#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:12:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178425 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/46/4024618.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_4024618
loop_
_publ_author_name
'Carlos Saavedra'
'Rosendo Hernández'
'Alicia Boto'
'Eleuterio Álvarez'
_publ_section_title
;
Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids.
Preparation of α,β-Peptide Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4655
_journal_page_last               4665
_journal_paper_doi               10.1021/jo9004487
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C31 H40 I N3 O5'
_chemical_formula_sum            'C31 H40 I N3 O5'
_chemical_formula_weight         661.56
_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                95.264(4)
_cell_angle_beta                 90.527(4)
_cell_angle_gamma                91.967(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8375(13)
_cell_length_b                   10.8487(14)
_cell_length_c                   14.9223(18)
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.43
_cell_volume                     1584.8(3)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42926
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.953
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     743
_refine_ls_number_reflns         14751
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1371P)²+0.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                12504
_reflns_number_total             14751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9004487_si_017.cif
_cod_data_source_block           113
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4024618
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
I1 I 0.22645(5) 1.50184(4) -0.10057(3) 0.03814(11) Uani 1 1 d . . .
O1 O 0.1595(5) 0.7798(5) 0.2582(4) 0.0442(12) Uani 1 1 d . . .
O2 O -0.0330(5) 0.8190(5) 0.3323(4) 0.0411(11) Uani 1 1 d . . .
O3 O 0.6669(4) 0.8392(4) 0.1720(3) 0.0325(9) Uani 1 1 d . . .
O4 O 0.3254(5) 1.0029(4) 0.1554(3) 0.0321(9) Uani 1 1 d . . .
O1' O 0.3224(5) 0.9199(5) 0.4868(3) 0.0390(10) Uani 1 1 d . . .
N1 N 0.2906(5) 0.9830(5) 0.3494(4) 0.0328(10) Uani 1 1 d D . .
H1N H 0.324(9) 0.994(8) 0.295(3) 0.039 Uiso 1 1 d D . .
N2 N 0.4703(5) 0.8004(4) 0.2430(3) 0.0244(8) Uani 1 1 d D . .
H2N H 0.381(3) 0.782(7) 0.238(5) 0.029 Uiso 1 1 d D . .
N1" N 0.4515(5) 0.9250(5) 0.0407(4) 0.0278(10) Uani 1 1 d . . .
C1 C 0.0936(6) 0.8466(6) 0.3099(4) 0.0325(12) Uani 1 1 d . . .
C2 C 0.1422(6) 0.9731(6) 0.3531(4) 0.0310(11) Uani 1 1 d . . .
H2 H 0.1158 0.9788 0.4179 0.037 Uiso 1 1 calc R . .
C3 C 0.0752(7) 1.0773(6) 0.3097(5) 0.0357(13) Uani 1 1 d . . .
H3A H -0.0246 1.0663 0.3150 0.043 Uiso 1 1 calc R . .
H3B H 0.0967 1.0697 0.2448 0.043 Uiso 1 1 calc R . .
C4 C 0.1172(11) 1.2074(8) 0.3493(6) 0.058(2) Uani 1 1 d . . .
H4 H 0.2161 1.2207 0.3369 0.069 Uiso 1 1 calc R . .
C5 C 0.100(2) 1.2275(11) 0.4469(8) 0.110(6) Uani 1 1 d . . .
H5A H 0.0068 1.2018 0.4621 0.094 Uiso 1 1 calc R . .
H5B H 0.1154 1.3155 0.4666 0.094 Uiso 1 1 calc R . .
H5C H 0.1647 1.1785 0.4772 0.094 Uiso 1 1 calc R . .
C6 C 0.0402(11) 1.3015(8) 0.3013(7) 0.060(2) Uani 1 1 d . . .
H6A H -0.0576 1.2891 0.3107 0.090 Uiso 1 1 calc R . .
H6B H 0.0592 1.2907 0.2368 0.090 Uiso 1 1 calc R . .
H6C H 0.0693 1.3853 0.3256 0.090 Uiso 1 1 calc R . .
C7 C -0.0949(7) 0.7033(7) 0.2944(5) 0.0417(15) Uani 1 1 d . . .
H7A H -0.1636 0.7195 0.2493 0.063 Uiso 1 1 calc R . .
H7B H -0.1382 0.6604 0.3422 0.063 Uiso 1 1 calc R . .
H7C H -0.0250 0.6514 0.2658 0.063 Uiso 1 1 calc R . .
C8 C 0.5430(6) 0.8187(5) 0.1704(4) 0.0255(10) Uani 1 1 d . . .
C9 C 0.3751(6) 1.0136(5) 0.0814(4) 0.0265(10) Uani 1 1 d . . .
C10 C 0.3456(6) 1.1260(5) 0.0331(4) 0.0276(10) Uani 1 1 d . . .
C11 C 0.4436(6) 1.1936(6) -0.0112(4) 0.0320(11) Uani 1 1 d . . .
H11 H 0.5333 1.1641 -0.0164 0.038 Uiso 1 1 calc R . .
C12 C 0.4133(7) 1.3019(6) -0.0474(5) 0.0376(13) Uani 1 1 d . . .
H12 H 0.4814 1.3484 -0.0758 0.045 Uiso 1 1 calc R . .
C13 C 0.2793(6) 1.3416(6) -0.0414(4) 0.0317(11) Uani 1 1 d . . .
