##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2011-10-05
_journal_date_accepted     2011-12-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      1
_journal_page_first     o107
_journal_page_last     o107
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536811051877
_journal_coeditor_code     AA2033
_publ_contact_author_name     'Lasheng Jiang'
_publ_contact_author_address
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
_publ_contact_author_email     'jiang6128@yahoo.com.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '(+8620) 39310039'
_publ_section_title
;
20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30^.1^7,\
11^.1^15,19^]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,\
12-dione acetone monosolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Shaowu Pan'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
    'Dengke Yang'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
    'Yu Yang'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
    'Lasheng Jiang'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
20,23,26,29,32,35,38,41-octaoxa-5,9,13-
triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-
1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione
acetone monosolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C33 H39 N3 O10, C3 H6 O'
_chemical_formula_sum     'C36 H45 N3 O11'
_chemical_formula_iupac     'C33 H39 N3 O10, C3 H6 O'
_chemical_formula_weight     695.75
_chemical_melting_point     ?
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'P 43'
_symmetry_space_group_name_Hall     'P 4cw'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-y, x, z+3/4'
    'y, -x, z+1/4'
_cell_length_a     14.232(3)
_cell_length_b     14.232(3)
_cell_length_c     17.615(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3567.8(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     19761
_cell_measurement_theta_min     1.43
_cell_measurement_theta_max     25.99
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.295
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1480
_exptl_absorpt_coefficient_mu     0.096
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9699
_exptl_absorpt_correction_T_max     0.9763
_exptl_special_details     ?
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     19761
_diffrn_reflns_av_R_equivalents     0.0590
_diffrn_reflns_av_sigmaI/netI     0.0453
_diffrn_reflns_theta_min     1.43
_diffrn_reflns_theta_max     25.99
_diffrn_reflns_theta_full     25.99
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. Since this is a light atom structure (it does not contain any
atoms heavier than Si) and since the data collection was carried out using Mo
radiation, it is impossible to unambiguously determine the absolute
configuration of this molecule.
;
_reflns_number_total     3626
_reflns_number_gt     2127
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1040
_refine_ls_R_factor_gt     0.0557
_refine_ls_wR_factor_gt     0.1409
_refine_ls_wR_factor_ref     0.1721
_refine_ls_goodness_of_fit_ref     0.995
_refine_ls_restrained_S_all     0.995
_refine_ls_number_reflns     3626
_refine_ls_number_parameters     453
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.1014P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.330
_refine_diff_density_min     -0.190
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.8054(4) 0.7413(4) 0.2477(3) 0.1119(17) Uani d . 1 1 . .
    O O2 0.7434(4) 0.4588(3) 0.0601(3) 0.0993(15) Uani d . 1 1 . .
    O O3 0.7236(3) 0.9474(3) -0.0035(2) 0.0830(12) Uani d . 1 1 . .
    O O11 0.9501(2) 0.9872(3) 0.37266(19) 0.0658(10) Uani d . 1 1 . .
    O O4 0.6174(3) 0.9965(3) 0.3937(2) 0.0740(10) Uani d . 1 1 . .
    O O7 0.5654(3) 0.5410(3) 0.4265(3) 0.0881(13) Uani d . 1 1 . .
    O O8 0.8974(3) 0.5340(3) 0.4588(3) 0.0912(13) Uani d . 1 1 . .
    O O5 0.5101(3) 0.8513(3) 0.4713(2) 0.0828(12) Uani d . 1 1 . .
    O O6 0.4182(4) 0.6829(3) 0.4163(3) 0.1031(15) Uani d . 1 1 . .
    O O9 1.0150(4) 0.6896(4) 0.5070(5) 0.141(3) Uani d . 1 1 . .
    O O10 1.0690(3) 0.8355(4) 0.4078(4) 0.127(2) Uani d . 1 1 . .
    N N2 0.7616(3) 0.9071(3) 0.1148(2) 0.0578(10) Uani d . 1 1 . .
    H H2 0.7766 0.8625 0.1455 0.069 Uiso calc R 1 1 . .
    N N1 0.7660(3) 0.5452(3) 0.1635(3) 0.0701(12) Uani d . 1 1 . .
    H H1 0.7701 0.6003 0.1834 0.084 Uiso calc R 1 1 . .
    N N3 0.7796(3) 0.6805(4) -0.0855(2) 0.0668(12) Uani d . 1 1 . .
