C14' C15' . . -105(2)
N11 C11 C16 O16 . . -52(3)
N11 C11 C16 N21 . . 126(2)
N11 C11 C16 C11' . . -83(19)
N11 C11' C16 O16 . . -69(3)
C12' C11' C16 O16 . . 57(3)
N11 C11' C16 N21 . . 114(2)
C12' C11' C16 N21 . . -119(2)
N11 C11' C16 C11 . . 82(18)
C12' C11' C16 C11 . . -15E1(2)
O16 C16 N21 C21 . . 7.0(6)
C11 C16 N21 C21 . . -171.0(18)
C11' C16 N21 C21 . . -176.9(19)
C16 N21 C21 C24 . . 65.8(5)
C16 N21 C21 C22 . . -62.5(5)
N21 C21 C22 O22 . . 76.3(4)
C24 C21 C22 O22 . . -53.2(4)
N21 C21 C22 C23 . . -50.3(5)
C24 C21 C22 C23 . . -179.8(4)
N21 C21 C24 O24 . . -161.7(4)
C22 C21 C24 O24 . . -31.0(5)
N21 C21 C24 N31 . 2_675 21.2(5)
C22 C21 C24 N31 . 2_675 151.9(3)
C24 N31 C31 C43 2_675 . 117.0(3)
C24 N31 C31 C32 2_675 . -114.4(4)
N31 C31 C32 C34 . . 70.0(5)
C43 C31 C32 C34 . . -164.4(4)
N31 C31 C32 C33 . . -54.0(4)
C43 C31 C32 C33 . . 71.6(4)
N31 C31 C43 N41 . . -27.9(4)
C32 C31 C43 N41 . . -156.0(3)
N31 C31 C43 S42 . . 157.8(2)
C32 C31 C43 S42 . . 29.6(4)
C31 C43 N41 C41 . . -175.8(3)
S42 C43 N41 C41 . . -1.0(3)
C43 N41 C41 C42 . . 1.3(4)
C43 N41 C41 C44 . . -179.3(3)
N41 C41 C42 S42 . . -0.9(4)
C44 C41 C42 S42 . . 179.7(2)
C41 C42 S42 C43 . . 0.3(3)
N41 C43 S42 C42 . . 0.4(3)
C31 C43 S42 C42 . . 175.2(3)
C11' N11 C44 O44 . . -1(2)
C11 N11 C44 O44 . . 3(2)
C11' N11 C44 C41 . . 179(2)
C11 N11 C44 C41 . . -177(2)
C42 C41 C44 O44 . . 0.3(5)
N41 C41 C44 O44 . . -179.1(3)
C42 C41 C44 N11 . . 179.5(3)
N41 C41 C44 N11 . . 0.1(4)
