#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215478.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_7215478
loop_
_publ_author_name
'Adalder, Tapas Kumar'
'Dastidar, Parthasarathi'
_publ_section_title
;
 The role of secondary ammonium cations in controlling the conformation of
 C3-symmetric acid moieties and its implication for the design of
 supramolecular capsules
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4867
_journal_paper_doi               10.1039/c3ce42655f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C18 H23 O6, C8 H26 N'
_chemical_formula_sum            'C26 H43 N O6'
_chemical_formula_weight         461.58
_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                 104.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.663(3)
_cell_length_b                   10.0805(10)
_cell_length_c                   16.7716(17)
_cell_measurement_temperature    296(2)
_cell_volume                     5178.8(9)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'MERCURY 2.3, PLATON'
_computing_publication_material  'MERCURY 2.3, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30072
_diffrn_reflns_theta_full        20.18
_diffrn_reflns_theta_max         20.18
_diffrn_reflns_theta_min         0.66
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0495
_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)+(0.0779P)²+2.5946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                3719
_reflns_number_total             4950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42655f2.cif
_cod_data_source_block           tapas1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215472--7215483.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7215478
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
O1 O 0.31216(9) 0.4631(3) 0.89628(17) 0.0643(8) Uani 1 1 d . . .
H1 H 0.3306 0.4647 0.9405 0.096 Uiso 1 1 calc R . .
O2 O 0.35343(11) 0.6204(3) 0.86703(17) 0.0792(10) Uani 1 1 d . . .
O3 O 0.40414(9) 0.2015(3) 0.62887(18) 0.0602(8) Uani 1 1 d . . .
O4 O 0.36801(8) 0.0514(2) 0.54241(15) 0.0466(7) Uani 1 1 d . . .
O5 O 0.42990(8) 0.8847(2) 0.59584(17) 0.0535(8) Uani 1 1 d . . .
H5 H 0.4093 0.9347 0.5776 0.080 Uiso 1 1 calc R . .
O6 O 0.44110(8) 0.6762(3) 0.62844(17) 0.0546(8) Uani 1 1 d . . .
N1 N 0.45027(9) 0.4222(3) 0.70131(19) 0.0450(8) Uani 1 1 d . . .
H1A H 0.4419 0.4857 0.6628 0.054 Uiso 1 1 calc R . .
H1B H 0.4353 0.3479 0.6825 0.054 Uiso 1 1 calc R . .
C1 C 0.32264(14) 0.5482(4) 0.8459(2) 0.0437(10) Uani 1 1 d . . .
C2 C 0.29150(11) 0.5502(4) 0.7619(2) 0.0407(10) Uani 1 1 d . . .
H2A H 0.2762 0.6343 0.7543 0.049 Uiso 1 1 calc R . .
H2B H 0.2700 0.4807 0.7591 0.049 Uiso 1 1 calc R . .
C3 C 0.31342(11) 0.5308(3) 0.6913(2) 0.0330(9) Uani 1 1 d . . .
C4 C 0.31546(11) 0.4032(3) 0.6593(2) 0.0337(9) Uani 1 1 d . . .
C5 C 0.29896(12) 0.2846(4) 0.6975(2) 0.0454(10) Uani 1 1 d . . .
H5A H 0.3030 0.3008 0.7559 0.055 Uiso 1 1 calc R . .
H5B H 0.3163 0.2076 0.6916 0.055 Uiso 1 1 calc R . .
C6 C 0.25115(13) 0.2541(4) 0.6590(3) 0.0625(12) Uani 1 1 d . . .
H6A H 0.2333 0.3225 0.6735 0.094 Uiso 1 1 calc R . .
H6B H 0.2438 0.1703 0.6790 0.094 Uiso 1 1 calc R . .
H6C H 0.2461 0.2504 0.6001 0.094 Uiso 1 1 calc R . .
C7 C 0.33261(11) 0.3866(3) 0.5905(2) 0.0323(9) Uani 1 1 d . . .
C8 C 0.33118(12) 0.2510(3) 0.5508(2) 0.0389(10) Uani 1 1 d . . .
