#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106464.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_7106464
loop_
_publ_author_name
"'Wei Qiang Ong"
'Huaiqing Zhao'
'Zhiyun Du'
'Jared Ze Yang Yeh'
'Changliang Ren'
'Leon Zhen Wei Tan'
'Kun Zhang'
'Huaqiang Zeng'
_publ_section_title
;
 Computational prediction and experimental verification of pyridine-based
 helical oligoamides containing four repeating units per helical turn
;
_journal_name_full               Chem.Commun.
_journal_page_first              6416
_journal_paper_doi               10.1039/c1cc11532d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C37 H32 N10 O8'
_chemical_formula_weight         744.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0823(7)
_cell_length_b                   16.6905(14)
_cell_length_c                   25.880(2)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.57
_cell_volume                     3462.8(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24661
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+1.0342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                6080
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11532d.txt
_cod_data_source_block           b042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 1.20600(17) 0.24281(9) 0.16219(6) 0.0385(4) Uani 1 1 d . . .
O2 O 0.40671(18) 0.08128(9) 0.01287(5) 0.0329(3) Uani 1 1 d . . .
O3 O 0.04971(18) -0.07981(9) 0.24850(6) 0.0400(4) Uani 1 1 d . . .
O4 O 0.55953(17) 0.17819(8) 0.44592(5) 0.0297(3) Uani 1 1 d . . .
O5 O 0.90114(16) 0.42323(8) 0.23652(5) 0.0285(3) Uani 1 1 d . . .
O6 O 0.76199(19) 0.34440(9) 0.17451(5) 0.0386(4) Uani 1 1 d D . .
N1 N 1.00314(18) 0.14908(9) 0.29275(6) 0.0264(3) Uani 1 1 d . . .
N2 N 1.01705(19) 0.17934(10) 0.20732(6) 0.0258(3) Uani 1 1 d . . .
H2N H 0.923(3) 0.1531(14) 0.2013(9) 0.037(6) Uiso 1 1 d . . .
N3 N 0.82216(18) 0.14647(9) 0.12114(6) 0.0214(3) Uani 1 1 d . . .
N4 N 0.56944(19) 0.09302(9) 0.09182(6) 0.0234(3) Uani 1 1 d . . .
H4N H 0.566(2) 0.0882(11) 0.1233(8) 0.019(5) Uiso 1 1 d . . .
N5 N 0.32554(18) 0.03166(9) 0.14074(6) 0.0217(3) Uani 1 1 d . . .
N6 N 0.24841(19) 0.00117(9) 0.22012(6) 0.0239(3) Uani 1 1 d . . .
H6N H 0.341(3) 0.0268(14) 0.2328(9) 0.041(6) Uiso 1 1 d . . .
N7 N 0.36026(18) 0.04310(8) 0.31608(6) 0.0197(3) Uani 1 1 d . . .
N8 N 0.54157(18) 0.12774(9) 0.36301(6) 0.0208(3) Uani 1 1 d . . .
H8N H 0.565(3) 0.1401(13) 0.3316(9) 0.030(6) Uiso 1 1 d . . .
N9 N 0.68371(17) 0.25504(8) 0.32953(5) 0.0185(3) Uani 1 1 d . . .
N10 N 0.75403(18) 0.31118(9) 0.25568(5) 0.0189(3) Uani 1 1 d . . .
H10N H 0.686(3) 0.2749(13) 0.2380(8) 0.029(5) Uiso 1 1 d . . .
C1 C 1.0473(2) 0.16080(13) 0.34395(8) 0.0321(4) Uani 1 1 d . . .
H1 H 0.9954 0.1290 0.3678 0.039 Uiso 1 1 calc R . .
C2 C 1.1640(3) 0.21665(13) 0.36368(9) 0.0376(5) Uani 1 1 d . . .
H2 H 1.1911 0.2238 0.4002 0.045 Uiso 1 1 calc R . .
