#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024106.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_4024106
loop_
_publ_author_name
'Olivier Loiseleur'
'Dougal Ritson'
'Mafalda Nina'
'Patrick Crowley'
'Trixie Wagner'
'Stephen Hanessian'
_publ_section_title
;
 Ring-Modified Analogues and Molecular Dynamics Studies To Probe
 the Requirements for Fungicidal Activities of Malayamycin A
 and Its N-Nucleoside Variants
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6353
_journal_page_last               6363
_journal_paper_doi               10.1021/jo070520d
_journal_volume                  72
_journal_year                    2007
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C10 H17 N3 O5'
_chemical_formula_weight         259.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.201(4)
_cell_angle_beta                 90.443(4)
_cell_angle_gamma                104.495(5)
_cell_formula_units_Z            4
_cell_length_a                   8.0830(10)
_cell_length_b                   11.4021(13)
_cell_length_c                   14.4056(17)
_cell_measurement_reflns_used    10796
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      3.07
_cell_volume                     1284.3(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15143
_diffrn_reflns_theta_full        72.01
_diffrn_reflns_theta_max         72.01
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        -0.49
_diffrn_standards_number         55
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0482
_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)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                7456
_reflns_number_total             7819
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo070520dsi20070313_032350.cif
_cod_data_source_block           han432
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (112
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (148 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
O11 O 0.3149(2) 0.90299(14) 0.55337(13) 0.0429(4) Uani 1 1 d . . .
O12 O 0.2560(2) 0.69950(16) 0.58788(15) 0.0484(4) Uani 1 1 d . . .
O13 O 0.5396(2) 0.72940(14) 0.62130(12) 0.0398(4) Uani 1 1 d . . .
O14 O 0.75642(19) 0.95811(14) 0.61932(10) 0.0350(3) Uani 1 1 d . . .
O15 O 0.5597(3) 1.29629(15) 0.69045(14) 0.0531(5) Uani 1 1 d . . .
H15 H 0.6350 1.3336 0.6561 0.080 Uiso 1 1 calc R . .
N11 N 0.5250(4) 1.1539(2) 0.52160(16) 0.0546(6) Uani 1 1 d . . .
N12 N 0.4473(4) 1.2180(2) 0.48381(15) 0.0547(6) Uani 1 1 d . . .
N13 N 0.3929(6) 1.2806(4) 0.4408(3) 0.0933(12) Uani 1 1 d . . .
C11 C 0.3400(3) 0.78821(19) 0.52754(17) 0.0381(5) Uani 1 1 d . . .
H11 H 0.3026 0.7650 0.4623 0.046 Uiso 1 1 calc R . .
C12 C 0.5310(3) 0.79566(18) 0.54056(15) 0.0333(4) Uani 1 1 d . . .
H12 H 0.5819 0.7647 0.4855 0.040 Uiso 1 1 calc R . .
C13 C 0.6075(3) 0.93065(17) 0.56298(13) 0.0294(4) Uani 1 1 d . . .
H13 H 0.6324 0.9732 0.5041 0.035 Uiso 1 1 calc R . .
C14 C 0.4587(3) 0.96755(18) 0.60972(14) 0.0318(4) Uani 1 1 d . . .
H14 H 0.4466 0.9383 0.6737 0.038 Uiso 1 1 calc R . .
C15 C 0.4578(3) 1.10146(18) 0.61072(15) 0.0355(5) Uani 1 1 d . . .
H15A H 0.3386 1.1081 0.6172 0.043 Uiso 1 1 calc R . .
C16 C 0.5640(4) 1.1723(2) 0.69020(19) 0.0498(6) Uani 1 1 d . . .
H16A H 0.5201 1.1377 0.7491 0.060 Uiso 1 1 calc R . .
H16B H 0.6824 1.1663 0.6846 0.060 Uiso 1 1 calc R . .
C17 C 0.3778(3) 0.6467(2) 0.63279(18) 0.0402(5) Uani 1 1 d . . .
C18 C 0.3724(4) 0.5243(2) 0.5856(3) 0.0547(7) Uani 1 1 d . . .
H18A H 0.3948 0.5345 0.5200 0.082 Uiso 1 1 calc R . .
H18B H 0.2603 0.4701 0.5931 0.082 Uiso 1 1 calc R . .
H18C H 0.4585 0.4903 0.6136 0.082 Uiso 1 1 calc R . .
C19 C 0.3419(4) 0.6390(3) 0.7347(2) 0.0594(7) Uani 1 1 d . . .
H19A H 0.4223 0.6015 0.7647 0.089 Uiso 1 1 calc R . .
H19B H 0.2264 0.5906 0.7435 0.089 Uiso 1 1 calc R . .
H19C H 0.3537 0.7199 0.7619 0.089 Uiso 1 1 calc R . .
C110 C 0.8987(3) 0.9362(3) 0.57090(19) 0.0458(5) Uani 1 1 d . . .
H11A H 0.8786 0.8502 0.5554 0.069 Uiso 1 1 calc R . .
H11B H 1.0006 0.9626 0.6099 0.069 Uiso 1 1 calc R . .
H11C H 0.9140 0.9809 0.5143 0.069 Uiso 1 1 calc R . .
O21 O 0.8291(2) 0.28103(16) 0.10661(11) 0.0398(4) Uani 1 1 d . . .
O22 O 0.8102(2) 0.11234(19) 0.19545(15) 0.0507(4) Uani 1 1 d . . .
O23 O 0.5242(2) 0.09770(16) 0.19326(12) 0.0414(4) Uani 1 1 d . . .
O24 O 0.3808(2) 0.25660(15) 0.10373(11) 0.0383(3) Uani 1 1 d . . .
