#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023640.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_4023640
loop_
_publ_author_name
'Sunanda Chatterjee'
'Prema G. Vasudev'
'Kuppanna Ananda'
'Srinivasarao Raghothama'
'Narayanaswamy Shamala'
'Padmanabhan Balaram'
_publ_section_title
;
 Multiple Conformational States in Crystals and in Solution in αγ
 Hybrid Peptides. Fragility of the C₁₂ Helix in Short Sequences
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6595
_journal_page_last               6606
_journal_paper_doi               10.1021/jo8009819
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C32 H57 N5 O6 + H2O + 0.25*CH3OH'
_chemical_formula_sum            'C32.25 H59 N5 O7.25'
_chemical_formula_weight         632.84
_chemical_name_common            Boc-Aib-Gpn-Aib-Gpn-NHMe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.4160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4622(10)
_cell_length_b                   13.1789(9)
_cell_length_c                   20.3222(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3734.0(5)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27608
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Clear
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                5348
_reflns_number_total             7362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8009819-file004.cif
_cod_data_source_block           2b
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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      'P 21/c'
_cod_database_code               4023640
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
H5 H 0.1975(14) -0.6393(15) -0.0106(11) 0.066(6) Uiso 1 1 d . . .
H3 H -0.2799(13) -0.2303(13) -0.2238(9) 0.047(5) Uiso 1 1 d . . .
H1 H -0.6604(14) -0.0825(15) -0.2922(9) 0.053(5) Uiso 1 1 d . . .
H4 H -0.0268(16) -0.4508(16) -0.1756(10) 0.069(6) Uiso 1 1 d . . .
H2 H -0.4811(15) -0.0262(15) -0.2182(10) 0.061(6) Uiso 1 1 d . . .
C1 C -0.79216(18) -0.2367(2) -0.15199(14) 0.0973(9) Uani 1 1 d . . .
H1A H -0.8440 -0.2343 -0.1928 0.146 Uiso 1 1 calc R . .
H1B H -0.7803 -0.1698 -0.1329 0.146 Uiso 1 1 calc R . .
H1C H -0.8088 -0.2812 -0.1195 0.146 Uiso 1 1 calc R . .
C2 C -0.61968(19) -0.2798(2) -0.10601(13) 0.0925(8) Uani 1 1 d . . .
H2A H -0.5641 -0.3053 -0.1179 0.139 Uiso 1 1 calc R . .
H2B H -0.6352 -0.3237 -0.0728 0.139 Uiso 1 1 calc R . .
H2C H -0.6067 -0.2128 -0.0872 0.139 Uiso 1 1 calc R . .
C3 C -0.7208(2) -0.3769(2) -0.20510(14) 0.0957(8) Uani 1 1 d . . .
H3A H -0.7746 -0.3712 -0.2445 0.144 Uiso 1 1 calc R . .
H3B H -0.7341 -0.4273 -0.1747 0.144 Uiso 1 1 calc R . .
H3C H -0.6650 -0.3964 -0.2191 0.144 Uiso 1 1 calc R . .
C4 C -0.70294(14) -0.27581(16) -0.16880(10) 0.0606(5) Uani 1 1 d . . .
O O -0.68610(9) -0.19772(10) -0.21616(7) 0.0605(4) Uani 1 1 d . . .
C0' C -0.61519(12) -0.20700(13) -0.24711(9) 0.0480(4) Uani 1 1 d . . .
O0 O -0.55556(9) -0.27404(10) -0.23709(7) 0.0620(4) Uani 1 1 d . . .
N1 N -0.61963(10) -0.12967(13) -0.29122(7) 0.0499(4) Uani 1 1 d . . .
C1A C -0.54917(12) -0.11849(16) -0.33071(9) 0.0562(5) Uani 1 1 d . . .
C1' C -0.44646(12) -0.12050(15) -0.28138(9) 0.0527(5) Uani 1 1 d . . .
