#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025060.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_4025060
loop_
_publ_author_name
'Robin A. Weatherhead'
'Michael D. Carducci'
'Eugene A. Mash'
_publ_contact_author_address
;
     The University of Arizona
     Department of Chemistry and Biochemistry
     1306 E. University Boulevard
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       emash@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Professor Eugene A. Mash, Jr.'
_publ_contact_author_phone       520-621-6321
_publ_section_title
;
Synthesis of Conformationally Constrained Diaminodicarboxylic Acid
Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8773
_journal_page_last               8778
_journal_paper_doi               10.1021/jo901892d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C28 H40 N2 O8, C3 H7 N O'
_chemical_formula_sum            'C31 H47 N3 O9'
_chemical_formula_weight         605.72
_chemical_name_common            UNGIII30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.835(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7517(11)
_cell_length_b                   36.694(4)
_cell_length_c                   9.4807(10)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.692
_cell_measurement_theta_min      2.196
_cell_volume                     3366.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_sigmaI/netI    0.1868
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25920
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0.13
_diffrn_standards_interval_count 1818
_diffrn_standards_number         104
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.809879
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0678
_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)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                2629
_reflns_number_total             6928
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jo901892d_si_002_3.cif
_cod_data_source_block           24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4025060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O15 O 0.8577(3) 0.13293(7) 0.3803(3) 0.0348(7) Uani 1 1 d . . .
O23 O 0.9271(3) 0.06568(7) 0.5763(3) 0.0332(7) Uani 1 1 d . . .
O29 O -0.3271(3) 0.14652(8) -0.0169(3) 0.0376(7) Uani 1 1 d . . .
O28 O -0.2511(3) 0.11793(8) -0.1776(3) 0.0384(8) Uani 1 1 d . . .
N13 N 0.7314(3) 0.11513(8) 0.5089(3) 0.0255(8) Uani 1 1 d . . .
H13A H 0.6993 0.1217 0.5762 0.031 Uiso 1 1 calc R . .
N26 N -0.1372(3) 0.11381(9) 0.0855(3) 0.0328(9) Uani 1 1 d . . .
H26A H -0.1343 0.1208 0.1757 0.039 Uiso 1 1 calc R . .
O16 O 0.8547(3) 0.16535(7) 0.5833(3) 0.0385(8) Uani 1 1 d . . .
O36 O -0.2023(3) 0.04449(9) 0.0012(4) 0.0517(9) Uani 1 1 d . . .
C3 C 0.4522(4) 0.08794(11) 0.2421(4) 0.0271(9) Uani 1 1 d . . .
C14 C 0.8194(4) 0.13727(11) 0.4824(4) 0.0276(9) Uani 1 1 d . . .
C2 C 0.5962(4) 0.08718(11) 0.2521(4) 0.0290(10) Uani 1 1 d . . .
H2A H 0.6187 0.1106 0.2168 0.035 Uiso 1 1 calc R . .
H2B H 0.6060 0.0672 0.1874 0.035 Uiso 1 1 calc R . .
C11 C 0.4513(4) 0.07196(10) 0.3754(4) 0.0283(10) Uani 1 1 d . . .
C12 C 0.5954(4) 0.06073(11) 0.4877(4) 0.0282(9) Uani 1 1 d . . .
H12A H 0.6069 0.0340 0.4861 0.034 Uiso 1 1 calc R . .
H12B H 0.6166 0.0684 0.5960 0.034 Uiso 1 1 calc R . .
C10 C 0.3285(4) 0.06712(11) 0.3875(4) 0.0306(10) Uani 1 1 d . . .
H10A H 0.3273 0.0558 0.4771 0.037 Uiso 1 1 calc R . .
C4 C 0.3314(4) 0.10026(11) 0.1222(4) 0.0311(10) Uani 1 1 d . . .
H4A H 0.3325 0.1115 0.0324 0.037 Uiso 1 1 calc R . .
C7 C -0.0312(4) 0.08980(12) 0.0838(4) 0.0341(11) Uani 1 1 d . . .
O22 O 0.8002(3) 0.02907(9) 0.3782(4) 0.0601(10) Uani 1 1 d . . .
C1 C 0.6895(4) 0.08069(10) 0.4272(4) 0.0260(9) Uani 1 1 d . . .
C5 C 0.2078(4) 0.09605(12) 0.1344(4) 0.0313(10) Uani 1 1 d . . .