    C C1 0.7603(3) 0.6219(4) 0.0422(3) 0.0546(12) Uani d . 1 1 . .
    C C2 0.7553(4) 0.5357(4) 0.0897(3) 0.0584(13) Uani d . 1 1 . .
    C C3 0.8547(4) 0.9978(3) 0.2587(3) 0.0568(13) Uani d . 1 1 . .
    H H3 0.9070 0.9959 0.2271 0.068 Uiso calc R 1 1 . .
    C C4 0.7574(3) 0.7870(3) 0.0188(3) 0.0495(11) Uani d . 1 1 . .
    C C5 0.6878(4) 1.0033(3) 0.2752(3) 0.0579(13) Uani d . 1 1 . .
    H H5 0.6277 1.0054 0.2544 0.070 Uiso calc R 1 1 . .
    C C6 0.8652(4) 0.9957(3) 0.3360(3) 0.0545(12) Uani d . 1 1 . .
    C C7 0.7876(3) 0.9989(3) 0.3843(3) 0.0545(12) Uani d . 1 1 . .
    H H7 0.7957 1.0000 0.4367 0.065 Uiso calc R 1 1 . .
    C C8 0.6990(4) 1.0006(3) 0.3530(3) 0.0578(13) Uani d . 1 1 . .
    C C9 0.7524(3) 0.7122(3) 0.0686(3) 0.0511(12) Uani d . 1 1 . .
    H H9 0.7438 0.7230 0.1202 0.061 Uiso calc R 1 1 . .
    C C10 0.6657(4) 0.4984(4) 0.3207(4) 0.0701(15) Uani d . 1 1 . .
    H H10 0.6147 0.4905 0.2884 0.084 Uiso calc R 1 1 . .
    C C11 0.7524(4) 1.0015(4) 0.1435(3) 0.0670(14) Uani d . 1 1 . .
    H H11A 0.6909 1.0260 0.1305 0.080 Uiso calc R 1 1 . .
    H H11B 0.7995 1.0414 0.1201 0.080 Uiso calc R 1 1 . .
    C C12 0.8172(4) 0.5212(4) 0.4178(4) 0.0719(15) Uani d . 1 1 . .
    C C13 0.7736(3) 0.6112(4) -0.0360(3) 0.0608(13) Uani d . 1 1 . .
    H H13 0.7787 0.5503 -0.0546 0.073 Uiso calc R 1 1 . .
    C C14 0.7273(4) 0.5348(4) 0.4452(3) 0.0708(15) Uani d . 1 1 . .
    H H14 0.7173 0.5515 0.4956 0.085 Uiso calc R 1 1 . .
    C C15 0.7646(4) 1.0030(3) 0.2283(3) 0.0576(12) Uani d . 1 1 . .
    C C16 0.8306(5) 0.4957(4) 0.3418(4) 0.0747(16) Uani d . 1 1 . .
    H H16 0.8910 0.4857 0.3234 0.090 Uiso calc R 1 1 . .
    C C17 0.7550(5) 0.4857(4) 0.2943(3) 0.0679(15) Uani d . 1 1 . .
    C C18 0.6518(4) 0.5231(4) 0.3952(3) 0.0676(14) Uani d . 1 1 . .
    C C19 0.7702(3) 0.7669(4) -0.0574(3) 0.0573(13) Uani d . 1 1 . .
    H H19 0.7724 0.8171 -0.0911 0.069 Uiso calc R 1 1 . .
    C C20 0.7474(3) 0.8878(4) 0.0420(3) 0.0536(12) Uani d . 1 1 . .
    C C21 0.5283(4) 0.9426(4) 0.4984(4) 0.0808(17) Uani d . 1 1 . .
    H H21A 0.5255 0.9432 0.5535 0.097 Uiso calc R 1 1 . .
    H H21B 0.4813 0.9858 0.4792 0.097 Uiso calc R 1 1 . .
    C C22 0.4860(5) 0.5395(5) 0.3770(4) 0.0870(18) Uani d . 1 1 . .
    H H22A 0.4709 0.4751 0.3638 0.104 Uiso calc R 1 1 . .
    H H22B 0.5009 0.5730 0.3306 0.104 Uiso calc R 1 1 . .
    C C23 0.7716(4) 0.7518(4) 0.3107(3) 0.0712(15) Uani d . 1 1 . .
