#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223934
loop_
_publ_author_name
'Jiang, Jiaxun'
'Lu, Yao'
'Yuan, Limin'
'Liu, Wenlong'
_publ_section_title
;Triaquabis{μ-N-[N-(4-methoxy-2-oxidobenzylidene)glycyl]glycinato(3{-})}cadmium(II)dicopper(II)
 dihydrate
;
_journal_coeditor_code           NG2653
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1281
_journal_paper_doi               10.1107/S1600536809039440
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Cu2 (C12 H11 N2 O5)2 (H2 O1)3], 2H2 O'
_chemical_formula_moiety         'C24 H28 Cd Cu2 N4 O13, 2(H2 O)'
_chemical_formula_sum            'C24 H32 Cd Cu2 N4 O15'
_chemical_formula_weight         856.02
_chemical_name_systematic
;
Triaquabis{μ-N-[N-(4-methoxy-2-\
oxidobenzylidene)glycyl]glycinato(3-)}cadmium(II)dicopper(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.175(4)
_cell_angle_beta                 103.168(3)
_cell_angle_gamma                90.148(4)
_cell_formula_units_Z            2
_cell_length_a                   9.813(2)
_cell_length_b                   12.547(3)
_cell_length_c                   12.598(3)
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.41
_cell_volume                     1506.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Burker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0409
_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)+(0.0755P)²+0.7984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4763
_reflns_number_total             5169
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2653.cif
_cod_data_source_block           I
_cod_database_code               2223934
_cod_database_fobs_code          2223934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.54611(4) 0.14993(3) 0.11223(4) 0.03071(14) Uani d . 1 . .
Cu Cu2 -0.10904(4) 0.15156(3) 0.32980(3) 0.02996(14) Uani d . 1 . .
Cd Cd1 0.20503(2) 0.285718(19) 0.19598(2) 0.03119(12) Uani d . 1 . .
C C1 0.5331(4) -0.0578(3) 0.1873(3) 0.0314(7) Uani d . 1 . .
C C2 0.4838(4) -0.1279(3) 0.2518(3) 0.0352(8) Uani d . 1 . .
H H2 0.4140 -0.1058 0.2870 0.042 Uiso calc R 1 . .
C C3 0.5367(4) -0.2297(3) 0.2644(3) 0.0368(8) Uani d . 1 . .
C C4 0.6384(4) -0.2668(3) 0.2106(3) 0.0399(9) Uani d . 1 . .
H H4 0.6698 -0.3365 0.2156 0.048 Uiso calc R 1 . .
C C5 0.6902(4) -0.1979(3) 0.1506(3) 0.0379(8) Uani d . 1 . .
H H5 0.7602 -0.2216 0.1162 0.046 Uiso calc R 1 . .
C C6 0.6440(4) -0.0933(3) 0.1375(3) 0.0318(7) Uani d . 1 . .
C C12 0.5260(5) -0.3950(3) 0.3460(4) 0.0538(11) Uani d . 1 . .
H H12A 0.5008 -0.4342 0.2758 0.081 Uiso calc R 1 . .
H H12B 0.4796 -0.4266 0.3957 0.081 Uiso calc R 1 . .
H H12C 0.6255 -0.3972 0.3736 0.081 Uiso calc R 1 . .
C C7 0.7203(4) -0.0258(3) 0.0834(3) 0.0340(8) Uani d . 1 . .
H H7 0.7910 -0.0567 0.0540 0.041 Uiso calc R 1 . .
C C8 0.7864(4) 0.1400(3) 0.0230(3) 0.0363(8) Uani d . 1 . .
H H8A 0.7799 0.1131 -0.0522 0.044 Uiso calc R 1 . .
H H8B 0.8833 0.1364 0.0624 0.044 Uiso calc R 1 . .
C C9 0.7392(4) 0.2552(3) 0.0264(3) 0.0309(7) Uani d . 1 . .
C C10 0.5513(4) 0.3681(3) 0.0622(3) 0.0351(8) Uani d . 1 . .
H H10A 0.5175 0.3910 -0.0109 0.042 Uiso calc R 1 . .
H H10B 0.6151 0.4227 0.1048 0.042 Uiso calc R 1 . .
