#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/31/7203164.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_7203164
loop_
_publ_author_name
'Białońska, Agata'
'Ciunik, Zbigniew'
_publ_section_title
;
 When in the presence of the strong hydrogen bonds, the weak hydrogen
 bonds gain an importance
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              66
_journal_paper_doi               10.1039/b515365d
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H27 N2 O4, C11 H10 N O5, 4(H2 O)'
_chemical_formula_sum            'C34 H45 N3 O13'
_chemical_formula_weight         703.73
_chemical_name_systematic
;
brucinium hydrogen N-benzoyl-D-aspartate tetrahydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2334(14)
_cell_length_b                   12.283(2)
_cell_length_c                   33.625(5)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      3.32
_cell_volume                     3400.5(9)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, Poland Sp. z o.o)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, Poland Sp. z o.o)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, Poland Sp. z o.o)'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            22753
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'from known structure (Toda et al., 1985)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                2955
_reflns_number_total             4313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515365d.txt
_cod_data_source_block           1
_cod_original_cell_volume        3400.6(9)
_cod_database_code               7203164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
O1 O 0.7521(5) 1.0261(3) 0.68759(11) 0.0360(9) Uani 1 1 d . . .
O2 O 0.7054(5) 0.4384(3) 0.83099(10) 0.0341(9) Uani 1 1 d . . .
O3 O 0.7492(5) 0.3264(3) 0.76676(10) 0.0338(9) Uani 1 1 d . . .
O4 O 0.7021(5) 0.8399(3) 0.80889(11) 0.0391(10) Uani 1 1 d . . .
N1 N 0.6516(6) 0.7686(3) 0.74751(13) 0.0303(10) Uani 1 1 d . . .
N2 N 0.6566(6) 0.6892(4) 0.61486(13) 0.0349(11) Uani 1 1 d . . .
H2 H 0.6427 0.6326 0.5968 0.042 Uiso 1 1 calc R . .
C1 C 0.6715(6) 0.6082(4) 0.79461(15) 0.0270(11) Uani 1 1 d . . .
H1 H 0.6604 0.6505 0.8181 0.032 Uiso 1 1 calc R . .
C2 C 0.6961(7) 0.4964(4) 0.79630(15) 0.0305(12) Uani 1 1 d . . .
C3 C 0.7152(6) 0.4345(4) 0.76116(16) 0.0304(12) Uani 1 1 d . . .
C4 C 0.7011(6) 0.4845(4) 0.72451(14) 0.0271(11) Uani 1 1 d . . .
H4 H 0.7091 0.4427 0.7008 0.033 Uiso 1 1 calc R . .
C5 C 0.6753(7) 0.5962(4) 0.72242(15) 0.0303(12) Uani 1 1 d . . .
C6 C 0.6639(6) 0.6559(4) 0.75690(15) 0.0282(11) Uani 1 1 d . . .
C7 C 0.6467(6) 0.6669(4) 0.68641(14) 0.0273(11) Uani 1 1 d . . .
C8 C 0.6734(7) 0.7838(4) 0.70381(15) 0.0303(12) Uani 1 1 d . . .
H8 H 0.5887 0.8345 0.6933 0.036 Uiso 1 1 calc R . .
C9 C 0.6973(7) 0.8505(4) 0.77295(17) 0.0334(12) Uani 1 1 d . . .
C10 C 0.7392(7) 0.9574(4) 0.75248(15) 0.0306(12) Uani 1 1 d . . .
H10A H 0.8030 1.0020 0.7714 0.037 Uiso 1 1 calc R . .
H10B H 0.6365 0.9968 0.7473 0.037 Uiso 1 1 calc R . .
C11 C 0.8355(7) 0.9513(4) 0.71272(16) 0.0334(12) Uani 1 1 d . . .
H11 H 0.9487 0.9781 0.7173 0.040 Uiso 1 1 calc R . .
C12 C 0.8286(8) 1.0458(4) 0.65014(17) 0.0407(14) Uani 1 1 d . . .
H12A H 0.9479 1.0407 0.6534 0.049 Uiso 1 1 calc R . .
H12B H 0.8023 1.1204 0.6411 0.049 Uiso 1 1 calc R . .
C13 C 0.7743(7) 0.9656(5) 0.61929(16) 0.0378(14) Uani 1 1 d . . .
H13 H 0.7160 0.9909 0.5967 0.045 Uiso 1 1 calc R . .