    C C24 1.0285(4) 0.9579(4) 0.3280(3) 0.0741(16) Uani d . 1 1 . .
    H H24A 1.0528 1.0108 0.2994 0.089 Uiso calc R 1 1 . .
    H H24B 1.0088 0.9099 0.2923 0.089 Uiso calc R 1 1 . .
    C C25 1.1021(4) 0.9204(5) 0.3775(4) 0.0819(17) Uani d . 1 1 . .
    H H25A 1.1593 0.9098 0.3488 0.098 Uiso calc R 1 1 . .
    H H25B 1.1157 0.9645 0.4181 0.098 Uiso calc R 1 1 . .
    C C26 0.7707(5) 0.4622(4) 0.2112(3) 0.0782(17) Uani d . 1 1 . .
    H H26A 0.8319 0.4329 0.2054 0.094 Uiso calc R 1 1 . .
    H H26B 0.7235 0.4174 0.1948 0.094 Uiso calc R 1 1 . .
    C C27 0.6231(4) 0.9722(5) 0.4727(3) 0.0779(16) Uani d . 1 1 . .
    H H27A 0.6443 1.0258 0.5020 0.093 Uiso calc R 1 1 . .
    H H27B 0.6677 0.9213 0.4799 0.093 Uiso calc R 1 1 . .
    C C28 0.6695(5) 0.7563(5) 0.3211(5) 0.100(2) Uani d . 1 1 . .
    H H28A 0.6486 0.8199 0.3145 0.150 Uiso calc R 1 1 . .
    H H28B 0.6538 0.7352 0.3713 0.150 Uiso calc R 1 1 . .
    H H28C 0.6394 0.7167 0.2843 0.150 Uiso calc R 1 1 . .
    C C29 0.8342(5) 0.7579(4) 0.3779(4) 0.0857(19) Uani d . 1 1 . .
    H H29A 0.8323 0.6996 0.4052 0.129 Uiso calc R 1 1 . .
    H H29B 0.8134 0.8080 0.4103 0.129 Uiso calc R 1 1 . .
    H H29C 0.8973 0.7702 0.3615 0.129 Uiso calc R 1 1 . .
    C C30 0.4058(5) 0.5828(5) 0.4130(5) 0.105(2) Uani d . 1 1 . .
    H H30A 0.3493 0.5681 0.3846 0.126 Uiso calc R 1 1 . .
    H H30B 0.3986 0.5580 0.4640 0.126 Uiso calc R 1 1 . .
    C C31 0.8920(5) 0.5784(5) 0.5309(4) 0.0841(18) Uani d . 1 1 . .
    H H31A 0.8689 0.5344 0.5685 0.101 Uiso calc R 1 1 . .
    H H31B 0.8490 0.6312 0.5286 0.101 Uiso calc R 1 1 . .
    C C32 0.4120(6) 0.7166(5) 0.4873(4) 0.110(3) Uani d . 1 1 . .
    H H32A 0.4615 0.6887 0.5177 0.132 Uiso calc R 1 1 . .
    H H32B 0.3523 0.6974 0.5088 0.132 Uiso calc R 1 1 . .
    C C33 0.4196(5) 0.8199(5) 0.4922(4) 0.095(2) Uani d . 1 1 . .
    H H33A 0.3733 0.8484 0.4591 0.114 Uiso calc R 1 1 . .
    H H33B 0.4063 0.8397 0.5438 0.114 Uiso calc R 1 1 . .
    C C34 0.9884(5) 0.6118(5) 0.5524(5) 0.103(2) Uani d . 1 1 . .
    H H34A 0.9889 0.6299 0.6055 0.123 Uiso calc R 1 1 . .
    H H34B 1.0332 0.5612 0.5456 0.123 Uiso calc R 1 1 . .
    C C35 1.1288(5) 0.7776(6) 0.4430(6) 0.118(3) Uani d . 1 1 . .
    H H35A 1.1599 0.8135 0.4825 0.142 Uiso calc R 1 1 . .
    H H35B 1.1767 0.7600 0.4064 0.142 Uiso calc R 1 1 . .
    C C36 1.0958(6) 0.6952(6) 0.4760(7) 0.142(4) Uani d . 1 1 . .
    H H36A 1.0979 0.6471 0.4370 0.170 Uiso calc R 1 1 . .
    H H36B 1.1413 0.6772 0.5143 0.170 Uiso calc R 1 1 . .