C27 C -0.2392(4) 0.12543(11) -0.0477(5) 0.0311(10) Uani 1 1 d . . .
C9 C 0.2077(4) 0.07919(11) 0.2654(4) 0.0316(10) Uani 1 1 d . . .
O35 O -0.0417(4) 0.04079(9) -0.0896(4) 0.0662(11) Uani 1 1 d . . .
C21 C 0.8119(4) 0.05595(12) 0.4543(5) 0.0322(10) Uani 1 1 d . . .
C24 C 1.0442(4) 0.04144(11) 0.6199(5) 0.0338(10) Uani 1 1 d . . .
H24A H 1.0468 0.0311 0.5248 0.041 Uiso 1 1 calc R . .
H24B H 1.0361 0.0211 0.6840 0.041 Uiso 1 1 calc R . .
C34 C -0.0914(5) 0.05631(13) -0.0137(5) 0.0393(11) Uani 1 1 d . . .
C6 C 0.0665(4) 0.10909(13) 0.0253(5) 0.0396(12) Uani 1 1 d . . .
H6A H 0.0435 0.1021 -0.0842 0.048 Uiso 1 1 calc R . .
H6B H 0.0598 0.1359 0.0310 0.048 Uiso 1 1 calc R . .
C8 C 0.0628(4) 0.07762(13) 0.2535(4) 0.0422(12) Uani 1 1 d . . .
H8A H 0.0532 0.0943 0.3302 0.051 Uiso 1 1 calc R . .
H8B H 0.0395 0.0526 0.2725 0.051 Uiso 1 1 calc R . .
C17 C 0.9573(4) 0.19213(11) 0.5875(5) 0.0382(11) Uani 1 1 d . . .
C30 C -0.4395(4) 0.16617(12) -0.1405(5) 0.0395(11) Uani 1 1 d . . .
C25 C 1.1732(4) 0.06249(13) 0.7116(5) 0.0495(13) Uani 1 1 d . . .
H25A H 1.2533 0.0464 0.7419 0.074 Uiso 1 1 calc R . .
H25B H 1.1702 0.0725 0.8060 0.074 Uiso 1 1 calc R . .
H25C H 1.1808 0.0825 0.6473 0.074 Uiso 1 1 calc R . .
C20 C 1.0933(5) 0.17373(15) 0.6278(6) 0.0659(15) Uani 1 1 d . . .
H20A H 1.1236 0.1611 0.7285 0.099 Uiso 1 1 calc R . .
H20B H 1.1623 0.1920 0.6353 0.099 Uiso 1 1 calc R . .
H20C H 1.0828 0.1560 0.5459 0.099 Uiso 1 1 calc R . .
C32 C -0.5050(5) 0.18672(13) -0.0509(6) 0.0560(14) Uani 1 1 d . . .
H32A H -0.5422 0.1693 -0.0008 0.084 Uiso 1 1 calc R . .
H32B H -0.5800 0.2021 -0.1235 0.084 Uiso 1 1 calc R . .
H32C H -0.4351 0.2020 0.0295 0.084 Uiso 1 1 calc R . .
C33 C -0.5406(5) 0.13945(15) -0.2545(6) 0.0610(15) Uani 1 1 d . . .
H33A H -0.5756 0.1231 -0.1981 0.091 Uiso 1 1 calc R . .
H33B H -0.4939 0.1251 -0.3044 0.091 Uiso 1 1 calc R . .
H33C H -0.6180 0.1528 -0.3349 0.091 Uiso 1 1 calc R . .
C38 C -0.4132(6) 0.01265(18) -0.1164(9) 0.114(3) Uani 1 1 d D . .
H38A H -0.4631 -0.0078 -0.1840 0.170 Uiso 1 1 calc R . .
H38B H -0.4538 0.0357 -0.1685 0.170 Uiso 1 1 calc R . .
H38C H -0.4201 0.0110 -0.0169 0.170 Uiso 1 1 calc R . .
C37 C -0.2637(6) 0.01115(15) -0.0856(8) 0.086(2) Uani 1 1 d D . .
H37A H -0.2181 -0.0106 -0.0228 0.103 Uiso 1 1 calc R . .
H37B H -0.2550 0.0104 -0.1852 0.103 Uiso 1 1 calc R . .