H8A H 0.3067 0.2028 0.5616 0.047 Uiso 1 1 calc R . .
H8B H 0.3252 0.2635 0.4917 0.047 Uiso 1 1 calc R . .
C9 C 0.37126(13) 0.1645(4) 0.5772(2) 0.0368(10) Uani 1 1 d . . .
C10 C 0.35009(11) 0.4937(3) 0.5577(2) 0.0318(9) Uani 1 1 d . . .
C11 C 0.36919(12) 0.4738(4) 0.4841(2) 0.0429(10) Uani 1 1 d . . .
H11A H 0.3808 0.3844 0.4860 0.051 Uiso 1 1 calc R . .
H11B H 0.3933 0.5350 0.4885 0.051 Uiso 1 1 calc R . .
C12 C 0.33627(13) 0.4947(4) 0.4009(2) 0.0564(12) Uani 1 1 d . . .
H12A H 0.3120 0.4357 0.3964 0.085 Uiso 1 1 calc R . .
H12B H 0.3501 0.4768 0.3572 0.085 Uiso 1 1 calc R . .
H12C H 0.3261 0.5848 0.3969 0.085 Uiso 1 1 calc R . .
C13 C 0.34914(11) 0.6201(3) 0.5917(2) 0.0320(9) Uani 1 1 d . . .
C14 C 0.36833(11) 0.7376(3) 0.5568(2) 0.0383(10) Uani 1 1 d . . .
H14A H 0.3651 0.7228 0.4984 0.046 Uiso 1 1 calc R . .
H14B H 0.3517 0.8163 0.5623 0.046 Uiso 1 1 calc R . .
C15 C 0.41552(13) 0.7630(4) 0.5972(2) 0.0389(10) Uani 1 1 d . . .
C16 C 0.33064(11) 0.6400(3) 0.6583(2) 0.0308(9) Uani 1 1 d . . .
C17 C 0.32877(12) 0.7777(3) 0.6929(2) 0.0434(10) Uani 1 1 d . . .
H17A H 0.3542 0.8272 0.6875 0.052 Uiso 1 1 calc R . .
H17B H 0.3302 0.7707 0.7512 0.052 Uiso 1 1 calc R . .
C18 C 0.28807(14) 0.8540(4) 0.6508(3) 0.0674(13) Uani 1 1 d . . .
H18A H 0.2881 0.8704 0.5944 0.101 Uiso 1 1 calc R . .
H18B H 0.2876 0.9370 0.6786 0.101 Uiso 1 1 calc R . .
H18C H 0.2627 0.8031 0.6526 0.101 Uiso 1 1 calc R . .
C19 C 0.43904(14) 0.4652(4) 0.7787(3) 0.0580(12) Uani 1 1 d . . .
H19A H 0.4082 0.4863 0.7655 0.070 Uiso 1 1 calc R . .
H19B H 0.4549 0.5461 0.7978 0.070 Uiso 1 1 calc R . .
C20 C 0.44861(14) 0.3663(4) 0.8481(3) 0.0595(12) Uani 1 1 d . . .
H20 H 0.4784 0.3333 0.8552 0.071 Uiso 1 1 calc R . .
C21 C 0.4180(2) 0.2512(6) 0.8308(3) 0.128(3) Uani 1 1 d . . .
H21A H 0.3885 0.2826 0.8206 0.192 Uiso 1 1 calc R . .
H21B H 0.4241 0.1926 0.8774 0.192 Uiso 1 1 calc R . .
H21C H 0.4217 0.2045 0.7832 0.192 Uiso 1 1 calc R . .
C22 C 0.4458(2) 0.4356(6) 0.9264(3) 0.117(2) Uani 1 1 d . . .
H22A H 0.4172 0.4730 0.9191 0.176 Uiso 1 1 calc R . .
H22B H 0.4673 0.5050 0.9389 0.176 Uiso 1 1 calc R . .
H22C H 0.4512 0.3728 0.9709 0.176 Uiso 1 1 calc R . .
C23 C 0.49806(13) 0.3961(4) 0.7134(3) 0.0653(13) Uani 1 1 d . A .
