#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:09:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180170 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/66/7106693.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_7106693
loop_
_publ_author_name
'Shuting Cai'
'Shaohua Xiang'
'Jing Zeng'
Bala
Kishan
Gorityala
'Xuewei Liu'
_publ_section_title
;
 Facile synthesis of carbohydrate-integrated isoxazolines through tandem
 [4 + 1] cycloaddition and rearrangement of 2-nitroglycals
;
_journal_name_full               Chem.Commun.
_journal_page_first              8676
_journal_paper_doi               10.1039/c1cc12327k
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H35 N O7'
_chemical_formula_sum            'C36 H35 N O7'
_chemical_formula_weight         593.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.861(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4039(4)
_cell_length_b                   11.4624(4)
_cell_length_c                   12.6741(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.66
_cell_measurement_theta_min      2.40
_cell_volume                     1510.64(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37285
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5241
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12327k.txt
_cod_data_source_block           liu50
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57996(13) 1.02765(14) 1.02377(11) 0.0137(3) Uani 1 1 d . . .
C2 C 0.51187(13) 0.94566(14) 0.94796(11) 0.0146(3) Uani 1 1 d . . .
H2 H 0.4749 0.8802 0.9893 0.017 Uiso 1 1 calc R . .
C3 C 0.61399(13) 0.89528(14) 0.87587(10) 0.0135(2) Uani 1 1 d . . .
H3 H 0.5752 0.8316 0.8312 0.016 Uiso 1 1 calc R . .
C4 C 0.72435(14) 0.84564(14) 0.94603(11) 0.0146(3) Uani 1 1 d . B .
H4 H 0.6865 0.7890 0.9964 0.018 Uiso 1 1 calc R . .
C5 C 0.69952(14) 0.98308(14) 1.08046(11) 0.0140(2) Uani 1 1 d . B .
H5 H 0.6781 0.9240 1.1353 0.017 Uiso 1 1 calc R . .
C6 C 0.75121(13) 1.09586(14) 1.13125(11) 0.0142(3) Uani 1 1 d . . .
C7 C 0.77718(14) 1.08408(15) 1.25208(11) 0.0165(3) Uani 1 1 d . . .
C8 C 0.80706(14) 1.18879(14) 1.31722(11) 0.0149(3) Uani 1 1 d . . .
C9 C 0.80453(16) 1.17543(16) 1.42732(12) 0.0206(3) Uani 1 1 d . . .
H9 H 0.7819 1.1024 1.4569 0.025 Uiso 1 1 calc R . .
C10 C 0.83496(18) 1.26875(17) 1.49269(12) 0.0231(3) Uani 1 1 d . . .
H10 H 0.8309 1.2594 1.5670 0.028 Uiso 1 1 calc R . .
C11 C 0.87162(15) 1.37659(16) 1.45155(11) 0.0187(3) Uani 1 1 d . . .
C12 C 0.91075(19) 1.47611(18) 1.52289(14) 0.0271(4) Uani 1 1 d . . .
H12A H 0.8380 1.4986 1.5657 0.041 Uiso 1 1 calc R . .
H12B H 0.9368 1.5428 1.4801 0.041 Uiso 1 1 calc R . .
H12C H 0.9830 1.4518 1.5693 0.041 Uiso 1 1 calc R . .
C13 C 0.87114(17) 1.38922(16) 1.34188(12) 0.0216(3) Uani 1 1 d . . .
H13 H 0.8939 1.4622 1.3123 0.026 Uiso 1 1 calc R . .
C14 C 0.83801(16) 1.29685(15) 1.27512(11) 0.0196(3) Uani 1 1 d . . .
H14 H 0.8365 1.3076 1.2008 0.024 Uiso 1 1 calc R . .
C15 C 0.29596(13) 1.00198(16) 0.94601(11) 0.0181(3) Uani 1 1 d . . .
H15A H 0.3128 1.0421 1.0142 0.022 Uiso 1 1 calc R . .
H15B H 0.2666 0.9217 0.9608 0.022 Uiso 1 1 calc R . .
C16 C 0.19377(14) 1.06622(14) 0.88285(11) 0.0155(3) Uani 1 1 d . . .
C17 C 0.06541(14) 1.03400(16) 0.89199(12) 0.0175(3) Uani 1 1 d . . .
H17 H 0.0437 0.9721 0.9379 0.021 Uiso 1 1 calc R . .
C18 C -0.03125(14) 1.09199(16) 0.83423(12) 0.0201(3) Uani 1 1 d . . .
H18 H -0.1186 1.0696 0.8407 0.024 Uiso 1 1 calc R . .
