#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/59/7205902.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_7205902
loop_
_publ_author_name
'Nowicka, Katarzyna'
'Bujacz, Anna'
'Paluch, Piotr'
'Sobczuk, Adam'
'Jeziorna, Agata'
'Ciesielski, Włodzimierz'
'Bujacz, Grzegorz D.'
'Jurczak, Janusz'
'Potrzebowski, Marek J.'
_publ_section_title
;
 Study of host-guest interactions in benzodiazacoronands by means of
 solid state NMR spectroscopy, X-ray diffraction and quantum mechanical
 computations.
;
_journal_issue                   14
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6423
_journal_page_last               6433
_journal_paper_doi               10.1039/c0cp02401e
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration n/a
_chemical_formula_moiety         '4(C27 H27 N3 O7), 5(H2 O)'
_chemical_formula_sum            'C108 H118 N12 O33'
_chemical_formula_weight         2112.14
_chemical_name_common            benzodiazacoronand
_chemical_name_systematic
;
N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa-
-1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide
;
_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                 109.868(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.375(2)
_cell_length_b                   27.574(2)
_cell_length_c                   23.898(3)
_cell_measurement_temperature    100(2)
_cell_volume                     10148(2)
_computing_cell_refinement       DENZO-SCALEPACK
_computing_data_collection       MAR-CCD
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'single axis goniomether with CCD detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si111 crystal'
_diffrn_radiation_source         'DESY Hamburg X13'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80880
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46172
_diffrn_reflns_theta_full        32.65
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0072(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1852
_refine_ls_number_reflns         23305
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+2.9851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                21525
_reflns_number_total             25231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cp02401e.txt
_cod_data_source_block           eter_cor_H20
_cod_original_cell_volume        10148.2(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7205902
_exptl_crystal_f_000'            4455.29
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
O1A O 0.78590(6) 0.58756(3) 0.63168(4) 0.02713(17) Uani 1 1 d . . .
O2A O 0.71322(6) 0.49188(3) 0.58456(3) 0.02457(17) Uani 1 1 d . . .
O3A O 0.90984(6) 0.42817(3) 0.59650(4) 0.0332(2) Uani 1 1 d . . .
O4A O 0.97698(6) 0.49216(3) 0.77044(4) 0.02846(18) Uani 1 1 d . . .
O5A O 0.92044(6) 0.52096(3) 0.85544(4) 0.02979(19) Uani 1 1 d . . .
O6A O 0.66703(8) 0.57220(4) 0.88610(4) 0.0419(2) Uani 1 1 d . . .
O7A O 0.62505(6) 0.57036(3) 0.72760(4) 0.02724(18) Uani 1 1 d . . .
N1A N 0.64565(7) 0.57031(3) 0.62011(4) 0.02334(19) Uani 1 1 d . . .
H1NA H 0.5877(12) 0.5755(6) 0.5994(8) 0.040(4) Uiso 1 1 d . . .
N2A N 0.88641(7) 0.50014(4) 0.63531(5) 0.0268(2) Uani 1 1 d . . .
H2NA H 0.8454(12) 0.5232(7) 0.6349(8) 0.044(5) Uiso 1 1 d . . .
N3A N 0.75955(8) 0.57993(4) 0.83381(5) 0.0335(2) Uani 1 1 d . . .
H3NA H 0.7727(12) 0.5816(7) 0.8013(8) 0.042(5) Uiso 1 1 d . . .
C1A C 0.74012(9) 0.66058(4) 0.54724(5) 0.0284(2) Uani 1 1 d . . .
H1A H 0.7982(11) 0.6470(6) 0.5594(7) 0.034(4) Uiso 1 1 d . . .
C2A C 0.71744(10) 0.70024(5) 0.50940(6) 0.0343(3) Uani 1 1 d . . .
H2A H 0.7604(12) 0.7142(6) 0.4932(8) 0.038(4) Uiso 1 1 d . . .
C3A C 0.63444(10) 0.71981(5) 0.49369(6) 0.0362(3) Uani 1 1 d . . .
H3A H 0.6233(12) 0.7475(7) 0.4670(8) 0.046(5) Uiso 1 1 d . . .
C4A C 0.57427(9) 0.69995(5) 0.51624(6) 0.0344(3) Uani 1 1 d . . .
H4A H 0.5146(12) 0.7132(7) 0.5059(8) 0.044(5) Uiso 1 1 d . . .
C5A C 0.59602(8) 0.66006(4) 0.55391(6) 0.0288(2) Uani 1 1 d . . .
H5A H 0.5521(11) 0.6458(6) 0.5698(7) 0.033(4) Uiso 1 1 d . . .
C6A C 0.67886(8) 0.63990(4) 0.56891(5) 0.0243(2) Uani 1 1 d . . .
C7A C 0.70714(8) 0.59710(4) 0.60915(5) 0.0233(2) Uani 1 1 d . . .
C8A C 0.66889(7) 0.52866(4) 0.65753(5) 0.0222(2) Uani 1 1 d . . .
C9A C 0.65723(8) 0.52827(4) 0.71276(5) 0.0238(2) Uani 1 1 d . . .
C10A C 0.68096(8) 0.48793(4) 0.74986(5) 0.0266(2) Uani 1 1 d . . .
H10A H 0.6729(10) 0.4878(5) 0.7883(7) 0.028(4) Uiso 1 1 d . . .
C11A C 0.72071(8) 0.44924(4) 0.73232(5) 0.0277(2) Uani 1 1 d . . .
H11A H 0.7400(11) 0.4223(6) 0.7602(8) 0.037(4) Uiso 1 1 d . . .
C12A C 0.73466(8) 0.44916(4) 0.67829(5) 0.0265(2) Uani 1 1 d . . .
H12A H 0.7651(11) 0.4232(6) 0.6677(7) 0.033(4) Uiso 1 1 d . . .
C13A C 0.70623(8) 0.48852(4) 0.64004(5) 0.0230(2) Uani 1 1 d . . .
C14A C 0.76378(8) 0.45593(4) 0.56837(5) 0.0273(2) Uani 1 1 d . . .
H14E H 0.7522(11) 0.4611(6) 0.5239(7) 0.032(4) Uiso 1 1 d . . .
H14F H 0.7426(11) 0.4224(6) 0.5735(7) 0.032(4) Uiso 1 1 d . . .
C15A C 0.86066(8) 0.46034(4) 0.60164(5) 0.0271(2) Uani 1 1 d . . .
C16A C 0.97687(8) 0.50846(5) 0.67090(6) 0.0298(2) Uani 1 1 d . . .
H16E H 0.9829(11) 0.5441(6) 0.6829(7) 0.036(4) Uiso 1 1 d . . .
H16F H 1.0141(11) 0.5016(6) 0.6453(7) 0.034(4) Uiso 1 1 d . . .
C17A C 1.01040(9) 0.47623(5) 0.72507(6) 0.0292(2) Uani 1 1 d . . .
H17E H 0.9927(11) 0.4425(6) 0.7144(7) 0.034(4) Uiso 1 1 d . . .
H17F H 1.0747(12) 0.4782(6) 0.7405(8) 0.040(4) Uiso 1 1 d . . .
C18A C 1.00765(8) 0.46706(4) 0.82316(5) 0.0279(2) Uani 1 1 d . . .
C19A C 1.06730(9) 0.42939(5) 0.83438(6) 0.0340(3) Uani 1 1 d . . .
H19A H 1.0903(12) 0.4178(7) 0.8050(8) 0.043(5) Uiso 1 1 d . . .
C20A C 1.09445(10) 0.40572(5) 0.88936(6) 0.0401(3) Uani 1 1 d . . .
H20A H 1.1373(13) 0.3788(7) 0.8954(8) 0.047(5) Uiso 1 1 d . . .
C21A C 1.06078(11) 0.41896(5) 0.93254(6) 0.0428(3) Uani 1 1 d . . .
H21A H 1.0750(13) 0.4007(7) 0.9714(9) 0.054(5) Uiso 1 1 d . . .
C22A C 1.00091(11) 0.45692(5) 0.92200(6) 0.0371(3) Uani 1 1 d . . .
H22A H 0.9788(12) 0.4668(7) 0.9536(8) 0.045(5) Uiso 1 1 d . . .
C23A C 0.97551(9) 0.48171(4) 0.86828(5) 0.0293(2) Uani 1 1 d . . .
C24A C 0.88782(10) 0.53542(5) 0.90127(6) 0.0345(3) Uani 1 1 d . . .
H24E H 0.9378(13) 0.5402(7) 0.9394(8) 0.047(5) Uiso 1 1 d . . .
H24F H 0.8483(11) 0.5087(6) 0.9060(7) 0.036(4) Uiso 1 1 d . . .
C25A C 0.83928(10) 0.58292(5) 0.88475(6) 0.0368(3) Uani 1 1 d . . .
H25E H 0.8763(11) 0.6060(6) 0.8747(7) 0.031(4) Uiso 1 1 d . . .
H25F H 0.8247(12) 0.5948(6) 0.9190(8) 0.042(5) Uiso 1 1 d . . .
C26A C 0.68171(9) 0.57428(4) 0.83872(6) 0.0315(3) Uani 1 1 d . . .
C27A C 0.60488(9) 0.57069(5) 0.78135(6) 0.0312(3) Uani 1 1 d . . .
H27E H 0.5703(11) 0.5990(6) 0.7797(7) 0.032(4) Uiso 1 1 d . . .
H27F H 0.5697(12) 0.5407(6) 0.7838(8) 0.039(4) Uiso 1 1 d . . .
O8A O 0.85092(7) 0.58153(3) 0.75306(4) 0.0347(2) Uani 1 1 d D . .
H81A H 0.8338(14) 0.5804(8) 0.7108(5) 0.071(7) Uiso 1 1 d D . .
H82A H 0.8823(14) 0.5529(6) 0.7672(8) 0.076(7) Uiso 1 1 d D . .
O1B O 0.45964(6) 0.57928(3) 0.16775(4) 0.02923(18) Uani 1 1 d . . .
O2B O 0.52888(6) 0.67418(3) 0.15681(4) 0.02895(18) Uani 1 1 d . . .
O3B O 0.75020(7) 0.65164(4) 0.17077(4) 0.0356(2) Uani 1 1 d . . .
O4B O 0.72430(6) 0.57377(3) 0.31878(4) 0.03068(19) Uani 1 1 d . . .
O5B O 0.65192(6) 0.55931(3) 0.40015(4) 0.02760(18) Uani 1 1 d . . .
O6B O 0.41067(6) 0.61818(3) 0.44261(4) 0.02931(18) Uani 1 1 d . . .
O7B O 0.38572(6) 0.65654(3) 0.29380(4) 0.02621(17) Uani 1 1 d . . .
N1B N 0.38898(7) 0.64646(4) 0.18249(4) 0.02519(19) Uani 1 1 d . . .