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C23 . 1.219(7) ?
    O2 C2 . 1.225(6) ?
    O3 C20 . 1.215(6) ?
    O11 C6 . 1.376(6) ?
    O11 C24 . 1.427(6) ?
    O4 C8 . 1.366(6) ?
    O4 C27 . 1.436(7) ?
    O7 C18 . 1.372(7) ?
    O7 C22 . 1.427(8) ?
    O8 C12 . 1.362(7) ?
    O8 C31 . 1.421(8) ?
    O5 C21 . 1.408(7) ?
    O5 C33 . 1.412(7) ?
    O6 C32 . 1.342(8) ?
    O6 C30 . 1.436(8) ?
    O9 C36 . 1.275(9) ?
    O9 C34 . 1.418(8) ?
    O10 C35 . 1.337(9) ?
    O10 C25 . 1.403(8) ?
    N2 C20 . 1.328(6) ?
    N2 C11 . 1.441(6) ?
    N2 H2 . 0.8600 ?
    N1 C2 . 1.316(7) ?
    N1 C26 . 1.452(7) ?
    N1 H1 . 0.8600 ?
    N3 C13 . 1.320(7) ?
    N3 C19 . 1.333(7) ?
    C1 C9 . 1.370(7) ?
    C1 C13 . 1.400(7) ?
    C1 C2 . 1.487(7) ?
    C3 C6 . 1.370(7) ?
    C3 C15 . 1.393(7) ?
    C3 H3 . 0.9300 ?
    C4 C9 . 1.381(7) ?
    C4 C19 . 1.384(7) ?
    C4 C20 . 1.498(7) ?
    C5 C15 . 1.369(7) ?
    C5 C8 . 1.381(7) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.394(7) ?
    C7 C8 . 1.377(7) ?
    C7 H7 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C10 C17 . 1.364(8) ?
    C10 C18 . 1.373(8) ?
    C10 H10 . 0.9300 ?
    C11 C15 . 1.503(7) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 C14 . 1.381(8) ?
    C12 C16 . 1.401(9) ?
    C13 H13 . 0.9300 ?
    C14 C18 . 1.399(8) ?
    C14 H14 . 0.9300 ?
    C16 C17 . 1.370(9) ?
    C16 H16 . 0.9300 ?
    C17 C26 . 1.518(8) ?
    C19 H19 . 0.9300 ?
    C21 C27 . 1.485(9) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 C30 . 1.443(9) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 C28 . 1.465(9) ?
    C23 C29 . 1.483(8) ?
    C24 C25 . 1.464(8) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
    C27 H27A . 0.9700 ?
    C27 H27B . 0.9700 ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C29 H29A . 0.9600 ?
    C29 H29B . 0.9600 ?
    C29 H29C . 0.9600 ?
    C30 H30A . 0.9700 ?
    C30 H30B . 0.9700 ?
    C31 C34 . 1.500(9) ?
    C31 H31A . 0.9700 ?
    C31 H31B . 0.9700 ?
    C32 C33 . 1.477(10) ?
    C32 H32A . 0.9700 ?
    C32 H32B . 0.9700 ?
    C33 H33A . 0.9700 ?
    C33 H33B . 0.9700 ?
    C34 H34A . 0.9700 ?
    C34 H34B . 0.9700 ?
    C35 C36 . 1.390(11) ?
    C35 H35A . 0.9700 ?
    C35 H35B . 0.9700 ?
    C36 H36A . 0.9700 ?
    C36 H36B . 0.9700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C6 O11 C24 . . 117.0(4) ?
    C8 O4 C27 . . 118.0(4) ?
    C18 O7 C22 . . 117.5(5) ?
    C12 O8 C31 . . 119.2(5) ?
    C21 O5 C33 . . 111.8(4) ?
    C32 O6 C30 . . 112.6(6) ?
    C36 O9 C34 . . 122.1(6) ?
    C35 O10 C25 . . 119.5(6) ?
    C20 N2 C11 . . 121.2(4) ?
    C20 N2 H2 . . 119.4 ?
    C11 N2 H2 . . 119.4 ?
    C2 N1 C26 . . 119.6(5) ?
    C2 N1 H1 . . 120.2 ?
    C26 N1 H1 . . 120.2 ?
    C13 N3 C19 . . 115.9(4) ?
    C9 C1 C13 . . 116.6(5) ?
    C9 C1 C2 . . 125.4(4) ?