O1 O -0.38207(9) -0.16967(13) -0.29542(6) 0.0686(4) Uani 1 1 d . . .
C1B1 C -0.56550(14) -0.0138(2) -0.36526(11) 0.0781(7) Uani 1 1 d . . .
H1B1 H -0.5586 0.0380 -0.3311 0.117 Uiso 1 1 calc R . .
H1B2 H -0.6289 -0.0109 -0.3956 0.117 Uiso 1 1 calc R . .
H1B3 H -0.5192 -0.0031 -0.3907 0.117 Uiso 1 1 calc R . .
C1B2 C -0.56057(15) -0.2018(2) -0.38423(10) 0.0804(7) Uani 1 1 d . . .
H1B4 H -0.6242 -0.1993 -0.4143 0.121 Uiso 1 1 calc R . .
H1B5 H -0.5501 -0.2667 -0.3621 0.121 Uiso 1 1 calc R . .
H1B6 H -0.5146 -0.1918 -0.4101 0.121 Uiso 1 1 calc R . .
N2 N -0.43426(11) -0.06273(13) -0.22591(8) 0.0533(4) Uani 1 1 d . . .
C2G C -0.34217(13) -0.04705(14) -0.17605(9) 0.0561(5) Uani 1 1 d . . .
H2G1 H -0.3333 0.0251 -0.1671 0.067 Uiso 1 1 calc R . .
H2G2 H -0.2915 -0.0697 -0.1957 0.067 Uiso 1 1 calc R . .
C2B C -0.33167(13) -0.10264(14) -0.10782(9) 0.0533(4) Uani 1 1 d . . .
C2A C -0.33535(12) -0.21888(13) -0.11795(8) 0.0482(4) Uani 1 1 d . . .
H2A1 H -0.3490 -0.2495 -0.0781 0.058 Uiso 1 1 calc R . .
H2A2 H -0.3889 -0.2344 -0.1568 0.058 Uiso 1 1 calc R . .
C2' C -0.24671(11) -0.26950(13) -0.12914(8) 0.0444(4) Uani 1 1 d . . .
O2 O -0.19049(9) -0.31740(10) -0.08296(6) 0.0572(3) Uani 1 1 d . . .
C2B1 C -0.23612(17) -0.06793(17) -0.05915(11) 0.0762(6) Uani 1 1 d . . .
H2B1 H -0.1838 -0.0979 -0.0740 0.091 Uiso 1 1 calc R . .
H2B2 H -0.2311 0.0052 -0.0625 0.091 Uiso 1 1 calc R . .
C2G1 C -0.2247(2) -0.0961(2) 0.01534(12) 0.1032(10) Uani 1 1 d . . .
H2G3 H -0.2199 -0.1693 0.0203 0.124 Uiso 1 1 calc R . .
H2G4 H -0.1658 -0.0667 0.0433 0.124 Uiso 1 1 calc R . .
C2D C -0.3084(3) -0.0587(3) 0.04005(14) 0.1335(15) Uani 1 1 d . . .
H2D1 H -0.3101 0.0148 0.0389 0.160 Uiso 1 1 calc R . .
H2D2 H -0.3005 -0.0801 0.0869 0.160 Uiso 1 1 calc R . .
C2B2 C -0.41526(17) -0.07079(18) -0.07866(10) 0.0724(6) Uani 1 1 d . . .
H2B3 H -0.4230 0.0022 -0.0828 0.087 Uiso 1 1 calc R . .
H2B4 H -0.4738 -0.1017 -0.1059 0.087 Uiso 1 1 calc R . .
C2G2 C -0.4017(2) -0.1003(2) -0.00435(13) 0.1061(11) Uani 1 1 d . . .
H2G5 H -0.4548 -0.0742 0.0114 0.127 Uiso 1 1 calc R . .
H2G6 H -0.4018 -0.1737 -0.0005 0.127 Uiso 1 1 calc R . .
N3 N -0.23242(10) -0.26098(11) -0.19115(7) 0.0463(3) Uani 1 1 d . . .