O25 O 0.5944(3) 0.44233(16) -0.15221(12) 0.0472(4) Uani 1 1 d . . .
H25 H 0.5900 0.3938 -0.1972 0.071 Uiso 1 1 calc R . .
N21 N 0.7814(3) 0.49564(18) 0.02955(15) 0.0424(4) Uani 1 1 d . . .
N22 N 0.9359(3) 0.5367(2) 0.02264(16) 0.0512(6) Uani 1 1 d . . .
N23 N 1.0725(4) 0.5872(4) 0.0211(3) 0.0867(12) Uani 1 1 d . . .
C21 C 0.7929(3) 0.2318(2) 0.19505(15) 0.0377(5) Uani 1 1 d . . .
H21 H 0.8658 0.2835 0.2440 0.045 Uiso 1 1 calc R . .
C22 C 0.6031(3) 0.2219(2) 0.21242(15) 0.0375(5) Uani 1 1 d . . .
H22 H 0.5808 0.2506 0.2757 0.045 Uiso 1 1 calc R . .
C23 C 0.5516(3) 0.29590(19) 0.13537(15) 0.0330(4) Uani 1 1 d . . .
H23 H 0.5771 0.3825 0.1559 0.040 Uiso 1 1 calc R . .
C24 C 0.6719(3) 0.27851(18) 0.05828(14) 0.0314(4) Uani 1 1 d . . .
H24 H 0.6275 0.1974 0.0275 0.038 Uiso 1 1 calc R . .
C25 C 0.7101(3) 0.37291(18) -0.01525(14) 0.0328(4) Uani 1 1 d . . .
H25A H 0.7953 0.3537 -0.0584 0.039 Uiso 1 1 calc R . .
C26 C 0.5517(3) 0.3770(2) -0.06975(15) 0.0386(5) Uani 1 1 d . . .
H26A H 0.4862 0.2941 -0.0863 0.046 Uiso 1 1 calc R . .
H26B H 0.4798 0.4159 -0.0311 0.046 Uiso 1 1 calc R . .
C27 C 0.6461(3) 0.0298(2) 0.21070(16) 0.0402(5) Uani 1 1 d . . .
C28 C 0.6387(4) -0.0104(3) 0.31005(18) 0.0507(6) Uani 1 1 d . . .
H28A H 0.6589 0.0602 0.3524 0.076 Uiso 1 1 calc R . .
H28B H 0.7256 -0.0540 0.3202 0.076 Uiso 1 1 calc R . .
H28C H 0.5268 -0.0630 0.3211 0.076 Uiso 1 1 calc R . .
C29 C 0.6190(4) -0.0747(3) 0.1399(2) 0.0547(7) Uani 1 1 d . . .
H29A H 0.5043 -0.1261 0.1452 0.082 Uiso 1 1 calc R . .
H29B H 0.7015 -0.1216 0.1511 0.082 Uiso 1 1 calc R . .
H29C H 0.6336 -0.0436 0.0780 0.082 Uiso 1 1 calc R . .
C210 C 0.2617(4) 0.2880(4) 0.1648(2) 0.0624(8) Uani 1 1 d . . .
H21A H 0.2655 0.2496 0.2234 0.094 Uiso 1 1 calc R . .
H21B H 0.1478 0.2608 0.1375 0.094 Uiso 1 1 calc R . .
H21C H 0.2898 0.3753 0.1755 0.094 Uiso 1 1 calc R . .
O31 O 1.1050(2) 0.60842(17) 0.33463(12) 0.0418(4) Uani 1 1 d . . .
O32 O 1.2000(2) 0.79482(18) 0.26690(13) 0.0460(4) Uani 1 1 d . . .
O33 O 0.9245(2) 0.80953(15) 0.27216(11) 0.0387(3) Uani 1 1 d . . .
O34 O 0.6801(2) 0.63962(15) 0.35895(12) 0.0397(3) Uani 1 1 d . . .
O35 O 0.8218(3) 0.45344(17) 0.60972(13) 0.0561(5) Uani 1 1 d . . .
H35 H 0.8502 0.4960 0.6580 0.084 Uiso 1 1 calc R . .
N31 N 0.8814(4) 0.3941(2) 0.41331(16) 0.0553(6) Uani 1 1 d . . .
N32 N 0.9297(4) 0.3128(2) 0.44746(18) 0.0575(6) Uani 1 1 d . . .
N33 N 0.9658(7) 0.2293(3) 0.4728(3) 0.1042(14) Uani 1 1 d . . .
C31 C 1.0989(3) 0.6754(2) 0.25447(15) 0.0388(5) Uani 1 1 d . . .
H31 H 1.1330 0.6345 0.1986 0.047 Uiso 1 1 calc R . .
C32 C 0.9138(3) 0.6869(2) 0.24466(15) 0.0379(5) Uani 1 1 d . . .
H32 H 0.8648 0.6646 0.1813 0.045 Uiso 1 1 calc R . .
C33 C 0.8184(3) 0.6043(2) 0.31875(14) 0.0334(4) Uani 1 1 d . . .
H33 H 0.7798 0.5202 0.2926 0.040 Uiso 1 1 calc R . .
C34 C 0.9610(3) 0.61249(19) 0.39052(14) 0.0321(4) Uani 1 1 d . . .
H34 H 0.9838 0.6925 0.4241 0.039 Uiso 1 1 calc R . .
C35 C 0.9384(3) 0.5149(2) 0.46098(14) 0.0342(4) Uani 1 1 d . . .
H35A H 1.0502 0.5208 0.4918 0.041 Uiso 1 1 calc R . .