C14 C 0.1802(6) 1.2772(6) 0.0026(5) 0.0335(12) Uani 1 1 d . . .
H14 H 0.0899 1.3055 0.0063 0.040 Uiso 1 1 calc R . .
C15 C 0.2148(6) 1.1705(6) 0.0412(4) 0.0294(11) Uani 1 1 d . . .
H15 H 0.1485 1.1274 0.0735 0.035 Uiso 1 1 calc R . .
C1' C 0.3694(6) 0.9455(5) 0.4140(4) 0.0291(11) Uani 1 1 d . . .
C2' C 0.5191(6) 0.9256(5) 0.3921(4) 0.0292(11) Uani 1 1 d . . .
C3' C 0.5273(6) 0.7973(5) 0.3328(4) 0.0277(10) Uani 1 1 d . . .
H3' H 0.6255 0.7778 0.3264 0.033 Uiso 1 1 calc R . .
C4' C 0.4565(7) 0.6917(6) 0.3786(4) 0.0349(12) Uani 1 1 d . . .
H4'1 H 0.4957 0.6902 0.4398 0.042 Uiso 1 1 calc R . .
H4'2 H 0.3588 0.7090 0.3849 0.042 Uiso 1 1 calc R . .
C5' C 0.4700(7) 0.5652(6) 0.3278(4) 0.0322(11) Uani 1 1 d . . .
C6' C 0.3721(7) 0.5194(7) 0.2644(5) 0.0412(14) Uani 1 1 d . . .
H6' H 0.2985 0.5697 0.2515 0.049 Uiso 1 1 calc R . .
C7' C 0.3794(9) 0.4016(8) 0.2194(6) 0.0513(19) Uani 1 1 d . . .
H7' H 0.3122 0.3716 0.1759 0.062 Uiso 1 1 calc R . .
C8' C 0.4866(9) 0.3295(7) 0.2394(5) 0.0431(15) Uani 1 1 d . . .
H8' H 0.4922 0.2484 0.2100 0.052 Uiso 1 1 calc R . .
C9' C 0.5867(7) 0.3738(7) 0.3021(5) 0.0395(14) Uani 1 1 d . . .
H9' H 0.6598 0.3231 0.3151 0.047 Uiso 1 1 calc R . .
C10' C 0.5791(7) 0.4924(6) 0.3454(5) 0.0346(12) Uani 1 1 d . . .
H10' H 0.6484 0.5237 0.3869 0.042 Uiso 1 1 calc R . .
C11' C 0.5792(7) 1.0322(6) 0.3388(5) 0.0350(12) Uani 1 1 d . . .
H11A H 0.5219 1.0404 0.2858 0.053 Uiso 1 1 calc R . .
H11B H 0.6717 1.0128 0.3198 0.053 Uiso 1 1 calc R . .
H11C H 0.5815 1.1102 0.3776 0.053 Uiso 1 1 calc R . .
C12' C 0.6030(7) 0.9231(7) 0.4785(5) 0.0383(14) Uani 1 1 d . . .
H12A H 0.6041 1.0051 0.5121 0.057 Uiso 1 1 calc R . .
H12B H 0.6964 0.9011 0.4633 0.057 Uiso 1 1 calc R . .
H12C H 0.5626 0.8616 0.5154 0.057 Uiso 1 1 calc R . .
C2" C 0.4616(6) 0.8062(5) 0.0819(4) 0.0259(11) Uani 1 1 d . . .
H2" H 0.3682 0.7713 0.0922 0.031 Uiso 1 1 calc R . .
C3" C 0.5327(7) 0.7214(6) 0.0100(4) 0.0328(13) Uani 1 1 d . . .
H3"1 H 0.4996 0.6343 0.0107 0.039 Uiso 1 1 calc R . .
H3"2 H 0.6326 0.7260 0.0194 0.039 Uiso 1 1 calc R . .
C4" C 0.4921(8) 0.7748(6) -0.0801(5) 0.0362(14) Uani 1 1 d . . .
H4"1 H 0.5577 0.7521 -0.1283 0.043 Uiso 1 1 calc R . .
H4"2 H 0.3996 0.7454 -0.1004 0.043 Uiso 1 1 calc R . .
C5" C 0.4978(7) 0.9132(6) -0.0535(4) 0.0333(12) Uani 1 1 d . . .
H5"1 H 0.5917 0.9480 -0.0578 0.040 Uiso 1 1 calc R . .
H5"2 H 0.4369 0.9565 -0.0924 0.040 Uiso 1 1 calc R . .
I21 I 0.76772(4) 0.10770(4) 1.12595(3) 0.03451(10) Uani 1 1 d . . .
O21 O 0.6692(5) 0.7803(6) 0.7009(4) 0.0474(12) Uani 1 1 d . . .
O22 O 0.4586(6) 0.7145(8) 0.6616(5) 0.0670(19) Uani 1 1 d . . .
O23 O 1.1388(4) 0.7349(4) 0.8207(3) 0.0325(9) Uani 1 1 d . . .
O24 O 0.8079(5) 0.5756(5) 0.8351(3) 0.0393(10) Uani 1 1 d . . .
O21' O 0.8065(6) 0.6274(7) 0.4989(4) 0.0559(16) Uani 1 1 d . . .
N21 N 0.7776(6) 0.5599(6) 0.6368(4) 0.0392(12) Uani 1 1 d D . .