H1NB H 0.3400(12) 0.6626(6) 0.1724(8) 0.039(4) Uiso 1 1 d . . .
N2B N 0.64817(8) 0.60433(4) 0.18906(5) 0.0303(2) Uani 1 1 d . . .
H2NB H 0.5878(14) 0.6013(8) 0.1839(9) 0.059(6) Uiso 1 1 d . . .
N3B N 0.47273(7) 0.58808(4) 0.37766(4) 0.0262(2) Uani 1 1 d . . .
H3NB H 0.4763(12) 0.5900(7) 0.3397(8) 0.043(5) Uiso 1 1 d . . .
C1B C 0.30739(9) 0.54401(5) 0.08221(6) 0.0323(3) Uani 1 1 d . . .
H1B H 0.3497(11) 0.5199(6) 0.1049(8) 0.038(4) Uiso 1 1 d . . .
C2B C 0.23917(11) 0.52990(6) 0.03204(6) 0.0388(3) Uani 1 1 d . . .
H2B H 0.2350(13) 0.4967(7) 0.0185(9) 0.051(5) Uiso 1 1 d . . .
C3B C 0.17887(10) 0.56377(6) 0.00017(6) 0.0411(3) Uani 1 1 d . . .
H3B H 0.1306(13) 0.5541(7) -0.0354(9) 0.055(5) Uiso 1 1 d . . .
C4B C 0.18675(10) 0.61196(6) 0.01828(6) 0.0380(3) Uani 1 1 d . . .
H4B H 0.1444(12) 0.6364(7) -0.0045(8) 0.047(5) Uiso 1 1 d . . .
C5B C 0.25573(9) 0.62646(5) 0.06826(5) 0.0311(3) Uani 1 1 d . . .
H5B H 0.2626(11) 0.6600(6) 0.0796(8) 0.038(4) Uiso 1 1 d . . .
C6B C 0.31655(8) 0.59240(4) 0.10067(5) 0.0275(2) Uani 1 1 d . . .
C7B C 0.39442(8) 0.60563(4) 0.15311(5) 0.0258(2) Uani 1 1 d . . .
C8B C 0.46160(8) 0.66678(4) 0.22774(5) 0.0245(2) Uani 1 1 d . . .
C9B C 0.45952(8) 0.67327(4) 0.28540(5) 0.0250(2) Uani 1 1 d . . .
C10B C 0.52969(9) 0.69424(4) 0.32924(6) 0.0294(2) Uani 1 1 d . . .
H10B H 0.5277(12) 0.6979(6) 0.3696(8) 0.040(4) Uiso 1 1 d . . .
C11B C 0.60172(9) 0.70811(5) 0.31533(6) 0.0326(3) Uani 1 1 d . . .
H11B H 0.6524(12) 0.7213(7) 0.3470(8) 0.044(5) Uiso 1 1 d . . .
C12B C 0.60549(9) 0.70203(4) 0.25867(6) 0.0309(3) Uani 1 1 d . . .
H12B H 0.6565(12) 0.7122(6) 0.2499(8) 0.039(4) Uiso 1 1 d . . .
C13B C 0.53445(8) 0.68161(4) 0.21477(5) 0.0269(2) Uani 1 1 d . . .
C14B C 0.60478(9) 0.68241(5) 0.14251(6) 0.0316(3) Uani 1 1 d . . .
H14G H 0.5868(11) 0.6801(6) 0.0975(8) 0.038(4) Uiso 1 1 d . . .
H14H H 0.6284(12) 0.7141(6) 0.1549(8) 0.039(4) Uiso 1 1 d . . .
C15B C 0.67527(9) 0.64447(5) 0.16915(5) 0.0294(2) Uani 1 1 d . . .
C16B C 0.70532(9) 0.56366(5) 0.21496(6) 0.0315(3) Uani 1 1 d . . .
H16G H 0.6656(11) 0.5344(6) 0.2188(8) 0.038(4) Uiso 1 1 d . . .
H16H H 0.7420(11) 0.5565(6) 0.1884(7) 0.031(4) Uiso 1 1 d . . .
C17B C 0.76889(9) 0.57341(5) 0.27618(6) 0.0312(3) Uani 1 1 d . . .
H17G H 0.8131(11) 0.5457(6) 0.2863(7) 0.033(4) Uiso 1 1 d . . .
H17H H 0.7994(11) 0.6046(6) 0.2757(8) 0.039(4) Uiso 1 1 d . . .
C18B C 0.77931(9) 0.57260(4) 0.37691(5) 0.0285(2) Uani 1 1 d . . .
C19B C 0.86900(9) 0.57769(5) 0.39429(6) 0.0326(3) Uani 1 1 d . . .
H19B H 0.8977(11) 0.5822(6) 0.3646(7) 0.033(4) Uiso 1 1 d . . .
C20B C 0.92042(10) 0.57432(5) 0.45372(7) 0.0371(3) Uani 1 1 d . . .
H20B H 0.9864(12) 0.5761(6) 0.4648(8) 0.041(4) Uiso 1 1 d . . .
C21B C 0.88265(9) 0.56655(5) 0.49639(6) 0.0352(3) Uani 1 1 d . . .
H21B H 0.9190(12) 0.5641(7) 0.5409(8) 0.045(5) Uiso 1 1 d . . .
C22B C 0.79266(8) 0.56182(5) 0.47982(5) 0.0291(2) Uani 1 1 d . . .
H22B H 0.7677(11) 0.5568(6) 0.5111(7) 0.031(4) Uiso 1 1 d . . .
C23B C 0.74023(8) 0.56467(4) 0.42039(5) 0.0263(2) Uani 1 1 d . . .
C24B C 0.61127(8) 0.55369(4) 0.44440(5) 0.0266(2) Uani 1 1 d . . .
H24G H 0.6191(10) 0.5828(6) 0.4690(7) 0.030(4) Uiso 1 1 d . . .
H24H H 0.6355(11) 0.5250(6) 0.4688(7) 0.035(4) Uiso 1 1 d . . .
C25B C 0.51520(8) 0.54636(4) 0.41301(5) 0.0265(2) Uani 1 1 d . . .
H25G H 0.5045(11) 0.5184(6) 0.3848(7) 0.034(4) Uiso 1 1 d . . .
H25H H 0.4878(10) 0.5410(6) 0.4418(7) 0.028(4) Uiso 1 1 d . . .
C26B C 0.42401(8) 0.61926(4) 0.39474(5) 0.0245(2) Uani 1 1 d . . .
C27B C 0.37966(9) 0.65980(4) 0.35179(5) 0.0267(2) Uani 1 1 d . . .
H27G H 0.3195(11) 0.6583(6) 0.3463(7) 0.032(4) Uiso 1 1 d . . .
H27H H 0.4005(11) 0.6910(6) 0.3720(7) 0.034(4) Uiso 1 1 d . . .
O8B O 0.52724(7) 0.55023(4) 0.28479(4) 0.0356(2) Uani 1 1 d D . .
H81B H 0.5082(12) 0.5607(7) 0.2453(5) 0.060(6) Uiso 1 1 d D . .
H82B H 0.5864(9) 0.5586(9) 0.3021(9) 0.088(8) Uiso 1 1 d D . .
O1C O 0.26850(7) 0.54130(3) 0.86175(4) 0.0363(2) Uani 1 1 d . . .
O2C O 0.33242(7) 0.63830(3) 0.89822(4) 0.0344(2) Uani 1 1 d . . .
O3C O 0.13645(8) 0.69453(3) 0.90159(4) 0.0386(2) Uani 1 1 d . . .
O4C O 0.05210(6) 0.63405(3) 0.73203(4) 0.03253(19) Uani 1 1 d . . .
O5C O 0.09234(6) 0.60911(3) 0.63885(4) 0.0326(2) Uani 1 1 d . . .
O6C O 0.31935(6) 0.56071(4) 0.58175(4) 0.03154(19) Uani 1 1 d . . .
O7C O 0.39350(6) 0.56431(3) 0.74210(4) 0.02959(18) Uani 1 1 d . . .
N1C N 0.39736(8) 0.56342(4) 0.85471(5) 0.0314(2) Uani 1 1 d . . .
H1NC H 0.4546(14) 0.5541(7) 0.8623(9) 0.056(6) Uiso 1 1 d . . .
N2C N 0.15881(8) 0.62261(4) 0.86273(5) 0.0317(2) Uani 1 1 d . . .
H2NC H 0.1985(12) 0.5995(7) 0.8629(8) 0.042(5) Uiso 1 1 d . . .
N3C N 0.24615(7) 0.54924(4) 0.64581(5) 0.0285(2) Uani 1 1 d . . .
H3NC H 0.2469(12) 0.5495(6) 0.6834(8) 0.041(5) Uiso 1 1 d . . .
C1C C 0.33694(14) 0.46575(7) 0.93698(8) 0.0526(4) Uani 1 1 d . . .
H1C H 0.2739(13) 0.4724(7) 0.9266(8) 0.048(5) Uiso 1 1 d . . .
C2C C 0.37186(17) 0.42652(9) 0.97347(10) 0.0735(6) Uani 1 1 d . . .
H2C H 0.3300(18) 0.4088(10) 0.9862(13) 0.095(9) Uiso 1 1 d . . .
C3C C 0.45755(16) 0.41314(8) 0.98488(9) 0.0650(5) Uani 1 1 d . . .
H3C H 0.4760(18) 0.3803(10) 1.0062(12) 0.090(8) Uiso 1 1 d . . .
C4C C 0.51023(14) 0.43924(6) 0.96148(7) 0.0503(4) Uani 1 1 d . . .
H4C H 0.5738(15) 0.4283(8) 0.9729(10) 0.062(6) Uiso 1 1 d . . .
C5C C 0.47641(12) 0.47940(6) 0.92614(7) 0.0428(3) Uani 1 1 d . . .
H5C H 0.5155(12) 0.4978(7) 0.9063(8) 0.047(5) Uiso 1 1 d . . .
C6C C 0.39006(11) 0.49251(5) 0.91377(6) 0.0366(3) Uani 1 1 d . . .
C7C C 0.34750(9) 0.53431(5) 0.87518(5) 0.0317(3) Uani 1 1 d . . .
C8C C 0.36188(8) 0.60419(4) 0.81792(5) 0.0283(2) Uani 1 1 d . . .
C9C C 0.36126(8) 0.60537(4) 0.75945(5) 0.0271(2) Uani 1 1 d . . .
C10C C 0.32675(9) 0.64502(5) 0.72312(6) 0.0305(2) Uani 1 1 d . . .
H10C H 0.3286(11) 0.6472(6) 0.6833(7) 0.032(4) Uiso 1 1 d . . .
C11C C 0.28830(9) 0.68191(5) 0.74496(6) 0.0331(3) Uani 1 1 d . . .
H11C H 0.2593(12) 0.7088(7) 0.7174(8) 0.046(5) Uiso 1 1 d . . .