C3A C -0.15483(12) -0.31264(14) -0.21143(8) 0.0494(4) Uani 1 1 d . . .
C3' C -0.16552(11) -0.42718(14) -0.20230(8) 0.0473(4) Uani 1 1 d . . .
O3 O -0.24610(8) -0.46538(10) -0.21421(7) 0.0627(4) Uani 1 1 d . . .
C3B1 C -0.17120(16) -0.29410(18) -0.28822(10) 0.0711(6) Uani 1 1 d . . .
H3B1 H -0.2325 -0.3210 -0.3124 0.107 Uiso 1 1 calc R . .
H3B2 H -0.1216 -0.3272 -0.3037 0.107 Uiso 1 1 calc R . .
H3B3 H -0.1697 -0.2225 -0.2967 0.107 Uiso 1 1 calc R . .
C3B2 C -0.05740(13) -0.26963(17) -0.17244(12) 0.0719(6) Uani 1 1 d . . .
H3B4 H -0.0560 -0.1980 -0.1806 0.108 Uiso 1 1 calc R . .
H3B5 H -0.0076 -0.3023 -0.1878 0.108 Uiso 1 1 calc R . .
H3B6 H -0.0475 -0.2817 -0.1245 0.108 Uiso 1 1 calc R . .
N4 N -0.08560(11) -0.48273(12) -0.18555(7) 0.0512(4) Uani 1 1 d . . .
C4G C -0.08352(13) -0.59275(14) -0.18181(8) 0.0520(4) Uani 1 1 d . . .
H4G1 H -0.0369 -0.6177 -0.2045 0.062 Uiso 1 1 calc R . .
H4G2 H -0.1459 -0.6187 -0.2065 0.062 Uiso 1 1 calc R . .
C4B C -0.05840(11) -0.63486(13) -0.10861(8) 0.0454(4) Uani 1 1 d . . .
C4A C 0.02942(11) -0.57985(13) -0.06250(8) 0.0453(4) Uani 1 1 d . . .
H4A1 H 0.0095 -0.5120 -0.0538 0.054 Uiso 1 1 calc R . .
H4A2 H 0.0475 -0.6151 -0.0190 0.054 Uiso 1 1 calc R . .
C4' C 0.11786(12) -0.57041(14) -0.08842(8) 0.0480(4) Uani 1 1 d . . .
O4 O 0.11651(9) -0.52397(13) -0.14116(7) 0.0743(4) Uani 1 1 d . . .
C4B1 C -0.03971(15) -0.74880(15) -0.11233(11) 0.0629(5) Uani 1 1 d . . .
H4B1 H 0.0204 -0.7584 -0.1242 0.075 Uiso 1 1 calc R . .
H4B2 H -0.0903 -0.7782 -0.1486 0.075 Uiso 1 1 calc R . .
C4G1 C -0.03497(18) -0.80570(16) -0.04574(12) 0.0775(6) Uani 1 1 d . . .
H4G3 H -0.0292 -0.8779 -0.0531 0.093 Uiso 1 1 calc R . .
H4G4 H 0.0216 -0.7841 -0.0110 0.093 Uiso 1 1 calc R . .
C4D C -0.12339(18) -0.78645(18) -0.02070(13) 0.0805(7) Uani 1 1 d . . .
H4D1 H -0.1792 -0.8148 -0.0530 0.097 Uiso 1 1 calc R . .
H4D2 H -0.1161 -0.8201 0.0228 0.097 Uiso 1 1 calc R . .
C4G2 C -0.13848(14) -0.67458(16) -0.01262(10) 0.0624(5) Uani 1 1 d . . .
H4G5 H -0.0855 -0.6475 0.0229 0.075 Uiso 1 1 calc R . .
H4G6 H -0.1970 -0.6642 0.0012 0.075 Uiso 1 1 calc R . .
C4B2 C -0.14522(12) -0.61852(15) -0.07899(9) 0.0525(4) Uani 1 1 d . . .