H21N H 0.785(10) 0.570(9) 0.6976(15) 0.047 Uiso 1 1 d D . .
N22 N 0.9621(5) 0.7650(4) 0.7270(3) 0.0241(8) Uani 1 1 d D . .
H22N H 0.871(2) 0.774(7) 0.723(5) 0.029 Uiso 1 1 d D . .
N21" N 0.9106(5) 0.6962(5) 0.9480(3) 0.0267(9) Uani 1 1 d . . .
C21 C 0.5924(7) 0.6984(8) 0.6679(5) 0.0419(15) Uani 1 1 d . . .
C22 C 0.6292(7) 0.5714(8) 0.6332(4) 0.0430(16) Uani 1 1 d . . .
H22 H 0.5985 0.5567 0.5689 0.052 Uiso 1 1 calc R . .
C23 C 0.5624(8) 0.4703(9) 0.6859(5) 0.052(2) Uani 1 1 d . . .
H23A H 0.6034 0.4773 0.7470 0.063 Uiso 1 1 calc R . .
H23B H 0.4647 0.4877 0.6926 0.063 Uiso 1 1 calc R . .
C24 C 0.5732(13) 0.3412(11) 0.6466(8) 0.069(3) Uani 1 1 d . . .
H24 H 0.6687 0.3273 0.6267 0.083 Uiso 1 1 calc R . .
C25 C 0.470(3) 0.3215(16) 0.5589(11) 0.125(8) Uani 1 1 d . . .
H25A H 0.3815 0.2884 0.5773 0.128 Uiso 1 1 calc R . .
H25B H 0.5086 0.2631 0.5128 0.128 Uiso 1 1 calc R . .
H25C H 0.4579 0.4011 0.5343 0.128 Uiso 1 1 calc R . .
C26 C 0.5317(14) 0.2455(13) 0.7098(10) 0.084(4) Uani 1 1 d . . .
H26A H 0.5947 0.2514 0.7614 0.127 Uiso 1 1 calc R . .
H26B H 0.5343 0.1626 0.6779 0.127 Uiso 1 1 calc R . .
H26C H 0.4392 0.2606 0.7309 0.127 Uiso 1 1 calc R . .
C27 C 0.4092(8) 0.8353(11) 0.6918(8) 0.066(3) Uani 1 1 d . . .
H27A H 0.4831 0.8861 0.7225 0.099 Uiso 1 1 calc R . .
H27B H 0.3340 0.8259 0.7336 0.099 Uiso 1 1 calc R . .
H27C H 0.3771 0.8758 0.6399 0.099 Uiso 1 1 calc R . .
C28 C 1.0199(5) 0.7606(5) 0.8077(4) 0.0232(9) Uani 1 1 d . . .
C29 C 0.8496(6) 0.5893(6) 0.9150(4) 0.0302(11) Uani 1 1 d . . .
C30 C 0.8325(6) 0.4823(6) 0.9705(4) 0.0281(10) Uani 1 1 d . . .
C31 C 0.8121(8) 0.4929(6) 1.0632(4) 0.0360(13) Uani 1 1 d . . .
H31 H 0.8096 0.5722 1.0957 0.043 Uiso 1 1 calc R . .
C32 C 0.7953(7) 0.3857(6) 1.1079(4) 0.0342(12) Uani 1 1 d . . .
H32 H 0.7814 0.3929 1.1711 0.041 Uiso 1 1 calc R . .
C33 C 0.7987(6) 0.2695(6) 1.0615(4) 0.0286(11) Uani 1 1 d . . .
C34 C 0.8124(6) 0.2586(6) 0.9677(4) 0.0295(11) Uani 1 1 d . . .
H34 H 0.8091 0.1794 0.9346 0.035 Uiso 1 1 calc R . .
C35 C 0.8309(7) 0.3646(6) 0.9245(4) 0.0322(12) Uani 1 1 d . . .
H35 H 0.8429 0.3572 0.8611 0.039 Uiso 1 1 calc R . .
C21' C 0.8572(7) 0.6027(6) 0.5703(4) 0.0348(13) Uani 1 1 d . . .
C22' C 1.0102(7) 0.6191(6) 0.5927(4) 0.0326(12) Uani 1 1 d . . .
C23' C 1.0341(6) 0.7513(5) 0.6421(4) 0.0266(10) Uani 1 1 d . . .
H23' H 1.1334 0.7615 0.6567 0.032 Uiso 1 1 calc R . .
C24' C 0.9976(8) 0.8570(6) 0.5873(5) 0.0385(14) Uani 1 1 d . . .
H24A H 1.0595 0.8577 0.5354 0.046 Uiso 1 1 calc R . .
H24B H 0.9038 0.8416 0.5632 0.046 Uiso 1 1 calc R . .
C25' C 1.0062(7) 0.9828(6) 0.6398(4) 0.0344(12) Uani 1 1 d . . .
C26' C 0.8883(9) 1.0367(9) 0.6736(7) 0.060(2) Uani 1 1 d . . .
H26' H 0.8021 0.9970 0.6596 0.072 Uiso 1 1 calc R . .
C27' C 0.8960(10) 1.1478(11) 0.7274(9) 0.072(3) Uani 1 1 d . . .
H27' H 0.8158 1.1814 0.7530 0.086 Uiso 1 1 calc R . .