C14 C 0.8061(7) 0.8592(5) 0.62277(16) 0.0341(13) Uani 1 1 d . . .
C15 C 0.7394(8) 0.7791(5) 0.59299(15) 0.0355(13) Uani 1 1 d . . .
H15A H 0.6612 0.8160 0.5751 0.043 Uiso 1 1 calc R . .
H15B H 0.8288 0.7493 0.5766 0.043 Uiso 1 1 calc R . .
C16 C 0.4900(7) 0.7189(5) 0.62994(17) 0.0360(13) Uani 1 1 d . . .
H16A H 0.4050 0.6956 0.6109 0.043 Uiso 1 1 calc R . .
H16B H 0.4809 0.7985 0.6342 0.043 Uiso 1 1 calc R . .
C17 C 0.4744(7) 0.6578(5) 0.66913(17) 0.0353(13) Uani 1 1 d . . .
H17A H 0.4435 0.5808 0.6647 0.042 Uiso 1 1 calc R . .
H17B H 0.3934 0.6925 0.6868 0.042 Uiso 1 1 calc R . .
C18 C 0.8424(7) 0.8328(4) 0.69774(16) 0.0322(12) Uani 1 1 d . . .
H18 H 0.9159 0.7932 0.7165 0.039 Uiso 1 1 calc R . .
C19 C 0.9108(7) 0.8133(4) 0.65648(17) 0.0336(13) Uani 1 1 d . . .
H19 H 1.0221 0.8456 0.6548 0.040 Uiso 1 1 calc R . .
C20 C 0.9225(7) 0.6894(5) 0.65106(18) 0.0367(13) Uani 1 1 d . . .
H20A H 0.9794 0.6724 0.6259 0.044 Uiso 1 1 calc R . .
H20B H 0.9851 0.6571 0.6733 0.044 Uiso 1 1 calc R . .
C21 C 0.7552(7) 0.6423(5) 0.65025(16) 0.0342(13) Uani 1 1 d . . .
H21 H 0.7636 0.5616 0.6470 0.041 Uiso 1 1 calc R . .
C22 C 0.6844(8) 0.4976(5) 0.86722(16) 0.0397(14) Uani 1 1 d . . .
H22A H 0.6930 0.4475 0.8898 0.060 Uiso 1 1 calc R . .
H22B H 0.5771 0.5321 0.8674 0.060 Uiso 1 1 calc R . .
H22C H 0.7686 0.5537 0.8693 0.060 Uiso 1 1 calc R . .
C23 C 0.7724(8) 0.2625(4) 0.73128(17) 0.0409(14) Uani 1 1 d . . .
H23A H 0.7965 0.1870 0.7386 0.061 Uiso 1 1 calc R . .
H23B H 0.8631 0.2925 0.7159 0.061 Uiso 1 1 calc R . .
H23C H 0.6732 0.2647 0.7152 0.061 Uiso 1 1 calc R . .
O5 O 0.5633(5) 0.5639(3) 0.55718(13) 0.0445(10) Uani 1 1 d . . .
O6 O 0.8195(5) 0.5168(3) 0.55128(12) 0.0391(10) Uani 1 1 d . . .
O7 O 0.7822(7) 0.6947(4) 0.48711(16) 0.0649(14) Uani 1 1 d . . .
O8 O 0.6096(6) 0.7419(3) 0.44016(14) 0.0510(12) Uani 1 1 d . . .
H87 H 0.6663 0.8055 0.4410 0.061 Uiso 1 1 d R . .
O9 O 0.6243(5) 0.3071(3) 0.44581(13) 0.0412(10) Uani 1 1 d . . .
N3 N 0.7765(6) 0.4332(4) 0.47733(14) 0.0368(11) Uani 1 1 d . . .
H37 H 0.8736 0.4611 0.4812 0.044 Uiso 1 1 calc R . .
C24 C 0.6802(7) 0.5235(4) 0.53877(16) 0.0326(12) Uani 1 1 d . . .
C25 C 0.6362(7) 0.4831(5) 0.49675(17) 0.0341(13) Uani 1 1 d . . .
H25 H 0.5525 0.4247 0.5000 0.041 Uiso 1 1 calc R . .
C26 C 0.5600(8) 0.5723(5) 0.47064(17) 0.0389(14) Uani 1 1 d . . .
H26A H 0.5395 0.5418 0.4438 0.047 Uiso 1 1 calc R . .
H26B H 0.4538 0.5931 0.4822 0.047 Uiso 1 1 calc R . .