C36 C 0.8119(4) 0.5294(3) 0.53423(19) 0.0547(7) Uani 1 1 d . . .
H36A H 0.8369 0.6142 0.5570 0.066 Uiso 1 1 calc R . .
H36B H 0.6960 0.5073 0.5073 0.066 Uiso 1 1 calc R . .
C37 C 1.0943(3) 0.8778(2) 0.25413(16) 0.0410(5) Uani 1 1 d . . .
C38 C 1.1071(4) 0.9187(3) 0.15439(18) 0.0522(6) Uani 1 1 d . . .
H38A H 1.0765 0.8482 0.1119 0.078 Uiso 1 1 calc R . .
H38B H 1.2233 0.9639 0.1430 0.078 Uiso 1 1 calc R . .
H38C H 1.0297 0.9700 0.1448 0.078 Uiso 1 1 calc R . .
C39 C 1.1455(4) 0.9812(3) 0.3240(2) 0.0529(6) Uani 1 1 d . . .
H39A H 1.0684 1.0336 0.3191 0.079 Uiso 1 1 calc R . .
H39B H 1.2613 1.0269 0.3123 0.079 Uiso 1 1 calc R . .
H39C H 1.1401 0.9501 0.3860 0.079 Uiso 1 1 calc R . .
C310 C 0.5319(4) 0.6158(4) 0.3019(3) 0.0640(8) Uani 1 1 d . . .
H31A H 0.5569 0.6599 0.2454 0.096 Uiso 1 1 calc R . .
H31B H 0.4418 0.6415 0.3348 0.096 Uiso 1 1 calc R . .
H31C H 0.4949 0.5296 0.2864 0.096 Uiso 1 1 calc R . .
O41 O 0.8183(2) -0.01738(15) 0.88243(14) 0.0441(4) Uani 1 1 d . . .
O42 O 0.9037(2) 0.18733(15) 0.85301(14) 0.0452(4) Uani 1 1 d . . .
O43 O 1.1746(2) 0.16414(14) 0.84006(12) 0.0395(4) Uani 1 1 d . . .
O44 O 1.2347(2) -0.06096(13) 0.84410(11) 0.0353(3) Uani 1 1 d . . .
O45 O 0.8687(3) -0.40966(17) 0.76780(16) 0.0652(6) Uani 1 1 d . . .
H45 H 0.8009 -0.4342 0.8099 0.098 Uiso 1 1 calc R . .
N41 N 0.8027(3) -0.25867(19) 0.92556(16) 0.0475(5) Uani 1 1 d . . .
N42 N 0.6529(3) -0.2812(2) 0.94713(18) 0.0514(5) Uani 1 1 d . . .
N43 N 0.5180(5) -0.3073(4) 0.9749(3) 0.0830(10) Uani 1 1 d . . .
C41 C 0.9152(3) 0.0975(2) 0.91498(16) 0.0378(5) Uani 1 1 d . . .
H41 H 0.8787 0.1178 0.9778 0.045 Uiso 1 1 calc R . .
C42 C 1.1036(3) 0.09399(18) 0.91663(14) 0.0335(4) Uani 1 1 d . . .
H42 H 1.1627 0.1244 0.9765 0.040 Uiso 1 1 calc R . .
C43 C 1.0953(3) -0.03954(18) 0.89396(13) 0.0296(4) Uani 1 1 d . . .
H43 H 1.0824 -0.0845 0.9520 0.035 Uiso 1 1 calc R . .
C44 C 0.9304(3) -0.07862(18) 0.83593(14) 0.0316(4) Uani 1 1 d . . .
H44 H 0.9515 -0.0487 0.7724 0.038 Uiso 1 1 calc R . .
C45 C 0.8424(3) -0.2138(2) 0.83045(16) 0.0392(5) Uani 1 1 d . . .
H45A H 0.7353 -0.2277 0.7932 0.047 Uiso 1 1 calc R . .
C46 C 0.9560(4) -0.2871(2) 0.78800(19) 0.0480(6) Uani 1 1 d . . .
H46A H 1.0035 -0.2502 0.7305 0.058 Uiso 1 1 calc R . .
H46B H 1.0517 -0.2844 0.8309 0.058 Uiso 1 1 calc R . .
C47 C 1.0705(3) 0.24337(19) 0.81850(18) 0.0387(5) Uani 1 1 d . . .
C48 C 1.1359(4) 0.3654(2) 0.8679(2) 0.0490(6) Uani 1 1 d . . .
H48A H 1.1405 0.3550 0.9343 0.074 Uiso 1 1 calc R . .
H48B H 1.0599 0.4166 0.8548 0.074 Uiso 1 1 calc R . .
H48C H 1.2496 0.4030 0.8464 0.074 Uiso 1 1 calc R . .
C49 C 1.0620(4) 0.2506(3) 0.7144(2) 0.0563(7) Uani 1 1 d . . .
H49A H 1.1762 0.2817 0.6911 0.084 Uiso 1 1 calc R . .
H49B H 0.9912 0.3045 0.6984 0.084 Uiso 1 1 calc R . .
H49C H 1.0130 0.1704 0.6866 0.084 Uiso 1 1 calc R . .
C410 C 1.3824(4) -0.0461(3) 0.9004(2) 0.0596(7) Uani 1 1 d . . .
H41A H 1.4117 0.0348 0.9294 0.089 Uiso 1 1 calc R . .
H41B H 1.4764 -0.0572 0.8624 0.089 Uiso 1 1 calc R . .
H41C H 1.3609 -0.1057 0.9480 0.089 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 O11 C14 . . . 108.21(17) y
C11 O12 C17 . . . 110.03(18) y
C12 O13 C17 . . . 108.48(17) y
C13 O14 C110 . . . 111.75(17) y
C16 O15 H15 . . . 109.5 ?