    C13 C1 C2 . . 118.0(5) ?
    O2 C2 N1 . . 121.9(5) ?
    O2 C2 C1 . . 120.3(5) ?
    N1 C2 C1 . . 117.7(4) ?
    C6 C3 C15 . . 118.9(5) ?
    C6 C3 H3 . . 120.5 ?
    C15 C3 H3 . . 120.5 ?
    C9 C4 C19 . . 117.5(5) ?
    C9 C4 C20 . . 124.1(4) ?
    C19 C4 C20 . . 118.3(5) ?
    C15 C5 C8 . . 120.5(5) ?
    C15 C5 H5 . . 119.8 ?
    C8 C5 H5 . . 119.8 ?
    C3 C6 O11 . . 124.3(5) ?
    C3 C6 C7 . . 121.3(5) ?
    O11 C6 C7 . . 114.3(4) ?
    C8 C7 C6 . . 118.8(5) ?
    C8 C7 H7 . . 120.6 ?
    C6 C7 H7 . . 120.6 ?
    O4 C8 C7 . . 124.6(5) ?
    O4 C8 C5 . . 115.1(5) ?
    C7 C8 C5 . . 120.2(5) ?
    C1 C9 C4 . . 120.3(5) ?
    C1 C9 H9 . . 119.9 ?
    C4 C9 H9 . . 119.9 ?
    C17 C10 C18 . . 119.6(6) ?
    C17 C10 H10 . . 120.2 ?
    C18 C10 H10 . . 120.2 ?
    N2 C11 C15 . . 110.6(4) ?
    N2 C11 H11A . . 109.5 ?
    C15 C11 H11A . . 109.5 ?
    N2 C11 H11B . . 109.5 ?
    C15 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 108.1 ?
    O8 C12 C14 . . 124.9(6) ?
    O8 C12 C16 . . 115.3(6) ?
    C14 C12 C16 . . 119.7(6) ?
    N3 C13 C1 . . 125.3(5) ?
    N3 C13 H13 . . 117.4 ?
    C1 C13 H13 . . 117.4 ?
    C12 C14 C18 . . 118.4(5) ?
    C12 C14 H14 . . 120.8 ?
    C18 C14 H14 . . 120.8 ?
    C5 C15 C3 . . 120.2(5) ?
    C5 C15 C11 . . 120.5(5) ?
    C3 C15 C11 . . 119.2(5) ?
    C17 C16 C12 . . 120.2(6) ?
    C17 C16 H16 . . 119.9 ?
    C12 C16 H16 . . 119.9 ?
    C10 C17 C16 . . 120.7(6) ?
    C10 C17 C26 . . 119.7(6) ?
    C16 C17 C26 . . 119.7(6) ?
    O7 C18 C10 . . 124.1(6) ?
    O7 C18 C14 . . 114.5(5) ?
    C10 C18 C14 . . 121.3(5) ?
    N3 C19 C4 . . 124.4(5) ?
    N3 C19 H19 . . 117.8 ?
    C4 C19 H19 . . 117.8 ?
    O3 C20 N2 . . 122.4(5) ?
    O3 C20 C4 . . 121.0(4) ?
    N2 C20 C4 . . 116.5(4) ?
    O5 C21 C27 . . 109.0(5) ?
    O5 C21 H21A . . 109.9 ?
    C27 C21 H21A . . 109.9 ?
    O5 C21 H21B . . 109.9 ?
    C27 C21 H21B . . 109.9 ?
    H21A C21 H21B . . 108.3 ?
    O7 C22 C30 . . 110.6(6) ?
    O7 C22 H22A . . 109.5 ?
    C30 C22 H22A . . 109.5 ?
    O7 C22 H22B . . 109.5 ?
    C30 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 108.1 ?
    O1 C23 C28 . . 120.7(6) ?
    O1 C23 C29 . . 119.7(6) ?
    C28 C23 C29 . . 119.5(7) ?
    O11 C24 C25 . . 109.7(5) ?
    O11 C24 H24A . . 109.7 ?
    C25 C24 H24A . . 109.7 ?
    O11 C24 H24B . . 109.7 ?
    C25 C24 H24B . . 109.7 ?
    H24A C24 H24B . . 108.2 ?
    O10 C25 C24 . . 107.4(5) ?
    O10 C25 H25A . . 110.2 ?
    C24 C25 H25A . . 110.2 ?