C28' C 1.0238(10) 1.2116(8) 0.7443(8) 0.061(2) Uani 1 1 d . . .
H28' H 1.0302 1.2916 0.7762 0.073 Uiso 1 1 calc R . .
C29' C 1.1352(11) 1.1537(10) 0.7131(12) 0.096(5) Uani 1 1 d . . .
H29' H 1.2223 1.1902 0.7290 0.095 Uiso 1 1 calc R . .
C30' C 1.1278(10) 1.0430(9) 0.6587(11) 0.079(4) Uani 1 1 d . . .
H30' H 1.2087 1.0088 0.6344 0.095 Uiso 1 1 calc R . .
C31' C 1.0890(9) 0.6118(7) 0.5047(5) 0.0442(16) Uani 1 1 d . . .
H31A H 1.1839 0.6390 0.5171 0.066 Uiso 1 1 calc R . .
H31B H 1.0481 0.6657 0.4634 0.066 Uiso 1 1 calc R . .
H31C H 1.0857 0.5262 0.4772 0.066 Uiso 1 1 calc R . .
C32' C 1.0610(8) 0.5215(6) 0.6506(5) 0.0395(14) Uani 1 1 d . . .
H32A H 1.0194 0.5324 0.7101 0.059 Uiso 1 1 calc R . .
H32B H 1.1601 0.5304 0.6572 0.059 Uiso 1 1 calc R . .
H32C H 1.0361 0.4388 0.6219 0.059 Uiso 1 1 calc R . .
C22" C 0.9261(6) 0.7968(5) 0.8871(4) 0.0269(10) Uani 1 1 d . . .
H22" H 0.8352 0.8195 0.8645 0.032 Uiso 1 1 calc R . .
C23" C 0.9912(8) 0.9050(6) 0.9486(5) 0.0359(13) Uani 1 1 d . . .
H23C H 1.0534 0.9562 0.9143 0.043 Uiso 1 1 calc R . .
H23D H 0.9206 0.9581 0.9768 0.043 Uiso 1 1 calc R . .
C24" C 1.0695(8) 0.8414(7) 1.0197(4) 0.0383(14) Uani 1 1 d . . .
H24C H 1.1588 0.8142 0.9969 0.046 Uiso 1 1 calc R . .
H24D H 1.0838 0.8973 1.0755 0.046 Uiso 1 1 calc R . .
C25" C 0.9763(7) 0.7310(6) 1.0360(4) 0.0328(12) Uani 1 1 d . . .
H25D H 1.0291 0.6621 1.0556 0.039 Uiso 1 1 calc R . .
H25E H 0.9079 0.7544 1.0822 0.039 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'
I I -0.4742 1.8119 '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
C1 O2 C7 118.2(5) . . ?
C1' N1 C2 121.9(5) . . ?
C1' N1 H1N 121(6) . . ?
C2 N1 H1N 115(6) . . ?
C8 N2 C3' 124.5(5) . . ?
C8 N2 H2N 120(5) . . ?
C3' N2 H2N 115(5) . . ?
C9 N1" C5" 127.8(5) . . ?
C9 N1" C2" 118.6(5) . . ?
C5" N1" C2" 111.2(5) . . ?
O1 C1 O2 123.3(7) . . ?
O1 C1 C2 125.0(6) . . ?
O2 C1 C2 111.7(5) . . ?
N1 C2 C3 112.2(5) . . ?
N1 C2 C1 109.2(5) . . ?
C3 C2 C1 111.7(5) . . ?
N1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C2 C3 C4 115.2(6) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C6 110.8(9) . . ?
C5 C4 C3 113.7(10) . . ?
C6 C4 C3 109.5(7) . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C3 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 N2 123.8(5) . . ?
O3 C8 C2" 121.4(5) . . ?
N2 C8 C2" 114.7(5) . . ?
O4 C9 N1" 121.4(6) . . ?
O4 C9 C10 119.5(5) . . ?
N1" C9 C10 119.1(5) . . ?
C15 C10 C11 118.8(5) . . ?
C15 C10 C9 116.7(5) . . ?
C11 C10 C9 124.2(5) . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 I1 118.9(4) . . ?
C12 C13 I1 119.5(5) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
O1' C1' N1 121.7(6) . . ?
O1' C1' C2' 120.8(5) . . ?
N1 C1' C2' 117.4(5) . . ?
C12' C2' C1' 110.6(5) . . ?
C12' C2' C11' 108.0(5) . . ?
C1' C2' C11' 111.0(5) . . ?
C12' C2' C3' 110.0(5) . . ?
C1' C2' C3' 107.5(5) . . ?
C11' C2' C3' 109.7(5) . . ?
N2 C3' C4' 109.2(5) . . ?
N2 C3' C2' 112.9(5) . . ?
C4' C3' C2' 111.5(5) . . ?
N2 C3' H3' 107.7 . . ?
C4' C3' H3' 107.7 . . ?
C2' C3' H3' 107.7 . . ?
C5' C4' C3' 113.6(5) . . ?
C5' C4' H4'1 108.8 . . ?
C3' C4' H4'1 108.8 . . ?
C5' C4' H4'2 108.8 . . ?
C3' C4' H4'2 108.8 . . ?
H4'1 C4' H4'2 107.7 . . ?
C6' C5' C10' 119.2(6) . . ?
C6' C5' C4' 120.5(6) . . ?
C10' C5' C4' 120.4(6) . . ?