C12C C 0.28608(10) 0.68081(5) 0.80248(6) 0.0332(3) Uani 1 1 d . . .
H12C H 0.2554(12) 0.7067(6) 0.8150(8) 0.040(4) Uiso 1 1 d . . .
C13C C 0.32557(9) 0.64252(5) 0.83964(5) 0.0305(3) Uani 1 1 d . . .
C14C C 0.28283(11) 0.67098(5) 0.92026(6) 0.0372(3) Uani 1 1 d . . .
H14I H 0.2992(11) 0.6641(6) 0.9632(8) 0.039(4) Uiso 1 1 d . . .
H14J H 0.2984(12) 0.7068(6) 0.9143(8) 0.041(5) Uiso 1 1 d . . .
C15C C 0.18555(10) 0.66350(5) 0.89349(6) 0.0333(3) Uani 1 1 d . . .
C16C C 0.06689(10) 0.61293(5) 0.83282(6) 0.0348(3) Uani 1 1 d . . .
H16I H 0.0610(12) 0.5788(7) 0.8202(8) 0.045(5) Uiso 1 1 d . . .
H16J H 0.0350(11) 0.6180(6) 0.8629(8) 0.039(4) Uiso 1 1 d . . .
C17C C 0.02484(10) 0.64671(5) 0.78129(6) 0.0337(3) Uani 1 1 d . . .
H17I H -0.0380(13) 0.6426(7) 0.7700(8) 0.045(5) Uiso 1 1 d . . .
H17J H 0.0399(11) 0.6812(6) 0.7927(7) 0.037(4) Uiso 1 1 d . . .
C18C C 0.01670(9) 0.66190(4) 0.68180(6) 0.0307(3) Uani 1 1 d . . .
C19C C -0.03937(9) 0.70070(5) 0.67737(6) 0.0345(3) Uani 1 1 d . . .
H19C H -0.0578(12) 0.7095(6) 0.7120(8) 0.041(4) Uiso 1 1 d . . .
C20C C -0.07206(9) 0.72706(5) 0.62468(7) 0.0366(3) Uani 1 1 d . . .
H20C H -0.1102(12) 0.7543(7) 0.6231(8) 0.044(5) Uiso 1 1 d . . .
C21C C -0.04842(9) 0.71512(5) 0.57628(7) 0.0371(3) Uani 1 1 d . . .
H21C H -0.0694(12) 0.7335(6) 0.5388(8) 0.041(4) Uiso 1 1 d . . .
C22C C 0.00695(9) 0.67584(5) 0.57995(6) 0.0346(3) Uani 1 1 d . . .
H22C H 0.0235(11) 0.6674(6) 0.5443(7) 0.033(4) Uiso 1 1 d . . .
C23C C 0.03937(9) 0.64896(5) 0.63203(6) 0.0312(3) Uani 1 1 d . . .
C24C C 0.11677(9) 0.59634(5) 0.58863(6) 0.0328(3) Uani 1 1 d . . .
H24I H 0.0642(12) 0.5940(7) 0.5534(8) 0.043(5) Uiso 1 1 d . . .
H24J H 0.1535(12) 0.6219(6) 0.5817(8) 0.038(4) Uiso 1 1 d . . .
C25C C 0.16116(9) 0.54763(5) 0.59968(6) 0.0323(3) Uani 1 1 d . . .
H25I H 0.1266(12) 0.5232(6) 0.6124(8) 0.040(4) Uiso 1 1 d . . .
H25J H 0.1702(12) 0.5377(7) 0.5625(8) 0.044(5) Uiso 1 1 d . . .
C26C C 0.31751(8) 0.55772(4) 0.63300(5) 0.0270(2) Uani 1 1 d . . .
C27C C 0.40215(9) 0.56375(5) 0.68457(5) 0.0300(2) Uani 1 1 d . . .
H27I H 0.4385(12) 0.5352(6) 0.6847(8) 0.039(4) Uiso 1 1 d . . .
H27J H 0.4313(11) 0.5936(6) 0.6779(7) 0.037(4) Uiso 1 1 d . . .
O8C O 0.17686(7) 0.54711(4) 0.73958(4) 0.0344(2) Uani 1 1 d D . .
H81C H 0.2051(14) 0.5490(8) 0.7811(5) 0.077(7) Uiso 1 1 d D . .
H82C H 0.1479(14) 0.5763(6) 0.7264(8) 0.070(7) Uiso 1 1 d D . .
O1D O 0.47454(6) 0.72009(3) 0.65598(5) 0.0348(2) Uani 1 1 d . . .
O2D O 0.53960(6) 0.81299(3) 0.65041(4) 0.03118(19) Uani 1 1 d . . .
O3D O 0.75900(6) 0.78531(3) 0.66218(4) 0.0334(2) Uani 1 1 d . . .
O4D O 0.74365(6) 0.70568(3) 0.80347(4) 0.02909(18) Uani 1 1 d . . .
O5D O 0.67183(6) 0.69687(3) 0.88359(4) 0.03011(19) Uani 1 1 d . . .
O6D O 0.45454(8) 0.75007(4) 0.93904(5) 0.0456(3) Uani 1 1 d . . .
O7D O 0.39640(6) 0.79184(3) 0.78760(4) 0.03052(19) Uani 1 1 d . . .
N1D N 0.39890(7) 0.78303(4) 0.67598(5) 0.0276(2) Uani 1 1 d . . .
H1ND H 0.3479(12) 0.7967(7) 0.6697(8) 0.041(5) Uiso 1 1 d . . .
N2D N 0.65587(7) 0.73873(4) 0.67857(5) 0.0285(2) Uani 1 1 d . . .
H2ND H 0.5965(14) 0.7349(7) 0.6724(9) 0.052(5) Uiso 1 1 d . . .
N3D N 0.48977(7) 0.72006(4) 0.86191(5) 0.0313(2) Uani 1 1 d . . .
H3ND H 0.4877(13) 0.7233(7) 0.8240(9) 0.051(5) Uiso 1 1 d . . .
C1D C 0.33845(10) 0.69014(5) 0.55861(6) 0.0370(3) Uani 1 1 d . . .
H1D H 0.3970(13) 0.6765(7) 0.5661(9) 0.051(5) Uiso 1 1 d . . .
C2D C 0.26748(12) 0.67286(6) 0.51206(7) 0.0446(3) Uani 1 1 d . . .
H2D H 0.2779(15) 0.6475(8) 0.4852(10) 0.067(6) Uiso 1 1 d . . .
C3D C 0.18569(11) 0.69064(6) 0.50340(7) 0.0418(3) Uani 1 1 d . . .
H3D H 0.1320(13) 0.6774(7) 0.4684(9) 0.056(6) Uiso 1 1 d . . .
C4D C 0.17346(10) 0.72630(6) 0.54066(6) 0.0376(3) Uani 1 1 d . . .
H4D H 0.1136(14) 0.7400(7) 0.5339(9) 0.056(6) Uiso 1 1 d . . .
C5D C 0.24430(9) 0.74442(5) 0.58668(6) 0.0322(3) Uani 1 1 d . . .
H5D H 0.2342(12) 0.7697(7) 0.6127(8) 0.047(5) Uiso 1 1 d . . .
C6D C 0.32686(8) 0.72613(4) 0.59612(5) 0.0285(2) Uani 1 1 d . . .
C7D C 0.40581(8) 0.74297(4) 0.64517(6) 0.0284(2) Uani 1 1 d . . .
C8D C 0.47150(8) 0.80354(4) 0.72115(5) 0.0272(2) Uani 1 1 d . . .
C9D C 0.46939(8) 0.80908(4) 0.77867(6) 0.0286(2) Uani 1 1 d . . .
C10D C 0.53973(9) 0.82968(5) 0.82313(6) 0.0338(3) Uani 1 1 d . . .
H10D H 0.5372(12) 0.8366(6) 0.8627(8) 0.041(5) Uiso 1 1 d . . .
C11D C 0.61220(10) 0.84290(5) 0.80972(6) 0.0362(3) Uani 1 1 d . . .
H11D H 0.6630(12) 0.8557(7) 0.8420(8) 0.043(5) Uiso 1 1 d . . .
C12D C 0.61657(9) 0.83740(5) 0.75321(6) 0.0334(3) Uani 1 1 d . . .
H12D H 0.6698(12) 0.8472(6) 0.7452(8) 0.042(5) Uiso 1 1 d . . .
C13D C 0.54455(8) 0.81853(4) 0.70848(6) 0.0289(2) Uani 1 1 d . . .
C14D C 0.61666(9) 0.81944(5) 0.63704(6) 0.0330(3) Uani 1 1 d . . .
H14K H 0.5975(12) 0.8182(6) 0.5937(8) 0.038(4) Uiso 1 1 d . . .
H14L H 0.6428(12) 0.8520(7) 0.6501(8) 0.044(5) Uiso 1 1 d . . .
C15D C 0.68371(8) 0.77927(5) 0.66107(5) 0.0287(2) Uani 1 1 d . . .
C16D C 0.71374(9) 0.69721(4) 0.69865(6) 0.0301(2) Uani 1 1 d . . .
H16K H 0.6760(11) 0.6686(6) 0.6979(8) 0.039(4) Uiso 1 1 d . . .
H16L H 0.7433(11) 0.6901(6) 0.6702(7) 0.035(4) Uiso 1 1 d . . .
C17D C 0.78326(9) 0.70395(5) 0.75859(6) 0.0298(2) Uani 1 1 d . . .
H17K H 0.8236(11) 0.6760(6) 0.7664(7) 0.037(4) Uiso 1 1 d . . .
H17L H 0.8181(10) 0.7338(6) 0.7597(7) 0.029(4) Uiso 1 1 d . . .
C18D C 0.79974(8) 0.70433(4) 0.86097(5) 0.0272(2) Uani 1 1 d . . .
C19D C 0.88950(9) 0.70588(4) 0.87793(6) 0.0310(3) Uani 1 1 d . . .
H19D H 0.9179(12) 0.7085(6) 0.8476(8) 0.039(4) Uiso 1 1 d . . .
C20D C 0.94052(9) 0.70256(5) 0.93815(6) 0.0346(3) Uani 1 1 d . . .
H20D H 1.0038(12) 0.7032(6) 0.9478(7) 0.036(4) Uiso 1 1 d . . .
C21D C 0.90186(9) 0.69904(5) 0.98101(6) 0.0361(3) Uani 1 1 d . . .
H21D H 0.9372(12) 0.6982(6) 1.0244(8) 0.041(5) Uiso 1 1 d . . .
C22D C 0.81154(9) 0.69780(5) 0.96435(6) 0.0328(3) Uani 1 1 d . . .
H22D H 0.7850(11) 0.6945(6) 0.9951(8) 0.037(4) Uiso 1 1 d . . .