C18 C 0.9067(6) 0.21198(14) 0.4327(6) 0.0714(17) Uani 1 1 d . . .
H18A H 0.9024 0.1950 0.3510 0.107 Uiso 1 1 calc R . .
H18B H 0.9706 0.2319 0.4417 0.107 Uiso 1 1 calc R . .
H18C H 0.8145 0.2220 0.4051 0.107 Uiso 1 1 calc R . .
C31 C -0.3807(5) 0.19248(14) -0.2198(6) 0.0617(15) Uani 1 1 d . . .
H31A H -0.3392 0.1787 -0.2770 0.093 Uiso 1 1 calc R . .
H31B H -0.3101 0.2078 -0.1403 0.093 Uiso 1 1 calc R . .
H31C H -0.4551 0.2080 -0.2932 0.093 Uiso 1 1 calc R . .
C19 C 0.9652(6) 0.21738(15) 0.7159(7) 0.083(2) Uani 1 1 d . . .
H19A H 0.9982 0.2039 0.8148 0.124 Uiso 1 1 calc R . .
H19B H 0.8733 0.2274 0.6900 0.124 Uiso 1 1 calc R . .
H19C H 1.0293 0.2373 0.7265 0.124 Uiso 1 1 calc R . .
N1S N 0.3344(5) 0.20413(12) 0.2577(5) 0.0623(12) Uani 1 1 d . . .
O1S O 0.3095(6) 0.24649(13) 0.0737(6) 0.1116(18) Uani 1 1 d . . .
C3S C 0.2650(8) 0.18342(18) 0.3298(7) 0.102(2) Uani 1 1 d . . .
H3SA H 0.1664 0.1819 0.2584 0.153 Uiso 1 1 calc R . .
H3SB H 0.2767 0.1954 0.4273 0.153 Uiso 1 1 calc R . .
H3SC H 0.3044 0.1588 0.3532 0.153 Uiso 1 1 calc R . .
C2S C 0.2659(7) 0.2254(2) 0.1351(8) 0.086(2) Uani 1 1 d . . .
H2SA H 0.1681 0.2235 0.0904 0.103 Uiso 1 1 calc R . .
C1S C 0.4838(7) 0.20536(19) 0.3325(7) 0.094(2) Uani 1 1 d . . .
H1SA H 0.5169 0.2156 0.2596 0.141 Uiso 1 1 calc R . .
H1SB H 0.5204 0.1806 0.3622 0.141 Uiso 1 1 calc R . .
H1SC H 0.5153 0.2207 0.4264 0.141 Uiso 1 1 calc R . .
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'
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
C21 O23 C24 116.8(3) . . ?
C27 O29 C30 121.6(3) . . ?
C14 N13 C1 120.3(3) . . ?
C14 N13 H13A 119.8 . . ?
C1 N13 H13A 119.8 . . ?
C27 N26 C7 120.8(3) . . ?
C27 N26 H26A 119.6 . . ?
C7 N26 H26A 119.6 . . ?
C14 O16 C17 120.7(3) . . ?
C34 O36 C37 114.7(4) . . ?
C4 C3 C11 120.5(3) . . ?
C4 C3 C2 129.1(3) . . ?
C11 C3 C2 110.3(3) . . ?
O15 C14 O16 125.4(4) . . ?
O15 C14 N13 125.2(4) . . ?
O16 C14 N13 109.4(3) . . ?
C3 C2 C1 103.9(3) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C10 C11 C3 120.8(3) . . ?
C10 C11 C12 129.0(3) . . ?
C3 C11 C12 110.1(3) . . ?
C11 C12 C1 104.2(3) . . ?
C11 C12 H12A 110.9 . . ?
C1 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C1 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 H10A 121.0 . . ?
C11 C10 H10A 121.0 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N26 C7 C34 112.0(3) . . ?
N26 C7 C8 109.0(3) . . ?
C34 C7 C8 108.3(4) . . ?
N26 C7 C6 112.6(3) . . ?
C34 C7 C6 109.2(3) . . ?
C8 C7 C6 105.4(3) . . ?
N13 C1 C21 112.6(3) . . ?
N13 C1 C2 110.3(3) . . ?
C21 C1 C2 112.5(3) . . ?
N13 C1 C12 108.4(3) . . ?
C21 C1 C12 108.2(3) . . ?
C2 C1 C12 104.4(3) . . ?
