##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
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data_I
_audit_creation_method     SHELXL-2016/4
_journal_date_recd_electronic     2016-10-06
_journal_date_accepted     2016-10-24
_journal_name_full     'IUCrData'
_journal_year     2016
_journal_volume     1
_journal_issue     10
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314616016989
_journal_coeditor_code     BH4016
_publ_contact_author_name     'Jai Young Lee'
_publ_contact_author_address
;
Department of Chemistry
Konyang University
Nonsan 320-711
Republic of Korea
;
_publ_contact_author_email     jylee@konyang.ac.kr
_publ_contact_author_fax     82-41-732-2544
_publ_contact_author_phone     82-41-730-5586
_publ_section_title
;\
5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.0^4,32^.0^6,\
30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),\
23,25,31,35(40),36,38,49,51-pentadecaene monohydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kim, Jong Sik' .
;
The Korean Ginseng Research Institute
Korea Ginseng Co.
Daejeon 34-337
Republic of Korea
;
    'Lee, Jai Young' .
;
Department of Chemistry
Konyang University
Nonsan 320-711
Republic of Korea
;
    'Lee, So Yeon' .
;
Department of Chemistry
Konyang University
Nonsan 320-711
Republic of Korea
;
    'Lee, Tae Yeon' .
;
Department of Chemistry
Konyang University
Nonsan 320-711
Republic of Korea
;
    'Sim, Wonbo' .
;
Department of Chemistry
Konyang University
Nonsan 320-711
Republic of Korea
;
_publ_section_synopsis
;
In the title bis-crown ether hydrate, one crown moiety serves as host for a
guest water molecule, interacting via four hydrogen bonds.
;
_chemical_name_systematic
;\
5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo\
[46.4.0.0^4,32^.0^6,30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),\
9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C40 H42 N2 O11'
_chemical_formula_sum     'C40 H42 N2 O11'
_chemical_formula_iupac     'C40 H42 N2 O11'
_chemical_formula_weight     726.75
_chemical_melting_point     411
_shelx_space_group_comment     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P n a 21'
_space_group_name_Hall     'P 2c -2n'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, z+1/2'
_cell_length_a     14.3387(16)
_cell_length_b     25.331(3)
_cell_length_c     9.8536(12)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3578.9(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     22423
_cell_measurement_theta_min     1.608
_cell_measurement_theta_max     28.321
_cell_measurement_temperature     173(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.349
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1536
_exptl_absorpt_coefficient_mu     0.099
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22423
_diffrn_reflns_av_R_equivalents     0.0614
_diffrn_reflns_theta_min     1.608
_diffrn_reflns_theta_max     28.321
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.971
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -33
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     12
_refine_special_details     ?
_reflns_number_total     7980
_reflns_number_gt     4373
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1199
_refine_ls_R_factor_gt     0.0473
_refine_ls_wR_factor_gt     0.0756
_refine_ls_wR_factor_ref     0.1055
_refine_ls_goodness_of_fit_ref     1.004
_refine_ls_restrained_S_all     1.003
_refine_ls_number_reflns     7980
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.236
_refine_diff_density_min     -0.187
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
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
;
SMART (Bruker, 2000)
;
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2000)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2000)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000)
;
_computing_publication_material
;
SHELXTL (Bruker, 2000)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.67821(17) 0.45499(11) 0.1761(3) 0.0463(8) Uani d 1 . .
    O O2 0.65641(18) 0.53222(11) 0.3859(3) 0.0482(8) Uani d 1 . .
    O O3 0.83422(18) 0.58208(11) 0.3799(3) 0.0433(7) Uani d 1 . .
    O O4 0.94981(17) 0.54900(10) 0.1994(3) 0.0411(7) Uani d 1 . .
    O O5 0.83100(18) 0.44063(12) 0.0478(3) 0.0424(8) Uani d 1 . .
    O O6 1.1920(6) 0.3103(3) 0.2965(13) 0.043(3) Uani d 0.51(2) A 1
    O O6' 1.1472(11) 0.2964(4) 0.2303(12) 0.055(5) Uani d 0.49(2) A 2
    O O7 1.27572(18) 0.40252(12) 0.3371(3) 0.0478(8) Uani d 1 . .
    O O8 1.41372(17) 0.35393(11) 0.2184(3) 0.0458(8) Uani d 1 . .