    O10 C25 H25B . . 110.2 ?
    C24 C25 H25B . . 110.2 ?
    H25A C25 H25B . . 108.5 ?
    N1 C26 C17 . . 111.8(5) ?
    N1 C26 H26A . . 109.3 ?
    C17 C26 H26A . . 109.3 ?
    N1 C26 H26B . . 109.3 ?
    C17 C26 H26B . . 109.3 ?
    H26A C26 H26B . . 107.9 ?
    O4 C27 C21 . . 108.2(5) ?
    O4 C27 H27A . . 110.1 ?
    C21 C27 H27A . . 110.1 ?
    O4 C27 H27B . . 110.1 ?
    C21 C27 H27B . . 110.1 ?
    H27A C27 H27B . . 108.4 ?
    C23 C28 H28A . . 109.5 ?
    C23 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C23 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C23 C29 H29A . . 109.5 ?
    C23 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C23 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    O6 C30 C22 . . 110.1(6) ?
    O6 C30 H30A . . 109.6 ?
    C22 C30 H30A . . 109.6 ?
    O6 C30 H30B . . 109.6 ?
    C22 C30 H30B . . 109.6 ?
    H30A C30 H30B . . 108.2 ?
    O8 C31 C34 . . 108.5(6) ?
    O8 C31 H31A . . 110.0 ?
    C34 C31 H31A . . 110.0 ?
    O8 C31 H31B . . 110.0 ?
    C34 C31 H31B . . 110.0 ?
    H31A C31 H31B . . 108.4 ?
    O6 C32 C33 . . 114.0(6) ?
    O6 C32 H32A . . 108.8 ?
    C33 C32 H32A . . 108.8 ?
    O6 C32 H32B . . 108.8 ?
    C33 C32 H32B . . 108.8 ?
    H32A C32 H32B . . 107.7 ?
    O5 C33 C32 . . 111.5(6) ?
    O5 C33 H33A . . 109.3 ?
    C32 C33 H33A . . 109.3 ?
    O5 C33 H33B . . 109.3 ?
    C32 C33 H33B . . 109.3 ?
    H33A C33 H33B . . 108.0 ?
    O9 C34 C31 . . 110.5(6) ?
    O9 C34 H34A . . 109.6 ?
    C31 C34 H34A . . 109.6 ?
    O9 C34 H34B . . 109.6 ?
    C31 C34 H34B . . 109.6 ?
    H34A C34 H34B . . 108.1 ?
    O10 C35 C36 . . 119.9(7) ?
    O10 C35 H35A . . 107.4 ?
    C36 C35 H35A . . 107.4 ?
    O10 C35 H35B . . 107.4 ?
    C36 C35 H35B . . 107.4 ?
    H35A C35 H35B . . 106.9 ?
    O9 C36 C35 . . 122.4(7) ?
    O9 C36 H36A . . 106.7 ?
    C35 C36 H36A . . 106.7 ?
    O9 C36 H36B . . 106.7 ?
    C35 C36 H36B . . 106.7 ?
    H36A C36 H36B . . 106.6 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C26 N1 C2 O2 . . . . 4.6(9) ?
    C26 N1 C2 C1 . . . . -174.1(5) ?
    C9 C1 C2 O2 . . . . 164.7(5) ?
    C13 C1 C2 O2 . . . . -15.0(7) ?
    C9 C1 C2 N1 . . . . -16.6(7) ?
    C13 C1 C2 N1 . . . . 163.6(5) ?
    C15 C3 C6 O11 . . . . 177.6(4) ?
    C15 C3 C6 C7 . . . . -0.3(7) ?
    C24 O11 C6 C3 . . . . -14.7(7) ?
    C24 O11 C6 C7 . . . . 163.3(4) ?
    C3 C6 C7 C8 . . . . 2.6(7) ?
    O11 C6 C7 C8 . . . . -175.4(4) ?
    C27 O4 C8 C7 . . . . -11.6(7) ?
    C27 O4 C8 C5 . . . . 166.1(5) ?
    C6 C7 C8 O4 . . . . 174.7(4) ?
    C6 C7 C8 C5 . . . . -2.9(7) ?
    C15 C5 C8 O4 . . . . -176.9(4) ?
    C15 C5 C8 C7 . . . . 0.9(7) ?
    C13 C1 C9 C4 . . . . 0.3(7) ?
    C2 C1 C9 C4 . . . . -179.4(4) ?