C27 C 0.6629(7) 0.6733(5) 0.46637(18) 0.0391(14) Uani 1 1 d . . .
C28 C 0.7605(7) 0.3455(4) 0.45364(16) 0.0330(12) Uani 1 1 d . . .
C29 C 0.9124(7) 0.2970(4) 0.43759(16) 0.0301(12) Uani 1 1 d . . .
C30 C 0.9036(7) 0.2387(4) 0.40225(16) 0.0334(13) Uani 1 1 d . . .
H30 H 0.8011 0.2289 0.3898 0.040 Uiso 1 1 calc R . .
C31 C 1.0414(8) 0.1943(5) 0.38479(19) 0.0415(14) Uani 1 1 d . . .
H31 H 1.0331 0.1546 0.3606 0.050 Uiso 1 1 calc R . .
C32 C 1.1902(8) 0.2083(5) 0.40281(18) 0.0429(15) Uani 1 1 d . . .
H32 H 1.2851 0.1797 0.3906 0.051 Uiso 1 1 calc R . .
C33 C 1.2027(7) 0.2637(5) 0.43858(18) 0.0397(14) Uani 1 1 d . . .
H33 H 1.3050 0.2706 0.4514 0.048 Uiso 1 1 calc R . .
C34 C 1.0631(7) 0.3093(5) 0.45563(18) 0.0366(13) Uani 1 1 d . . .
H34 H 1.0716 0.3491 0.4798 0.044 Uiso 1 1 calc R . .
O1W O 1.0045(6) 0.4241(4) 0.65764(13) 0.0557(13) Uani 1 1 d . . .
H11W H 1.0332 0.4160 0.6331 0.084 Uiso 1 1 d R . .
H12W H 1.0874 0.4083 0.6728 0.084 Uiso 1 1 d R . .
O2W O 1.2458(5) 0.5702(3) 0.54984(14) 0.0526(12) Uani 1 1 d . . .
H21W H 1.3502 0.5595 0.5483 0.079 Uiso 1 1 d R . .
H22W H 1.2031 0.5174 0.5634 0.079 Uiso 1 1 d R . .
O3W O 1.0708(5) 0.4019(3) 0.57586(12) 0.0442(11) Uani 1 1 d . . .
H31W H 0.9826 0.4242 0.5652 0.066 Uiso 1 1 d R . .
H32W H 1.0839 0.3343 0.5699 0.066 Uiso 1 1 d R . .
O4W O 1.0676(6) 0.5728(4) 0.47800(14) 0.0536(12) Uani 1 1 d . . .
H41W H 0.9934 0.6216 0.4834 0.080 Uiso 1 1 d R . .
H42W H 1.1307 0.5660 0.4988 0.080 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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
C11 O1 C12 114.7(4) . . ?
C2 O2 C22 117.1(4) . . ?
C3 O3 C23 116.2(4) . . ?
C9 N1 C6 123.7(4) . . ?
C9 N1 C8 119.3(4) . . ?
C6 N1 C8 109.4(4) . . ?
C15 N2 C16 113.7(4) . . ?
C15 N2 C21 114.5(4) . . ?
C16 N2 C21 107.9(4) . . ?
C15 N2 H2 106.8 . . ?
C16 N2 H2 106.8 . . ?
C21 N2 H2 106.8 . . ?
C2 C1 C6 117.2(5) . . ?
C2 C1 H1 121.4 . . ?
C6 C1 H1 121.4 . . ?
O2 C2 C1 123.9(5) . . ?
O2 C2 C3 115.2(4) . . ?
C1 C2 C3 120.9(5) . . ?
O3 C3 C4 124.8(5) . . ?
O3 C3 C2 115.4(4) . . ?
C4 C3 C2 119.8(5) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 C7 111.1(5) . . ?
C4 C5 C7 129.3(5) . . ?
C5 C6 C1 122.6(5) . . ?
C5 C6 N1 109.6(4) . . ?
C1 C6 N1 127.7(4) . . ?
C5 C7 C17 113.9(5) . . ?
C5 C7 C21 115.5(4) . . ?
C17 C7 C21 102.9(4) . . ?
C5 C7 C8 101.9(4) . . ?
C17 C7 C8 109.8(4) . . ?
C21 C7 C8 113.2(4) . . ?
N1 C8 C18 106.9(4) . . ?
N1 C8 C7 103.7(4) . . ?
C18 C8 C7 116.0(4) . . ?
N1 C8 H8 110.0 . . ?