    O O9 1.3660(2) 0.28879(12) -0.0169(3) 0.0539(8) Uani d 1 . .
    O O10 1.2092(2) 0.23170(13) 0.0849(5) 0.0726(12) Uani d 1 . .
    N N1 1.0973(2) 0.46794(12) 0.2427(3) 0.0326(8) Uani d 1 . .
    N N2 1.0092(2) 0.37868(12) 0.1419(4) 0.0384(9) Uani d 1 . .
    C C1 0.5946(3) 0.46321(19) 0.2534(5) 0.0562(14) Uani d 1 . .
    H H1A 0.557511 0.430266 0.257265 0.067 Uiso calc 1 . .
    H H1B 0.555963 0.491095 0.210969 0.067 Uiso calc 1 . .
    C C2 0.6233(3) 0.47954(19) 0.3932(5) 0.0544(13) Uani d 1 . .
    H H2A 0.569517 0.477379 0.455874 0.065 Uiso calc 1 . .
    H H2B 0.673105 0.455933 0.427271 0.065 Uiso calc 1 . .
    C C3 0.7038(3) 0.55023(18) 0.5037(5) 0.0478(11) Uani d 1 . .
    H H3A 0.746715 0.522578 0.537445 0.057 Uiso calc 1 . .
    H H3B 0.658379 0.558539 0.576322 0.057 Uiso calc 1 . .
    C C4 0.7573(3) 0.59856(17) 0.4659(5) 0.0457(12) Uani d 1 . .
    H H4A 0.716631 0.623637 0.416587 0.055 Uiso calc 1 . .
    H H4B 0.781337 0.616269 0.548381 0.055 Uiso calc 1 . .
    C C5 0.8806(3) 0.62096(16) 0.3113(4) 0.0371(10) Uani d 1 . .
    C C6 0.8710(3) 0.67444(17) 0.3334(5) 0.0481(12) Uani d 1 . .
    H H6 0.829458 0.686966 0.401278 0.058 Uiso calc 1 . .
    C C7 0.9220(3) 0.70976(17) 0.2563(5) 0.0556(13) Uani d 1 . .
    H H7 0.914702 0.746560 0.271549 0.067 Uiso calc 1 . .
    C C8 0.9828(3) 0.69276(17) 0.1584(5) 0.0509(12) Uani d 1 . .
    H H8 1.017221 0.717675 0.106581 0.061 Uiso calc 1 . .
    C C9 0.9942(3) 0.63894(16) 0.1350(5) 0.0433(11) Uani d 1 . .
    H H9 1.036197 0.626874 0.067211 0.052 Uiso calc 1 . .
    C C10 0.9437(3) 0.60330(15) 0.2115(5) 0.0360(10) Uani d 1 . .
    C C11 1.0130(3) 0.52743(14) 0.1006(4) 0.0382(10) Uani d 1 . .
    H H11A 1.071247 0.548407 0.097329 0.046 Uiso calc 1 . .
    H H11B 0.984180 0.527675 0.009302 0.046 Uiso calc 1 . .
    C C12 1.0334(2) 0.47156(14) 0.1448(4) 0.0309(9) Uani d 1 . .
    C C13 0.9898(2) 0.42695(15) 0.0926(4) 0.0323(10) Uani d 1 . .
    C C14 0.9176(3) 0.42821(16) -0.0179(4) 0.0370(10) Uani d 1 . .
    H H14A 0.933293 0.455428 -0.086288 0.044 Uiso calc 1 . .
    H H14B 0.913658 0.393503 -0.063760 0.044 Uiso calc 1 . .
    C C15 0.7517(3) 0.43693(15) -0.0308(4) 0.0368(10) Uani d 1 . .
    C C16 0.7501(3) 0.42631(16) -0.1674(5) 0.0463(11) Uani d 1 . .
    H H16 0.806848 0.421272 -0.215367 0.056 Uiso calc 1 . .
    C C17 0.6655(3) 0.42295(19) -0.2354(5) 0.0587(13) Uani d 1 . .
    H H17 0.664308 0.415440 -0.329848 0.070 Uiso calc 1 . .
    C C18 0.5844(4) 0.43042(19) -0.1665(6) 0.0641(15) Uani d 1 . .