N12 N11 C15 . . . 117.5(3) y
N13 N12 N11 . . . 170.8(4) y
O12 C11 O11 . . . 111.2(2) y
O12 C11 C12 . . . 105.38(18) y
O11 C11 C12 . . . 107.44(16) y
O12 C11 H11 . . . 110.9 ?
O11 C11 H11 . . . 110.9 ?
C12 C11 H11 . . . 110.9 ?
O13 C12 C13 . . . 109.31(16) y
O13 C12 C11 . . . 104.33(18) y
C13 C12 C11 . . . 102.84(17) y
O13 C12 H12 . . . 113.2 ?
C13 C12 H12 . . . 113.2 ?
C11 C12 H12 . . . 113.2 ?
O14 C13 C14 . . . 112.54(15) y
O14 C13 C12 . . . 115.22(17) y
C14 C13 C12 . . . 101.75(16) y
O14 C13 H13 . . . 109 ?
C14 C13 H13 . . . 109 ?
C12 C13 H13 . . . 109 ?
O11 C14 C13 . . . 102.48(16) y
O11 C14 C15 . . . 106.86(18) y
C13 C14 C15 . . . 117.68(17) y
O11 C14 H14 . . . 109.8 ?
C13 C14 H14 . . . 109.8 ?
C15 C14 H14 . . . 109.8 ?
N11 C15 C16 . . . 109.4(2) y
N11 C15 C14 . . . 109.54(18) y
C16 C15 C14 . . . 111.67(19) y
N11 C15 H15A . . . 108.7 ?
C16 C15 H15A . . . 108.7 ?
C14 C15 H15A . . . 108.7 ?
O15 C16 C15 . . . 110.7(2) y
O15 C16 H16A . . . 109.5 ?
C15 C16 H16A . . . 109.5 ?
O15 C16 H16B . . . 109.5 ?
C15 C16 H16B . . . 109.5 ?
H16A C16 H16B . . . 108.1 ?
O13 C17 O12 . . . 105.43(17) y
O13 C17 C19 . . . 108.5(2) y
O12 C17 C19 . . . 109.5(2) y
O13 C17 C18 . . . 110.9(2) y
O12 C17 C18 . . . 109.2(2) y
C19 C17 C18 . . . 113.0(2) y
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 ?
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 ?
O14 C110 H11A . . . 109.5 ?
O14 C110 H11B . . . 109.5 ?
H11A C110 H11B . . . 109.5 ?
O14 C110 H11C . . . 109.5 ?
H11A C110 H11C . . . 109.5 ?
H11B C110 H11C . . . 109.5 ?
C21 O21 C24 . . . 109.62(16) y
C21 O22 C27 . . . 109.89(19) y
C22 O23 C27 . . . 108.30(18) y
C23 O24 C210 . . . 114.12(19) y
C26 O25 H25 . . . 109.5 ?
N22 N21 C25 . . . 115.7(2) y
N23 N22 N21 . . . 171.1(3) y
O22 C21 O21 . . . 111.14(19) y
O22 C21 C22 . . . 105.19(19) y
O21 C21 C22 . . . 106.99(18) y
O22 C21 H21 . . . 111.1 ?
O21 C21 H21 . . . 111.1 ?
C22 C21 H21 . . . 111.1 ?
O23 C22 C21 . . . 103.8(2) y
O23 C22 C23 . . . 108.62(17) y
C21 C22 C23 . . . 103.57(17) y
O23 C22 H22 . . . 113.3 ?
C21 C22 H22 . . . 113.3 ?
C23 C22 H22 . . . 113.3 ?
O24 C23 C24 . . . 110.17(16) y
O24 C23 C22 . . . 115.49(17) y
C24 C23 C22 . . . 101.51(18) y
O24 C23 H23 . . . 109.8 ?
C24 C23 H23 . . . 109.8 ?
C22 C23 H23 . . . 109.8 ?
O21 C24 C25 . . . 108.10(16) y
O21 C24 C23 . . . 103.89(16) y
C25 C24 C23 . . . 117.48(18) y
O21 C24 H24 . . . 109 ?
C25 C24 H24 . . . 109 ?
C23 C24 H24 . . . 109 ?
N21 C25 C26 . . . 107.76(19) y
N21 C25 C24 . . . 109.90(16) y
C26 C25 C24 . . . 111.89(17) y
N21 C25 H25A . . . 109.1 ?
C26 C25 H25A . . . 109.1 ?
C24 C25 H25A . . . 109.1 ?
O25 C26 C25 . . . 111.14(19) y
O25 C26 H26A . . . 109.4 ?
C25 C26 H26A . . . 109.4 ?
O25 C26 H26B . . . 109.4 ?
C25 C26 H26B . . . 109.4 ?
H26A C26 H26B . . . 108 ?
O23 C27 O22 . . . 104.99(18) y
O23 C27 C29 . . . 108.8(2) y
O22 C27 C29 . . . 108.8(2) y
O23 C27 C28 . . . 111.6(2) y
O22 C27 C28 . . . 109.4(2) y
C29 C27 C28 . . . 113.0(2) y
C27 C28 H28A . . . 109.5 ?
C27 C28 H28B . . . 109.5 ?
H28A C28 H28B . . . 109.5 ?
C27 C28 H28C . . . 109.5 ?
H28A C28 H28C . . . 109.5 ?
H28B C28 H28C . . . 109.5 ?
C27 C29 H29A . . . 109.5 ?
C27 C29 H29B . . . 109.5 ?