C19 C 0.00047(16) 1.18262(17) 0.76710(12) 0.0226(3) Uani 1 1 d . . .
H19 H -0.0652 1.2217 0.7271 0.027 Uiso 1 1 calc R . .
C20 C 0.12822(17) 1.21634(17) 0.75821(13) 0.0226(3) Uani 1 1 d . . .
H20 H 0.1496 1.2791 0.7130 0.027 Uiso 1 1 calc R . .
C21 C 0.22490(15) 1.15768(16) 0.81591(12) 0.0200(3) Uani 1 1 d . . .
H21 H 0.3122 1.1802 0.8095 0.024 Uiso 1 1 calc R . .
C22 C 0.59971(16) 0.99678(16) 0.70876(12) 0.0199(3) Uani 1 1 d . . .
H22A H 0.6271 1.0711 0.6766 0.024 Uiso 1 1 calc R . .
H22B H 0.5062 1.0020 0.7200 0.024 Uiso 1 1 calc R . .
C23 C 0.62430(15) 0.89831(15) 0.63294(11) 0.0179(3) Uani 1 1 d . . .
C24 C 0.74838(16) 0.87609(17) 0.59944(13) 0.0229(3) Uani 1 1 d . . .
H24 H 0.8183 0.9215 0.6265 0.027 Uiso 1 1 calc R . .
C25 C 0.77042(17) 0.78816(19) 0.52701(13) 0.0267(4) Uani 1 1 d . . .
H25 H 0.8554 0.7733 0.5052 0.032 Uiso 1 1 calc R . .
C26 C 0.66858(19) 0.72181(18) 0.48630(14) 0.0276(4) Uani 1 1 d . . .
H26 H 0.6836 0.6623 0.4360 0.033 Uiso 1 1 calc R . .
C27 C 0.54510(19) 0.7428(2) 0.51950(15) 0.0291(4) Uani 1 1 d . . .
H27 H 0.4754 0.6971 0.4923 0.035 Uiso 1 1 calc R . .
C28 C 0.52276(16) 0.83077(17) 0.59281(13) 0.0236(3) Uani 1 1 d . . .
H28 H 0.4379 0.8446 0.6154 0.028 Uiso 1 1 calc R . .
C29 C 0.82460(14) 0.78140(14) 0.88415(12) 0.0170(3) Uani 1 1 d D . .
H29A H 0.8495 0.8260 0.8212 0.020 Uiso 1 1 calc R A 1
H29B H 0.9023 0.7637 0.9284 0.020 Uiso 1 1 calc R A 1
O7 O 0.7558(18) 0.6788(11) 0.8559(10) 0.0209(19) Uani 0.38(2) 1 d PDU B 1
C30 C 0.8200(15) 0.6104(11) 0.7793(13) 0.018(2) Uani 0.38(2) 1 d PDU B 1
H30A H 0.9092 0.5919 0.8035 0.022 Uiso 0.38(2) 1 calc PR B 1
H30B H 0.8221 0.6514 0.7107 0.022 Uiso 0.38(2) 1 calc PR B 1
C31 C 0.7394(14) 0.5020(10) 0.7712(14) 0.016(2) Uani 0.38(2) 1 d PDU B 1
C32 C 0.7850(16) 0.3976(13) 0.8141(17) 0.025(2) Uani 0.38(2) 1 d PDU B 1
H32 H 0.8704 0.3938 0.8427 0.030 Uiso 0.38(2) 1 calc PR B 1
C33 C 0.7088(14) 0.2999(11) 0.8157(14) 0.037(3) Uani 0.38(2) 1 d PDU B 1
H33 H 0.7403 0.2300 0.8474 0.044 Uiso 0.38(2) 1 calc PR B 1
C34 C 0.5853(14) 0.3038(11) 0.7710(15) 0.038(3) Uani 0.38(2) 1 d PDU B 1
H34 H 0.5310 0.2374 0.7746 0.045 Uiso 0.38(2) 1 calc PR B 1
C35 C 0.5411(11) 0.4033(14) 0.7214(12) 0.032(2) Uani 0.38(2) 1 d PDU B 1
H35 H 0.4572 0.4048 0.6895 0.038 Uiso 0.38(2) 1 calc PR B 1
C36 C 0.6193(14) 0.5023(13) 0.7177(19) 0.028(3) Uani 0.38(2) 1 d PDU B 1
H36 H 0.5912 0.5693 0.6793 0.034 Uiso 0.38(2) 1 calc PR B 1
O7A O 0.7589(10) 0.6826(7) 0.8415(7) 0.0200(11) Uani 0.62(2) 1 d PDU B 2
C30A C 0.8338(8) 0.5967(7) 0.7905(8) 0.0168(13) Uani 0.62(2) 1 d PDU B 2