    H H18 0.526776 0.428547 -0.213797 0.077 Uiso calc 1 . .
    C C19 0.5847(3) 0.44073(18) -0.0285(6) 0.0572(13) Uani d 1 . .
    H H19 0.527499 0.445193 0.018900 0.069 Uiso calc 1 . .
    C C20 0.6685(3) 0.44449(17) 0.0399(5) 0.0419(11) Uani d 1 . .
    C C21 1.0900(3) 0.32022(18) 0.2941(7) 0.0648(15) Uani d 1 . .
    H H21A 1.064089 0.316806 0.386817 0.078 Uiso calc 0.51(2) A 1
    H H21B 1.058819 0.293957 0.235105 0.078 Uiso calc 0.51(2) A 1
    H H21C 1.110879 0.322678 0.389643 0.078 Uiso calc 0.49(2) A 2
    H H21D 1.030653 0.300237 0.292784 0.078 Uiso calc 0.49(2) A 2
    C C22 1.0725(3) 0.37501(16) 0.2408(5) 0.0387(11) Uani d 1 . .
    C C23 1.1178(2) 0.41978(16) 0.2908(4) 0.0327(10) Uani d 1 . .
    C C24 1.1909(2) 0.41773(17) 0.3988(4) 0.0365(10) Uani d 1 . .
    H H24A 1.197724 0.452804 0.441999 0.044 Uiso calc 1 . .
    H H24B 1.173119 0.391873 0.469586 0.044 Uiso calc 1 . .
    C C25 1.3440(3) 0.38267(17) 0.4209(4) 0.0386(10) Uani d 1 . .
    C C26 1.3420(3) 0.3873(2) 0.5604(5) 0.0492(12) Uani d 1 . .
    H H26 1.292766 0.405898 0.603560 0.059 Uiso calc 1 . .
    C C27 1.4128(3) 0.3645(2) 0.6375(5) 0.0569(13) Uani d 1 . .
    H H27 1.410396 0.366393 0.733723 0.068 Uiso calc 1 . .
    C C28 1.4854(3) 0.33944(19) 0.5760(5) 0.0543(13) Uani d 1 . .
    H H28 1.533773 0.324387 0.629398 0.065 Uiso calc 1 . .
    C C29 1.4891(3) 0.33585(18) 0.4360(5) 0.0480(12) Uani d 1 . .
    H H29 1.540614 0.319093 0.393279 0.058 Uiso calc 1 . .
    C C30 1.4175(3) 0.35674(16) 0.3578(4) 0.0383(11) Uani d 1 . .
    C C31 1.4781(3) 0.31804(19) 0.1556(5) 0.0557(13) Uani d 1 . .
    H H31A 1.474371 0.282965 0.199606 0.067 Uiso calc 1 . .
    H H31B 1.542694 0.331404 0.165083 0.067 Uiso calc 1 . .
    C C32 1.4526(3) 0.31375(19) 0.0086(5) 0.0556(13) Uani d 1 . .
    H H32A 1.450759 0.349689 -0.030785 0.067 Uiso calc 1 . .
    H H32B 1.502170 0.293837 -0.038945 0.067 Uiso calc 1 . .
    C C33 1.3690(3) 0.23297(18) -0.0042(6) 0.0691(15) Uani d 1 . .
    H H33A 1.395208 0.223015 0.085131 0.083 Uiso calc 1 . .
    H H33B 1.409112 0.217735 -0.076017 0.083 Uiso calc 1 . .
    C C34 1.2714(4) 0.2123(2) -0.0176(7) 0.0822(19) Uani d 1 . .
    H H34A 1.246728 0.222163 -0.107882 0.099 Uiso calc 1 . .
    H H34B 1.273002 0.173227 -0.012777 0.099 Uiso calc 1 . .
    C C35 1.2295(3) 0.21946(18) 0.2174(7) 0.0614(16) Uani d 1 . .
    C C36 1.2665(3) 0.17221(19) 0.2627(7) 0.0750(18) Uani d 1 . .
    H H36 1.280979 0.145382 0.198746 0.090 Uiso calc 1 . .
    C C37 1.2827(4) 0.1632(2) 0.3979(8) 0.0769(19) Uani d 1 . .
    H H37 1.309802 0.130748 0.425715 0.092 Uiso calc 1 . .