C5' C6' C7' 121.5(7) . . ?
C5' C6' H6' 119.2 . . ?
C7' C6' H6' 119.2 . . ?
C8' C7' C6' 118.5(7) . . ?
C8' C7' H7' 120.8 . . ?
C6' C7' H7' 120.8 . . ?
C7' C8' C9' 121.1(7) . . ?
C7' C8' H8' 119.5 . . ?
C9' C8' H8' 119.5 . . ?
C10' C9' C8' 119.8(6) . . ?
C10' C9' H9' 120.1 . . ?
C8' C9' H9' 120.1 . . ?
C9' C10' C5' 120.0(6) . . ?
C9' C10' H10' 120.0 . . ?
C5' C10' H10' 120.0 . . ?
C2' C11' H11A 109.5 . . ?
C2' C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
C2' C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
C2' C12' H12A 109.5 . . ?
C2' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
C2' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
N1" C2" C8 113.1(5) . . ?
N1" C2" C3" 104.0(5) . . ?
C8 C2" C3" 110.8(5) . . ?
N1" C2" H2" 109.6 . . ?
C8 C2" H2" 109.6 . . ?
C3" C2" H2" 109.6 . . ?
C2" C3" C4" 103.3(5) . . ?
C2" C3" H3"1 111.1 . . ?
C4" C3" H3"1 111.1 . . ?
C2" C3" H3"2 111.1 . . ?
C4" C3" H3"2 111.1 . . ?
H3"1 C3" H3"2 109.1 . . ?
C5" C4" C3" 102.1(5) . . ?
C5" C4" H4"1 111.3 . . ?
C3" C4" H4"1 111.3 . . ?
C5" C4" H4"2 111.3 . . ?
C3" C4" H4"2 111.3 . . ?
H4"1 C4" H4"2 109.2 . . ?
N1" C5" C4" 104.2(5) . . ?
N1" C5" H5"1 110.9 . . ?
C4" C5" H5"1 110.9 . . ?
N1" C5" H5"2 110.9 . . ?
C4" C5" H5"2 110.9 . . ?
H5"1 C5" H5"2 108.9 . . ?
C21 O22 C27 117.6(7) . . ?
C21' N21 C22 120.0(6) . . ?
C21' N21 H21N 132(6) . . ?
C22 N21 H21N 96(6) . . ?
C28 N22 C23' 124.6(5) . . ?
C28 N22 H22N 119(5) . . ?
C23' N22 H22N 116(5) . . ?
C29 N21" C25" 130.3(5) . . ?
C29 N21" C22" 117.9(5) . . ?
C25" N21" C22" 111.6(5) . . ?
O21 C21 O22 121.4(8) . . ?
O21 C21 C22 126.7(6) . . ?
O22 C21 C22 111.9(7) . . ?
N21 C22 C21 110.1(6) . . ?
N21 C22 C23 108.6(7) . . ?
C21 C22 C23 112.9(7) . . ?
N21 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
C24 C23 C22 116.6(8) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C26 113.9(10) . . ?
C23 C24 C25 107.4(11) . . ?
C26 C24 C25 107.3(10) . . ?
C23 C24 H24 109.4 . . ?
C26 C24 H24 109.4 . . ?
C25 C24 H24 109.4 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O23 C28 N22 124.9(5) . . ?
O23 C28 C22" 120.8(5) . . ?
N22 C28 C22" 114.2(5) . . ?
O24 C29 N21" 120.3(5) . . ?
O24 C29 C30 118.0(5) . . ?
N21" C29 C30 121.6(5) . . ?
C35 C30 C31 118.8(5) . . ?
C35 C30 C29 116.5(5) . . ?
C31 C30 C29 124.6(6) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 I21 121.8(4) . . ?
C34 C33 I21 118.3(4) . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C30 122.2(5) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
O21' C21' N21 120.8(6) . . ?
O21' C21' C22' 123.6(6) . . ?
N21 C21' C22' 115.6(5) . . ?
C32' C22' C31' 108.9(6) . . ?
C32' C22' C21' 112.8(5) . . ?
C31' C22' C21' 108.7(6) . . ?
C32' C22' C23' 110.4(5) . . ?
C31' C22' C23' 108.6(5) . . ?
C21' C22' C23' 107.3(5) . . ?
N22 C23' C24' 108.6(5) . . ?
N22 C23' C22' 111.7(5) . . ?
C24' C23' C22' 115.0(5) . . ?
N22 C23' H23' 107.1 . . ?
C24' C23' H23' 107.1 . . ?
C22' C23' H23' 107.1 . . ?
C25' C24' C23' 114.0(6) . . ?
C25' C24' H24A 108.8 . . ?
C23' C24' H24A 108.8 . . ?
C25' C24' H24B 108.8 . . ?
C23' C24' H24B 108.8 . . ?
H24A C24' H24B 107.7 . . ?
C30' C25' C26' 118.7(7) . . ?
C30' C25' C24' 121.3(7) . . ?
C26' C25' C24' 119.9(7) . . ?
C27' C26' C25' 120.4(8) . . ?
C27' C26' H26' 119.8 . . ?
C25' C26' H26' 119.8 . . ?
C26' C27' C28' 120.2(8) . . ?
C26' C27' H27' 119.9 . . ?
C28' C27' H27' 119.9 . . ?
C29' C28' C27' 117.0(8) . . ?