H30C H 0.9081 0.5731 0.8365 0.020 Uiso 0.62(2) 1 calc PR B 2
H30D H 0.8665 0.6277 0.7235 0.020 Uiso 0.62(2) 1 calc PR B 2
C31A C 0.7456(8) 0.4938(7) 0.7692(9) 0.0188(17) Uani 0.62(2) 1 d PDU B 2
C32A C 0.6296(10) 0.5147(8) 0.7110(12) 0.0243(16) Uani 0.62(2) 1 d PDU B 2
H32A H 0.6122 0.5903 0.6832 0.029 Uiso 0.62(2) 1 calc PR B 2
C33A C 0.5407(7) 0.4252(7) 0.6942(6) 0.0245(11) Uani 0.62(2) 1 d PDU B 2
H33A H 0.4646 0.4380 0.6523 0.029 Uiso 0.62(2) 1 calc PR B 2
C34A C 0.5652(7) 0.3162(7) 0.7398(6) 0.0274(12) Uani 0.62(2) 1 d PDU B 2
H34A H 0.5051 0.2546 0.7288 0.033 Uiso 0.62(2) 1 calc PR B 2
C35A C 0.6762(8) 0.2969(5) 0.8009(5) 0.0222(12) Uani 0.62(2) 1 d PDU B 2
H35A H 0.6915 0.2228 0.8327 0.027 Uiso 0.62(2) 1 calc PR B 2
C36A C 0.7657(9) 0.3872(7) 0.8156(9) 0.0193(12) Uani 0.62(2) 1 d PDU B 2
H36A H 0.8412 0.3744 0.8582 0.023 Uiso 0.62(2) 1 calc PR B 2
N1 N 0.55303(12) 1.13370(13) 1.04156(10) 0.0173(2) Uani 1 1 d . . .
O1 O 0.78712(10) 0.93664(10) 1.00711(8) 0.0158(2) Uani 1 1 d . . .
O2 O 0.86315(11) 1.13706(12) 1.08610(9) 0.0201(2) Uani 1 1 d . . .
H2A H 0.8714 1.1058 1.0268 0.030 Uiso 1 1 calc R . .
O3 O 0.77219(15) 0.98731(12) 1.29154(9) 0.0276(3) Uani 1 1 d . . .
O4 O 0.64787(11) 1.17908(11) 1.11669(9) 0.0187(2) Uani 1 1 d . . .
O5 O 0.41151(10) 0.99818(11) 0.88733(8) 0.0165(2) Uani 1 1 d . . .
O6 O 0.66624(10) 0.98287(11) 0.80990(8) 0.0163(2) Uani 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
N1 C1 C2 127.55(14) . . ?
N1 C1 C5 115.09(13) . . ?
C2 C1 C5 117.21(13) . . ?
O5 C2 C1 113.95(13) . . ?
O5 C2 C3 110.51(11) . . ?
C1 C2 C3 107.11(11) . . ?
O5 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
O6 C3 C2 111.61(12) . . ?
O6 C3 C4 107.93(11) . . ?
C2 C3 C4 108.23(11) . . ?
O6 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
O1 C4 C29 108.77(11) . . ?
O1 C4 C3 111.05(12) . . ?
C29 C4 C3 113.18(12) . . ?
O1 C4 H4 107.9 . . ?
C29 C4 H4 107.9 . . ?
C3 C4 H4 107.9 . . ?
O1 C5 C1 110.56(11) . . ?
O1 C5 C6 111.43(12) . . ?
C1 C5 C6 100.79(12) . . ?
O1 C5 H5 111.2 . . ?
C1 C5 H5 111.2 . . ?
C6 C5 H5 111.2 . . ?
O2 C6 O4 110.58(13) . . ?
O2 C6 C5 113.50(12) . . ?
O4 C6 C5 104.69(11) . . ?
O2 C6 C7 108.24(11) . . ?
O4 C6 C7 106.76(11) . . ?
C5 C6 C7 112.84(13) . . ?
O3 C7 C8 121.25(13) . . ?
O3 C7 C6 118.41(14) . . ?
C8 C7 C6 120.34(13) . . ?
C14 C8 C9 119.36(14) . . ?
C14 C8 C7 123.63(13) . . ?
C9 C8 C7 117.00(14) . . ?
C10 C9 C8 119.94(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.32(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C13 C11 C10 118.03(15) . . ?