C C11 0.4297(4) 0.3510(3) 0.1151(3) 0.0319(8) Uani d . 1 . .
C C13 -0.0359(4) -0.0660(3) 0.3442(3) 0.0305(7) Uani d . 1 . .
C C18 -0.1321(4) -0.0824(3) 0.4113(3) 0.0335(8) Uani d . 1 . .
C C17 -0.1393(4) -0.1828(3) 0.4521(3) 0.0386(8) Uani d . 1 . .
H H17 -0.1992 -0.1922 0.4984 0.046 Uiso calc R 1 . .
C C16 -0.0620(4) -0.2677(3) 0.4267(3) 0.0410(9) Uani d . 1 . .
H H16 -0.0676 -0.3332 0.4559 0.049 Uiso calc R 1 . .
C C15 0.0253(4) -0.2527(3) 0.3556(3) 0.0371(8) Uani d . 1 . .
C C14 0.0404(4) -0.1550(3) 0.3168(3) 0.0344(8) Uani d . 1 . .
H H18 0.1021 -0.1472 0.2717 0.041 Uiso calc R 1 . .
C C24 0.1580(5) -0.3390(3) 0.2383(4) 0.0483(10) Uani d . 1 . .
H H24A 0.0958 -0.3078 0.1789 0.072 Uiso calc R 1 . .
H H24B 0.1793 -0.4104 0.2152 0.072 Uiso calc R 1 . .
H H24C 0.2429 -0.2968 0.2601 0.072 Uiso calc R 1 . .
C C19 -0.2290(4) -0.0041(3) 0.4348(3) 0.0347(8) Uani d . 1 . .
H H19 -0.2887 -0.0233 0.4782 0.042 Uiso calc R 1 . .
C C20 -0.3461(4) 0.1646(3) 0.4241(3) 0.0378(8) Uani d . 1 . .
H H20A -0.3450 0.1684 0.5015 0.045 Uiso calc R 1 . .
H H20B -0.4383 0.1395 0.3838 0.045 Uiso calc R 1 . .
C C21 -0.3162(4) 0.2750(3) 0.3911(3) 0.0321(7) Uani d . 1 . .
C C22 -0.1562(4) 0.3748(3) 0.3139(3) 0.0363(8) Uani d . 1 . .
H H22A -0.1300 0.4271 0.3759 0.044 Uiso calc R 1 . .
H H22B -0.2278 0.4051 0.2586 0.044 Uiso calc R 1 . .
C C23 -0.0309(4) 0.3470(3) 0.2686(3) 0.0281(7) Uani d . 1 . .
N N1 0.6983(3) 0.0738(2) 0.0726(2) 0.0318(6) Uani d . 1 . .
N N2 0.6222(3) 0.2672(2) 0.0577(3) 0.0342(7) Uani d . 1 . .
N N3 -0.2407(3) 0.0901(2) 0.4011(2) 0.0339(7) Uani d . 1 . .
N N4 -0.2090(3) 0.2785(2) 0.3474(3) 0.0342(7) Uani d . 1 . .
O O1 0.4761(3) 0.03723(19) 0.1772(2) 0.0352(6) Uani d . 1 . .
O O2 0.8121(3) 0.3263(2) 0.0003(2) 0.0445(7) Uani d . 1 . .
O O3 0.4089(3) 0.2550(2) 0.1407(2) 0.0348(6) Uani d . 1 . .
O O4 0.3531(3) 0.4239(2) 0.1324(2) 0.0419(6) Uani d . 1 . .
O O5 0.4843(3) -0.2862(2) 0.3354(2) 0.0467(7) Uani d . 1 . .
O O6 -0.0138(3) 0.02539(18) 0.3055(2) 0.0348(6) Uani d . 1 . .
O O7 -0.3929(3) 0.3516(2) 0.4086(2) 0.0435(7) Uani d . 1 . .
O O8 0.0039(3) 0.24752(19) 0.2634(2) 0.0327(5) Uani d . 1 . .
O O9 0.0383(3) 0.41583(19) 0.2384(2) 0.0352(6) Uani d . 1 . .
O O10 0.0928(3) -0.3418(2) 0.3282(2) 0.0483(7) Uani d . 1 . .