C3 C 1.2406(3) 0.26200(13) 0.32874(9) 0.0381(5) Uani 1 1 d . . .
H3 H 1.3215 0.3010 0.3413 0.046 Uiso 1 1 calc R . .
C4 C 1.2000(2) 0.25084(12) 0.27573(9) 0.0323(5) Uani 1 1 d . . .
H4 H 1.2528 0.2809 0.2513 0.039 Uiso 1 1 calc R . .
C5 C 1.0781(2) 0.19365(11) 0.25946(8) 0.0256(4) Uani 1 1 d . . .
C6 C 1.0754(2) 0.20590(11) 0.16341(8) 0.0259(4) Uani 1 1 d . . .
C7 C 0.9614(2) 0.18637(11) 0.11447(7) 0.0249(4) Uani 1 1 d . . .
C8 C 0.9993(2) 0.21065(12) 0.06622(8) 0.0329(5) Uani 1 1 d . . .
H8 H 1.0988 0.2395 0.0629 0.040 Uiso 1 1 calc R . .
C9 C 0.8874(3) 0.19148(12) 0.02284(8) 0.0336(5) Uani 1 1 d . . .
H9 H 0.9107 0.2064 -0.0109 0.040 Uiso 1 1 calc R . .
C10 C 0.7423(2) 0.15080(12) 0.02858(7) 0.0287(4) Uani 1 1 d . . .
H10 H 0.6645 0.1372 -0.0008 0.034 Uiso 1 1 calc R . .
C11 C 0.7137(2) 0.13030(10) 0.07925(7) 0.0221(4) Uani 1 1 d . . .
C12 C 0.4291(2) 0.07224(10) 0.05990(7) 0.0230(4) Uani 1 1 d . . .
C13 C 0.2971(2) 0.03454(10) 0.08848(7) 0.0228(4) Uani 1 1 d . . .
C14 C 0.1532(2) 0.00460(11) 0.06006(8) 0.0294(4) Uani 1 1 d . . .
H14 H 0.1373 0.0072 0.0231 0.035 Uiso 1 1 calc R . .
C15 C 0.0336(2) -0.02919(12) 0.08705(8) 0.0326(5) Uani 1 1 d . . .
H15 H -0.0660 -0.0502 0.0686 0.039 Uiso 1 1 calc R . .
C16 C 0.0589(2) -0.03236(11) 0.14077(8) 0.0286(4) Uani 1 1 d . . .
H16 H -0.0222 -0.0551 0.1600 0.034 Uiso 1 1 calc R . .
C17 C 0.2092(2) -0.00070(10) 0.16606(7) 0.0224(4) Uani 1 1 d . . .
C18 C 0.1701(2) -0.03603(11) 0.25709(8) 0.0257(4) Uani 1 1 d . . .
C19 C 0.2482(2) -0.01636(10) 0.31157(7) 0.0233(4) Uani 1 1 d . . .
C20 C 0.2010(3) -0.05759(11) 0.35395(8) 0.0292(4) Uani 1 1 d . . .
H20 H 0.1218 -0.0999 0.3494 0.035 Uiso 1 1 calc R . .
C21 C 0.2733(3) -0.03473(11) 0.40303(8) 0.0295(4) Uani 1 1 d . . .
H21 H 0.2448 -0.0621 0.4329 0.035 Uiso 1 1 calc R . .
C22 C 0.3872(2) 0.02776(11) 0.40907(7) 0.0254(4) Uani 1 1 d . . .
H22 H 0.4363 0.0447 0.4426 0.030 Uiso 1 1 calc R . .
C23 C 0.4270(2) 0.06493(10) 0.36362(7) 0.0211(4) Uani 1 1 d . . .
C24 C 0.5882(2) 0.18228(11) 0.40081(7) 0.0213(4) Uani 1 1 d . . .
C25 C 0.6836(2) 0.25175(10) 0.38112(7) 0.0201(4) Uani 1 1 d . . .