H23A H 0.5141 0.4720 0.7412 0.078 Uiso 1 1 calc R . .
H23B H 0.5060 0.3202 0.7497 0.078 Uiso 1 1 calc R . .
C24 C 0.51231(17) 0.3705(8) 0.6381(3) 0.128(3) Uani 1 1 d D . .
C25A C 0.4939(4) 0.4125(12) 0.5535(7) 0.092(3) Uiso 0.48 1 d PD A 1
C25B C 0.4908(3) 0.3056(11) 0.5744(7) 0.086(3) Uiso 0.52 1 d P A 2
C26 C 0.56165(17) 0.3502(7) 0.6614(4) 0.133(3) Uani 1 1 d . A .
H26A H 0.5715 0.3359 0.6124 0.199 Uiso 1 1 calc R . .
H26B H 0.5689 0.2743 0.6968 0.199 Uiso 1 1 calc R . .
H26C H 0.5757 0.4275 0.6895 0.199 Uiso 1 1 calc R . .
O1' O 0.18402(9) -0.0337(3) 0.57399(19) 0.0638(8) Uani 1 1 d . . .
H1' H 0.1662 -0.0263 0.6016 0.096 Uiso 1 1 calc R . .
O2' O 0.14619(11) 0.1303(3) 0.50707(19) 0.0784(10) Uani 1 1 d . . .
O3' O 0.09453(9) -0.3087(3) 0.22272(18) 0.0580(8) Uani 1 1 d . . .
O4' O 0.13054(8) -0.4584(2) 0.17003(15) 0.0451(7) Uani 1 1 d . . .
O5' O 0.07017(8) 0.3715(2) 0.16091(18) 0.0534(8) Uani 1 1 d . . .
H5' H 0.0908 0.4223 0.1647 0.080 Uiso 1 1 calc R . .
O6' O 0.05923(8) 0.1628(3) 0.18028(17) 0.0565(8) Uani 1 1 d . . .
N1' N 0.04829(9) 0.5843(3) 0.74857(18) 0.0433(8) Uani 1 1 d . . .
H1'1 H 0.0569 0.5228 0.7171 0.052 Uiso 1 1 calc R . .
H1'2 H 0.0630 0.6595 0.7451 0.052 Uiso 1 1 calc R . .
C1' C 0.17558(13) 0.0533(4) 0.5147(2) 0.0404(10) Uani 1 1 d . . .
C2' C 0.20678(11) 0.0501(4) 0.4605(2) 0.0380(10) Uani 1 1 d . . .
H2'1 H 0.2282 -0.0191 0.4802 0.046 Uiso 1 1 calc R . .
H2'2 H 0.2223 0.1340 0.4659 0.046 Uiso 1 1 calc R . .
C3' C 0.18544(11) 0.0256(3) 0.3697(2) 0.0312(9) Uani 1 1 d . . .
C4' C 0.18315(11) -0.1044(3) 0.3387(2) 0.0323(9) Uani 1 1 d . . .
C5' C 0.19717(11) -0.2209(3) 0.3965(2) 0.0418(10) Uani 1 1 d . . .
H5'1 H 0.1789 -0.2965 0.3748 0.050 Uiso 1 1 calc R . .
H5'2 H 0.1920 -0.1988 0.4495 0.050 Uiso 1 1 calc R . .
C6' C 0.24498(12) -0.2618(4) 0.4099(3) 0.0558(12) Uani 1 1 d . . .
H6'1 H 0.2499 -0.2925 0.3588 0.084 Uiso 1 1 calc R . .
H6'2 H 0.2516 -0.3317 0.4500 0.084 Uiso 1 1 calc R . .
H6'3 H 0.2635 -0.1869 0.4293 0.084 Uiso 1 1 calc R . .
C7' C 0.16705(11) -0.1258(3) 0.2543(2) 0.0324(9) Uani 1 1 d . . .
C8' C 0.16836(12) -0.2628(3) 0.2187(2) 0.0405(10) Uani 1 1 d . . .
H8'1 H 0.1917 -0.3117 0.2555 0.049 Uiso 1 1 calc R . .