O O11 0.3254(3) 0.3184(2) 0.3709(2) 0.0412(6) Uani d . 1 . .
H H11C 0.4125 0.3135 0.3739 0.062 Uiso d R 1 . .
H H11D 0.3080 0.3810 0.3942 0.062 Uiso d R 1 . .
O O12 0.0844(3) 0.2909(2) 0.0208(2) 0.0377(6) Uani d . 1 . .
H H12D 0.0086 0.2548 0.0113 0.057 Uiso d R 1 . .
H H12E 0.0657 0.3553 0.0074 0.057 Uiso d R 1 . .
O O13 0.2045(3) 0.0988(2) 0.1947(3) 0.0557(8) Uani d . 1 . .
H H13A 0.1389 0.0784 0.2229 0.084 Uiso d R 1 . .
H H13C 0.2825 0.0788 0.2318 0.084 Uiso d R 1 . .
O O14 0.2161(3) 0.4906(2) 0.4629(2) 0.0426(6) Uani d . 1 . .
H H14A 0.2556 0.5506 0.4612 0.064 Uiso d R 1 . .
H H14B 0.1309 0.4922 0.4286 0.064 Uiso d R 1 . .
O O15 0.1553(3) 0.4549(2) 0.9108(3) 0.0534(8) Uani d . 1 . .
H H15B 0.2321 0.4841 0.9461 0.080 Uiso d R 1 . .
H H15C 0.0889 0.4979 0.9122 0.080 Uiso d R 1 . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N2 . . 175.76(13) ?
O1 Cu1 N1 . . 96.85(12) ?
N2 Cu1 N1 . . 84.08(13) ?
O1 Cu1 O3 . . 95.95(11) ?
N2 Cu1 O3 . . 83.07(12) ?
N1 Cu1 O3 . . 167.14(12) ?
O6 Cu2 N4 . . 177.36(13) ?
O6 Cu2 N3 . . 97.34(12) ?
N4 Cu2 N3 . . 83.47(13) ?
O6 Cu2 O8 . . 96.54(11) ?
N4 Cu2 O8 . . 82.68(12) ?
N3 Cu2 O8 . . 166.11(12) ?
O11 Cd1 O12 . . 167.94(10) ?
O11 Cd1 O3 . . 90.74(10) ?
O12 Cd1 O3 . . 91.08(9) ?
O11 Cd1 O13 . . 96.65(11) ?
O12 Cd1 O13 . . 95.42(11) ?
O3 Cd1 O13 . . 81.39(10) ?
O11 Cd1 O8 . . 88.27(9) ?
O12 Cd1 O8 . . 94.42(9) ?
O3 Cd1 O8 . . 158.18(9) ?
O13 Cd1 O8 . . 77.08(10) ?
O11 Cd1 O9 . . 86.73(9) ?
O12 Cd1 O9 . . 85.32(9) ?
O3 Cd1 O9 . . 147.44(9) ?
O13 Cd1 O9 . . 131.15(10) ?
O8 Cd1 O9 . . 54.25(8) ?
O11 Cd1 O4 . . 91.13(10) ?
O12 Cd1 O4 . . 80.39(9) ?
O3 Cd1 O4 . . 53.67(9) ?
O13 Cd1 O4 . . 134.52(10) ?
O8 Cd1 O4 . . 148.13(8) ?
O9 Cd1 O4 . . 93.90(8) ?
O1 C1 C2 . . 118.2(3) ?
O1 C1 C6 . . 124.2(3) ?
C2 C1 C6 . . 117.6(3) ?
C3 C2 C1 . . 121.4(4) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
O5 C3 C2 . . 114.5(4) ?
O5 C3 C4 . . 124.5(3) ?
C2 C3 C4 . . 121.0(4) ?
C5 C4 C3 . . 117.9(4) ?
C5 C4 H4 . . 121.1 ?
C3 C4 H4 . . 121.1 ?
C4 C5 C6 . . 123.6(4) ?
C4 C5 H5 . . 118.2 ?
C6 C5 H5 . . 118.2 ?
C5 C6 C1 . . 118.3(3) ?
C5 C6 C7 . . 117.1(3) ?
C1 C6 C7 . . 124.3(3) ?
O5 C12 H12A . . 109.5 ?