C18 C8 H8 110.0 . . ?
C7 C8 H8 110.0 . . ?
O4 C9 N1 123.3(5) . . ?
O4 C9 C10 122.3(5) . . ?
N1 C9 C10 114.3(5) . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
C11 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
O1 C11 C18 115.7(4) . . ?
O1 C11 C10 103.4(4) . . ?
C18 C11 C10 110.2(4) . . ?
O1 C11 H11 109.1 . . ?
C18 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
O1 C12 C13 111.6(5) . . ?
O1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 C19 122.3(5) . . ?
C15 C14 C19 117.1(5) . . ?
N2 C15 C14 108.8(4) . . ?
N2 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N2 C16 C17 104.4(4) . . ?
N2 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
N2 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C16 C17 C7 102.3(5) . . ?
C16 C17 H17A 111.3 . . ?
C7 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C7 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C8 113.4(5) . . ?
C19 C18 C11 117.5(4) . . ?
C8 C18 C11 107.2(5) . . ?
C19 C18 H18 106.0 . . ?
C8 C18 H18 106.0 . . ?
C11 C18 H18 106.0 . . ?
C18 C19 C14 114.2(5) . . ?
C18 C19 C20 106.7(4) . . ?
C14 C19 C20 108.2(5) . . ?
C18 C19 H19 109.2 . . ?
C14 C19 H19 109.2 . . ?
C20 C19 H19 109.2 . . ?
C21 C20 C19 109.1(5) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C7 116.4(5) . . ?
C20 C21 N2 110.7(4) . . ?
C7 C21 N2 103.3(4) . . ?
C20 C21 H21 108.7 . . ?
C7 C21 H21 108.7 . . ?
N2 C21 H21 108.7 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 O8 H87 111.2 . . ?
C28 N3 C25 121.5(5) . . ?
C28 N3 H37 119.3 . . ?
C25 N3 H37 119.3 . . ?
O6 C24 O5 125.4(5) . . ?
O6 C24 C25 120.9(5) . . ?
O5 C24 C25 113.7(5) . . ?
N3 C25 C26 111.4(5) . . ?
N3 C25 C24 111.0(5) . . ?
C26 C25 C24 113.0(5) . . ?
N3 C25 H25 107.0 . . ?
C26 C25 H25 107.0 . . ?
C24 C25 H25 107.0 . . ?
C27 C26 C25 114.3(5) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
O7 C27 O8 121.1(6) . . ?
O7 C27 C26 124.6(5) . . ?
O8 C27 C26 114.2(5) . . ?
O9 C28 N3 121.1(5) . . ?
O9 C28 C29 122.0(5) . . ?
N3 C28 C29 116.9(5) . . ?
C30 C29 C34 118.4(5) . . ?
C30 C29 C28 118.2(5) . . ?
C34 C29 C28 123.3(5) . . ?
C31 C30 C29 121.4(6) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.7(6) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
H11W O1W H12W 108.5 . . ?
H21W O2W H22W 108.7 . . ?
H31W O3W H32W 108.5 . . ?
H41W O4W H42W 108.4 . . ?
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
O1 C11 1.426(6) . ?
O1 C12 1.429(7) . ?
O2 C2 1.369(6) . ?
O2 C22 1.429(6) . ?
O3 C3 1.370(6) . ?
O3 C23 1.440(6) . ?
O4 C9 1.216(6) . ?
N1 C9 1.373(7) . ?
N1 C6 1.424(6) . ?
N1 C8 1.492(6) . ?
N2 C15 1.492(7) . ?
N2 C16 1.508(8) . ?
N2 C21 1.551(7) . ?
N2 H2 0.9300 . ?
C1 C2 1.389(7) . ?
C1 C6 1.398(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(7) . ?
C3 C4 1.382(7) . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(7) . ?
C5 C7 1.509(7) . ?
C7 C17 1.538(8) . ?
C7 C21 1.538(7) . ?
C7 C8 1.565(7) . ?
C8 C18 1.529(8) . ?
C8 H8 1.0000 . ?
C9 C10 1.522(7) . ?
C10 C11 1.556(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C18 1.541(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.499(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.337(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.508(8) . ?
C14 C19 1.532(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(8) . ?
C18 H18 1.0000 . ?
C19 C20 1.537(8) . ?
C19 H19 1.0000 . ?
C20 C21 1.494(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O5 C24 1.247(7) . ?
O6 C24 1.224(7) . ?