H4B3 H -0.1516 -0.5465 -0.0713 0.063 Uiso 1 1 calc R . .
H4B4 H -0.2029 -0.6404 -0.1125 0.063 Uiso 1 1 calc R . .
N0M N 0.19789(10) -0.61142(13) -0.04959(8) 0.0534(4) Uani 1 1 d . . .
C0M C 0.28997(13) -0.60133(19) -0.06453(11) 0.0705(6) Uani 1 1 d . . .
H0M1 H 0.3378 -0.6372 -0.0308 0.106 Uiso 1 1 calc R . .
H0M2 H 0.3070 -0.5309 -0.0639 0.106 Uiso 1 1 calc R . .
H0M3 H 0.2861 -0.6292 -0.1088 0.106 Uiso 1 1 calc R . .
O1W O -0.42774(15) -0.41429(16) -0.29854(11) 0.0934(6) Uani 1 1 d . . .
O1S O 0.1059(9) -0.5420(11) -0.2786(7) 0.236(9) Uani 0.25 1 d PD . .
C1S C 0.0236(13) -0.4883(14) -0.3142(11) 0.204(12) Uani 0.25 1 d PD . .
H1W H -0.372(3) -0.429(3) -0.2801(19) 0.141(14) Uiso 1 1 d . . .
H2W H -0.439(5) -0.360(5) -0.291(3) 0.28(3) Uiso 1 1 d . . .
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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O C4 C2 110.13(17) . . ?
O C4 C1 102.07(16) . . ?
C2 C4 C1 111.0(2) . . ?
O C4 C3 109.47(16) . . ?
C2 C4 C3 112.2(2) . . ?
C1 C4 C3 111.5(2) . . ?
C0' O C4 121.45(14) . . ?
O0 C0' O 125.77(16) . . ?
O0 C0' N1 124.64(16) . . ?
O C0' N1 109.59(15) . . ?
C0' N1 C1A 121.62(15) . . ?
C0' N1 H1 118.5(13) . . ?
C1A N1 H1 119.4(13) . . ?
N1 C1A C1B2 111.12(17) . . ?
N1 C1A C1B1 107.23(15) . . ?
C1B2 C1A C1B1 110.24(17) . . ?
N1 C1A C1' 109.27(13) . . ?
C1B2 C1A C1' 110.58(16) . . ?
C1B1 C1A C1' 108.30(16) . . ?
O1 C1' N2 124.03(16) . . ?
O1 C1' C1A 120.80(17) . . ?
N2 C1' C1A 115.12(16) . . ?
C1A C1B1 H1B1 109.5 . . ?
C1A C1B1 H1B2 109.5 . . ?
H1B1 C1B1 H1B2 109.5 . . ?
C1A C1B1 H1B3 109.5 . . ?
H1B1 C1B1 H1B3 109.5 . . ?
H1B2 C1B1 H1B3 109.5 . . ?
C1A C1B2 H1B4 109.5 . . ?
C1A C1B2 H1B5 109.5 . . ?
H1B4 C1B2 H1B5 109.5 . . ?
C1A C1B2 H1B6 109.5 . . ?
H1B4 C1B2 H1B6 109.5 . . ?
H1B5 C1B2 H1B6 109.5 . . ?
C1' N2 C2G 124.05(17) . . ?
C1' N2 H2 122.0(13) . . ?
C2G N2 H2 113.8(13) . . ?
N2 C2G C2B 114.30(15) . . ?
N2 C2G H2G1 108.7 . . ?
C2B C2G H2G1 108.7 . . ?
N2 C2G H2G2 108.7 . . ?
C2B C2G H2G2 108.7 . . ?
H2G1 C2G H2G2 107.6 . . ?
C2B2 C2B C2B1 109.53(17) . . ?
C2B2 C2B C2G 108.51(15) . . ?
C2B1 C2B C2G 107.09(16) . . ?
C2B2 C2B C2A 108.60(16) . . ?