C23D C 0.76038(8) 0.69974(4) 0.90473(6) 0.0281(2) Uani 1 1 d . . .
C24D C 0.63101(9) 0.68598(5) 0.92635(6) 0.0342(3) Uani 1 1 d . . .
H24K H 0.6563(12) 0.6559(7) 0.9467(8) 0.046(5) Uiso 1 1 d . . .
H24L H 0.6378(12) 0.7144(7) 0.9541(8) 0.043(5) Uiso 1 1 d . . .
C25D C 0.53564(10) 0.67771(5) 0.89386(7) 0.0379(3) Uani 1 1 d . . .
H25K H 0.5288(13) 0.6514(7) 0.8625(9) 0.050(5) Uiso 1 1 d . . .
H25L H 0.5090(13) 0.6685(7) 0.9248(8) 0.047(5) Uiso 1 1 d . . .
C26D C 0.45097(9) 0.75155(5) 0.88688(6) 0.0315(3) Uani 1 1 d . . .
C27D C 0.39592(9) 0.79119(5) 0.84729(6) 0.0315(3) Uani 1 1 d . . .
H27K H 0.3348(11) 0.7846(6) 0.8441(7) 0.034(4) Uiso 1 1 d . . .
H27L H 0.4126(11) 0.8226(6) 0.8667(8) 0.039(4) Uiso 1 1 d . . .
O8D O 0.54344(7) 0.68442(4) 0.76907(5) 0.0410(2) Uani 1 1 d D . .
H81D H 0.5256(15) 0.6962(9) 0.7282(6) 0.089(8) Uiso 1 1 d D . .
H82D H 0.6032(10) 0.6938(12) 0.7863(11) 0.129(12) Uiso 1 1 d D . .
O1W O 0.46628(6) 0.57158(4) 0.55240(4) 0.0325(2) Uani 1 1 d D . .
H1W H 0.4485(12) 0.5853(8) 0.5138(6) 0.064(6) Uiso 1 1 d D . .
H2W H 0.4168(11) 0.5684(9) 0.5637(9) 0.076(7) Uiso 1 1 d 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
C13A O2A C14A 117.51(9) . . ?
C18A O4A C17A 115.01(10) . . ?
C23A O5A C24A 115.86(10) . . ?
C9A O7A C27A 117.65(9) . . ?
C7A N1A C8A 120.45(10) . . ?
C7A N1A H1NA 120.9(11) . . ?
C8A N1A H1NA 118.0(11) . . ?
C15A N2A C16A 122.01(11) . . ?
C15A N2A H2NA 118.6(12) . . ?
C16A N2A H2NA 119.3(12) . . ?
C26A N3A C25A 123.25(12) . . ?
C26A N3A H3NA 128.2(12) . . ?
C25A N3A H3NA 108.6(12) . . ?
C2A C1A C6A 119.77(12) . . ?
C2A C1A H1A 121.2(10) . . ?
C6A C1A H1A 119.0(10) . . ?
C1A C2A C3A 120.18(13) . . ?
C1A C2A H2A 119.5(10) . . ?
C3A C2A H2A 120.3(10) . . ?
C4A C3A C2A 120.03(12) . . ?
C4A C3A H3A 124.4(11) . . ?
C2A C3A H3A 115.5(12) . . ?
C3A C4A C5A 120.35(13) . . ?
C3A C4A H4A 121.9(11) . . ?
C5A C4A H4A 117.8(11) . . ?
C4A C5A C6A 119.64(12) . . ?
C4A C5A H5A 119.9(9) . . ?
C6A C5A H5A 120.4(9) . . ?
C5A C6A C1A 119.99(11) . . ?
C5A C6A C7A 122.81(11) . . ?
C1A C6A C7A 117.18(11) . . ?
O1A C7A N1A 122.27(10) . . ?
O1A C7A C6A 119.64(10) . . ?
N1A C7A C6A 118.09(10) . . ?
C13A C8A C9A 119.45(10) . . ?
C13A C8A N1A 120.12(10) . . ?
C9A C8A N1A 120.40(10) . . ?
O7A C9A C10A 124.08(10) . . ?
O7A C9A C8A 115.23(9) . . ?
C10A C9A C8A 120.63(10) . . ?
C11A C10A C9A 118.69(11) . . ?
C11A C10A H10A 120.7(9) . . ?
C9A C10A H10A 120.5(9) . . ?
C12A C11A C10A 121.73(11) . . ?
C12A C11A H11A 121.1(10) . . ?
C10A C11A H11A 117.1(10) . . ?
C11A C12A C13A 119.07(11) . . ?
C11A C12A H12A 120.9(10) . . ?
C13A C12A H12A 120.0(10) . . ?
O2A C13A C12A 124.58(10) . . ?
O2A C13A C8A 115.14(9) . . ?
C12A C13A C8A 120.27(10) . . ?
O2A C14A C15A 113.68(9) . . ?
O2A C14A H14E 105.4(9) . . ?
C15A C14A H14E 108.9(10) . . ?
O2A C14A H14F 110.3(10) . . ?
C15A C14A H14F 110.5(9) . . ?
H14E C14A H14F 107.7(13) . . ?
O3A C15A N2A 124.48(12) . . ?
O3A C15A C14A 119.47(11) . . ?
N2A C15A C14A 116.05(11) . . ?
N2A C16A C17A 114.18(10) . . ?
N2A C16A H16E 107.4(10) . . ?
C17A C16A H16E 110.7(9) . . ?
N2A C16A H16F 108.6(9) . . ?
C17A C16A H16F 106.7(9) . . ?
H16E C16A H16F 109.2(13) . . ?
O4A C17A C16A 110.20(10) . . ?
O4A C17A H17E 109.3(10) . . ?
C16A C17A H17E 110.2(10) . . ?
O4A C17A H17F 109.4(10) . . ?
C16A C17A H17F 108.5(10) . . ?
H17E C17A H17F 109.2(14) . . ?
O4A C18A C19A 124.61(12) . . ?
O4A C18A C23A 116.21(11) . . ?
C19A C18A C23A 119.18(11) . . ?
C18A C19A C20A 120.61(13) . . ?
C18A C19A H19A 122.3(11) . . ?
C20A C19A H19A 117.0(11) . . ?
C21A C20A C19A 120.08(13) . . ?
C21A C20A H20A 122.1(11) . . ?
C19A C20A H20A 117.8(11) . . ?
C20A C21A C22A 119.98(13) . . ?
C20A C21A H21A 122.1(12) . . ?
C22A C21A H21A 117.8(12) . . ?
C23A C22A C21A 120.47(14) . . ?
C23A C22A H22A 120.1(11) . . ?
C21A C22A H22A 119.3(11) . . ?
O5A C23A C22A 124.18(12) . . ?
O5A C23A C18A 116.21(11) . . ?
C22A C23A C18A 119.60(12) . . ?
O5A C24A C25A 109.97(11) . . ?
O5A C24A H24E 109.2(11) . . ?
C25A C24A H24E 108.5(11) . . ?
O5A C24A H24F 107.6(10) . . ?
C25A C24A H24F 111.1(10) . . ?
H24E C24A H24F 110.4(14) . . ?
N3A C25A C24A 114.33(11) . . ?
N3A C25A H25E 106.8(10) . . ?
C24A C25A H25E 108.5(10) . . ?
N3A C25A H25F 108.3(11) . . ?
C24A C25A H25F 109.0(11) . . ?
H25E C25A H25F 109.8(14) . . ?
O6A C26A N3A 125.28(13) . . ?
O6A C26A C27A 117.73(13) . . ?
N3A C26A C27A 116.99(11) . . ?
O7A C27A C26A 116.00(12) . . ?
O7A C27A H27E 106.3(10) . . ?
C26A C27A H27E 106.3(10) . . ?
O7A C27A H27F 110.7(10) . . ?
C26A C27A H27F 108.2(10) . . ?
H27E C27A H27F 109.0(14) . . ?
H81A O8A H82A 106.3(12) . . ?
C13B O2B C14B 117.21(10) . . ?
C18B O4B C17B 113.48(10) . . ?
C23B O5B C24B 116.73(9) . . ?
C9B O7B C27B 118.52(10) . . ?
C7B N1B C8B 122.66(11) . . ?
C7B N1B H1NB 119.8(12) . . ?
C8B N1B H1NB 117.4(11) . . ?
C15B N2B C16B 123.01(12) . . ?
C15B N2B H2NB 118.6(13) . . ?
C16B N2B H2NB 118.2(13) . . ?
C26B N3B C25B 123.46(10) . . ?
C26B N3B H3NB 120.4(11) . . ?
C25B N3B H3NB 115.8(11) . . ?
C2B C1B C6B 120.60(13) . . ?
C2B C1B H1B 119.8(10) . . ?
C6B C1B H1B 119.6(10) . . ?
C3B C2B C1B 120.01(14) . . ?
C3B C2B H2B 119.9(12) . . ?
C1B C2B H2B 120.0(12) . . ?
C2B C3B C4B 120.03(13) . . ?
C2B C3B H3B 120.5(12) . . ?
C4B C3B H3B 119.5(12) . . ?
C3B C4B C5B 120.22(14) . . ?
C3B C4B H4B 120.5(11) . . ?
C5B C4B H4B 119.3(11) . . ?
C4B C5B C6B 119.97(13) . . ?
C4B C5B H5B 120.1(10) . . ?
C6B C5B H5B 119.9(10) . . ?
C5B C6B C1B 119.17(12) . . ?
C5B C6B C7B 122.97(11) . . ?
C1B C6B C7B 117.79(11) . . ?
O1B C7B N1B 123.12(11) . . ?
O1B C7B C6B 120.02(11) . . ?
N1B C7B C6B 116.86(11) . . ?
C13B C8B C9B 119.37(11) . . ?
C13B C8B N1B 120.32(11) . . ?
C9B C8B N1B 120.29(11) . . ?
O7B C9B C10B 124.99(11) . . ?
O7B C9B C8B 114.73(10) . . ?
C10B C9B C8B 120.27(12) . . ?
C11B C10B C9B 119.17(12) . . ?
C11B C10B H10B 121.6(11) . . ?
C9B C10B H10B 119.2(11) . . ?
C10B C11B C12B 121.72(12) . . ?
C10B C11B H11B 118.9(11) . . ?
C12B C11B H11B 119.3(11) . . ?
C11B C12B C13B 118.78(13) . . ?
C11B C12B H12B 120.2(10) . . ?
C13B C12B H12B 121.0(10) . . ?
O2B C13B C8B 114.38(11) . . ?
O2B C13B C12B 124.93(12) . . ?
C8B C13B C12B 120.69(12) . . ?
O2B C14B C15B 113.02(10) . . ?
O2B C14B H14G 106.4(10) . . ?
C15B C14B H14G 107.8(10) . . ?
O2B C14B H14H 111.4(11) . . ?
C15B C14B H14H 109.1(11) . . ?