O7 C27 1.233(7) . ?
O8 C27 1.296(7) . ?
O8 H87 0.9099 . ?
O9 C28 1.244(7) . ?
N3 C28 1.347(7) . ?
N3 C25 1.462(7) . ?
N3 H37 0.8800 . ?
C24 C25 1.541(8) . ?
C25 C26 1.537(8) . ?
C25 H25 1.0000 . ?
C26 C27 1.509(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.487(8) . ?
C29 C30 1.390(8) . ?
C29 C34 1.389(8) . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O1W H11W 0.8653 . ?
O1W H12W 0.8725 . ?
O2W H21W 0.8711 . ?
O2W H22W 0.8669 . ?
O3W H31W 0.8548 . ?
O3W H32W 0.8607 . ?
O4W H41W 0.8745 . ?
O4W H42W 0.8742 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O5 0.93 1.71 2.592(6) 157.8 .
N2 H2 O6 0.93 2.55 3.294(6) 137.7 .
O8 H87 O2W 0.91 1.69 2.588(6) 168.5 4_466
N3 H37 O4W 0.88 2.11 2.948(7) 159.2 .
O1W H11W O3W 0.87 1.96 2.817(6) 173.1 .
O1W H12W O4 0.87 2.02 2.859(6) 160.1 3_746
O2W H21W O5 0.87 1.78 2.627(6) 163.2 1_655
O2W H22W O3W 0.87 1.84 2.667(6) 159.7 .
O3W H31W O6 0.85 1.82 2.637(6) 159.2 .
O3W H32W O9 0.86 1.85 2.705(6) 175.5 4_556
O4W H41W O7 0.87 1.96 2.803(7) 161.1 .
O4W H42W O2W 0.87 1.96 2.826(7) 169.6 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 O2 C2 C1 1.5(8) . . . . ?
C22 O2 C2 C3 -179.1(5) . . . . ?
C6 C1 C2 O2 -179.6(5) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C23 O3 C3 C4 0.4(8) . . . . ?
C23 O3 C3 C2 -178.8(5) . . . . ?
O2 C2 C3 O3 -3.4(7) . . . . ?
C1 C2 C3 O3 175.9(5) . . . . ?
O2 C2 C3 C4 177.3(5) . . . . ?
C1 C2 C3 C4 -3.3(8) . . . . ?
O3 C3 C4 C5 -176.4(5) . . . . ?
C2 C3 C4 C5 2.8(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C5 C7 -176.1(5) . . . . ?
C4 C5 C6 C1 -2.3(9) . . . . ?
C7 C5 C6 C1 174.4(5) . . . . ?
C4 C5 C6 N1 175.1(5) . . . . ?
C7 C5 C6 N1 -8.2(6) . . . . ?
C2 C1 C6 C5 1.8(8) . . . . ?
C2 C1 C6 N1 -175.1(5) . . . . ?
C9 N1 C6 C5 -155.1(5) . . . . ?
C8 N1 C6 C5 -6.1(6) . . . . ?
C9 N1 C6 C1 22.1(9) . . . . ?
C8 N1 C6 C1 171.1(5) . . . . ?
C6 C5 C7 C17 -100.1(6) . . . . ?
C4 C5 C7 C17 76.2(7) . . . . ?
C6 C5 C7 C21 141.2(5) . . . . ?
C4 C5 C7 C21 -42.5(8) . . . . ?
C6 C5 C7 C8 18.0(6) . . . . ?
C4 C5 C7 C8 -165.6(6) . . . . ?
C9 N1 C8 C18 44.4(6) . . . . ?
C6 N1 C8 C18 -106.2(5) . . . . ?
C9 N1 C8 C7 167.5(5) . . . . ?
C6 N1 C8 C7 16.9(6) . . . . ?
C5 C7 C8 N1 -20.2(5) . . . . ?
C17 C7 C8 N1 100.8(5) . . . . ?
C21 C7 C8 N1 -144.9(4) . . . . ?
C5 C7 C8 C18 96.6(5) . . . . ?
C17 C7 C8 C18 -142.3(5) . . . . ?
C21 C7 C8 C18 -28.0(6) . . . . ?
C6 N1 C9 O4 -24.7(9) . . . . ?
C8 N1 C9 O4 -170.8(5) . . . . ?
C6 N1 C9 C10 156.3(5) . . . . ?
C8 N1 C9 C10 10.2(7) . . . . ?
O4 C9 C10 C11 141.3(6) . . . . ?