C26 C 0.7642(2) 0.30719(10) 0.41544(7) 0.0222(4) Uani 1 1 d . . .
H26 H 0.7605 0.3035 0.4519 0.027 Uiso 1 1 calc R . .
C27 C 0.8507(2) 0.36839(11) 0.39414(7) 0.0242(4) Uani 1 1 d . A .
H27 H 0.9082 0.4073 0.4164 0.029 Uiso 1 1 calc R . .
C28 C 0.8540(2) 0.37322(10) 0.34115(7) 0.0220(4) Uani 1 1 d . . .
H28 H 0.9135 0.4146 0.3264 0.026 Uiso 1 1 calc R A .
C29 C 0.7657(2) 0.31441(10) 0.30972(6) 0.0182(3) Uani 1 1 d . A .
C30 C 0.8135(2) 0.36536(11) 0.22409(7) 0.0221(4) Uani 1 1 d . A .
C31 C 0.7904(5) 0.4050(3) 0.13617(13) 0.0303(8) Uani 0.540(5) 1 d PDU A 1
H31A H 0.9085 0.4039 0.1297 0.036 Uiso 0.540(5) 1 calc PR A 1
H31B H 0.7656 0.4588 0.1493 0.036 Uiso 0.540(5) 1 calc PR A 1
C32 C 0.6776(4) 0.3875(2) 0.08613(8) 0.0310(7) Uani 0.540(5) 1 d PGDU A 1
C33 C 0.6725(3) 0.44171(18) 0.04518(10) 0.0355(7) Uani 0.540(5) 1 d PGU A 1
H33A H 0.7412 0.4881 0.0485 0.043 Uiso 0.540(5) 1 calc PR A 1
C34 C 0.5668(4) 0.42807(19) -0.00068(9) 0.0367(7) Uani 0.540(5) 1 d PGU A 1
H34A H 0.5632 0.4651 -0.0287 0.044 Uiso 0.540(5) 1 calc PR A 1
C35 C 0.4662(3) 0.3602(2) -0.00558(10) 0.0338(7) Uani 0.540(5) 1 d PGU A 1
H35A H 0.3940 0.3509 -0.0369 0.041 Uiso 0.540(5) 1 calc PR A 1
C36 C 0.4714(4) 0.30604(17) 0.03537(14) 0.0303(7) Uani 0.540(5) 1 d PGU A 1
H36A H 0.4027 0.2597 0.0320 0.036 Uiso 0.540(5) 1 calc PR A 1
C37 C 0.5771(5) 0.31967(19) 0.08122(11) 0.0286(7) Uani 0.540(5) 1 d PGU A 1
H37A H 0.5806 0.2826 0.1092 0.034 Uiso 0.540(5) 1 calc PR A 1
C31A C 0.8227(6) 0.3888(3) 0.13248(14) 0.0278(9) Uani 0.460(5) 1 d PDU A 2
H31C H 0.9384 0.3729 0.1285 0.033 Uiso 0.460(5) 1 calc PR A 2
H31D H 0.8204 0.4472 0.1393 0.033 Uiso 0.460(5) 1 calc PR A 2
C32A C 0.7052(5) 0.3676(2) 0.08414(10) 0.0288(7) Uani 0.460(5) 1 d PGDU A 2
C33A C 0.7382(4) 0.4015(2) 0.03746(11) 0.0329(8) Uani 0.460(5) 1 d PGU A 2
H33B H 0.8328 0.4351 0.0368 0.040 Uiso 0.460(5) 1 calc PR A 2
C34A C 0.6328(4) 0.3862(2) -0.00822(10) 0.0341(8) Uani 0.460(5) 1 d PGU A 2
H34B H 0.6554 0.4093 -0.0401 0.041 Uiso 0.460(5) 1 calc PR A 2
C35A C 0.4944(4) 0.3371(2) -0.00722(12) 0.0313(8) Uani 0.460(5) 1 d PGU A 2
H35B H 0.4224 0.3266 -0.0384 0.038 Uiso 0.460(5) 1 calc PR A 2
C36A C 0.4614(4) 0.3032(2) 0.03946(16) 0.0285(8) Uani 0.460(5) 1 d PGU A 2
H36B H 0.3668 0.2696 0.0401 0.034 Uiso 0.460(5) 1 calc PR A 2
C37A C 0.5668(5) 0.3185(2) 0.08514(12) 0.0268(8) Uani 0.460(5) 1 d PGU A 2
H37B H 0.5443 0.2953 0.1170 0.032 Uiso 0.460(5) 1 calc PR A 2
O1W O 0.54179(17) 0.19913(9) 0.19739(5) 0.0277(3) Uani 1 1 d . . .