H14G C14B H14H 109.0(14) . . ?
O3B C15B N2B 124.69(12) . . ?
O3B C15B C14B 120.49(12) . . ?
N2B C15B C14B 114.81(12) . . ?
N2B C16B C17B 114.09(11) . . ?
N2B C16B H16G 107.4(10) . . ?
C17B C16B H16G 107.1(9) . . ?
N2B C16B H16H 108.1(9) . . ?
C17B C16B H16H 106.1(9) . . ?
H16G C16B H16H 114.3(13) . . ?
O4B C17B C16B 109.84(11) . . ?
O4B C17B H17G 109.0(9) . . ?
C16B C17B H17G 107.3(9) . . ?
O4B C17B H17H 112.2(10) . . ?
C16B C17B H17H 109.1(10) . . ?
H17G C17B H17H 109.2(14) . . ?
O4B C18B C19B 124.19(12) . . ?
O4B C18B C23B 116.25(11) . . ?
C19B C18B C23B 119.55(11) . . ?
C20B C19B C18B 120.74(13) . . ?
C20B C19B H19B 118.4(10) . . ?
C18B C19B H19B 120.8(10) . . ?
C21B C20B C19B 119.98(13) . . ?
C21B C20B H20B 121.1(10) . . ?
C19B C20B H20B 118.9(10) . . ?
C20B C21B C22B 120.05(13) . . ?
C20B C21B H21B 121.9(11) . . ?
C22B C21B H21B 118.1(11) . . ?
C23B C22B C21B 120.70(12) . . ?
C23B C22B H22B 121.1(10) . . ?
C21B C22B H22B 118.2(10) . . ?
O5B C23B C22B 124.53(11) . . ?
O5B C23B C18B 116.49(10) . . ?
C22B C23B C18B 118.96(12) . . ?
O5B C24B C25B 108.30(9) . . ?
O5B C24B H24G 110.9(10) . . ?
C25B C24B H24G 108.1(9) . . ?
O5B C24B H24H 109.1(10) . . ?
C25B C24B H24H 109.2(10) . . ?
H24G C24B H24H 111.2(13) . . ?
N3B C25B C24B 113.21(10) . . ?
N3B C25B H25G 106.2(9) . . ?
C24B C25B H25G 110.6(10) . . ?
N3B C25B H25H 107.0(9) . . ?
C24B C25B H25H 109.2(10) . . ?
H25G C25B H25H 110.5(13) . . ?
O6B C26B N3B 125.63(11) . . ?
O6B C26B C27B 116.57(11) . . ?
N3B C26B C27B 117.79(10) . . ?
O7B C27B C26B 115.71(10) . . ?
O7B C27B H27G 105.9(10) . . ?
C26B C27B H27G 107.2(10) . . ?
O7B C27B H27H 113.8(10) . . ?
C26B C27B H27H 107.6(10) . . ?
H27G C27B H27H 105.9(14) . . ?
H81B O8B H82B 108.0(12) . . ?
C13C O2C C14C 117.62(11) . . ?
C18C O4C C17C 115.04(10) . . ?
C23C O5C C24C 116.22(11) . . ?
C9C O7C C27C 118.28(10) . . ?
C7C N1C C8C 121.55(12) . . ?
C7C N1C H1NC 117.4(13) . . ?
C8C N1C H1NC 120.8(13) . . ?
C15C N2C C16C 121.07(12) . . ?
C15C N2C H2NC 119.3(12) . . ?
C16C N2C H2NC 119.4(12) . . ?
C26C N3C C25C 121.48(11) . . ?
C26C N3C H3NC 121.2(12) . . ?
C25C N3C H3NC 116.5(12) . . ?
C2C C1C C6C 118.99(19) . . ?
C2C C1C H1C 118.2(11) . . ?
C6C C1C H1C 122.7(11) . . ?
C3C C2C C1C 120.38(19) . . ?
C3C C2C H2C 125.4(17) . . ?
C1C C2C H2C 114.0(17) . . ?
C4C C3C C2C 120.82(17) . . ?
C4C C3C H3C 122.6(16) . . ?
C2C C3C H3C 116.0(16) . . ?
C3C C4C C5C 119.18(18) . . ?
C3C C4C H4C 117.2(12) . . ?
C5C C4C H4C 123.6(13) . . ?
C4C C5C C6C 120.20(16) . . ?
C4C C5C H5C 118.9(11) . . ?
C6C C5C H5C 120.7(10) . . ?
C5C C6C C1C 120.38(14) . . ?
C5C C6C C7C 124.04(13) . . ?
C1C C6C C7C 115.58(15) . . ?
O1C C7C N1C 121.41(12) . . ?
O1C C7C C6C 120.54(12) . . ?
N1C C7C C6C 118.05(13) . . ?
C9C C8C C13C 119.73(12) . . ?
C9C C8C N1C 119.98(11) . . ?
C13C C8C N1C 120.28(11) . . ?
O7C C9C C10C 125.20(11) . . ?
O7C C9C C8C 114.29(11) . . ?
C10C C9C C8C 120.46(12) . . ?
C11C C10C C9C 118.76(12) . . ?
C11C C10C H10C 119.8(10) . . ?
C9C C10C H10C 121.5(10) . . ?
C12C C11C C10C 121.63(12) . . ?
C12C C11C H11C 120.2(11) . . ?
C10C C11C H11C 118.1(11) . . ?
C11C C12C C13C 119.10(12) . . ?
C11C C12C H12C 118.5(11) . . ?
C13C C12C H12C 122.4(11) . . ?
O2C C13C C12C 125.16(12) . . ?
O2C C13C C8C 114.70(11) . . ?
C12C C13C C8C 120.14(12) . . ?
O2C C14C C15C 113.97(11) . . ?
O2C C14C H14I 106.0(10) . . ?
C15C C14C H14I 106.8(11) . . ?
O2C C14C H14J 110.6(10) . . ?
C15C C14C H14J 110.0(10) . . ?
H14I C14C H14J 109.3(14) . . ?
O3C C15C N2C 124.23(14) . . ?
O3C C15C C14C 119.15(12) . . ?
N2C C15C C14C 116.62(12) . . ?
N2C C16C C17C 113.34(11) . . ?
N2C C16C H16I 107.7(11) . . ?
C17C C16C H16I 111.7(11) . . ?
N2C C16C H16J 108.5(10) . . ?
C17C C16C H16J 106.5(10) . . ?
H16I C16C H16J 108.9(15) . . ?
O4C C17C C16C 109.61(11) . . ?
O4C C17C H17I 109.7(11) . . ?
C16C C17C H17I 107.3(11) . . ?
O4C C17C H17J 109.8(10) . . ?
C16C C17C H17J 111.3(10) . . ?
H17I C17C H17J 109.0(15) . . ?
O4C C18C C19C 124.57(12) . . ?
O4C C18C C23C 116.23(12) . . ?
C19C C18C C23C 119.20(13) . . ?
C18C C19C C20C 120.74(13) . . ?
C18C C19C H19C 119.9(10) . . ?
C20C C19C H19C 119.3(10) . . ?
C21C C20C C19C 120.15(13) . . ?
C21C C20C H20C 120.9(11) . . ?
C19C C20C H20C 119.0(11) . . ?
C20C C21C C22C 119.62(14) . . ?
C20C C21C H21C 122.0(11) . . ?
C22C C21C H21C 118.4(11) . . ?
C23C C22C C21C 120.82(13) . . ?
C23C C22C H22C 120.4(10) . . ?
C21C C22C H22C 118.8(10) . . ?
O5C C23C C22C 124.47(12) . . ?
O5C C23C C18C 116.08(12) . . ?
C22C C23C C18C 119.44(12) . . ?
O5C C24C C25C 109.13(11) . . ?
O5C C24C H24I 108.8(11) . . ?
C25C C24C H24I 108.8(11) . . ?
O5C C24C H24J 109.1(10) . . ?
C25C C24C H24J 112.7(11) . . ?
H24I C24C H24J 108.2(15) . . ?
N3C C25C C24C 112.72(11) . . ?
N3C C25C H25I 106.6(10) . . ?
C24C C25C H25I 111.6(11) . . ?
N3C C25C H25J 107.1(11) . . ?
C24C C25C H25J 107.5(11) . . ?
H25I C25C H25J 111.2(15) . . ?
O6C C26C N3C 124.06(12) . . ?
O6C C26C C27C 118.25(11) . . ?
N3C C26C C27C 117.70(11) . . ?
O7C C27C C26C 114.86(11) . . ?
O7C C27C H27I 105.2(10) . . ?
C26C C27C H27I 107.4(10) . . ?
O7C C27C H27J 110.9(10) . . ?
C26C C27C H27J 108.5(10) . . ?
H27I C27C H27J 109.9(15) . . ?
H81C O8C H82C 108.6(13) . . ?
C13D O2D C14D 117.66(10) . . ?
C18D O4D C17D 115.53(10) . . ?
C23D O5D C24D 116.30(10) . . ?
C9D O7D C27D 117.46(10) . . ?
C7D N1D C8D 122.29(11) . . ?
C7D N1D H1ND 120.4(12) . . ?
C8D N1D H1ND 117.3(12) . . ?
C15D N2D C16D 120.68(12) . . ?
C15D N2D H2ND 119.6(12) . . ?
C16D N2D H2ND 119.0(12) . . ?
C26D N3D C25D 121.87(12) . . ?
C26D N3D H3ND 121.7(13) . . ?
C25D N3D H3ND 116.4(13) . . ?
C2D C1D C6D 119.93(15) . . ?
C2D C1D H1D 120.7(12) . . ?
C6D C1D H1D 119.4(12) . . ?
C3D C2D C1D 120.31(14) . . ?
C3D C2D H2D 121.5(13) . . ?
C1D C2D H2D 118.2(13) . . ?
C2D C3D C4D 120.17(14) . . ?
C2D C3D H3D 120.3(12) . . ?
C4D C3D H3D 119.5(12) . . ?
C3D C4D C5D 119.91(15) . . ?
C3D C4D H4D 120.4(12) . . ?
C5D C4D H4D 119.7(12) . . ?
C6D C5D C4D 120.15(13) . . ?
C6D C5D H5D 121.2(11) . . ?
C4D C5D H5D 118.6(11) . . ?
C5D C6D C1D 119.52(12) . . ?
C5D C6D C7D 123.38(12) . . ?
C1D C6D C7D 117.10(12) . . ?
O1D C7D N1D 122.71(12) . . ?
O1D C7D C6D 119.22(11) . . ?
N1D C7D C6D 118.07(11) . . ?
C13D C8D C9D 119.50(11) . . ?
C13D C8D N1D 120.71(12) . . ?
C9D C8D N1D 119.78(12) . . ?
O7D C9D C8D 115.52(11) . . ?
O7D C9D C10D 124.15(12) . . ?
C8D C9D C10D 120.29(12) . . ?