H29A C29 H29B . . . 109.5 ?
C27 C29 H29C . . . 109.5 ?
H29A C29 H29C . . . 109.5 ?
H29B C29 H29C . . . 109.5 ?
O24 C210 H21A . . . 109.5 ?
O24 C210 H21B . . . 109.5 ?
H21A C210 H21B . . . 109.5 ?
O24 C210 H21C . . . 109.5 ?
H21A C210 H21C . . . 109.5 ?
H21B C210 H21C . . . 109.5 ?
C31 O31 C34 . . . 108.59(17) y
C31 O32 C37 . . . 109.05(18) y
C32 O33 C37 . . . 107.33(18) y
C33 O34 C310 . . . 114.4(2) y
C36 O35 H35 . . . 109.5 ?
N32 N31 C35 . . . 116.3(2) y
N33 N32 N31 . . . 173.3(4) y
O32 C31 O31 . . . 111.08(18) y
O32 C31 C32 . . . 105.4(2) y
O31 C31 C32 . . . 106.56(18) y
O32 C31 H31 . . . 111.2 ?
O31 C31 H31 . . . 111.2 ?
C32 C31 H31 . . . 111.2 ?
O33 C32 C33 . . . 109.11(17) y
O33 C32 C31 . . . 104.02(19) y
C33 C32 C31 . . . 103.55(18) y
O33 C32 H32 . . . 113.1 ?
C33 C32 H32 . . . 113.1 ?
C31 C32 H32 . . . 113.1 ?
O34 C33 C34 . . . 110.73(17) y
O34 C33 C32 . . . 115.74(19) y
C34 C33 C32 . . . 101.02(17) y
O34 C33 H33 . . . 109.7 ?
C34 C33 H33 . . . 109.7 ?
C32 C33 H33 . . . 109.7 ?
O31 C34 C35 . . . 108.85(18) y
O31 C34 C33 . . . 103.09(16) y
C35 C34 C33 . . . 118.27(17) y
O31 C34 H34 . . . 108.7 ?
C35 C34 H34 . . . 108.7 ?
C33 C34 H34 . . . 108.7 ?
N31 C35 C36 . . . 109.8(2) y
N31 C35 C34 . . . 109.74(17) y
C36 C35 C34 . . . 111.7(2) y
N31 C35 H35A . . . 108.5 ?
C36 C35 H35A . . . 108.5 ?
C34 C35 H35A . . . 108.5 ?
O35 C36 C35 . . . 109.9(2) y
O35 C36 H36A . . . 109.7 ?
C35 C36 H36A . . . 109.7 ?
O35 C36 H36B . . . 109.7 ?
C35 C36 H36B . . . 109.7 ?
H36A C36 H36B . . . 108.2 ?
O33 C37 O32 . . . 104.99(18) y
O33 C37 C39 . . . 109.4(2) y
O32 C37 C39 . . . 109.3(2) y
O33 C37 C38 . . . 110.4(2) y
O32 C37 C38 . . . 109.7(2) y
C39 C37 C38 . . . 112.8(2) y
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 ?
C37 C39 H39A . . . 109.5 ?
C37 C39 H39B . . . 109.5 ?
H39A C39 H39B . . . 109.5 ?
C37 C39 H39C . . . 109.5 ?
H39A C39 H39C . . . 109.5 ?
H39B C39 H39C . . . 109.5 ?
O34 C310 H31A . . . 109.5 ?
O34 C310 H31B . . . 109.5 ?
H31A C310 H31B . . . 109.5 ?
O34 C310 H31C . . . 109.5 ?
H31A C310 H31C . . . 109.5 ?
H31B C310 H31C . . . 109.5 ?
C41 O41 C44 . . . 108.30(16) y
C41 O42 C47 . . . 110.01(18) y
C47 O43 C42 . . . 109.06(17) y
C43 O44 C410 . . . 112.5(2) y
C46 O45 H45 . . . 109.5 ?
N42 N41 C45 . . . 116.3(2) y
N43 N42 N41 . . . 173.1(4) y
O42 C41 O41 . . . 111.1(2) y
O42 C41 C42 . . . 105.84(17) y
O41 C41 C42 . . . 107.60(18) y
O42 C41 H41 . . . 110.7 ?
O41 C41 H41 . . . 110.7 ?
C42 C41 H41 . . . 110.7 ?
O43 C42 C43 . . . 109.19(17) y
O43 C42 C41 . . . 103.96(17) y
C43 C42 C41 . . . 103.22(16) y
O43 C42 H42 . . . 113.2 ?
C43 C42 H42 . . . 113.2 ?
C41 C42 H42 . . . 113.2 ?
O44 C43 C44 . . . 110.95(16) y
O44 C43 C42 . . . 115.11(17) y
C44 C43 C42 . . . 101.53(17) y
O44 C43 H43 . . . 109.6 ?
C44 C43 H43 . . . 109.6 ?
C42 C43 H43 . . . 109.6 ?
O41 C44 C45 . . . 107.71(18) y
O41 C44 C43 . . . 103.31(17) y
C45 C44 C43 . . . 116.83(18) y
O41 C44 H44 . . . 109.6 ?
C45 C44 H44 . . . 109.6 ?
C43 C44 H44 . . . 109.6 ?
N41 C45 C46 . . . 106.4(2) y
N41 C45 C44 . . . 110.10(18) y
C46 C45 C44 . . . 111.6(2) y
N41 C45 H45A . . . 109.6 ?
C46 C45 H45A . . . 109.6 ?
C44 C45 H45A . . . 109.6 ?
O45 C46 C45 . . . 112.8(2) y
O45 C46 H46A . . . 109 ?