H1W H 0.559(3) 0.1554(18) 0.2188(11) 0.061(8) Uiso 1 1 d . . .
H2W H 0.428(4) 0.2062(18) 0.1902(11) 0.067(9) Uiso 1 1 d . . .
O2W O 0.6861(2) 0.08341(10) 0.26126(7) 0.0435(4) Uani 1 1 d . . .
H3W H 0.799(4) 0.0962(18) 0.2708(11) 0.068(9) Uiso 1 1 d . . .
H4W H 0.681(4) 0.030(2) 0.2572(13) 0.083(11) 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
C30 O6 C31A 119.3(2) . . ?
C30 O6 C31 114.4(2) . . ?
C31A O6 C31 15.6(3) . . ?
C5 N1 C1 117.95(17) . . ?
C6 N2 C5 129.36(17) . . ?
C11 N3 C7 118.24(16) . . ?
C12 N4 C11 128.94(16) . . ?
C17 N5 C13 118.05(15) . . ?
C18 N6 C17 128.90(16) . . ?
C23 N7 C19 118.31(15) . . ?
C24 N8 C23 128.24(15) . . ?
C29 N9 C25 118.63(15) . . ?
C30 N10 C29 126.87(15) . . ?
N1 C1 C2 123.2(2) . . ?
C1 C2 C3 118.0(2) . . ?
C4 C3 C2 120.34(19) . . ?
C3 C4 C5 117.4(2) . . ?
N1 C5 N2 113.13(16) . . ?
N1 C5 C4 122.98(18) . . ?
N2 C5 C4 123.83(19) . . ?
O1 C6 N2 125.25(19) . . ?
O1 C6 C7 121.64(17) . . ?
N2 C6 C7 113.11(15) . . ?
N3 C7 C8 123.29(18) . . ?
N3 C7 C6 115.77(16) . . ?
C8 C7 C6 120.92(17) . . ?
C7 C8 C9 117.80(18) . . ?
C10 C9 C8 120.15(18) . . ?
C9 C10 C11 117.67(18) . . ?
N3 C11 N4 112.54(15) . . ?
N3 C11 C10 122.79(17) . . ?
N4 C11 C10 124.65(17) . . ?
O2 C12 N4 125.62(18) . . ?
O2 C12 C13 121.11(16) . . ?
N4 C12 C13 113.27(15) . . ?
N5 C13 C14 123.04(17) . . ?
N5 C13 C12 117.81(15) . . ?
C14 C13 C12 119.15(16) . . ?
C15 C14 C13 118.15(18) . . ?
C16 C15 C14 120.08(17) . . ?
C15 C16 C17 117.52(18) . . ?
N5 C17 N6 113.67(15) . . ?
N5 C17 C16 123.15(17) . . ?
N6 C17 C16 123.16(17) . . ?
O3 C18 N6 125.34(19) . . ?
O3 C18 C19 122.22(17) . . ?
N6 C18 C19 112.43(15) . . ?
N7 C19 C20 123.34(18) . . ?
N7 C19 C18 116.21(15) . . ?