C29' C28' H28' 121.5 . . ?
C27' C28' H28' 121.5 . . ?
C28' C29' C30' 122.6(9) . . ?
C28' C29' H29' 118.7 . . ?
C30' C29' H29' 118.7 . . ?
C25' C30' C29' 120.7(8) . . ?
C25' C30' H30' 119.7 . . ?
C29' C30' H30' 119.7 . . ?
C22' C31' H31A 109.5 . . ?
C22' C31' H31B 109.5 . . ?
H31A C31' H31B 109.5 . . ?
C22' C31' H31C 109.5 . . ?
H31A C31' H31C 109.5 . . ?
H31B C31' H31C 109.5 . . ?
C22' C32' H32A 109.5 . . ?
C22' C32' H32B 109.5 . . ?
H32A C32' H32B 109.5 . . ?
C22' C32' H32C 109.5 . . ?
H32A C32' H32C 109.5 . . ?
H32B C32' H32C 109.5 . . ?
N21" C22" C28 111.9(4) . . ?
N21" C22" C23" 103.2(5) . . ?
C28 C22" C23" 110.4(5) . . ?
N21" C22" H22" 110.4 . . ?
C28 C22" H22" 110.4 . . ?
C23" C22" H22" 110.4 . . ?
C24" C23" C22" 104.1(5) . . ?
C24" C23" H23C 110.9 . . ?
C22" C23" H23C 110.9 . . ?
C24" C23" H23D 110.9 . . ?
C22" C23" H23D 110.9 . . ?
H23C C23" H23D 109.0 . . ?
C25" C24" C23" 103.0(6) . . ?
C25" C24" H24C 111.2 . . ?
C23" C24" H24C 111.2 . . ?
C25" C24" H24D 111.2 . . ?
C23" C24" H24D 111.2 . . ?
H24C C24" H24D 109.1 . . ?
N21" C25" C24" 104.0(5) . . ?
N21" C25" H25D 110.9 . . ?
C24" C25" H25D 110.9 . . ?
N21" C25" H25E 110.9 . . ?
C24" C25" H25E 110.9 . . ?
H25D C25" H25E 109.0 . . ?
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
I1 C13 2.100(6) . ?
O1 C1 1.216(8) . ?
O2 C1 1.324(8) . ?
O2 C7 1.441(9) . ?
O3 C8 1.231(7) . ?
O4 C9 1.226(7) . ?
O1' C1' 1.236(7) . ?
N1 C1' 1.332(8) . ?
N1 C2 1.463(8) . ?
N1 H1N 0.90(6) . ?
N2 C8 1.330(7) . ?
N2 C3' 1.451(8) . ?
N2 H2N 0.89(2) . ?
N1" C9 1.345(8) . ?
N1" C5" 1.477(8) . ?
N1" C2" 1.484(8) . ?
C1 C2 1.522(10) . ?
C2 C3 1.519(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.522(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.465(15) . ?
C4 C6 1.518(12) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C2" 1.532(8) . ?
C9 C10 1.507(8) . ?
C10 C15 1.392(8) . ?
C10 C11 1.398(9) . ?
C11 C12 1.379(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(9) . ?
C14 C15 1.391(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C1' C2' 1.530(9) . ?
C2' C12' 1.526(9) . ?
C2' C11' 1.565(9) . ?
C2' C3' 1.585(8) . ?
C3' C4' 1.536(9) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.517(9) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' C6' 1.391(10) . ?
C5' C10' 1.391(9) . ?
C6' C7' 1.392(11) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.381(13) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.394(11) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.391(9) . ?
C9' H9' 0.9500 . ?
C10' H10' 0.9500 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C2" C3" 1.536(8) . ?
C2" H2" 1.0000 . ?
C3" C4" 1.566(10) . ?
C3" H3"1 0.9900 . ?
C3" H3"2 0.9900 . ?
C4" C5" 1.516(9) . ?
C4" H4"1 0.9900 . ?
C4" H4"2 0.9900 . ?
C5" H5"1 0.9900 . ?
C5" H5"2 0.9900 . ?
I21 C33 2.092(6) . ?
O21 C21 1.212(10) . ?
O22 C21 1.338(9) . ?
O22 C27 1.448(15) . ?
O23 C28 1.230(7) . ?
O24 C29 1.250(8) . ?
O21' C21' 1.227(8) . ?
N21 C21' 1.374(8) . ?
N21 C22 1.471(10) . ?
N21 H21N 0.90(2) . ?
N22 C28 1.332(7) . ?
N22 C23' 1.455(7) . ?
N22 H22N 0.91(2) . ?
N21" C29 1.339(8) . ?
N21" C25" 1.469(7) . ?
N21" C22" 1.487(8) . ?
C21 C22 1.485(12) . ?
C22 C23 1.540(11) . ?
C22 H22 1.0000 . ?
C23 C24 1.476(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.513(16) . ?
C24 C25 1.64(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C22" 1.539(7) . ?
C29 C30 1.493(8) . ?
C30 C35 1.393(9) . ?
C30 C31 1.394(8) . ?
C31 C32 1.398(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C34 C35 1.377(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C21' C22' 1.539(10) . ?
C22' C32' 1.522(10) . ?
C22' C31' 1.528(9) . ?
C22' C23' 1.560(8) . ?
C23' C24' 1.519(9) . ?
C23' H23' 1.0000 . ?