C45 C46 H46A . . . 109 ?
O45 C46 H46B . . . 109 ?
C45 C46 H46B . . . 109 ?
H46A C46 H46B . . . 107.8 ?
O43 C47 O42 . . . 105.55(17) y
O43 C47 C48 . . . 110.8(2) y
O42 C47 C48 . . . 108.7(2) y
O43 C47 C49 . . . 108.4(2) y
O42 C47 C49 . . . 110.0(2) y
C48 C47 C49 . . . 113.1(2) y
C47 C48 H48A . . . 109.5 ?
C47 C48 H48B . . . 109.5 ?
H48A C48 H48B . . . 109.5 ?
C47 C48 H48C . . . 109.5 ?
H48A C48 H48C . . . 109.5 ?
H48B C48 H48C . . . 109.5 ?
C47 C49 H49A . . . 109.5 ?
C47 C49 H49B . . . 109.5 ?
H49A C49 H49B . . . 109.5 ?
C47 C49 H49C . . . 109.5 ?
H49A C49 H49C . . . 109.5 ?
H49B C49 H49C . . . 109.5 ?
O44 C410 H41A . . . 109.5 ?
O44 C410 H41B . . . 109.5 ?
H41A C410 H41B . . . 109.5 ?
O44 C410 H41C . . . 109.5 ?
H41A C410 H41C . . . 109.5 ?
H41B C410 H41C . . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11 C11 . . 1.410(3) y
O11 C14 . . 1.436(2) y
O12 C11 . . 1.405(3) y
O12 C17 . . 1.438(3) y
O13 C12 . . 1.422(3) y
O13 C17 . . 1.423(3) y
O14 C13 . . 1.408(2) y
O14 C110 . . 1.419(3) y
O15 C16 . . 1.423(3) y
O15 H15 . . 0.83 ?
N11 N12 . . 1.216(3) y
N11 C15 . . 1.486(3) y
N12 N13 . . 1.128(4) y
C11 C12 . . 1.534(3) y
C11 H11 . . 0.99 ?
C12 C13 . . 1.529(3) y
C12 H12 . . 0.99 ?
C13 C14 . . 1.524(3) y
C13 H13 . . 0.99 ?
C14 C15 . . 1.528(3) y
C14 H14 . . 0.99 ?
C15 C16 . . 1.506(3) y
C15 H15a . . 0.99 ?
C16 H16a . . 0.98 ?
C16 H16b . . 0.98 ?
C17 C19 . . 1.501(4) y
C17 C18 . . 1.518(3) y
C18 H18a . . 0.97 ?
C18 H18b . . 0.97 ?
C18 H18c . . 0.97 ?
C19 H19a . . 0.97 ?
C19 H19b . . 0.97 ?
C19 H19c . . 0.97 ?
C110 H11a . . 0.97 ?
C110 H11b . . 0.97 ?
C110 H11c . . 0.97 ?
O21 C21 . . 1.415(3) y
O21 C24 . . 1.437(3) y
O22 C21 . . 1.404(3) y
O22 C27 . . 1.445(3) y
O23 C22 . . 1.415(3) y
O23 C27 . . 1.423(3) y
O24 C23 . . 1.407(3) y
O24 C210 . . 1.411(3) y
O25 C26 . . 1.425(3) y
O25 H25 . . 0.83 ?
N21 N22 . . 1.226(3) y
N21 C25 . . 1.493(3) y
N22 N23 . . 1.110(4) y
C21 C22 . . 1.533(3) y
C21 H21 . . 0.99 ?
C22 C23 . . 1.536(3) y
C22 H22 . . 0.99 ?
C23 C24 . . 1.521(3) y
C23 H23 . . 0.99 ?
C24 C25 . . 1.517(3) y
C24 H24 . . 0.99 ?
C25 C26 . . 1.508(3) y
C25 H25a . . 0.99 ?
C26 H26a . . 0.98 ?
C26 H26b . . 0.98 ?
C27 C29 . . 1.511(4) y
C27 C28 . . 1.517(3) y
C28 H28a . . 0.97 ?
C28 H28b . . 0.97 ?
C28 H28c . . 0.97 ?
C29 H29a . . 0.97 ?
C29 H29b . . 0.97 ?
C29 H29c . . 0.97 ?
C210 H21a . . 0.97 ?
C210 H21b . . 0.97 ?
C210 H21c . . 0.97 ?
O31 C31 . . 1.416(3) y
O31 C34 . . 1.430(3) y
O32 C31 . . 1.406(3) y
O32 C37 . . 1.440(3) y
O33 C32 . . 1.420(3) y
O33 C37 . . 1.429(3) y
O34 C33 . . 1.401(3) y
O34 C310 . . 1.410(3) y
O35 C36 . . 1.430(3) y
O35 H35 . . 0.83 ?
N31 N32 . . 1.212(4) y
N31 C35 . . 1.478(3) y
N32 N33 . . 1.135(4) y
C31 C32 . . 1.540(3) y
C31 H31 . . 0.99 ?
C32 C33 . . 1.532(3) y
C32 H32 . . 0.99 ?
C33 C34 . . 1.526(3) y
C33 H33 . . 0.99 ?
C34 C35 . . 1.514(3) y
C34 H34 . . 0.99 ?
C35 C36 . . 1.508(3) y
C35 H35a . . 0.99 ?
C36 H36a . . 0.98 ?
C36 H36b . . 0.98 ?
C37 C39 . . 1.495(4) y
C37 C38 . . 1.524(3) y
C38 H38a . . 0.97 ?
C38 H38b . . 0.97 ?
C38 H38c . . 0.97 ?
C39 H39a . . 0.97 ?