C2B1 C2B C2A 111.93(15) . . ?
C2G C2B C2A 111.12(15) . . ?
C2' C2A C2B 117.14(14) . . ?
C2' C2A H2A1 108.0 . . ?
C2B C2A H2A1 108.0 . . ?
C2' C2A H2A2 108.0 . . ?
C2B C2A H2A2 108.0 . . ?
H2A1 C2A H2A2 107.3 . . ?
O2 C2' N3 121.52(16) . . ?
O2 C2' C2A 121.46(14) . . ?
N3 C2' C2A 117.01(14) . . ?
C2G1 C2B1 C2B 114.1(2) . . ?
C2G1 C2B1 H2B1 108.7 . . ?
C2B C2B1 H2B1 108.7 . . ?
C2G1 C2B1 H2B2 108.7 . . ?
C2B C2B1 H2B2 108.7 . . ?
H2B1 C2B1 H2B2 107.6 . . ?
C2D C2G1 C2B1 111.4(2) . . ?
C2D C2G1 H2G3 109.3 . . ?
C2B1 C2G1 H2G3 109.3 . . ?
C2D C2G1 H2G4 109.3 . . ?
C2B1 C2G1 H2G4 109.3 . . ?
H2G3 C2G1 H2G4 108.0 . . ?
C2G1 C2D C2G2 110.5(2) . . ?
C2G1 C2D H2D1 109.5 . . ?
C2G2 C2D H2D1 109.5 . . ?
C2G1 C2D H2D2 109.5 . . ?
C2G2 C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 108.1 . . ?
C2G2 C2B2 C2B 113.93(17) . . ?
C2G2 C2B2 H2B3 108.8 . . ?
C2B C2B2 H2B3 108.8 . . ?
C2G2 C2B2 H2B4 108.8 . . ?
C2B C2B2 H2B4 108.8 . . ?
H2B3 C2B2 H2B4 107.7 . . ?
C2D C2G2 C2B2 111.0(3) . . ?
C2D C2G2 H2G5 109.4 . . ?
C2B2 C2G2 H2G5 109.4 . . ?
C2D C2G2 H2G6 109.4 . . ?
C2B2 C2G2 H2G6 109.4 . . ?
H2G5 C2G2 H2G6 108.0 . . ?
C2' N3 C3A 123.35(14) . . ?
C2' N3 H3 116.6(11) . . ?
C3A N3 H3 119.2(11) . . ?
N3 C3A C3B2 110.59(16) . . ?
N3 C3A C3' 108.33(13) . . ?
C3B2 C3A C3' 114.24(15) . . ?
N3 C3A C3B1 106.86(14) . . ?
C3B2 C3A C3B1 109.85(16) . . ?
C3' C3A C3B1 106.64(16) . . ?
O3 C3' N4 122.40(18) . . ?
O3 C3' C3A 119.90(15) . . ?
N4 C3' C3A 117.56(15) . . ?
C3A C3B1 H3B1 109.5 . . ?
C3A C3B1 H3B2 109.5 . . ?
H3B1 C3B1 H3B2 109.5 . . ?
C3A C3B1 H3B3 109.5 . . ?
H3B1 C3B1 H3B3 109.5 . . ?
H3B2 C3B1 H3B3 109.5 . . ?
C3A C3B2 H3B4 109.5 . . ?
C3A C3B2 H3B5 109.5 . . ?
H3B4 C3B2 H3B5 109.5 . . ?
C3A C3B2 H3B6 109.5 . . ?
H3B4 C3B2 H3B6 109.5 . . ?
H3B5 C3B2 H3B6 109.5 . . ?
C3' N4 C4G 124.47(16) . . ?
C3' N4 H4 119.4(13) . . ?
C4G N4 H4 116.1(13) . . ?
N4 C4G C4B 114.04(14) . . ?
N4 C4G H4G1 108.7 . . ?
C4B C4G H4G1 108.7 . . ?
N4 C4G H4G2 108.7 . . ?