O5 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O5 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N1 C7 C6 . . 124.8(3) ?
N1 C7 H7 . . 117.6 ?
C6 C7 H7 . . 117.6 ?
N1 C8 C9 . . 110.0(3) ?
N1 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
N1 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
O2 C9 N2 . . 127.3(4) ?
O2 C9 C8 . . 119.4(3) ?
N2 C9 C8 . . 113.2(3) ?
N2 C10 C11 . . 107.5(3) ?
N2 C10 H10A . . 110.2 ?
C11 C10 H10A . . 110.2 ?
N2 C10 H10B . . 110.2 ?
C11 C10 H10B . . 110.2 ?
H10A C10 H10B . . 108.5 ?
O4 C11 O3 . . 121.0(3) ?
O4 C11 C10 . . 121.9(3) ?
O3 C11 C10 . . 117.1(3) ?
O6 C13 C14 . . 117.7(3) ?
O6 C13 C18 . . 125.0(3) ?
C14 C13 C18 . . 117.3(3) ?
C17 C18 C13 . . 118.9(3) ?
C17 C18 C19 . . 117.1(3) ?
C13 C18 C19 . . 123.9(3) ?
C16 C17 C18 . . 122.9(4) ?
C16 C17 H17 . . 118.6 ?
C18 C17 H17 . . 118.6 ?
C17 C16 C15 . . 117.7(3) ?
C17 C16 H16 . . 121.1 ?
C15 C16 H16 . . 121.1 ?
O10 C15 C14 . . 123.4(4) ?
O10 C15 C16 . . 114.9(3) ?
C14 C15 C16 . . 121.7(4) ?
C15 C14 C13 . . 121.3(4) ?
C15 C14 H18 . . 119.4 ?
C13 C14 H18 . . 119.4 ?
O10 C24 H24A . . 109.5 ?
O10 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O10 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C19 C18 . . 125.7(3) ?
N3 C19 H19 . . 117.2 ?
C18 C19 H19 . . 117.2 ?
N3 C20 C21 . . 109.8(3) ?
N3 C20 H20A . . 109.7 ?
C21 C20 H20A . . 109.7 ?
N3 C20 H20B . . 109.7 ?
C21 C20 H20B . . 109.7 ?
H20A C20 H20B . . 108.2 ?
O7 C21 N4 . . 127.0(4) ?
O7 C21 C20 . . 119.4(3) ?
N4 C21 C20 . . 113.6(3) ?
N4 C22 C23 . . 108.3(3) ?
N4 C22 H22A . . 110.0 ?
C23 C22 H22A . . 110.0 ?
N4 C22 H22B . . 110.0 ?
C23 C22 H22B . . 110.0 ?
H22A C22 H22B . . 108.4 ?
O9 C23 O8 . . 120.6(3) ?
O9 C23 C22 . . 121.7(3) ?
O8 C23 C22 . . 117.7(3) ?
C7 N1 C8 . . 122.0(3) ?
C7 N1 Cu1 . . 124.7(3) ?
C8 N1 Cu1 . . 113.2(2) ?
C9 N2 C10 . . 124.0(3) ?
C9 N2 Cu1 . . 118.8(3) ?
C10 N2 Cu1 . . 117.0(2) ?
C19 N3 C20 . . 122.9(3) ?
C19 N3 Cu2 . . 123.0(3) ?
C20 N3 Cu2 . . 113.8(2) ?
C21 N4 C22 . . 124.0(3) ?
C21 N4 Cu2 . . 119.2(3) ?
C22 N4 Cu2 . . 116.8(2) ?
C1 O1 Cu1 . . 124.3(2) ?
C11 O3 Cu1 . . 115.3(2) ?
C11 O3 Cd1 . . 97.6(2) ?
Cu1 O3 Cd1 . . 146.97(13) ?
C11 O4 Cd1 . . 87.5(2) ?
C3 O5 C12 . . 117.5(3) ?
C13 O6 Cu2 . . 123.8(2) ?
C23 O8 Cu2 . . 114.2(2) ?
C23 O8 Cd1 . . 92.9(2) ?
Cu2 O8 Cd1 . . 151.75(12) ?
C23 O9 Cd1 . . 92.2(2) ?