C9 C5 C4 119.8(3) . . ?
C9 C5 C6 111.4(3) . . ?
C4 C5 C6 128.8(3) . . ?
O28 C27 N26 124.7(4) . . ?
O28 C27 O29 125.2(4) . . ?
N26 C27 O29 110.1(3) . . ?
C10 C9 C5 121.7(4) . . ?
C10 C9 C8 127.7(3) . . ?
C5 C9 C8 110.6(3) . . ?
O22 C21 O23 124.2(4) . . ?
O22 C21 C1 122.2(4) . . ?
O23 C21 C1 113.4(3) . . ?
O23 C24 C25 108.7(3) . . ?
O23 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
O23 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
O35 C34 O36 123.9(5) . . ?
O35 C34 C7 124.5(4) . . ?
O36 C34 C7 111.5(4) . . ?
C5 C6 C7 104.3(3) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
O16 C17 C20 110.1(4) . . ?
O16 C17 C19 102.3(3) . . ?
C20 C17 C19 111.5(4) . . ?
O16 C17 C18 110.4(4) . . ?
C20 C17 C18 111.2(4) . . ?
C19 C17 C18 111.0(4) . . ?
O29 C30 C33 109.9(4) . . ?
O29 C30 C32 102.7(3) . . ?
C33 C30 C32 110.9(4) . . ?
O29 C30 C31 109.6(3) . . ?
C33 C30 C31 112.5(4) . . ?
C32 C30 C31 110.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O36 C37 C38 105.1(4) . . ?
O36 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O36 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2S N1S C3S 121.7(6) . . ?
C2S N1S C1S 119.0(5) . . ?
C3S N1S C1S 118.8(5) . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O1S C2S N1S 129.1(7) . . ?
O1S C2S H2SA 115.5 . . ?
N1S C2S H2SA 115.5 . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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
O15 C14 1.216(4) . ?
O23 C21 1.323(4) . ?
O23 C24 1.447(4) . ?
O29 C27 1.348(4) . ?
O29 C30 1.456(5) . ?
O28 C27 1.213(4) . ?
N13 C14 1.352(5) . ?
N13 C1 1.448(5) . ?
N13 H13A 0.8800 . ?
N26 C27 1.331(5) . ?
N26 C7 1.447(5) . ?
N26 H26A 0.8800 . ?
O16 C14 1.343(4) . ?
O16 C17 1.464(5) . ?
O36 C34 1.333(5) . ?
O36 C37 1.462(6) . ?
C3 C4 1.377(5) . ?
C3 C11 1.397(5) . ?
C3 C2 1.509(5) . ?
C2 C1 1.539(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C10 1.386(5) . ?
C11 C12 1.506(5) . ?
C12 C1 1.547(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 C9 1.383(5) . ?
C10 H10A 0.9500 . ?
C4 C5 1.392(5) . ?
C4 H4A 0.9500 . ?
C7 C34 1.504(6) . ?
C7 C8 1.546(5) . ?
C7 C6 1.556(5) . ?
O22 C21 1.196(4) . ?
C1 C21 1.526(5) . ?
C5 C9 1.388(5) . ?
C5 C6 1.495(5) . ?
C9 C8 1.513(5) . ?
O35 C34 1.210(5) . ?
C24 C25 1.492(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 C20 1.501(6) . ?
C17 C19 1.502(6) . ?
C17 C18 1.511(6) . ?
C30 C33 1.512(6) . ?
C30 C32 1.520(6) . ?
C30 C31 1.520(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 C37 1.504(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1S C2S 1.326(7) . ?
N1S C3S 1.431(7) . ?
N1S C1S 1.446(7) . ?
O1S C2S 1.180(7) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C2S H2SA 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
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
N13 H13A O28 0.88 2.16 2.897(4) 140.8 1_656
N26 H26A O15 0.88 2.03 2.905(4) 174.1 1_455
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
C17 O16 C14 O15 -6.2(6) . . . . ?
C17 O16 C14 N13 175.6(3) . . . . ?
C1 N13 C14 O15 8.6(6) . . . . ?
C1 N13 C14 O16 -173.2(3) . . . . ?
C4 C3 C2 C1 164.8(4) . . . . ?
C11 C3 C2 C1 -18.1(4) . . . . ?
C4 C3 C11 C10 2.1(6) . . . . ?