    C C38 1.2603(4) 0.2002(2) 0.4927(7) 0.0774(17) Uani d 1 . .
    H H38 1.271628 0.194084 0.586394 0.093 Uiso calc 1 . .
    C C39 1.2207(5) 0.2470(2) 0.4491(8) 0.103(3) Uani d 1 . .
    H H39 1.202760 0.272723 0.514290 0.124 Uiso calc 1 . .
    C C40 1.2068(4) 0.25718(19) 0.3137(8) 0.082(2) Uani d 1 . .
    O O1W 0.85464(19) 0.46186(12) 0.3548(3) 0.0468(8) Uani d 1 . .
    H H1WA 0.871426 0.498942 0.341851 0.11(2) Uiso d 1 . .
    H H1WB 0.817926 0.452542 0.275051 0.12(2) Uiso d 1 . .
_geom_special_details     ?
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 C20 . 1.376(5) ?
    O1 C1 . 1.436(5) ?
    O2 C2 . 1.418(5) ?
    O2 C3 . 1.421(5) ?
    O3 C5 . 1.367(5) ?
    O3 C4 . 1.452(5) ?
    O4 C10 . 1.383(4) ?
    O4 C11 . 1.439(4) ?
    O5 C15 . 1.379(4) ?
    O5 C14 . 1.436(4) ?
    O6 C40 . 1.372(7) ?
    O6 C21 . 1.484(10) ?
    O6' C21 . 1.196(8) ?
    O6' C40 . 1.547(12) ?
    O7 C25 . 1.376(4) ?
    O7 C24 . 1.413(4) ?
    O8 C30 . 1.376(5) ?
    O8 C31 . 1.436(5) ?
    O9 C32 . 1.415(5) ?
    O9 C33 . 1.420(5) ?
    O10 C35 . 1.373(6) ?
    O10 C34 . 1.435(7) ?
    N1 C12 . 1.334(5) ?
    N1 C23 . 1.341(5) ?
    N2 C22 . 1.336(5) ?
    N2 C13 . 1.345(5) ?
    C1 C2 . 1.496(6) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C4 . 1.492(6) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 C6 . 1.379(5) ?
    C5 C10 . 1.409(6) ?
    C6 C7 . 1.383(6) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.370(6) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.392(5) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.381(5) ?
    C9 H9 . 0.9500 ?
    C11 C12 . 1.509(5) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C12 C13 . 1.390(5) ?
    C13 C14 . 1.503(5) ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C15 C16 . 1.373(6) ?
    C15 C20 . 1.394(6) ?
    C16 C17 . 1.388(6) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.359(7) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.385(7) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.381(6) ?
    C19 H19 . 0.9500 ?
    C21 C22 . 1.505(6) ?
    C21 H21A . 0.9900 ?
    C21 H21B . 0.9900 ?
    C21 H21C . 0.9900 ?
    C21 H21D . 0.9900 ?
    C22 C23 . 1.397(5) ?
    C23 C24 . 1.494(5) ?
    C24 H24A . 0.9900 ?
    C24 H24B . 0.9900 ?
    C25 C26 . 1.380(5) ?
    C25 C30 . 1.388(5) ?
    C26 C27 . 1.393(6) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.361(6) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.384(6) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.388(5) ?
    C29 H29 . 0.9500 ?
    C31 C32 . 1.499(7) ?
    C31 H31A . 0.9900 ?
    C31 H31B . 0.9900 ?
    C32 H32A . 0.9900 ?
    C32 H32B . 0.9900 ?
    C33 C34 . 1.500(7) ?
    C33 H33A . 0.9900 ?
    C33 H33B . 0.9900 ?
    C34 H34A . 0.9900 ?
    C34 H34B . 0.9900 ?
    C35 C36 . 1.383(7) ?
    C35 C40 . 1.386(8) ?
    C36 C37 . 1.371(8) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.363(8) ?
    C37 H37 . 0.9500 ?
    C38 C39 . 1.382(8) ?
    C38 H38 . 0.9500 ?
    C39 C40 . 1.373(8) ?
    C39 H39 . 0.9500 ?
    O1W H1WA . 0.9779 ?
    O1W H1WB . 0.9744 ?
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
    C20 O1 C1 . . 117.5(3) ?
    C2 O2 C3 . . 114.9(3) ?