C11D C10D C9D 118.92(13) . . ?
C11D C10D H10D 119.6(11) . . ?
C9D C10D H10D 121.3(11) . . ?
C10D C11D C12D 122.09(13) . . ?
C10D C11D H11D 118.4(11) . . ?
C12D C11D H11D 119.5(11) . . ?
C11D C12D C13D 118.53(13) . . ?
C11D C12D H12D 119.9(11) . . ?
C13D C12D H12D 121.6(10) . . ?
O2D C13D C8D 115.30(11) . . ?
O2D C13D C12D 124.12(12) . . ?
C8D C13D C12D 120.58(12) . . ?
O2D C14D C15D 113.99(11) . . ?
O2D C14D H14K 104.2(11) . . ?
C15D C14D H14K 107.8(11) . . ?
O2D C14D H14L 111.3(11) . . ?
C15D C14D H14L 110.9(11) . . ?
H14K C14D H14L 108.1(15) . . ?
O3D C15D N2D 123.63(12) . . ?
O3D C15D C14D 119.67(11) . . ?
N2D C15D C14D 116.69(12) . . ?
N2D C16D C17D 114.33(10) . . ?
N2D C16D H16K 106.6(10) . . ?
C17D C16D H16K 112.1(10) . . ?
N2D C16D H16L 110.4(10) . . ?
C17D C16D H16L 107.0(10) . . ?
H16K C16D H16L 106.2(14) . . ?
O4D C17D C16D 109.15(11) . . ?
O4D C17D H17K 109.1(10) . . ?
C16D C17D H17K 108.9(10) . . ?
O4D C17D H17L 110.6(9) . . ?
C16D C17D H17L 111.6(9) . . ?
H17K C17D H17L 107.5(14) . . ?
O4D C18D C19D 125.14(12) . . ?
O4D C18D C23D 115.30(11) . . ?
C19D C18D C23D 119.54(11) . . ?
C18D C19D C20D 120.10(14) . . ?
C18D C19D H19D 120.3(10) . . ?
C20D C19D H19D 119.6(10) . . ?
C21D C20D C19D 120.28(13) . . ?
C21D C20D H20D 122.7(10) . . ?
C19D C20D H20D 117.0(10) . . ?
C20D C21D C22D 119.98(13) . . ?
C20D C21D H21D 121.4(11) . . ?
C22D C21D H21D 118.6(11) . . ?
C23D C22D C21D 120.25(14) . . ?
C23D C22D H22D 120.6(10) . . ?
C21D C22D H22D 119.1(10) . . ?
O5D C23D C22D 124.91(12) . . ?
O5D C23D C18D 115.27(11) . . ?
C22D C23D C18D 119.82(12) . . ?
O5D C24D C25D 108.54(11) . . ?
O5D C24D H24K 108.1(11) . . ?
C25D C24D H24K 108.4(11) . . ?
O5D C24D H24L 109.4(11) . . ?
C25D C24D H24L 108.7(11) . . ?
H24K C24D H24L 113.5(15) . . ?
N3D C25D C24D 114.11(11) . . ?
N3D C25D H25K 106.0(11) . . ?
C24D C25D H25K 108.8(11) . . ?
N3D C25D H25L 108.1(11) . . ?
C24D C25D H25L 106.9(11) . . ?
H25K C25D H25L 113.1(16) . . ?
O6D C26D N3D 124.59(13) . . ?
O6D C26D C27D 117.89(13) . . ?
N3D C26D C27D 117.48(11) . . ?
O7D C27D C26D 115.20(11) . . ?
O7D C27D H27K 105.8(10) . . ?
C26D C27D H27K 106.5(10) . . ?
O7D C27D H27L 111.5(10) . . ?
C26D C27D H27L 109.3(10) . . ?
H27K C27D H27L 108.1(14) . . ?
H81D O8D H82D 104.7(13) . . ?
H1W O1W H2W 107.9(12) . . ?
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
O1A C7A 1.2451(15) . ?
O2A C13A 1.3721(13) . ?
O2A C14A 1.4267(14) . ?
O3A C15A 1.2320(15) . ?
O4A C18A 1.3743(14) . ?
O4A C17A 1.4393(15) . ?
O5A C23A 1.3751(15) . ?
O5A C24A 1.4290(16) . ?
O6A C26A 1.2362(16) . ?
O7A C9A 1.3702(14) . ?
O7A C27A 1.4311(14) . ?
N1A C7A 1.3444(15) . ?
N1A C8A 1.4257(13) . ?
N1A H1NA 0.920(18) . ?
N2A C15A 1.3412(16) . ?
N2A C16A 1.4539(16) . ?
N2A H2NA 0.923(19) . ?
N3A C26A 1.328(2) . ?
N3A C25A 1.4536(17) . ?
N3A H3NA 0.876(19) . ?
C1A C2A 1.3869(17) . ?
C1A C6A 1.3973(17) . ?
C1A H1A 0.971(17) . ?
C2A C3A 1.390(2) . ?
C2A H2A 0.988(18) . ?
C3A C4A 1.386(2) . ?
C3A H3A 0.971(19) . ?
C4A C5A 1.3890(16) . ?
C4A H4A 0.992(19) . ?
C5A C6A 1.3955(17) . ?
C5A H5A 1.001(17) . ?
C6A C7A 1.4931(15) . ?
C8A C13A 1.3954(15) . ?
C8A C9A 1.3964(15) . ?
C9A C10A 1.3930(15) . ?
C10A C11A 1.3867(17) . ?
C10A H10A 0.972(16) . ?
C11A C12A 1.3855(17) . ?
C11A H11A 0.976(17) . ?
C12A C13A 1.3933(15) . ?
C12A H12A 0.954(17) . ?
C14A C15A 1.5187(18) . ?
C14A H14E 1.023(16) . ?
C14A H14F 1.009(16) . ?
C16A C17A 1.5115(17) . ?
C16A H16E 1.020(17) . ?
C16A H16F 1.018(17) . ?
C17A H17E 0.983(17) . ?
C17A H17F 0.992(18) . ?
C18A C19A 1.3880(18) . ?
C18A C23A 1.4101(18) . ?
C19A C20A 1.3975(19) . ?
C19A H19A 0.959(19) . ?
C20A C21A 1.374(2) . ?
C20A H20A 0.999(19) . ?
C21A C22A 1.397(2) . ?
C21A H21A 1.01(2) . ?
C22A C23A 1.3876(17) . ?
C22A H22A 0.980(19) . ?
C24A C25A 1.5132(18) . ?
C24A H24E 1.005(19) . ?
C24A H24F 1.013(17) . ?
C25A H25E 0.964(17) . ?
C25A H25F 0.983(18) . ?
C26A C27A 1.5166(19) . ?
C27A H27E 0.958(16) . ?
C27A H27F 1.021(18) . ?
O8A H81A 0.952(12) . ?
O8A H82A 0.939(12) . ?
O1B C7B 1.2397(15) . ?
O2B C13B 1.3722(14) . ?
O2B C14B 1.4148(16) . ?
O3B C15B 1.2304(17) . ?
O4B C18B 1.3754(15) . ?
O4B C17B 1.4406(16) . ?
O5B C23B 1.3680(15) . ?
O5B C24B 1.4368(14) . ?
O6B C26B 1.2359(14) . ?
O7B C9B 1.3707(15) . ?
O7B C27B 1.4252(14) . ?
N1B C7B 1.3457(15) . ?
N1B C8B 1.4224(15) . ?
N1B H1NB 0.876(18) . ?
N2B C15B 1.3387(17) . ?
N2B C16B 1.4569(16) . ?
N2B H2NB 0.96(2) . ?
N3B C26B 1.3280(15) . ?
N3B C25B 1.4565(15) . ?
N3B H3NB 0.929(19) . ?
C1B C2B 1.388(2) . ?
C1B C6B 1.3972(17) . ?
C1B H1B 0.981(17) . ?
C2B C3B 1.384(2) . ?
C2B H2B 0.97(2) . ?
C3B C4B 1.390(2) . ?
C3B H3B 0.98(2) . ?
C4B C5B 1.3948(19) . ?
C4B H4B 0.988(19) . ?
C5B C6B 1.3962(18) . ?
C5B H5B 0.958(17) . ?
C6B C7B 1.4979(17) . ?
C8B C13B 1.3921(18) . ?
C8B C9B 1.4014(16) . ?
C9B C10B 1.3907(17) . ?
C10B C11B 1.384(2) . ?
C10B H10B 0.981(18) . ?
C11B C12B 1.3864(19) . ?
C11B H11B 0.983(18) . ?
C12B C13B 1.3934(18) . ?
C12B H12B 0.969(18) . ?
C14B C15B 1.5272(18) . ?
C14B H14G 1.016(17) . ?
C14B H14H 0.962(18) . ?
C16B C17B 1.5038(18) . ?
C16B H16G 1.060(18) . ?
C16B H16H 1.030(17) . ?
C17B H17G 1.023(16) . ?
C17B H17H 0.998(18) . ?
C18B C19B 1.3908(19) . ?
C18B C23B 1.4103(17) . ?
C19B C20B 1.386(2) . ?
C19B H19B 0.983(17) . ?
C20B C21B 1.377(2) . ?
C20B H20B 1.023(18) . ?
C21B C22B 1.3959(19) . ?
C21B H21B 1.030(19) . ?
C22B C23B 1.3898(17) . ?
C22B H22B 0.977(16) . ?
C24B C25B 1.5088(17) . ?
C24B H24G 0.977(16) . ?
C24B H24H 0.983(17) . ?
C25B H25G 1.001(16) . ?
C25B H25H 0.952(16) . ?
C26B C27B 1.5245(16) . ?
C27B H27G 0.950(17) . ?
C27B H27H 0.989(17) . ?
O8B H81B 0.933(11) . ?
O8B H82B 0.944(12) . ?
O1C C7C 1.2375(18) . ?
O2C C13C 1.3708(15) . ?
O2C C14C 1.4280(17) . ?
O3C C15C 1.2336(17) . ?
O4C C18C 1.3760(17) . ?
O4C C17C 1.4369(15) . ?
O5C C23C 1.3747(16) . ?
O5C C24C 1.4321(15) . ?
O6C C26C 1.2380(15) . ?
O7C C9C 1.3716(15) . ?
O7C C27C 1.4292(14) . ?
N1C C7C 1.3498(17) . ?
N1C C8C 1.4237(16) . ?
N1C H1NC 0.93(2) . ?
N2C C15C 1.3360(16) . ?
N2C C16C 1.4548(19) . ?
N2C H2NC 0.910(19) . ?
N3C C26C 1.3257(17) . ?
N3C C25C 1.4531(17) . ?
N3C H3NC 0.895(18) . ?
C1C C2C 1.385(3) . ?
C1C C6C 1.392(2) . ?
C1C H1C 0.99(2) . ?