H8'2 H 0.1761 -0.2535 0.1667 0.049 Uiso 1 1 calc R . .
C9' C 0.12728(13) -0.3466(4) 0.2037(2) 0.0361(9) Uani 1 1 d . . .
C10' C 0.15042(11) -0.0196(3) 0.2015(2) 0.0327(9) Uani 1 1 d . . .
C11' C 0.13263(12) -0.0438(4) 0.1096(2) 0.0459(10) Uani 1 1 d . . .
H11C H 0.1086 0.0167 0.0886 0.055 Uiso 1 1 calc R . .
H11D H 0.1211 -0.1334 0.1014 0.055 Uiso 1 1 calc R . .
C12' C 0.16626(15) -0.0262(4) 0.0596(3) 0.0664(13) Uani 1 1 d . . .
H12D H 0.1757 0.0645 0.0627 0.100 Uiso 1 1 calc R . .
H12E H 0.1534 -0.0493 0.0031 0.100 Uiso 1 1 calc R . .
H12F H 0.1909 -0.0828 0.0815 0.100 Uiso 1 1 calc R . .
C13' C 0.15092(11) 0.1085(3) 0.2338(2) 0.0315(9) Uani 1 1 d . . .
C14' C 0.13190(11) 0.2241(3) 0.1783(2) 0.0367(9) Uani 1 1 d . . .
H14C H 0.1486 0.3034 0.1984 0.044 Uiso 1 1 calc R . .
H14D H 0.1349 0.2064 0.1232 0.044 Uiso 1 1 calc R . .
C15' C 0.08470(13) 0.2495(4) 0.1741(2) 0.0380(10) Uani 1 1 d . . .
C16' C 0.16908(10) 0.1322(3) 0.3178(2) 0.0288(9) Uani 1 1 d . . .
C17' C 0.17111(12) 0.2713(3) 0.3522(2) 0.0420(10) Uani 1 1 d . . .
H17C H 0.1684 0.2668 0.4085 0.050 Uiso 1 1 calc R . .
H17D H 0.1464 0.3215 0.3203 0.050 Uiso 1 1 calc R . .
C18' C 0.21283(14) 0.3449(4) 0.3516(3) 0.0681(13) Uani 1 1 d . . .
H18D H 0.2375 0.2908 0.3770 0.102 Uiso 1 1 calc R . .
H18E H 0.2140 0.4264 0.3817 0.102 Uiso 1 1 calc R . .
H18F H 0.2133 0.3639 0.2958 0.102 Uiso 1 1 calc R . .
C19' C 0.05984(14) 0.5382(4) 0.8354(3) 0.0555(12) Uani 1 1 d . . .
H19C H 0.0909 0.5201 0.8517 0.067 Uiso 1 1 calc R . .
H19D H 0.0448 0.4552 0.8382 0.067 Uiso 1 1 calc R . .
C20' C 0.04908(14) 0.6331(4) 0.8971(2) 0.0547(11) Uani 1 1 d . . .
H20' H 0.0185 0.6604 0.8774 0.066 Uiso 1 1 calc R . .
C21' C 0.0549(2) 0.5615(6) 0.9790(3) 0.118(2) Uani 1 1 d . . .
H21D H 0.0837 0.5242 0.9954 0.177 Uiso 1 1 calc R . .
H21E H 0.0337 0.4918 0.9732 0.177 Uiso 1 1 calc R . .
H21F H 0.0510 0.6232 1.0202 0.177 Uiso 1 1 calc R . .
C22' C 0.0772(2) 0.7534(6) 0.9082(4) 0.124(2) Uani 1 1 d . . .
H22D H 0.1073 0.7275 0.9250 0.186 Uiso 1 1 calc R . .
H22E H 0.0704 0.8093 0.9496 0.186 Uiso 1 1 calc R . .
H22F H 0.0719 0.8010 0.8570 0.186 Uiso 1 1 calc R . .
C23' C 0.00066(13) 0.6095(4) 0.7153(3) 0.0626(13) Uani 1 1 d . B .
H23C H -0.0152 0.5341 0.7289 0.075 Uiso 1 1 calc R . .