N1 C9 C10 C11 -39.7(7) . . . . ?
C12 O1 C11 C18 -66.5(6) . . . . ?
C12 O1 C11 C10 172.9(4) . . . . ?
C9 C10 C11 O1 134.8(5) . . . . ?
C9 C10 C11 C18 10.6(7) . . . . ?
C11 O1 C12 C13 88.4(6) . . . . ?
O1 C12 C13 C14 -64.0(8) . . . . ?
C12 C13 C14 C15 175.3(5) . . . . ?
C12 C13 C14 C19 -5.0(9) . . . . ?
C16 N2 C15 C14 78.0(6) . . . . ?
C21 N2 C15 C14 -46.7(6) . . . . ?
C13 C14 C15 N2 -129.0(6) . . . . ?
C19 C14 C15 N2 51.2(6) . . . . ?
C15 N2 C16 C17 -145.5(5) . . . . ?
C21 N2 C16 C17 -17.4(6) . . . . ?
N2 C16 C17 C7 37.8(5) . . . . ?
C5 C7 C17 C16 -169.9(4) . . . . ?
C21 C7 C17 C16 -44.1(5) . . . . ?
C8 C7 C17 C16 76.6(5) . . . . ?
N1 C8 C18 C19 157.4(4) . . . . ?
C7 C8 C18 C19 42.4(6) . . . . ?
N1 C8 C18 C11 -71.2(5) . . . . ?
C7 C8 C18 C11 173.7(4) . . . . ?
O1 C11 C18 C19 54.7(7) . . . . ?
C10 C11 C18 C19 171.6(5) . . . . ?
O1 C11 C18 C8 -74.3(6) . . . . ?
C10 C11 C18 C8 42.5(6) . . . . ?
C8 C18 C19 C14 59.0(6) . . . . ?
C11 C18 C19 C14 -67.0(7) . . . . ?
C8 C18 C19 C20 -60.5(6) . . . . ?
C11 C18 C19 C20 173.4(5) . . . . ?
C13 C14 C19 C18 61.7(7) . . . . ?
C15 C14 C19 C18 -118.6(5) . . . . ?
C13 C14 C19 C20 -179.6(6) . . . . ?
C15 C14 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C21 66.6(6) . . . . ?
C14 C19 C20 C21 -56.7(6) . . . . ?
C19 C20 C21 C7 -56.2(6) . . . . ?
C19 C20 C21 N2 61.3(6) . . . . ?
C5 C7 C21 C20 -81.0(6) . . . . ?
C17 C7 C21 C20 154.4(5) . . . . ?
C8 C7 C21 C20 36.0(7) . . . . ?
C5 C7 C21 N2 157.6(4) . . . . ?
C17 C7 C21 N2 32.9(5) . . . . ?
C8 C7 C21 N2 -85.5(5) . . . . ?
C15 N2 C21 C20 -7.4(6) . . . . ?
C16 N2 C21 C20 -135.1(5) . . . . ?
C15 N2 C21 C7 117.8(5) . . . . ?
C16 N2 C21 C7 -9.8(5) . . . . ?
C28 N3 C25 C26 -90.1(6) . . . . ?
C28 N3 C25 C24 143.0(5) . . . . ?
O6 C24 C25 N3 3.4(7) . . . . ?
O5 C24 C25 N3 -177.9(5) . . . . ?
O6 C24 C25 C26 -122.6(6) . . . . ?
O5 C24 C25 C26 56.0(7) . . . . ?
N3 C25 C26 C27 -69.9(6) . . . . ?
C24 C25 C26 C27 55.9(7) . . . . ?
C25 C26 C27 O7 -13.2(9) . . . . ?
C25 C26 C27 O8 171.0(5) . . . . ?
C25 N3 C28 O9 3.7(9) . . . . ?
C25 N3 C28 C29 -176.0(5) . . . . ?
O9 C28 C29 C30 25.7(8) . . . . ?
N3 C28 C29 C30 -154.6(5) . . . . ?
O9 C28 C29 C34 -156.0(6) . . . . ?
N3 C28 C29 C34 23.8(8) . . . . ?
C34 C29 C30 C31 -0.7(8) . . . . ?
C28 C29 C30 C31 177.8(5) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
C31 C32 C33 C34 -2.5(9) . . . . ?
C30 C29 C34 C33 -0.2(8) . . . . ?
C28 C29 C34 C33 -178.5(5) . . . . ?
C32 C33 C34 C29 1.7(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21197893