C2C C3C 1.385(3) . ?
C2C H2C 0.97(3) . ?
C3C C4C 1.379(3) . ?
C3C H3C 1.03(3) . ?
C4C C5C 1.389(2) . ?
C4C H4C 1.03(2) . ?
C5C C6C 1.390(2) . ?
C5C H5C 1.05(2) . ?
C6C C7C 1.4926(19) . ?
C8C C9C 1.3943(16) . ?
C8C C13C 1.3964(18) . ?
C9C C10C 1.3911(18) . ?
C10C C11C 1.3882(19) . ?
C10C H10C 0.965(16) . ?
C11C C12C 1.3879(19) . ?
C11C H11C 0.999(19) . ?
C12C C13C 1.3897(19) . ?
C12C H12C 0.976(18) . ?
C14C C15C 1.516(2) . ?
C14C H14I 0.988(17) . ?
C14C H14J 1.043(18) . ?
C16C C17C 1.511(2) . ?
C16C H16I 0.982(19) . ?
C16C H16J 1.031(18) . ?
C17C H17I 0.98(2) . ?
C17C H17J 0.996(17) . ?
C18C C19C 1.3903(19) . ?
C18C C23C 1.4070(18) . ?
C19C C20C 1.394(2) . ?
C19C H19C 1.002(18) . ?
C20C C21C 1.379(2) . ?
C20C H20C 0.969(19) . ?
C21C C22C 1.396(2) . ?
C21C H21C 0.984(18) . ?
C22C C23C 1.390(2) . ?
C22C H22C 1.006(17) . ?
C24C C25C 1.507(2) . ?
C24C H24I 0.981(18) . ?
C24C H24J 0.977(18) . ?
C25C H25I 0.992(18) . ?
C25C H25J 0.987(19) . ?
C26C C27C 1.5187(18) . ?
C27C H27I 0.986(18) . ?
C27C H27J 0.991(17) . ?
O8C H81C 0.943(12) . ?
O8C H82C 0.933(12) . ?
O1D C7D 1.2383(16) . ?
O2D C13D 1.3709(16) . ?
O2D C14D 1.4141(17) . ?
O3D C15D 1.2354(17) . ?
O4D C18D 1.3694(15) . ?
O4D C17D 1.4305(16) . ?
O5D C23D 1.3660(15) . ?
O5D C24D 1.4301(16) . ?
O6D C26D 1.2286(16) . ?
O7D C9D 1.3686(16) . ?
O7D C27D 1.4294(16) . ?
N1D C7D 1.3533(16) . ?
N1D C8D 1.4234(15) . ?
N1D H1ND 0.881(19) . ?
N2D C15D 1.3275(16) . ?
N2D C16D 1.4593(17) . ?
N2D H2ND 0.94(2) . ?
N3D C26D 1.3309(18) . ?
N3D C25D 1.4563(17) . ?
N3D H3ND 0.90(2) . ?
C1D C2D 1.392(2) . ?
C1D C6D 1.3929(19) . ?
C1D H1D 0.99(2) . ?
C2D C3D 1.374(3) . ?
C2D H2D 1.00(2) . ?
C3D C4D 1.386(2) . ?
C3D H3D 1.05(2) . ?
C4D C5D 1.3919(18) . ?
C4D H4D 1.01(2) . ?
C5D C6D 1.3876(19) . ?
C5D H5D 0.984(19) . ?
C6D C7D 1.4938(17) . ?
C8D C13D 1.3928(18) . ?
C8D C9D 1.3950(18) . ?
C9D C10D 1.3951(17) . ?
C10D C11D 1.379(2) . ?
C10D H10D 0.978(18) . ?
C11D C12D 1.385(2) . ?
C11D H11D 0.988(18) . ?
C12D C13D 1.3954(18) . ?
C12D H12D 0.991(19) . ?
C14D C15D 1.5274(19) . ?
C14D H14K 0.974(17) . ?
C14D H14L 0.999(18) . ?
C16D C17D 1.5080(18) . ?
C16D H16K 1.000(18) . ?
C16D H16L 0.978(17) . ?
C17D H17K 0.990(17) . ?
C17D H17L 0.997(16) . ?
C18D C19D 1.3861(18) . ?
C18D C23D 1.4082(18) . ?
C19D C20D 1.4002(19) . ?
C19D H19D 0.988(18) . ?
C20D C21D 1.378(2) . ?
C20D H20D 0.982(18) . ?
C21D C22D 1.395(2) . ?
C21D H21D 1.001(18) . ?
C22D C23D 1.3869(18) . ?
C22D H22D 0.978(18) . ?
C24D C25D 1.507(2) . ?
C24D H24K 0.980(19) . ?
C24D H24L 1.007(18) . ?
C25D H25K 1.02(2) . ?
C25D H25L 1.01(2) . ?
C26D C27D 1.5240(18) . ?
C27D H27K 0.994(17) . ?
C27D H27L 0.976(17) . ?
O8D H81D 0.975(12) . ?
O8D H82D 0.959(13) . ?
O1W H1W 0.946(11) . ?
O1W H2W 0.941(12) . ?
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
C6A C1A C2A C3A 0.9(2) . . . . ?
C1A C2A C3A C4A 0.5(2) . . . . ?
C2A C3A C4A C5A -0.9(2) . . . . ?
C3A C4A C5A C6A -0.2(2) . . . . ?
C4A C5A C6A C1A 1.59(18) . . . . ?
C4A C5A C6A C7A 179.91(11) . . . . ?
C2A C1A C6A C5A -1.95(18) . . . . ?
C2A C1A C6A C7A 179.64(11) . . . . ?
C8A N1A C7A O1A -1.44(17) . . . . ?
C8A N1A C7A C6A 179.12(10) . . . . ?
C5A C6A C7A O1A -163.64(11) . . . . ?
C1A C6A C7A O1A 14.73(16) . . . . ?
C5A C6A C7A N1A 15.82(16) . . . . ?
C1A C6A C7A N1A -165.81(10) . . . . ?
C7A N1A C8A C13A -65.41(15) . . . . ?
C7A N1A C8A C9A 112.44(13) . . . . ?
C27A O7A C9A C10A -7.85(18) . . . . ?
C27A O7A C9A C8A 174.85(11) . . . . ?
C13A C8A C9A O7A 176.17(10) . . . . ?
N1A C8A C9A O7A -1.69(16) . . . . ?
C13A C8A C9A C10A -1.23(18) . . . . ?
N1A C8A C9A C10A -179.09(11) . . . . ?
O7A C9A C10A C11A -173.70(12) . . . . ?
C8A C9A C10A C11A 3.46(18) . . . . ?
C9A C10A C11A C12A -2.11(19) . . . . ?
C10A C11A C12A C13A -1.47(19) . . . . ?
C14A O2A C13A C12A -9.27(16) . . . . ?
C14A O2A C13A C8A 169.63(10) . . . . ?
C11A C12A C13A O2A -177.40(11) . . . . ?
C11A C12A C13A C8A 3.75(18) . . . . ?
C9A C8A C13A O2A 178.62(10) . . . . ?
N1A C8A C13A O2A -3.51(16) . . . . ?
C9A C8A C13A C12A -2.42(17) . . . . ?
N1A C8A C13A C12A 175.45(11) . . . . ?
C13A O2A C14A C15A -70.53(13) . . . . ?
C16A N2A C15A O3A -1.66(18) . . . . ?
C16A N2A C15A C14A 178.25(10) . . . . ?
O2A C14A C15A O3A 171.71(10) . . . . ?
O2A C14A C15A N2A -8.20(15) . . . . ?
C15A N2A C16A C17A -72.26(15) . . . . ?
C18A O4A C17A C16A -176.26(10) . . . . ?
N2A C16A C17A O4A -74.74(14) . . . . ?
C17A O4A C18A C19A 0.90(17) . . . . ?
C17A O4A C18A C23A -179.58(11) . . . . ?
O4A C18A C19A C20A -179.62(13) . . . . ?
C23A C18A C19A C20A 0.9(2) . . . . ?
C18A C19A C20A C21A 1.3(2) . . . . ?
C19A C20A C21A C22A -1.6(2) . . . . ?
C20A C21A C22A C23A -0.5(2) . . . . ?
C24A O5A C23A C22A -1.00(19) . . . . ?
C24A O5A C23A C18A 179.70(11) . . . . ?
C21A C22A C23A O5A -176.59(14) . . . . ?
C21A C22A C23A C18A 2.7(2) . . . . ?
O4A C18A C23A O5A -3.08(16) . . . . ?
C19A C18A C23A O5A 176.46(12) . . . . ?
O4A C18A C23A C22A 177.59(12) . . . . ?
C19A C18A C23A C22A -2.87(19) . . . . ?
C23A O5A C24A C25A 171.78(11) . . . . ?
C26A N3A C25A C24A 96.36(16) . . . . ?
O5A C24A C25A N3A 66.95(18) . . . . ?
C25A N3A C26A O6A 2.0(2) . . . . ?
C25A N3A C26A C27A -178.71(11) . . . . ?
C9A O7A C27A C26A 76.34(14) . . . . ?
O6A C26A C27A O7A -176.42(11) . . . . ?
N3A C26A C27A O7A 4.23(16) . . . . ?
C6B C1B C2B C3B -0.7(2) . . . . ?
C1B C2B C3B C4B 0.2(2) . . . . ?
C2B C3B C4B C5B 0.5(2) . . . . ?
C3B C4B C5B C6B -0.7(2) . . . . ?
C4B C5B C6B C1B 0.2(2) . . . . ?
C4B C5B C6B C7B 177.16(12) . . . . ?
C2B C1B C6B C5B 0.50(19) . . . . ?
C2B C1B C6B C7B -176.58(12) . . . . ?
C8B N1B C7B O1B 9.13(18) . . . . ?
C8B N1B C7B C6B -171.21(10) . . . . ?
C5B C6B C7B O1B -155.72(12) . . . . ?
C1B C6B C7B O1B 21.24(17) . . . . ?
C5B C6B C7B N1B 24.61(17) . . . . ?
C1B C6B C7B N1B -158.43(11) . . . . ?
C7B N1B C8B C13B 60.63(15) . . . . ?
C7B N1B C8B C9B -121.12(13) . . . . ?
C27B O7B C9B C10B -1.10(16) . . . . ?
C27B O7B C9B C8B 177.38(10) . . . . ?
C13B C8B C9B O7B -178.70(10) . . . . ?
N1B C8B C9B O7B 3.03(15) . . . . ?
C13B C8B C9B C10B -0.14(17) . . . . ?
N1B C8B C9B C10B -178.41(11) . . . . ?
O7B C9B C10B C11B 177.75(11) . . . . ?
C8B C9B C10B C11B -0.66(18) . . . . ?
C9B C10B C11B C12B 0.6(2) . . . . ?
C10B C11B C12B C13B 0.3(2) . . . . ?