C13 C11 C12 120.78(16) . . ?
C10 C11 C12 121.19(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.25(16) . . ?
C14 C13 H13 119.4 . . ?
C11 C13 H13 119.4 . . ?
C8 C14 C13 120.01(13) . . ?
C8 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O5 C15 C16 109.21(12) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C21 C16 C17 119.48(14) . . ?
C21 C16 C15 121.24(13) . . ?
C17 C16 C15 119.28(14) . . ?
C18 C17 C16 120.47(15) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.78(15) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.24(15) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.81(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.22(14) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O6 C22 C23 113.31(13) . . ?
O6 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
O6 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 C24 119.06(15) . . ?
C28 C23 C22 120.39(14) . . ?
C24 C23 C22 120.52(15) . . ?
C25 C24 C23 120.55(16) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.18(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.70(17) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.23(18) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.27(16) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O7 C29 O7A 7.8(8) . . ?
O7 C29 C4 100.6(8) . . ?
O7A C29 C4 104.7(5) . . ?
O7 C29 H29A 111.7 . . ?
O7A C29 H29A 103.9 . . ?
C4 C29 H29A 111.7 . . ?
O7 C29 H29B 111.7 . . ?
O7A C29 H29B 115.2 . . ?
C4 C29 H29B 111.7 . . ?
H29A C29 H29B 109.4 . . ?
C29 O7 C30 112.5(10) . . ?
O7 C30 C31 103.2(11) . . ?
O7 C30 H30A 111.1 . . ?
C31 C30 H30A 111.1 . . ?
O7 C30 H30B 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C36 118.6(8) . . ?
C32 C31 C30 120.1(9) . . ?
C36 C31 C30 121.3(9) . . ?
C33 C32 C31 121.2(9) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.7(9) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.2(9) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 119.5(9) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C29 O7A C30A 117.4(7) . . ?
O7A C30A C31A 106.4(6) . . ?
O7A C30A H30C 110.5 . . ?
C31A C30A H30C 110.5 . . ?
O7A C30A H30D 110.5 . . ?
C31A C30A H30D 110.5 . . ?
H30C C30A H30D 108.6 . . ?
C36A C31A C32A 119.4(5) . . ?
C36A C31A C30A 122.4(6) . . ?
C32A C31A C30A 117.6(6) . . ?
C33A C32A C31A 120.4(6) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 119.0(5) . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A H33A 120.5 . . ?
C35A C34A C33A 120.8(5) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C34A C35A C36A 119.6(5) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A H35A 120.2 . . ?
C31A C36A C35A 120.7(5) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C1 N1 O4 108.16(12) . . ?
C5 O1 C4 109.39(11) . . ?
C6 O2 H2A 109.5 . . ?
C6 O4 N1 109.62(11) . . ?
C2 O5 C15 110.38(11) . . ?
C3 O6 C22 114.64(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
C1 N1 1.269(2) . ?
C1 C2 1.505(2) . ?
C1 C5 1.505(2) . ?
C2 O5 1.4110(18) . ?
C2 C3 1.536(2) . ?
C2 H2 1.0000 . ?
C3 O6 1.4255(18) . ?
C3 C4 1.538(2) . ?
C3 H3 1.0000 . ?
C4 O1 1.4426(18) . ?
C4 C29 1.516(2) . ?
C4 H4 1.0000 . ?
C5 O1 1.4259(17) . ?
C5 C6 1.534(2) . ?
C5 H5 1.0000 . ?
C6 O2 1.3964(18) . ?
C6 O4 1.4446(19) . ?
C6 C7 1.552(2) . ?
C7 O3 1.219(2) . ?
C7 C8 1.484(2) . ?
C8 C14 1.391(2) . ?
C8 C9 1.405(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.397(2) . ?
C11 C12 1.504(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O5 1.4347(17) . ?
C15 C16 1.503(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.393(2) . ?
C16 C17 1.394(2) . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O6 1.4457(18) . ?
C22 C23 1.510(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.393(2) . ?
C23 C24 1.395(2) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 O7 1.417(7) . ?
C29 O7A 1.421(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O7 C30 1.430(12) . ?
C30 C31 1.501(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.392(11) . ?
C31 C36 1.402(10) . ?
C32 C33 1.373(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O7A C30A 1.424(8) . ?
C30A C31A 1.513(6) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C36A 1.370(7) . ?
C31A C32A 1.414(7) . ?
C32A C33A 1.394(9) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.396(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.388(7) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.401(9) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N1 O4 1.4457(16) . ?
O2 H2A 0.8400 . ?