    C5 O3 C4 . . 116.8(3) ?
    C10 O4 C11 . . 118.4(3) ?
    C15 O5 C14 . . 116.4(3) ?
    C40 O6 C21 . . 108.7(6) ?
    C21 O6' C40 . . 115.0(8) ?
    C25 O7 C24 . . 117.0(3) ?
    C30 O8 C31 . . 116.0(3) ?
    C32 O9 C33 . . 113.8(4) ?
    C35 O10 C34 . . 117.4(4) ?
    C12 N1 C23 . . 117.9(3) ?
    C22 N2 C13 . . 117.9(3) ?
    O1 C1 C2 . . 107.3(3) ?
    O1 C1 H1A . . 110.2 ?
    C2 C1 H1A . . 110.2 ?
    O1 C1 H1B . . 110.2 ?
    C2 C1 H1B . . 110.2 ?
    H1A C1 H1B . . 108.5 ?
    O2 C2 C1 . . 107.8(4) ?
    O2 C2 H2A . . 110.1 ?
    C1 C2 H2A . . 110.1 ?
    O2 C2 H2B . . 110.1 ?
    C1 C2 H2B . . 110.1 ?
    H2A C2 H2B . . 108.5 ?
    O2 C3 C4 . . 107.8(4) ?
    O2 C3 H3A . . 110.1 ?
    C4 C3 H3A . . 110.1 ?
    O2 C3 H3B . . 110.1 ?
    C4 C3 H3B . . 110.1 ?
    H3A C3 H3B . . 108.5 ?
    O3 C4 C3 . . 107.5(3) ?
    O3 C4 H4A . . 110.2 ?
    C3 C4 H4A . . 110.2 ?
    O3 C4 H4B . . 110.2 ?
    C3 C4 H4B . . 110.2 ?
    H4A C4 H4B . . 108.5 ?
    O3 C5 C6 . . 125.5(4) ?
    O3 C5 C10 . . 115.4(3) ?
    C6 C5 C10 . . 119.1(4) ?
    C5 C6 C7 . . 119.7(4) ?
    C5 C6 H6 . . 120.1 ?
    C7 C6 H6 . . 120.1 ?
    C8 C7 C6 . . 121.4(4) ?
    C8 C7 H7 . . 119.3 ?
    C6 C7 H7 . . 119.3 ?
    C7 C8 C9 . . 119.9(4) ?
    C7 C8 H8 . . 120.0 ?
    C9 C8 H8 . . 120.0 ?
    C10 C9 C8 . . 119.2(4) ?
    C10 C9 H9 . . 120.4 ?
    C8 C9 H9 . . 120.4 ?
    C9 C10 O4 . . 124.7(4) ?
    C9 C10 C5 . . 120.6(4) ?
    O4 C10 C5 . . 114.6(4) ?
    O4 C11 C12 . . 106.4(3) ?
    O4 C11 H11A . . 110.4 ?
    C12 C11 H11A . . 110.4 ?
    O4 C11 H11B . . 110.4 ?
    C12 C11 H11B . . 110.4 ?
    H11A C11 H11B . . 108.6 ?
    N1 C12 C13 . . 121.4(3) ?
    N1 C12 C11 . . 114.0(3) ?
    C13 C12 C11 . . 124.6(4) ?
    N2 C13 C12 . . 120.8(4) ?
    N2 C13 C14 . . 115.1(3) ?
    C12 C13 C14 . . 124.1(4) ?
    O5 C14 C13 . . 105.9(3) ?
    O5 C14 H14A . . 110.6 ?
    C13 C14 H14A . . 110.6 ?
    O5 C14 H14B . . 110.6 ?
    C13 C14 H14B . . 110.6 ?
    H14A C14 H14B . . 108.7 ?
    C16 C15 O5 . . 125.3(4) ?
    C16 C15 C20 . . 120.1(4) ?
    O5 C15 C20 . . 114.5(4) ?
    C15 C16 C17 . . 120.0(4) ?
    C15 C16 H16 . . 120.0 ?
    C17 C16 H16 . . 120.0 ?
    C18 C17 C16 . . 119.8(5) ?
    C18 C17 H17 . . 120.1 ?
    C16 C17 H17 . . 120.1 ?
    C17 C18 C19 . . 121.0(5) ?