C4B C4G H4G2 108.7 . . ?
H4G1 C4G H4G2 107.6 . . ?
C4B1 C4B C4G 107.79(14) . . ?
C4B1 C4B C4A 111.28(14) . . ?
C4G C4B C4A 111.24(14) . . ?
C4B1 C4B C4B2 109.17(15) . . ?
C4G C4B C4B2 108.61(13) . . ?
C4A C4B C4B2 108.70(13) . . ?
C4' C4A C4B 117.55(13) . . ?
C4' C4A H4A1 107.9 . . ?
C4B C4A H4A1 107.9 . . ?
C4' C4A H4A2 107.9 . . ?
C4B C4A H4A2 107.9 . . ?
H4A1 C4A H4A2 107.2 . . ?
O4 C4' N0M 121.93(16) . . ?
O4 C4' C4A 121.71(15) . . ?
N0M C4' C4A 116.30(14) . . ?
C4B C4B1 C4G1 113.78(16) . . ?
C4B C4B1 H4B1 108.8 . . ?
C4G1 C4B1 H4B1 108.8 . . ?
C4B C4B1 H4B2 108.8 . . ?
C4G1 C4B1 H4B2 108.8 . . ?
H4B1 C4B1 H4B2 107.7 . . ?
C4D C4G1 C4B1 111.74(19) . . ?
C4D C4G1 H4G3 109.3 . . ?
C4B1 C4G1 H4G3 109.3 . . ?
C4D C4G1 H4G4 109.3 . . ?
C4B1 C4G1 H4G4 109.3 . . ?
H4G3 C4G1 H4G4 107.9 . . ?
C4G2 C4D C4G1 111.07(17) . . ?
C4G2 C4D H4D1 109.4 . . ?
C4G1 C4D H4D1 109.4 . . ?
C4G2 C4D H4D2 109.4 . . ?
C4G1 C4D H4D2 109.4 . . ?
H4D1 C4D H4D2 108.0 . . ?
C4D C4G2 C4B2 110.90(18) . . ?
C4D C4G2 H4G5 109.5 . . ?
C4B2 C4G2 H4G5 109.5 . . ?
C4D C4G2 H4G6 109.5 . . ?
C4B2 C4G2 H4G6 109.5 . . ?
H4G5 C4G2 H4G6 108.0 . . ?
C4G2 C4B2 C4B 114.29(15) . . ?
C4G2 C4B2 H4B3 108.7 . . ?
C4B C4B2 H4B3 108.7 . . ?
C4G2 C4B2 H4B4 108.7 . . ?
C4B C4B2 H4B4 108.7 . . ?
H4B3 C4B2 H4B4 107.6 . . ?
C4' N0M C0M 122.81(16) . . ?
C4' N0M H5 119.6(13) . . ?
C0M N0M H5 117.2(13) . . ?
N0M C0M H0M1 109.5 . . ?
N0M C0M H0M2 109.5 . . ?
H0M1 C0M H0M2 109.5 . . ?
N0M C0M H0M3 109.5 . . ?
H0M1 C0M H0M3 109.5 . . ?
H0M2 C0M H0M3 109.5 . . ?
H1W O1W H2W 112(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
C1 C4 1.510(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.505(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O 1.473(2) . ?
O C0' 1.344(2) . ?
C0' O0 1.213(2) . ?
C0' N1 1.347(2) . ?
N1 C1A 1.462(2) . ?
N1 H1 0.85(2) . ?
C1A C1B2 1.523(3) . ?
C1A C1B1 1.537(3) . ?
C1A C1' 1.556(2) . ?
C1' O1 1.229(2) . ?
C1' N2 1.333(2) . ?
C1B1 H1B1 0.9600 . ?
C1B1 H1B2 0.9600 . ?
C1B1 H1B3 0.9600 . ?
C1B2 H1B4 0.9600 . ?
C1B2 H1B5 0.9600 . ?
C1B2 H1B6 0.9600 . ?