C2 C3 C11 C10 -175.3(4) . . . . ?
C4 C3 C11 C12 179.7(4) . . . . ?
C2 C3 C11 C12 2.4(4) . . . . ?
C10 C11 C12 C1 -168.3(4) . . . . ?
C3 C11 C12 C1 14.3(4) . . . . ?
C3 C11 C10 C9 -1.2(6) . . . . ?
C12 C11 C10 C9 -178.4(4) . . . . ?
C11 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C5 175.8(4) . . . . ?
C27 N26 C7 C34 -53.9(5) . . . . ?
C27 N26 C7 C8 -173.8(4) . . . . ?
C27 N26 C7 C6 69.6(5) . . . . ?
C14 N13 C1 C21 57.5(4) . . . . ?
C14 N13 C1 C2 -69.1(4) . . . . ?
C14 N13 C1 C12 177.1(3) . . . . ?
C3 C2 C1 N13 -90.4(4) . . . . ?
C3 C2 C1 C21 143.0(3) . . . . ?
C3 C2 C1 C12 25.9(4) . . . . ?
C11 C12 C1 N13 92.9(3) . . . . ?
C11 C12 C1 C21 -144.7(3) . . . . ?
C11 C12 C1 C2 -24.7(4) . . . . ?
C3 C4 C5 C9 -0.8(6) . . . . ?
C3 C4 C5 C6 175.9(4) . . . . ?
C7 N26 C27 O28 -1.5(6) . . . . ?
C7 N26 C27 O29 178.3(3) . . . . ?
C30 O29 C27 O28 -7.2(6) . . . . ?
C30 O29 C27 N26 173.0(3) . . . . ?
C11 C10 C9 C5 -0.7(6) . . . . ?
C11 C10 C9 C8 -178.7(4) . . . . ?
C4 C5 C9 C10 1.7(6) . . . . ?
C6 C5 C9 C10 -175.6(4) . . . . ?
C4 C5 C9 C8 180.0(4) . . . . ?
C6 C5 C9 C8 2.7(5) . . . . ?
C24 O23 C21 O22 -1.2(6) . . . . ?
C24 O23 C21 C1 173.7(3) . . . . ?
N13 C1 C21 O22 -168.1(4) . . . . ?
C2 C1 C21 O22 -42.7(5) . . . . ?
C12 C1 C21 O22 72.1(5) . . . . ?
N13 C1 C21 O23 17.0(5) . . . . ?
C2 C1 C21 O23 142.4(3) . . . . ?
C12 C1 C21 O23 -102.8(4) . . . . ?
C21 O23 C24 C25 157.8(3) . . . . ?
C37 O36 C34 O35 -1.5(6) . . . . ?
C37 O36 C34 C7 -177.8(4) . . . . ?
N26 C7 C34 O35 146.4(4) . . . . ?
C8 C7 C34 O35 -93.4(5) . . . . ?
C6 C7 C34 O35 20.9(5) . . . . ?
N26 C7 C34 O36 -37.4(4) . . . . ?
C8 C7 C34 O36 82.8(4) . . . . ?
C6 C7 C34 O36 -162.8(3) . . . . ?
C9 C5 C6 C7 -13.7(5) . . . . ?
C4 C5 C6 C7 169.3(4) . . . . ?
N26 C7 C6 C5 137.6(3) . . . . ?
C34 C7 C6 C5 -97.4(4) . . . . ?
C8 C7 C6 C5 18.8(4) . . . . ?
C10 C9 C8 C7 -172.3(4) . . . . ?
C5 C9 C8 C7 9.5(5) . . . . ?
N26 C7 C8 C9 -138.5(4) . . . . ?
C34 C7 C8 C9 99.5(4) . . . . ?
C6 C7 C8 C9 -17.3(5) . . . . ?
C14 O16 C17 C20 -60.6(5) . . . . ?
C14 O16 C17 C19 -179.1(4) . . . . ?
C14 O16 C17 C18 62.6(5) . . . . ?
C27 O29 C30 C33 63.9(5) . . . . ?
C27 O29 C30 C32 -178.0(4) . . . . ?
C27 O29 C30 C31 -60.2(5) . . . . ?
C34 O36 C37 C38 -154.0(5) . . . . ?
C3S N1S C2S O1S 171.9(7) . . . . ?
C1S N1S C2S O1S -0.2(10) . . . . ?