    C17 C18 H18 . . 119.5 ?
    C19 C18 H18 . . 119.5 ?
    C20 C19 C18 . . 119.6(5) ?
    C20 C19 H19 . . 120.2 ?
    C18 C19 H19 . . 120.2 ?
    O1 C20 C19 . . 125.3(4) ?
    O1 C20 C15 . . 115.3(4) ?
    C19 C20 C15 . . 119.4(4) ?
    O6' C21 C22 . . 113.3(6) ?
    O6 C21 C22 . . 109.0(4) ?
    O6 C21 H21A . . 109.9 ?
    C22 C21 H21A . . 109.9 ?
    O6 C21 H21B . . 109.9 ?
    C22 C21 H21B . . 109.9 ?
    H21Aa C21 H21B . . 108.3 ?
    O6' C21 H21C . . 108.9 ?
    C22 C21 H21C . . 108.9 ?
    O6' C21 H21D . . 108.9 ?
    C22 C21 H21D . . 108.9 ?
    H21Cb C21 H21D . . 107.7 ?
    N2 C22 C23 . . 121.1(4) ?
    N2 C22 C21 . . 115.6(4) ?
    C23 C22 C21 . . 123.3(4) ?
    N1 C23 C22 . . 120.8(4) ?
    N1 C23 C24 . . 115.9(4) ?
    C22 C23 C24 . . 123.3(4) ?
    O7 C24 C23 . . 107.9(3) ?
    O7 C24 H24A . . 110.1 ?
    C23 C24 H24A . . 110.1 ?
    O7 C24 H24B . . 110.1 ?
    C23 C24 H24B . . 110.1 ?
    H24A C24 H24B . . 108.4 ?
    O7 C25 C26 . . 123.5(4) ?
    O7 C25 C30 . . 116.4(4) ?
    C26 C25 C30 . . 120.1(4) ?
    C25 C26 C27 . . 119.6(4) ?
    C25 C26 H26 . . 120.2 ?
    C27 C26 H26 . . 120.2 ?
    C28 C27 C26 . . 120.5(4) ?
    C28 C27 H27 . . 119.8 ?
    C26 C27 H27 . . 119.8 ?
    C27 C28 C29 . . 120.2(4) ?
    C27 C28 H28 . . 119.9 ?
    C29 C28 H28 . . 119.9 ?
    C28 C29 C30 . . 120.0(4) ?
    C28 C29 H29 . . 120.0 ?
    C30 C29 H29 . . 120.0 ?
    O8 C30 C25 . . 116.2(3) ?
    O8 C30 C29 . . 124.2(4) ?
    C25 C30 C29 . . 119.6(4) ?
    O8 C31 C32 . . 107.8(3) ?
    O8 C31 H31A . . 110.2 ?
    C32 C31 H31A . . 110.2 ?
    O8 C31 H31B . . 110.2 ?
    C32 C31 H31B . . 110.2 ?
    H31A C31 H31B . . 108.5 ?
    O9 C32 C31 . . 114.7(4) ?
    O9 C32 H32A . . 108.6 ?
    C31 C32 H32A . . 108.6 ?
    O9 C32 H32B . . 108.6 ?
    C31 C32 H32B . . 108.6 ?
    H32A C32 H32B . . 107.6 ?
    O9 C33 C34 . . 108.2(4) ?
    O9 C33 H33A . . 110.1 ?
    C34 C33 H33A . . 110.1 ?
    O9 C33 H33B . . 110.1 ?
    C34 C33 H33B . . 110.1 ?
    H33A C33 H33B . . 108.4 ?
    O10 C34 C33 . . 113.5(5) ?
    O10 C34 H34A . . 108.9 ?
    C33 C34 H34A . . 108.9 ?
    O10 C34 H34B . . 108.9 ?
    C33 C34 H34B . . 108.9 ?
    H34A C34 H34B . . 107.7 ?
    O10 C35 C36 . . 125.7(5) ?
    O10 C35 C40 . . 116.5(5) ?
    C36 C35 C40 . . 117.8(6) ?
    C37 C36 C35 . . 121.5(6) ?
    C37 C36 H36 . . 119.2 ?
    C35 C36 H36 . . 119.2 ?
    C38 C37 C36 . . 120.8(5) ?
    C38 C37 H37 . . 119.6 ?