N2 C2G 1.458(2) . ?
N2 H2 0.88(2) . ?
C2G C2B 1.540(2) . ?
C2G H2G1 0.9700 . ?
C2G H2G2 0.9700 . ?
C2B C2B2 1.539(3) . ?
C2B C2B1 1.540(3) . ?
C2B C2A 1.545(2) . ?
C2A C2' 1.515(2) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2' O2 1.2387(19) . ?
C2' N3 1.335(2) . ?
C2B1 C2G1 1.524(3) . ?
C2B1 H2B1 0.9700 . ?
C2B1 H2B2 0.9700 . ?
C2G1 C2D 1.512(4) . ?
C2G1 H2G3 0.9700 . ?
C2G1 H2G4 0.9700 . ?
C2D C2G2 1.513(5) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C2B2 C2G2 1.521(3) . ?
C2B2 H2B3 0.9700 . ?
C2B2 H2B4 0.9700 . ?
C2G2 H2G5 0.9700 . ?
C2G2 H2G6 0.9700 . ?
N3 C3A 1.462(2) . ?
N3 H3 0.912(19) . ?
C3A C3B2 1.530(2) . ?
C3A C3' 1.534(3) . ?
C3A C3B1 1.535(2) . ?
C3' O3 1.233(2) . ?
C3' N4 1.334(2) . ?
C3B1 H3B1 0.9600 . ?
C3B1 H3B2 0.9600 . ?
C3B1 H3B3 0.9600 . ?
C3B2 H3B4 0.9600 . ?
C3B2 H3B5 0.9600 . ?
C3B2 H3B6 0.9600 . ?
N4 C4G 1.452(2) . ?
N4 H4 0.92(2) . ?
C4G C4B 1.538(2) . ?
C4G H4G1 0.9700 . ?
C4G H4G2 0.9700 . ?
C4B C4B1 1.531(3) . ?
C4B C4A 1.544(2) . ?
C4B C4B2 1.545(2) . ?
C4A C4' 1.512(2) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C4' O4 1.230(2) . ?
C4' N0M 1.330(2) . ?
C4B1 C4G1 1.533(3) . ?
C4B1 H4B1 0.9700 . ?
C4B1 H4B2 0.9700 . ?
C4G1 C4D 1.518(3) . ?
C4G1 H4G3 0.9700 . ?
C4G1 H4G4 0.9700 . ?
C4D C4G2 1.506(3) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
C4G2 C4B2 1.518(3) . ?
C4G2 H4G5 0.9700 . ?
C4G2 H4G6 0.9700 . ?
C4B2 H4B3 0.9700 . ?
C4B2 H4B4 0.9700 . ?
N0M C0M 1.449(2) . ?
N0M H5 0.87(2) . ?
C0M H0M1 0.9600 . ?
C0M H0M2 0.9600 . ?
C0M H0M3 0.9600 . ?
O1W H1W 0.82(4) . ?
O1W H2W 0.76(7) . ?
O1S C1S 1.408(10) . ?
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
C2 C4 O C0' 66.1(2) . . . . ?
C1 C4 O C0' -175.86(18) . . . . ?
C3 C4 O C0' -57.7(2) . . . . ?
C4 O C0' O0 -4.8(3) . . . . ?
C4 O C0' N1 175.55(16) . . . . ?
O0 C0' N1 C1A -1.6(3) . . . . ?
O C0' N1 C1A 178.07(15) . . . . ?
C0' N1 C1A C1B2 69.2(2) . . . . ?
C0' N1 C1A C1B1 -170.23(17) . . . . ?
C0' N1 C1A C1' -53.1(2) . . . . ?
N1 C1A C1' O1 136.38(18) . . . . ?
C1B2 C1A C1' O1 13.8(2) . . . . ?
C1B1 C1A C1' O1 -107.1(2) . . . . ?
N1 C1A C1' N2 -46.2(2) . . . . ?
C1B2 C1A C1' N2 -168.81(17) . . . . ?