C39 H39b . . 0.97 ?
C39 H39c . . 0.97 ?
C310 H31a . . 0.97 ?
C310 H31b . . 0.97 ?
C310 H31c . . 0.97 ?
O41 C41 . . 1.408(3) y
O41 C44 . . 1.431(3) y
O42 C41 . . 1.404(3) y
O42 C47 . . 1.441(3) y
O43 C47 . . 1.421(3) y
O43 C42 . . 1.426(3) y
O44 C43 . . 1.408(3) y
O44 C410 . . 1.409(3) y
O45 C46 . . 1.417(3) y
O45 H45 . . 0.83 ?
N41 N42 . . 1.218(3) y
N41 C45 . . 1.490(3) y
N42 N43 . . 1.137(4) y
C41 C42 . . 1.533(3) y
C41 H41 . . 0.99 ?
C42 C43 . . 1.530(3) y
C42 H42 . . 0.99 ?
C43 C44 . . 1.527(3) y
C43 H43 . . 0.99 ?
C44 C45 . . 1.526(3) y
C44 H44 . . 0.99 ?
C45 C46 . . 1.507(4) y
C45 H45a . . 0.99 ?
C46 H46a . . 0.98 ?
C46 H46b . . 0.98 ?
C47 C48 . . 1.507(3) y
C47 C49 . . 1.507(4) y
C48 H48a . . 0.97 ?
C48 H48b . . 0.97 ?
C48 H48c . . 0.97 ?
C49 H49a . . 0.97 ?
C49 H49b . . 0.97 ?
C49 H49c . . 0.97 ?
C410 H41a . . 0.97 ?
C410 H41b . . 0.97 ?
C410 H41c . . 0.97 ?
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
O15 H15 O35 0.83 1.91 2.711(3) 162.2 1_565
O25 H25 O15 0.83 1.91 2.730(3) 171.4 1_544
O35 H35 O45 0.83 1.86 2.680(3) 168.8 1_565
O45 H45 O25 0.83 1.99 2.722(3) 146.6 1_546
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C15 N11 N12 N13 . . . . 172(2) y
C17 O12 C11 O11 . . . . -119.5(2) y
C17 O12 C11 C12 . . . . -3.4(2) y
C14 O11 C11 O12 . . . . 95.7(2) y
C14 O11 C11 C12 . . . . -19.1(2) y
C17 O13 C12 C13 . . . . 132.9(2) y
C17 O13 C12 C11 . . . . 23.4(2) y
O12 C11 C12 O13 . . . . -12.1(2) y
O11 C11 C12 O13 . . . . 106.57(19) y
O12 C11 C12 C13 . . . . -126.20(18) y
O11 C11 C12 C13 . . . . -7.5(2) y
C110 O14 C13 C14 . . . . -173.18(18) y
C110 O14 C13 C12 . . . . 70.8(2) y
O13 C12 C13 O14 . . . . 40.8(2) y
C11 C12 C13 O14 . . . . 151.19(17) y
O13 C12 C13 C14 . . . . -81.3(2) y
C11 C12 C13 C14 . . . . 29.1(2) y
C11 O11 C14 C13 . . . . 38.0(2) y
C11 O11 C14 C15 . . . . 162.35(18) y
O14 C13 C14 O11 . . . . -164.85(15) y
C12 C13 C14 O11 . . . . -40.97(19) y
O14 C13 C14 C15 . . . . 78.3(2) y
C12 C13 C14 C15 . . . . -157.82(17) y
N12 N11 C15 C16 . . . . -102.4(3) y
N12 N11 C15 C14 . . . . 134.9(3) y
O11 C14 C15 N11 . . . . -77.2(2) y
C13 C14 C15 N11 . . . . 37.3(3) y
O11 C14 C15 C16 . . . . 161.5(2) y
C13 C14 C15 C16 . . . . -84.0(2) y
N11 C15 C16 O15 . . . . 59.3(3) y
C14 C15 C16 O15 . . . . -179.3(2) y
C12 O13 C17 O12 . . . . -25.8(2) y
C12 O13 C17 C19 . . . . -143.1(2) y
C12 O13 C17 C18 . . . . 92.3(2) y
C11 O12 C17 O13 . . . . 17.7(3) y
C11 O12 C17 C19 . . . . 134.2(2) y
C11 O12 C17 C18 . . . . -101.5(2) y
C25 N21 N22 N23 . . . . 171(2) y
C27 O22 C21 O21 . . . . -114.9(2) y
C27 O22 C21 C22 . . . . 0.6(2) y
C24 O21 C21 O22 . . . . 101.9(2) y
C24 O21 C21 C22 . . . . -12.4(2) y
C27 O23 C22 C21 . . . . 27.5(2) y
C27 O23 C22 C23 . . . . 137.24(18) y
O22 C21 C22 O23 . . . . -16.9(2) y
O21 C21 C22 O23 . . . . 101.3(2) y
O22 C21 C22 C23 . . . . -130.38(18) y
O21 C21 C22 C23 . . . . -12.1(2) y
C210 O24 C23 C24 . . . . -169.7(2) y
C210 O24 C23 C22 . . . . 76.0(3) y
O23 C22 C23 O24 . . . . 39.3(2) y
C21 C22 C23 O24 . . . . 149.18(18) y
O23 C22 C23 C24 . . . . -79.88(19) y
C21 C22 C23 C24 . . . . 30.0(2) y
C21 O21 C24 C25 . . . . 157.72(18) y
C21 O21 C24 C23 . . . . 32.2(2) y
O24 C23 C24 O21 . . . . -160.77(17) y
C22 C23 C24 O21 . . . . -37.90(19) y