    C19 C4 C9 C1 . . . . 0.1(7) ?
    C20 C4 C9 C1 . . . . 178.5(4) ?
    C20 N2 C11 C15 . . . . 175.5(5) ?
    C31 O8 C12 C14 . . . . -10.5(8) ?
    C31 O8 C12 C16 . . . . 166.9(5) ?
    C19 N3 C13 C1 . . . . -1.3(8) ?
    C9 C1 C13 N3 . . . . 0.3(7) ?
    C2 C1 C13 N3 . . . . -179.9(5) ?
    O8 C12 C14 C18 . . . . 177.1(5) ?
    C16 C12 C14 C18 . . . . -0.2(8) ?
    C8 C5 C15 C3 . . . . 1.4(7) ?
    C8 C5 C15 C11 . . . . 177.2(4) ?
    C6 C3 C15 C5 . . . . -1.8(7) ?
    C6 C3 C15 C11 . . . . -177.5(4) ?
    N2 C11 C15 C5 . . . . -97.7(6) ?
    N2 C11 C15 C3 . . . . 78.0(6) ?
    O8 C12 C16 C17 . . . . -176.7(5) ?
    C14 C12 C16 C17 . . . . 0.8(8) ?
    C18 C10 C17 C16 . . . . 1.0(8) ?
    C18 C10 C17 C26 . . . . -177.6(5) ?
    C12 C16 C17 C10 . . . . -1.2(8) ?
    C12 C16 C17 C26 . . . . 177.4(5) ?
    C22 O7 C18 C10 . . . . -4.1(8) ?
    C22 O7 C18 C14 . . . . 173.9(5) ?
    C17 C10 C18 O7 . . . . 177.4(5) ?
    C17 C10 C18 C14 . . . . -0.4(8) ?
    C12 C14 C18 O7 . . . . -178.0(5) ?
    C12 C14 C18 C10 . . . . 0.0(8) ?
    C13 N3 C19 C4 . . . . 1.7(7) ?
    C9 C4 C19 N3 . . . . -1.2(7) ?
    C20 C4 C19 N3 . . . . -179.7(4) ?
    C11 N2 C20 O3 . . . . -2.1(8) ?
    C11 N2 C20 C4 . . . . -179.0(4) ?
    C9 C4 C20 O3 . . . . -157.1(5) ?
    C19 C4 C20 O3 . . . . 21.3(7) ?
    C9 C4 C20 N2 . . . . 19.9(7) ?
    C19 C4 C20 N2 . . . . -161.7(4) ?
    C33 O5 C21 C27 . . . . -178.5(6) ?
    C18 O7 C22 C30 . . . . -165.1(5) ?
    C6 O11 C24 C25 . . . . -159.8(5) ?
    C35 O10 C25 C24 . . . . 167.0(8) ?
    O11 C24 C25 O10 . . . . 69.1(7) ?
    C2 N1 C26 C17 . . . . -163.6(5) ?
    C10 C17 C26 N1 . . . . 80.1(7) ?
    C16 C17 C26 N1 . . . . -98.6(6) ?
    C8 O4 C27 C21 . . . . -162.2(5) ?
    O5 C21 C27 O4 . . . . 75.9(6) ?
    C32 O6 C30 C22 . . . . -123.8(8) ?
    O7 C22 C30 O6 . . . . 73.0(8) ?
    C12 O8 C31 C34 . . . . -162.0(5) ?
    C30 O6 C32 C33 . . . . -177.1(6) ?
    C21 O5 C33 C32 . . . . -160.8(6) ?
    O6 C32 C33 O5 . . . . -66.5(10) ?
    C36 O9 C34 C31 . . . . -133.9(10) ?
    O8 C31 C34 O9 . . . . 71.5(8) ?
    C25 O10 C35 C36 . . . . 177.2(9) ?
    C34 O9 C36 C35 . . . . -168.2(10) ?
    O10 C35 C36 O9 . . . . -34.3(17) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1 O1 . 0.86 2.36 3.209(7) 170.1 y
    N2 H2 O1 . 0.86 2.53 3.382(7) 172.3 y
    C9 H9 O1 . 0.93 2.43 3.271(7) 151.0 y
    C3 H3 O11 3_754 0.93 2.46 3.356(6) 160.7 y
    C33 H33B N3 3_655 0.97 2.60 3.401(8) 139.6 y