C1B1 C1A C1' N2 70.3(2) . . . . ?
O1 C1' N2 C2G 2.6(3) . . . . ?
C1A C1' N2 C2G -174.75(15) . . . . ?
C1' N2 C2G C2B -106.8(2) . . . . ?
N2 C2G C2B C2B2 -55.4(2) . . . . ?
N2 C2G C2B C2B1 -173.59(17) . . . . ?
N2 C2G C2B C2A 63.9(2) . . . . ?
C2B2 C2B C2A C2' -165.04(14) . . . . ?
C2B1 C2B C2A C2' -44.0(2) . . . . ?
C2G C2B C2A C2' 75.69(18) . . . . ?
C2B C2A C2' O2 103.25(19) . . . . ?
C2B C2A C2' N3 -77.37(19) . . . . ?
C2B2 C2B C2B1 C2G1 49.1(2) . . . . ?
C2G C2B C2B1 C2G1 166.63(18) . . . . ?
C2A C2B C2B1 C2G1 -71.4(2) . . . . ?
C2B C2B1 C2G1 C2D -54.0(3) . . . . ?
C2B1 C2G1 C2D C2G2 56.9(3) . . . . ?
C2B1 C2B C2B2 C2G2 -50.0(3) . . . . ?
C2G C2B C2B2 C2G2 -166.6(2) . . . . ?
C2A C2B C2B2 C2G2 72.5(2) . . . . ?
C2G1 C2D C2G2 C2B2 -57.6(3) . . . . ?
C2B C2B2 C2G2 C2D 55.4(3) . . . . ?
O2 C2' N3 C3A 4.7(3) . . . . ?
C2A C2' N3 C3A -174.67(15) . . . . ?
C2' N3 C3A C3B2 -67.5(2) . . . . ?
C2' N3 C3A C3' 58.4(2) . . . . ?
C2' N3 C3A C3B1 172.93(16) . . . . ?
N3 C3A C3' O3 35.8(2) . . . . ?
C3B2 C3A C3' O3 159.53(17) . . . . ?
C3B1 C3A C3' O3 -78.91(19) . . . . ?
N3 C3A C3' N4 -148.31(14) . . . . ?
C3B2 C3A C3' N4 -24.6(2) . . . . ?
C3B1 C3A C3' N4 96.99(17) . . . . ?
O3 C3' N4 C4G 2.4(3) . . . . ?
C3A C3' N4 C4G -173.44(14) . . . . ?
C3' N4 C4G C4B -103.85(18) . . . . ?
N4 C4G C4B C4B1 -169.07(15) . . . . ?
N4 C4G C4B C4A -46.82(19) . . . . ?
N4 C4G C4B C4B2 72.76(18) . . . . ?
C4B1 C4B C4A C4' 70.10(19) . . . . ?
C4G C4B C4A C4' -50.1(2) . . . . ?
C4B2 C4B C4A C4' -169.64(15) . . . . ?
C4B C4A C4' O4 61.6(2) . . . . ?
C4B C4A C4' N0M -121.05(17) . . . . ?
C4G C4B C4B1 C4G1 -167.58(17) . . . . ?
C4A C4B C4B1 C4G1 70.2(2) . . . . ?
C4B2 C4B C4B1 C4G1 -49.8(2) . . . . ?
C4B C4B1 C4G1 C4D 53.5(2) . . . . ?
C4B1 C4G1 C4D C4G2 -55.6(3) . . . . ?
C4G1 C4D C4G2 C4B2 56.3(2) . . . . ?
C4D C4G2 C4B2 C4B -55.5(2) . . . . ?
C4B1 C4B C4B2 C4G2 51.2(2) . . . . ?
C4G C4B C4B2 C4G2 168.52(15) . . . . ?
C4A C4B C4B2 C4G2 -70.32(19) . . . . ?
O4 C4' N0M C0M 2.6(3) . . . . ?
C4A C4' N0M C0M -174.71(17) . . . . ?