H23D H -0.0072 0.6863 0.7432 0.075 Uiso 1 1 calc R . .
C24' C -0.01404(17) 0.6324(8) 0.6259(3) 0.129(3) Uani 1 1 d D . .
C25' C 0.0057(4) 0.5951(12) 0.5595(7) 0.091(3) Uiso 0.48 1 d PD B 1
C27' C 0.0077(3) 0.6996(11) 0.5821(7) 0.086(3) Uiso 0.52 1 d P B 2
C26' C -0.06336(16) 0.6500(7) 0.6027(3) 0.122(2) Uani 1 1 d . B .
H26D H -0.0708 0.7277 0.6292 0.183 Uiso 1 1 calc R . .
H26E H -0.0768 0.5736 0.6201 0.183 Uiso 1 1 calc R . .
H26F H -0.0736 0.6596 0.5440 0.183 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C19 N1 C23 112.8(3) .
O2 C1 O1 122.0(4) .
O2 C1 C2 124.2(4) .
O1 C1 C2 113.7(4) .
C1 C2 C3 113.9(3) .
C4 C3 C16 120.6(3) .
C4 C3 C2 119.2(3) .
C16 C3 C2 120.2(3) .
C3 C4 C7 119.3(3) .
C3 C4 C5 120.6(3) .
C7 C4 C5 120.1(3) .
C4 C5 C6 113.2(3) .
C10 C7 C4 120.5(3) .
C10 C7 C8 119.9(3) .
C4 C7 C8 119.5(3) .
C9 C8 C7 117.6(3) .
O3 C9 O4 123.4(3) 1
O3 C9 O4 123.4(3) .
O3 C9 C8 121.9(3) 1
O3 C9 C8 121.9(3) .
O4 C9 C8 114.7(3) .
C7 C10 C13 119.7(3) .
C7 C10 C11 119.9(3) .
C13 C10 C11 120.4(3) .
C10 C11 C12 113.8(3) .
C10 C13 C16 120.8(3) .
C10 C13 C14 120.1(3) .
C16 C13 C14 119.1(3) .
C15 C14 C13 114.2(3) .
O6 C15 O5 119.0(3) 1
O6 C15 O5 119.0(3) .
O6 C15 C14 123.4(3) 1
O6 C15 C14 123.4(3) .
O5 C15 C14 117.6(3) .
C13 C16 C3 119.0(3) .
C13 C16 C17 120.1(3) .
C3 C16 C17 120.8(3) .
C16 C17 C18 113.5(3) .
N1 C19 C20 115.8(3) .
C21 C20 C19 111.7(4) .
C21 C20 C22 110.5(5) .
C19 C20 C22 108.8(4) .
C24 C23 N1 115.7(4) .
C25B C24 C25A 48.9(6) .
C25B C24 C23 126.1(7) .
C25A C24 C23 130.8(6) .
C25B C24 C26 115.8(7) .
C25A C24 C26 114.9(6) .
C23 C24 C26 108.7(5) .
C19' N1' C23' 113.3(3) .
O2' C1' O1' 121.6(4) .
O2' C1' C2' 124.3(4) .
O1' C1' C2' 114.1(4) .
C1' C2' C3' 114.5(3) .
C16' C3' C4' 120.7(3) .
C16' C3' C2' 120.0(3) .
C4' C3' C2' 119.3(3) .
C7' C4' C3' 119.4(3) .
C7' C4' C5' 120.1(3) .
C3' C4' C5' 120.4(3) .
C4' C5' C6' 114.9(3) .
C4' C7' C10' 120.3(3) .
C4' C7' C8' 120.2(3) .
C10' C7' C8' 119.5(3) .
C7' C8' C9' 117.8(3) .
O3' C9' O4' 124.1(3) .
O3' C9' C8' 122.1(3) .
O4' C9' C8' 113.8(3) .
C13' C10' C7' 119.6(3) .
C13' C10' C11' 120.4(3) .
C7' C10' C11' 120.0(3) .
C10' C11' C12' 114.1(3) .
C10' C13' C16' 120.6(3) .