C24' C25' 1.509(9) . ?
C24' H24A 0.9900 . ?
C24' H24B 0.9900 . ?
C25' C30' 1.357(12) . ?
C25' C26' 1.395(11) . ?
C26' C27' 1.384(13) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.423(14) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.348(14) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.386(14) . ?
C29' H29' 0.9500 . ?
C30' H30' 0.9500 . ?
C31' H31A 0.9800 . ?
C31' H31B 0.9800 . ?
C31' H31C 0.9800 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C22" C23" 1.539(8) . ?
C22" H22" 1.0000 . ?
C23" C24" 1.534(11) . ?
C23" H23C 0.9900 . ?
C23" H23D 0.9900 . ?
C24" C25" 1.522(9) . ?
C24" H24C 0.9900 . ?
C24" H24D 0.9900 . ?
C25" H25D 0.9900 . ?
C25" H25E 0.9900 . ?
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
N22 H22N O21 0.91(2) 2.01(2) 2.916(7) 173(7) .
N21 H21N O24 0.90(2) 2.06(2) 2.960(7) 175(9) .
N2 H2N O1 0.89(2) 2.21(3) 3.071(7) 163(7) .
N1 H1N O4 0.90(6) 2.10(4) 2.945(7) 158(8) .
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
C7 O2 C1 O1 0.9(10) . . . . ?
C7 O2 C1 C2 178.1(6) . . . . ?
C1' N1 C2 C3 147.6(6) . . . . ?
C1' N1 C2 C1 -88.0(7) . . . . ?
O1 C1 C2 N1 -19.9(9) . . . . ?
O2 C1 C2 N1 162.9(5) . . . . ?
O1 C1 C2 C3 104.8(8) . . . . ?
O2 C1 C2 C3 -72.4(7) . . . . ?
N1 C2 C3 C4 -57.5(8) . . . . ?
C1 C2 C3 C4 179.6(7) . . . . ?
C2 C3 C4 C5 -54.0(12) . . . . ?
C2 C3 C4 C6 -178.6(8) . . . . ?
C3' N2 C8 O3 -2.5(9) . . . . ?
C3' N2 C8 C2" 174.6(5) . . . . ?
C5" N1" C9 O4 168.3(6) . . . . ?
C2" N1" C9 O4 7.4(8) . . . . ?
C5" N1" C9 C10 -9.4(9) . . . . ?
C2" N1" C9 C10 -170.3(5) . . . . ?
O4 C9 C10 C15 -37.5(8) . . . . ?
N1" C9 C10 C15 140.1(6) . . . . ?
O4 C9 C10 C11 136.1(6) . . . . ?
N1" C9 C10 C11 -46.2(8) . . . . ?
C15 C10 C11 C12 -0.7(10) . . . . ?
C9 C10 C11 C12 -174.2(6) . . . . ?
C10 C11 C12 C13 -1.9(10) . . . . ?
C11 C12 C13 C14 2.4(10) . . . . ?
C11 C12 C13 I1 -177.3(5) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
I1 C13 C14 C15 179.5(5) . . . . ?
C13 C14 C15 C10 -2.4(10) . . . . ?
C11 C10 C15 C14 2.9(9) . . . . ?
C9 C10 C15 C14 176.9(5) . . . . ?
C2 N1 C1' O1' -12.3(9) . . . . ?
C2 N1 C1' C2' 163.2(5) . . . . ?
O1' C1' C2' C12' -22.2(8) . . . . ?
N1 C1' C2' C12' 162.2(6) . . . . ?
O1' C1' C2' C11' -142.1(6) . . . . ?
N1 C1' C2' C11' 42.3(7) . . . . ?
O1' C1' C2' C3' 97.9(6) . . . . ?
N1 C1' C2' C3' -77.6(7) . . . . ?
C8 N2 C3' C4' -138.4(6) . . . . ?
C8 N2 C3' C2' 97.0(6) . . . . ?
C12' C2' C3' N2 -169.7(5) . . . . ?
C1' C2' C3' N2 69.9(6) . . . . ?
C11' C2' C3' N2 -51.0(7) . . . . ?
C12' C2' C3' C4' 67.0(7) . . . . ?
C1' C2' C3' C4' -53.5(6) . . . . ?
C11' C2' C3' C4' -174.3(5) . . . . ?
N2 C3' C4' C5' 58.7(7) . . . . ?
C2' C3' C4' C5' -175.9(5) . . . . ?
C3' C4' C5' C6' -91.4(8) . . . . ?
C3' C4' C5' C10' 89.9(7) . . . . ?
C10' C5' C6' C7' 1.2(11) . . . . ?
C4' C5' C6' C7' -177.5(7) . . . . ?
C5' C6' C7' C8' 0.4(13) . . . . ?
C6' C7' C8' C9' -1.0(13) . . . . ?
C7' C8' C9' C10' 0.0(12) . . . . ?
C8' C9' C10' C5' 1.7(10) . . . . ?
C6' C5' C10' C9' -2.2(10) . . . . ?
C4' C5' C10' C9' 176.5(6) . . . . ?
C9 N1" C2" C8 -69.7(7) . . . . ?
C5" N1" C2" C8 126.3(5) . . . . ?
C9 N1" C2" C3" 169.9(5) . . . . ?
C5" N1" C2" C3" 6.0(7) . . . . ?
O3 C8 C2" N1" -70.1(7) . . . . ?