O24 C23 C24 C25 . . . . 79.9(2) y
C22 C23 C24 C25 . . . . -157.20(17) y
N22 N21 C25 C26 . . . . -133.8(2) y
N22 N21 C25 C24 . . . . 104.0(3) y
O21 C24 C25 N21 . . . . -60.2(2) y
C23 C24 C25 N21 . . . . 56.8(2) y
O21 C24 C25 C26 . . . . -179.92(17) y
C23 C24 C25 C26 . . . . -62.9(2) y
N21 C25 C26 O25 . . . . 73.7(2) y
C24 C25 C26 O25 . . . . -165.37(18) y
C22 O23 C27 O22 . . . . -27.5(2) y
C22 O23 C27 C29 . . . . -143.9(2) y
C22 O23 C27 C28 . . . . 90.9(2) y
C21 O22 C27 O23 . . . . 16.0(2) y
C21 O22 C27 C29 . . . . 132.3(2) y
C21 O22 C27 C28 . . . . -103.9(2) y
C35 N31 N32 N33 . . . . 177(4) y
C37 O32 C31 O31 . . . . -122.0(2) y
C37 O32 C31 C32 . . . . -6.9(2) y
C34 O31 C31 O32 . . . . 95.5(2) y
C34 O31 C31 C32 . . . . -18.8(2) y
C37 O33 C32 C33 . . . . 136.61(18) y
C37 O33 C32 C31 . . . . 26.6(2) y
O32 C31 C32 O33 . . . . -12.0(2) y
O31 C31 C32 O33 . . . . 106.1(2) y
O32 C31 C32 C33 . . . . -126.02(18) y
O31 C31 C32 C33 . . . . -7.9(2) y
C310 O34 C33 C34 . . . . -170.0(2) y
C310 O34 C33 C32 . . . . 75.9(3) y
O33 C32 C33 O34 . . . . 38.4(2) y
C31 C32 C33 O34 . . . . 148.76(18) y
O33 C32 C33 C34 . . . . -81.2(2) y
C31 C32 C33 C34 . . . . 29.1(2) y
C31 O31 C34 C35 . . . . 164.42(17) y
C31 O31 C34 C33 . . . . 38.0(2) y
O34 C33 C34 O31 . . . . -163.98(17) y
C32 C33 C34 O31 . . . . -40.8(2) y
O34 C33 C34 C35 . . . . 75.9(2) y
C32 C33 C34 C35 . . . . -160.94(19) y
N32 N31 C35 C36 . . . . -89.2(3) y
N32 N31 C35 C34 . . . . 147.6(3) y
O31 C34 C35 N31 . . . . -69.3(2) y
C33 C34 C35 N31 . . . . 47.8(3) y
O31 C34 C35 C36 . . . . 168.7(2) y
C33 C34 C35 C36 . . . . -74.2(3) y
N31 C35 C36 O35 . . . . 70.7(3) y
C34 C35 C36 O35 . . . . -167.3(2) y
C32 O33 C37 O32 . . . . -31.4(2) y
C32 O33 C37 C39 . . . . -148.5(2) y
C32 O33 C37 C38 . . . . 86.8(2) y
C31 O32 C37 O33 . . . . 23.3(2) y
C31 O32 C37 C39 . . . . 140.6(2) y
C31 O32 C37 C38 . . . . -95.3(2) y
C45 N41 N42 N43 . . . . 170(3) y
C47 O42 C41 O41 . . . . -118.7(2) y
C47 O42 C41 C42 . . . . -2.2(2) y
C44 O41 C41 O42 . . . . 96.9(2) y
C44 O41 C41 C42 . . . . -18.5(2) y
C47 O43 C42 C43 . . . . 132.03(19) y
C47 O43 C42 C41 . . . . 22.4(2) y
O42 C41 C42 O43 . . . . -12.1(2) y
O41 C41 C42 O43 . . . . 106.73(19) y
O42 C41 C42 C43 . . . . -126.13(18) y
O41 C41 C42 C43 . . . . -7.3(2) y
C410 O44 C43 C44 . . . . -169.6(2) y
C410 O44 C43 C42 . . . . 75.8(2) y
O43 C42 C43 O44 . . . . 37.7(2) y
C41 C42 C43 O44 . . . . 147.84(17) y
O43 C42 C43 C44 . . . . -82.2(2) y
C41 C42 C43 C44 . . . . 27.9(2) y
C41 O41 C44 C45 . . . . 161.03(18) y
C41 O41 C44 C43 . . . . 36.8(2) y
O44 C43 C44 O41 . . . . -162.34(16) y
C42 C43 C44 O41 . . . . -39.53(19) y
O44 C43 C44 C45 . . . . 79.6(2) y
C42 C43 C44 C45 . . . . -157.56(19) y
N42 N41 C45 C46 . . . . -132.0(2) y
N42 N41 C45 C44 . . . . 106.9(3) y
O41 C44 C45 N41 . . . . -58.3(2) y
C43 C44 C45 N41 . . . . 57.3(3) y
O41 C44 C45 C46 . . . . -176.23(19) y
C43 C44 C45 C46 . . . . -60.6(3) y
N41 C45 C46 O45 . . . . 69.7(3) y
C44 C45 C46 O45 . . . . -170.1(2) y
C42 O43 C47 O42 . . . . -24.1(2) y
C42 O43 C47 C48 . . . . 93.4(2) y
C42 O43 C47 C49 . . . . -141.9(2) y
C41 O42 C47 O43 . . . . 15.8(3) y
C41 O42 C47 C48 . . . . -103.1(2) y
C41 O42 C47 C49 . . . . 132.5(2) y