    C36 C37 H37 . . 119.6 ?
    C37 C38 C39 . . 118.3(7) ?
    C37 C38 H38 . . 120.9 ?
    C39 C38 H38 . . 120.9 ?
    C40 C39 C38 . . 121.5(6) ?
    C40 C39 H39 . . 119.3 ?
    C38 C39 H39 . . 119.3 ?
    O6 C40 C39 . . 109.1(8) ?
    O6 C40 C35 . . 128.9(8) ?
    C39 C40 C35 . . 120.1(5) ?
    C39 C40 O6' . . 135.8(6) ?
    C35 C40 O6' . . 102.1(7) ?
    H1WA O1W H1WB . . 105.1 ?
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
    C20 O1 C1 C2 . . . . -174.0(4) ?
    C3 O2 C2 C1 . . . . -167.9(3) ?
    O1 C1 C2 O2 . . . . 73.3(4) ?
    C2 O2 C3 C4 . . . . 163.5(3) ?
    C5 O3 C4 C3 . . . . 166.9(4) ?
    O2 C3 C4 O3 . . . . -70.8(4) ?
    C4 O3 C5 C6 . . . . 11.3(6) ?
    C4 O3 C5 C10 . . . . -169.5(3) ?
    O3 C5 C6 C7 . . . . -179.8(4) ?
    C10 C5 C6 C7 . . . . 1.0(6) ?
    C5 C6 C7 C8 . . . . -0.5(7) ?
    C6 C7 C8 C9 . . . . 0.0(7) ?
    C7 C8 C9 C10 . . . . -0.1(6) ?
    C8 C9 C10 O4 . . . . -179.0(4) ?
    C8 C9 C10 C5 . . . . 0.6(6) ?
    C11 O4 C10 C9 . . . . 0.0(5) ?
    C11 O4 C10 C5 . . . . -179.6(3) ?
    O3 C5 C10 C9 . . . . 179.6(3) ?
    C6 C5 C10 C9 . . . . -1.1(6) ?
    O3 C5 C10 O4 . . . . -0.8(5) ?
    C6 C5 C10 O4 . . . . 178.5(4) ?
    C10 O4 C11 C12 . . . . 158.5(3) ?
    C23 N1 C12 C13 . . . . -0.7(5) ?
    C23 N1 C12 C11 . . . . 178.2(3) ?
    O4 C11 C12 N1 . . . . -80.4(4) ?
    O4 C11 C12 C13 . . . . 98.4(4) ?
    C22 N2 C13 C12 . . . . -1.0(5) ?
    C22 N2 C13 C14 . . . . -179.6(3) ?
    N1 C12 C13 N2 . . . . 1.6(5) ?
    C11 C12 C13 N2 . . . . -177.1(3) ?
    N1 C12 C13 C14 . . . . -179.8(3) ?
    C11 C12 C13 C14 . . . . 1.5(6) ?
    C15 O5 C14 C13 . . . . -171.5(3) ?
    N2 C13 C14 O5 . . . . 96.5(4) ?
    C12 C13 C14 O5 . . . . -82.1(4) ?
    C14 O5 C15 C16 . . . . -5.1(6) ?
    C14 O5 C15 C20 . . . . 174.3(4) ?
    O5 C15 C16 C17 . . . . 179.2(4) ?
    C20 C15 C16 C17 . . . . -0.2(6) ?
    C15 C16 C17 C18 . . . . 0.3(7) ?
    C16 C17 C18 C19 . . . . -0.8(7) ?
    C17 C18 C19 C20 . . . . 1.3(8) ?
    C1 O1 C20 C19 . . . . -0.6(6) ?
    C1 O1 C20 C15 . . . . 179.9(3) ?
    C18 C19 C20 O1 . . . . 179.4(4) ?
    C18 C19 C20 C15 . . . . -1.1(7) ?
    C16 C15 C20 O1 . . . . -179.9(4) ?
    O5 C15 C20 O1 . . . . 0.7(5) ?
    C16 C15 C20 C19 . . . . 0.6(6) ?
    O5 C15 C20 C19 . . . . -178.9(4) ?
    C40 O6' C21 C22 . . . . 147.5(8) ?
    C40 O6 C21 C22 . . . . -165.9(7) ?
    C13 N2 C22 C23 . . . . -0.6(5) ?