N2 C8 C2" N1" 112.7(6) . . . . ?
O3 C8 C2" C3" 46.3(8) . . . . ?
N2 C8 C2" C3" -130.9(5) . . . . ?
N1" C2" C3" C4" -27.4(6) . . . . ?
C8 C2" C3" C4" -149.2(5) . . . . ?
C2" C3" C4" C5" 38.5(6) . . . . ?
C9 N1" C5" C4" -143.5(6) . . . . ?
C2" N1" C5" C4" 18.6(7) . . . . ?
C3" C4" C5" N1" -34.7(6) . . . . ?
C27 O22 C21 O21 2.8(11) . . . . ?
C27 O22 C21 C22 -179.0(7) . . . . ?
C21' N21 C22 C21 -81.1(7) . . . . ?
C21' N21 C22 C23 154.8(6) . . . . ?
O21 C21 C22 N21 -4.9(10) . . . . ?
O22 C21 C22 N21 176.9(6) . . . . ?
O21 C21 C22 C23 116.7(8) . . . . ?
O22 C21 C22 C23 -61.5(8) . . . . ?
N21 C22 C23 C24 -68.1(9) . . . . ?
C21 C22 C23 C24 169.6(8) . . . . ?
C22 C23 C24 C26 168.2(9) . . . . ?
C22 C23 C24 C25 -73.2(12) . . . . ?
C23' N22 C28 O23 -5.9(9) . . . . ?
C23' N22 C28 C22" 171.4(5) . . . . ?
C25" N21" C29 O24 -174.9(6) . . . . ?
C22" N21" C29 O24 0.3(8) . . . . ?
C25" N21" C29 C30 3.4(9) . . . . ?
C22" N21" C29 C30 178.6(5) . . . . ?
O24 C29 C30 C35 28.2(8) . . . . ?
N21" C29 C30 C35 -150.1(6) . . . . ?
O24 C29 C30 C31 -148.7(6) . . . . ?
N21" C29 C30 C31 33.0(9) . . . . ?
C35 C30 C31 C32 2.2(10) . . . . ?
C29 C30 C31 C32 179.0(6) . . . . ?
C30 C31 C32 C33 0.0(11) . . . . ?
C31 C32 C33 C34 -3.1(10) . . . . ?
C31 C32 C33 I21 -178.0(5) . . . . ?
C32 C33 C34 C35 4.0(9) . . . . ?
I21 C33 C34 C35 179.1(5) . . . . ?
C33 C34 C35 C30 -1.9(10) . . . . ?
C31 C30 C35 C34 -1.3(10) . . . . ?
C29 C30 C35 C34 -178.4(6) . . . . ?
C22 N21 C21' O21' -14.8(11) . . . . ?
C22 N21 C21' C22' 164.0(6) . . . . ?
O21' C21' C22' C32' -146.2(7) . . . . ?
N21 C21' C22' C32' 35.0(8) . . . . ?
O21' C21' C22' C31' -25.3(10) . . . . ?
N21 C21' C22' C31' 156.0(6) . . . . ?
O21' C21' C22' C23' 92.0(8) . . . . ?
N21 C21' C22' C23' -86.8(7) . . . . ?
C28 N22 C23' C24' -130.3(6) . . . . ?
C28 N22 C23' C22' 101.8(6) . . . . ?
C32' C22' C23' N22 -60.4(7) . . . . ?
C31' C22' C23' N22 -179.8(6) . . . . ?
C21' C22' C23' N22 62.9(6) . . . . ?
C32' C22' C23' C24' 175.3(5) . . . . ?
C31' C22' C23' C24' 55.9(7) . . . . ?
C21' C22' C23' C24' -61.4(6) . . . . ?
N22 C23' C24' C25' 47.4(7) . . . . ?
C22' C23' C24' C25' 173.4(5) . . . . ?
C23' C24' C25' C30' 77.2(11) . . . . ?
C23' C24' C25' C26' -99.6(9) . . . . ?
C30' C25' C26' C27' -1.7(17) . . . . ?
C24' C25' C26' C27' 175.2(10) . . . . ?
C25' C26' C27' C28' 3.7(19) . . . . ?
C26' C27' C28' C29' -6(2) . . . . ?
C27' C28' C29' C30' 7(2) . . . . ?
C26' C25' C30' C29' 2(2) . . . . ?
C24' C25' C30' C29' -174.7(12) . . . . ?
C28' C29' C30' C25' -5(3) . . . . ?
C29 N21" C22" C28 -64.5(6) . . . . ?
C25" N21" C22" C28 111.6(5) . . . . ?
C29 N21" C22" C23" 176.8(5) . . . . ?
C25" N21" C22" C23" -7.2(6) . . . . ?
O23 C28 C22" N21" -60.1(7) . . . . ?
N22 C28 C22" N21" 122.5(5) . . . . ?
O23 C28 C22" C23" 54.3(7) . . . . ?
N22 C28 C22" C23" -123.2(5) . . . . ?
N21" C22" C23" C24" 27.5(6) . . . . ?
C28 C22" C23" C24" -92.2(6) . . . . ?
C22" C23" C24" C25" -37.6(6) . . . . ?
C29 N21" C25" C24" 159.2(6) . . . . ?
C22" N21" C25" C24" -16.2(7) . . . . ?
C23" C24" C25" N21" 32.8(6) . . . . ?