C15 O10 C24 . . 117.8(3) ?
Cd1 O11 H11C . . 109.4 ?
Cd1 O11 H11D . . 109.4 ?
H11C O11 H11D . . 109.5 ?
Cd1 O12 H12D . . 109.3 ?
Cd1 O12 H12E . . 109.4 ?
H12D O12 H12E . . 109.5 ?
Cd1 O13 H13A . . 109.1 ?
Cd1 O13 H13C . . 109.4 ?
H13A O13 H13C . . 109.5 ?
H14A O14 H14B . . 109.5 ?
H15B O15 H15C . . 109.5 ?
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
Cu1 O1 . 1.887(3) ?
Cu1 N2 . 1.889(3) ?
Cu1 N1 . 1.916(3) ?
Cu1 O3 . 1.960(2) ?
Cu2 O6 . 1.882(2) ?
Cu2 N4 . 1.898(3) ?
Cu2 N3 . 1.922(3) ?
Cu2 O8 . 1.985(2) ?
Cd1 O11 . 2.258(3) ?
Cd1 O12 . 2.260(3) ?
Cd1 O3 . 2.288(2) ?
Cd1 O13 . 2.345(3) ?
Cd1 O8 . 2.380(2) ?
Cd1 O9 . 2.432(3) ?
Cd1 O4 . 2.545(3) ?
C1 O1 . 1.320(4) ?
C1 C2 . 1.396(5) ?
C1 C6 . 1.431(5) ?
C2 C3 . 1.387(5) ?
C2 H2 . 0.9300 ?
C3 O5 . 1.366(5) ?
C3 C4 . 1.391(6) ?
C4 C5 . 1.359(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.399(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.434(5) ?
C12 O5 . 1.433(5) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C7 N1 . 1.281(5) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.464(5) ?
C8 C9 . 1.520(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 O2 . 1.249(5) ?
C9 N2 . 1.302(5) ?
C10 N2 . 1.450(5) ?
C10 C11 . 1.515(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 O4 . 1.224(5) ?
C11 O3 . 1.296(4) ?
C13 O6 . 1.315(4) ?
C13 C14 . 1.411(5) ?
C13 C18 . 1.427(5) ?
C18 C17 . 1.402(5) ?
C18 C19 . 1.431(5) ?
C17 C16 . 1.370(6) ?
C17 H17 . 0.9300 ?
C16 C15 . 1.395(6) ?
C16 H16 . 0.9300 ?
C15 O10 . 1.364(5) ?
C15 C14 . 1.372(5) ?
C14 H18 . 0.9300 ?
C24 O10 . 1.425(5) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C19 N3 . 1.282(5) ?
C19 H19 . 0.9300 ?
C20 N3 . 1.459(5) ?
C20 C21 . 1.522(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 O7 . 1.260(4) ?
C21 N4 . 1.296(5) ?
C22 N4 . 1.440(5) ?
C22 C23 . 1.501(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 O9 . 1.230(4) ?
C23 O8 . 1.296(4) ?
O11 H11C . 0.8502 ?
O11 H11D . 0.8500 ?
O12 H12D . 0.8499 ?
O12 H12E . 0.8500 ?
O13 H13A . 0.8499 ?
O13 H13C . 0.8500 ?
O14 H14A . 0.8500 ?
O14 H14B . 0.8500 ?
O15 H15B . 0.8500 ?
O15 H15C . 0.8499 ?
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
O11 H11D O14 . 0.85 1.91 2.715(4) 158.1
O13 H13A O6 . 0.85 2.14 2.987(4) 175.4
O13 H13C O1 . 0.85 2.21 2.829(4) 129.1
O14 H14B O9 . 0.85 2.48 3.045(4) 124.7
O11 H11C O7 1_655 0.85 1.91 2.722(4) 159.3
O12 H12D O2 1_455 0.85 2.11 2.667(4) 122.8
O12 H12E O15 1_554 0.85 2.13 2.737(4) 128.5
O14 H14A O7 2_566 0.85 2.17 2.791(4) 129.9
O15 H15B O4 1_556 0.85 2.55 3.067(4) 120.6
O15 H15C O9 2_566 0.85 2.36 2.934(4) 125.6