    C13 N2 C22 C21 . . . . 178.8(4) ?
    O6' C21 C22 N2 . . . . 86.3(12) ?
    O6 C21 C22 N2 . . . . 130.4(7) ?
    O6' C21 C22 C23 . . . . -94.4(12) ?
    O6 C21 C22 C23 . . . . -50.3(9) ?
    C12 N1 C23 C22 . . . . -0.9(5) ?
    C12 N1 C23 C24 . . . . 179.0(3) ?
    N2 C22 C23 N1 . . . . 1.5(6) ?
    C21 C22 C23 N1 . . . . -177.8(4) ?
    N2 C22 C23 C24 . . . . -178.4(3) ?
    C21 C22 C23 C24 . . . . 2.3(6) ?
    C25 O7 C24 C23 . . . . -160.6(3) ?
    N1 C23 C24 O7 . . . . -100.1(4) ?
    C22 C23 C24 O7 . . . . 79.8(5) ?
    C24 O7 C25 C26 . . . . -14.3(6) ?
    C24 O7 C25 C30 . . . . 165.5(4) ?
    O7 C25 C26 C27 . . . . 178.0(4) ?
    C30 C25 C26 C27 . . . . -1.8(7) ?
    C25 C26 C27 C28 . . . . 2.5(7) ?
    C26 C27 C28 C29 . . . . -0.8(8) ?
    C27 C28 C29 C30 . . . . -1.5(7) ?
    C31 O8 C30 C25 . . . . -167.3(4) ?
    C31 O8 C30 C29 . . . . 13.0(6) ?
    O7 C25 C30 O8 . . . . 0.1(6) ?
    C26 C25 C30 O8 . . . . 179.9(4) ?
    O7 C25 C30 C29 . . . . 179.7(4) ?
    C26 C25 C30 C29 . . . . -0.4(7) ?
    C28 C29 C30 O8 . . . . -178.3(4) ?
    C28 C29 C30 C25 . . . . 2.1(7) ?
    C30 O8 C31 C32 . . . . 170.5(4) ?
    C33 O9 C32 C31 . . . . -76.9(5) ?
    O8 C31 C32 O9 . . . . -67.4(5) ?
    C32 O9 C33 C34 . . . . 173.5(4) ?
    C35 O10 C34 C33 . . . . -61.8(6) ?
    O9 C33 C34 O10 . . . . -60.9(6) ?
    C34 O10 C35 C36 . . . . -36.9(7) ?
    C34 O10 C35 C40 . . . . 146.2(4) ?
    O10 C35 C36 C37 . . . . -178.6(5) ?
    C40 C35 C36 C37 . . . . -1.7(8) ?
    C35 C36 C37 C38 . . . . 1.8(9) ?
    C36 C37 C38 C39 . . . . 0.2(9) ?
    C37 C38 C39 C40 . . . . -2.2(9) ?
    C21 O6 C40 C39 . . . . -95.5(10) ?
    C21 O6 C40 C35 . . . . 100.7(8) ?
    C38 C39 C40 O6 . . . . -163.2(6) ?
    C38 C39 C40 C35 . . . . 2.2(10) ?
    C38 C39 C40 O6' . . . . 162.8(11) ?
    O10 C35 C40 O6 . . . . -20.8(10) ?
    C36 C35 C40 O6 . . . . 162.0(8) ?
    O10 C35 C40 C39 . . . . 176.9(5) ?
    C36 C35 C40 C39 . . . . -0.3(8) ?
    O10 C35 C40 O6' . . . . 10.6(8) ?
    C36 C35 C40 O6' . . . . -166.6(7) ?
    C21 O6' C40 C39 . . . . -11(2) ?
    C21 O6' C40 C35 . . . . 151.8(12) ?
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
    O1W H1WA O3 . 0.98 2.20 3.069(4) 146.7 yes
    O1W H1WA O4 . 0.98 2.20 3.013(4) 139.7 yes
    O1W H1WB O1 . 0.97 2.23 3.087(4) 146.2 yes
    O1W H1WB O5 . 0.97 2.27 3.090(4) 141.6 yes
    C14 H14A N1 2_764 0.99 2.61 3.540(5) 156.9 yes
    C4 H4A O9 2_765 0.99 2.60 3.361(5) 133.8 yes