C10' C13' C14' 120.5(3) .
C16' C13' C14' 118.9(3) .
C15' C14' C13' 113.4(3) .
O6' C15' O5' 118.6(3) .
O6' C15' C14' 123.3(3) .
O5' C15' C14' 118.1(3) .
C3' C16' C13' 119.3(3) .
C3' C16' C17' 120.1(3) .
C13' C16' C17' 120.6(3) .
C16' C17' C18' 113.8(3) .
N1' C19' C20' 115.6(3) .
C22' C20' C19' 111.8(4) .
C22' C20' C21' 110.0(4) .
C19' C20' C21' 108.7(4) .
C24' C23' N1' 116.0(4) .
C27' C24' C25' 47.1(6) .
C27' C24' C23' 125.1(7) .
C25' C24' C23' 130.7(6) .
C27' C24' C26' 116.4(7) .
C25' C24' C26' 116.4(6) .
C23' C24' C26' 108.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.305(4) .
O2 C1 1.196(4) .
O3 O3 0.000(8) 1
O3 C9 1.232(4) .
O4 C9 1.273(4) .
O5 C15 1.311(4) .
O6 C15 1.218(4) .
N1 C19 1.493(5) .
N1 C23 1.498(5) .
C1 C2 1.501(5) .
C2 C3 1.528(5) .
C3 C4 1.402(5) .
C3 C16 1.403(5) .
C4 C7 1.405(5) .
C4 C5 1.510(5) .
C5 C6 1.519(5) .
C7 C10 1.389(5) .
C7 C8 1.515(5) .
C8 C9 1.511(5) .
C9 O3 1.232(4) 1
C10 C13 1.399(5) .
C10 C11 1.519(5) .
C11 C12 1.531(5) .
C13 C16 1.401(5) .
C13 C14 1.516(5) .
C14 C15 1.498(5) .
C15 O6 1.218(4) 1
C16 C17 1.511(5) .
C17 C18 1.513(5) .
C19 C20 1.504(6) .
C20 C21 1.493(6) .
C20 C22 1.509(6) .
C23 C24 1.468(7) .
C24 C25B 1.289(11) .
C24 C25A 1.454(11) .
C24 C26 1.525(7) .
O1' C1' 1.302(4) .
O2' C1' 1.193(4) .
O3' C9' 1.221(4) .
O4' C9' 1.276(4) .
O5' C15' 1.312(4) .
O6' C15' 1.212(4) .
N1' C19' 1.484(5) .
N1' C23' 1.491(5) .
C1' C2' 1.502(5) .
C2' C3' 1.522(5) .
C3' C16' 1.397(5) .
C3' C4' 1.405(5) .
C4' C7' 1.395(5) .
C4' C5' 1.516(5) .
C5' C6' 1.530(5) .
C7' C10' 1.404(5) .
C7' C8' 1.509(5) .
C8' C9' 1.518(5) .
C10' C13' 1.399(5) .
C10' C11' 1.521(5) .
C11' C12' 1.523(5) .
C13' C16' 1.401(5) .
C13' C14' 1.517(5) .
C14' C15' 1.500(5) .
C16' C17' 1.512(5) .
C17' C18' 1.517(5) .
C19' C20' 1.509(5) .
C20' C22' 1.487(6) .
C20' C21' 1.522(6) .
C23' C24' 1.470(6) .
C24' C27' 1.314(12) .
C24' C25' 1.459(11) .
C24' C26' 1.521(7) .
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
N1' H1'2 O3' 0.90 1.89 2.788(4) 171.7 4_566
N1' H1'1 O6' 0.90 1.98 2.800(4) 151.2 4_566
O5' H5' O4' 0.82 1.73 2.543(3) 174.3 1_565
O1' H1' O4' 0.82 1.81 2.617(4) 168.9 4_556
N1 H1B O3 0.90 1.87 2.768(4) 172.2 1
N1 H1A O6 0.90 2.00 2.820(4) 150.2 1
O5 H5 O4 0.82 1.75 2.564(3) 175.4 1_565
O1 H1 O4 0.82 1.82 2.638(4) 172.3 4_566