C20 C19 C18 120.44(16) . . ?
C21 C20 C19 117.51(17) . . ?
C20 C21 C22 120.56(17) . . ?
C21 C22 C23 117.24(17) . . ?
N7 C23 N8 112.70(15) . . ?
N7 C23 C22 123.03(16) . . ?
N8 C23 C22 124.27(17) . . ?
O4 C24 N8 125.73(17) . . ?
O4 C24 C25 122.06(16) . . ?
N8 C24 C25 112.21(14) . . ?
N9 C25 C26 123.55(16) . . ?
N9 C25 C24 115.60(15) . . ?
C26 C25 C24 120.85(16) . . ?
C25 C26 C27 117.09(16) . . ?
C28 C27 C26 120.80(16) . . ?
C27 C28 C29 117.47(16) . . ?
N9 C29 N10 112.65(14) . . ?
N9 C29 C28 122.46(16) . . ?
N10 C29 C28 124.90(15) . . ?
O5 C30 O6 123.92(16) . . ?
O5 C30 N10 127.79(17) . . ?
O6 C30 N10 108.28(15) . . ?
O6 C31 C32 108.7(2) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 118.9(2) . . ?
C37 C32 C31 121.1(2) . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C32 120.0 . . ?
O6 C31A C32A 105.3(3) . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A C31A 117.0(2) . . ?
C37A C32A C31A 123.0(2) . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
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
O1 C6 1.226(2) . ?
O2 C12 1.217(2) . ?
O3 C18 1.215(2) . ?
O4 C24 1.221(2) . ?
O5 C30 1.217(2) . ?
O6 C30 1.344(2) . ?
O6 C31A 1.452(4) . ?
O6 C31 1.455(3) . ?
N1 C5 1.340(2) . ?
N1 C1 1.342(3) . ?
N2 C6 1.359(2) . ?
N2 C5 1.397(2) . ?
N3 C11 1.332(2) . ?
N3 C7 1.337(2) . ?
N4 C12 1.360(2) . ?
N4 C11 1.396(2) . ?
N5 C17 1.327(2) . ?
N5 C13 1.344(2) . ?
N6 C18 1.362(2) . ?
N6 C17 1.395(2) . ?
N7 C23 1.330(2) . ?
N7 C19 1.338(2) . ?
N8 C24 1.354(2) . ?
N8 C23 1.400(2) . ?
N9 C29 1.331(2) . ?
N9 C25 1.336(2) . ?
N10 C30 1.348(2) . ?
N10 C29 1.391(2) . ?
C1 C2 1.377(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.397(3) . ?
C6 C7 1.505(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.403(2) . ?
C12 C13 1.511(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.408(3) . ?
C18 C19 1.506(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.403(2) . ?
C24 C25 1.516(2) . ?
C25 C26 1.386(2) . ?
C26 C27 1.390(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.410(2) . ?
C31 C32 1.514(3) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C31A C32A 1.513(3) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
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
N2 H2N N3 0.87(2) 2.13(2) 2.620(2) 114.6(18) .
N4 H4N N5 0.82(2) 2.256(19) 2.678(2) 112.3(16) .
N6 H6N N7 0.89(3) 2.16(2) 2.628(2) 112.6(18) .
N8 H8N N9 0.88(2) 2.15(2) 2.615(2) 112.4(17) .
N8 H8N O2W 0.88(2) 2.37(2) 3.103(2) 140.7(18) .
N10 H10N O1W 0.90(2) 1.94(2) 2.839(2) 178(2) .
O1W H1W O2W 0.92(3) 1.85(3) 2.708(2) 155(3) .
O1W H2W O1 0.92(3) 1.95(3) 2.846(2) 165(3) 1_455
O2W H3W N1 0.94(3) 1.90(3) 2.810(2) 165(3) .
O2W H4W O5 0.89(4) 1.92(4) 2.768(2) 158(3) 2_645