C14B O2B C13B C8B -171.83(10) . . . . ?
C14B O2B C13B C12B 8.08(17) . . . . ?
C9B C8B C13B O2B -179.06(10) . . . . ?
N1B C8B C13B O2B -0.79(15) . . . . ?
C9B C8B C13B C12B 1.03(17) . . . . ?
N1B C8B C13B C12B 179.30(11) . . . . ?
C11B C12B C13B O2B 179.00(11) . . . . ?
C11B C12B C13B C8B -1.11(18) . . . . ?
C13B O2B C14B C15B 70.07(14) . . . . ?
C16B N2B C15B O3B -0.5(2) . . . . ?
C16B N2B C15B C14B 178.86(11) . . . . ?
O2B C14B C15B O3B -165.64(12) . . . . ?
O2B C14B C15B N2B 14.98(16) . . . . ?
C15B N2B C16B C17B 72.68(16) . . . . ?
C18B O4B C17B C16B 167.56(10) . . . . ?
N2B C16B C17B O4B 73.06(14) . . . . ?
C17B O4B C18B C19B 8.94(17) . . . . ?
C17B O4B C18B C23B -169.70(10) . . . . ?
O4B C18B C19B C20B -177.61(12) . . . . ?
C23B C18B C19B C20B 0.99(19) . . . . ?
C18B C19B C20B C21B -1.0(2) . . . . ?
C19B C20B C21B C22B 0.3(2) . . . . ?
C20B C21B C22B C23B 0.2(2) . . . . ?
C24B O5B C23B C22B 4.46(17) . . . . ?
C24B O5B C23B C18B -176.92(10) . . . . ?
C21B C22B C23B O5B 178.37(12) . . . . ?
C21B C22B C23B C18B -0.21(19) . . . . ?
O4B C18B C23B O5B -0.39(16) . . . . ?
C19B C18B C23B O5B -179.10(11) . . . . ?
O4B C18B C23B C22B 178.31(11) . . . . ?
C19B C18B C23B C22B -0.40(18) . . . . ?
C23B O5B C24B C25B -177.76(9) . . . . ?
C26B N3B C25B C24B -103.34(13) . . . . ?
O5B C24B C25B N3B -63.71(13) . . . . ?
C25B N3B C26B O6B 2.53(19) . . . . ?
C25B N3B C26B C27B -176.87(11) . . . . ?
C9B O7B C27B C26B -82.48(13) . . . . ?
O6B C26B C27B O7B -171.52(11) . . . . ?
N3B C26B C27B O7B 7.94(16) . . . . ?
C6C C1C C2C C3C -2.3(4) . . . . ?
C1C C2C C3C C4C 1.6(4) . . . . ?
C2C C3C C4C C5C 0.1(3) . . . . ?
C3C C4C C5C C6C -1.1(3) . . . . ?
C4C C5C C6C C1C 0.5(2) . . . . ?
C4C C5C C6C C7C -178.54(14) . . . . ?
C2C C1C C6C C5C 1.2(3) . . . . ?
C2C C1C C6C C7C -179.69(18) . . . . ?
C8C N1C C7C O1C 1.56(18) . . . . ?
C8C N1C C7C C6C -179.67(11) . . . . ?
C5C C6C C7C O1C 173.50(13) . . . . ?
C1C C6C C7C O1C -5.53(19) . . . . ?
C5C C6C C7C N1C -5.28(19) . . . . ?
C1C C6C C7C N1C 175.68(13) . . . . ?
C7C N1C C8C C9C -115.39(14) . . . . ?
C7C N1C C8C C13C 62.93(17) . . . . ?
C27C O7C C9C C10C 7.68(18) . . . . ?
C27C O7C C9C C8C -174.91(11) . . . . ?
C13C C8C C9C O7C -175.88(11) . . . . ?
N1C C8C C9C O7C 2.45(17) . . . . ?
C13C C8C C9C C10C 1.66(19) . . . . ?
N1C C8C C9C C10C 179.99(12) . . . . ?
O7C C9C C10C C11C 173.38(12) . . . . ?
C8C C9C C10C C11C -3.87(19) . . . . ?
C9C C10C C11C C12C 2.1(2) . . . . ?
C10C C11C C12C C13C 1.9(2) . . . . ?
C14C O2C C13C C12C 11.36(19) . . . . ?
C14C O2C C13C C8C -168.32(11) . . . . ?
C11C C12C C13C O2C 176.18(12) . . . . ?
C11C C12C C13C C8C -4.2(2) . . . . ?
C9C C8C C13C O2C -177.90(11) . . . . ?
N1C C8C C13C O2C 3.78(18) . . . . ?
C9C C8C C13C C12C 2.41(19) . . . . ?
N1C C8C C13C C12C -175.91(12) . . . . ?
C13C O2C C14C C15C 66.93(15) . . . . ?
C16C N2C C15C O3C 3.7(2) . . . . ?
C16C N2C C15C C14C -177.04(12) . . . . ?
O2C C14C C15C O3C -167.88(12) . . . . ?
O2C C14C C15C N2C 12.84(17) . . . . ?
C15C N2C C16C C17C 67.33(16) . . . . ?
C18C O4C C17C C16C 178.92(11) . . . . ?
N2C C16C C17C O4C 73.64(14) . . . . ?
C17C O4C C18C C19C 1.96(18) . . . . ?
C17C O4C C18C C23C -177.36(11) . . . . ?
O4C C18C C19C C20C 179.83(12) . . . . ?
C23C C18C C19C C20C -0.9(2) . . . . ?
C18C C19C C20C C21C -0.6(2) . . . . ?
C19C C20C C21C C22C 1.4(2) . . . . ?
C20C C21C C22C C23C -0.8(2) . . . . ?
C24C O5C C23C C22C 2.07(18) . . . . ?
C24C O5C C23C C18C -178.95(11) . . . . ?
C21C C22C C23C O5C 178.29(13) . . . . ?
C21C C22C C23C C18C -0.7(2) . . . . ?
O4C C18C C23C O5C 1.79(17) . . . . ?
C19C C18C C23C O5C -177.58(12) . . . . ?
O4C C18C C23C C22C -179.18(11) . . . . ?
C19C C18C C23C C22C 1.45(19) . . . . ?
C23C O5C C24C C25C -170.31(11) . . . . ?
C26C N3C C25C C24C -90.81(15) . . . . ?
O5C C24C C25C N3C -69.74(15) . . . . ?
C25C N3C C26C O6C -6.48(19) . . . . ?
C25C N3C C26C C27C 173.98(11) . . . . ?
C9C O7C C27C C26C -75.34(14) . . . . ?
O6C C26C C27C O7C 174.48(11) . . . . ?
N3C C26C C27C O7C -5.95(17) . . . . ?
C6D C1D C2D C3D -1.0(2) . . . . ?
C1D C2D C3D C4D 0.7(2) . . . . ?
C2D C3D C4D C5D 0.5(2) . . . . ?
C3D C4D C5D C6D -1.4(2) . . . . ?
C4D C5D C6D C1D 1.1(2) . . . . ?
C4D C5D C6D C7D -178.81(12) . . . . ?
C2D C1D C6D C5D 0.1(2) . . . . ?
C2D C1D C6D C7D 179.98(13) . . . . ?
C8D N1D C7D O1D 3.56(19) . . . . ?
C8D N1D C7D C6D -176.27(11) . . . . ?
C5D C6D C7D O1D 169.47(12) . . . . ?
C1D C6D C7D O1D -10.40(18) . . . . ?
C5D C6D C7D N1D -10.69(18) . . . . ?
C1D C6D C7D N1D 169.43(12) . . . . ?
C7D N1D C8D C13D 57.94(16) . . . . ?
C7D N1D C8D C9D -122.55(13) . . . . ?
C27D O7D C9D C8D 172.39(11) . . . . ?
C27D O7D C9D C10D -5.63(18) . . . . ?
C13D C8D C9D O7D -177.82(11) . . . . ?
N1D C8D C9D O7D 2.67(16) . . . . ?
C13D C8D C9D C10D 0.28(18) . . . . ?
N1D C8D C9D C10D -179.23(12) . . . . ?
O7D C9D C10D C11D 175.80(12) . . . . ?
C8D C9D C10D C11D -2.1(2) . . . . ?
C9D C10D C11D C12D 1.5(2) . . . . ?
C10D C11D C12D C13D 1.0(2) . . . . ?
C14D O2D C13D C8D -169.09(11) . . . . ?
C14D O2D C13D C12D 10.52(18) . . . . ?
C9D C8D C13D O2D -178.11(10) . . . . ?
N1D C8D C13D O2D 1.40(17) . . . . ?
C9D C8D C13D C12D 2.27(18) . . . . ?
N1D C8D C13D C12D -178.22(11) . . . . ?
C11D C12D C13D O2D 177.51(12) . . . . ?
C11D C12D C13D C8D -2.90(19) . . . . ?
C13D O2D C14D C15D 70.05(15) . . . . ?
C16D N2D C15D O3D -2.30(19) . . . . ?
C16D N2D C15D C14D 176.13(11) . . . . ?
O2D C14D C15D O3D -166.35(11) . . . . ?
O2D C14D C15D N2D 15.16(17) . . . . ?
C15D N2D C16D C17D 71.87(15) . . . . ?
C18D O4D C17D C16D 170.53(10) . . . . ?
N2D C16D C17D O4D 67.89(14) . . . . ?
C17D O4D C18D C19D 6.12(16) . . . . ?
C17D O4D C18D C23D -172.17(10) . . . . ?
O4D C18D C19D C20D -177.80(11) . . . . ?
C23D C18D C19D C20D 0.43(17) . . . . ?
C18D C19D C20D C21D -1.71(19) . . . . ?
C19D C20D C21D C22D 1.3(2) . . . . ?
C20D C21D C22D C23D 0.5(2) . . . . ?
C24D O5D C23D C22D -6.86(17) . . . . ?
C24D O5D C23D C18D 172.26(11) . . . . ?
C21D C22D C23D O5D 177.31(11) . . . . ?
C21D C22D C23D C18D -1.77(18) . . . . ?
O4D C18D C23D O5D 0.53(15) . . . . ?
C19D C18D C23D O5D -177.86(10) . . . . ?
O4D C18D C23D C22D 179.70(11) . . . . ?
C19D C18D C23D C22D 1.30(17) . . . . ?
C23D O5D C24D C25D -172.46(11) . . . . ?
C26D N3D C25D C24D -91.75(17) . . . . ?
O5D C24D C25D N3D -63.24(16) . . . . ?
C25D N3D C26D O6D 5.0(2) . . . . ?
C25D N3D C26D C27D -172.96(12) . . . . ?
C9D O7D C27D C26D -74.54(14) . . . . ?
O6D C26D C27D O7D 178.28(12) . . . . ?
N3D C26D C27D O7D -3.66(18) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653768
