#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221892.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_2221892
loop_
_publ_author_name
'Yan, Juan'
'Liu, Guang-Xiang'
_publ_section_title
;
 Tris(phenyl 2-pyridyl ketone oxime-κ²N,N')cadmium(II)
 dinitrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m641
_journal_paper_doi               10.1107/S1600536809017073
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C12 H10 N2 O)3] (N O3)2'
_chemical_formula_moiety         'C36 H30 Cd N6 O3 2+, 2(N O3 -)'
_chemical_formula_sum            'C36 H30 Cd N8 O9'
_chemical_formula_weight         831.08
_chemical_name_systematic
;Tris(phenyl 2-pyridyl ketone oxime-k²N,N')cadmium(II)
 dinitrate
;
_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                101.263(4)
_cell_angle_beta                 100.166(4)
_cell_angle_gamma                101.807(4)
_cell_formula_units_Z            2
_cell_length_a                   10.618(3)
_cell_length_b                   11.687(4)
_cell_length_c                   15.279(5)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.36
_cell_volume                     1773.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0456
_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)+(0.0100P)²+0.9209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4387
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2779.cif
_cod_data_source_block           I
_cod_database_code               2221892
_cod_database_fobs_code          2221892
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
Cd Cd1 0.39932(3) 0.31776(3) 0.24172(2) 0.04876(12) Uani d . 1 . .
N N1 0.6295(3) 0.3685(3) 0.2886(2) 0.0444(9) Uani d . 1 . .
N N2 0.5000(3) 0.2396(3) 0.1219(2) 0.0427(8) Uani d . 1 . .
N N3 0.4239(3) 0.4973(3) 0.1957(2) 0.0421(8) Uani d . 1 . .
N N4 0.3093(3) 0.4563(3) 0.3321(2) 0.0421(8) Uani d . 1 . .
N N5 0.3952(3) 0.1499(3) 0.3045(2) 0.0426(9) Uani d . 1 . .
N N6 0.1810(3) 0.1985(3) 0.2194(2) 0.0424(8) Uani d . 1 . .
N N7 0.1902(3) 0.3451(4) 0.0246(3) 0.0670(12) Uani d . 1 . .
N N8 0.3849(5) 0.2736(4) 0.5251(3) 0.0751(13) Uani d . 1 . .
O O1 0.4373(3) 0.1901(3) 0.02985(19) 0.0568(8) Uani d . 1 . .
H H1 0.3608 0.1964 0.0215 0.085 Uiso calc R 1 . .
O O2 0.2339(3) 0.4255(3) 0.39257(19) 0.0524(8) Uani d . 1 . .
H H2 0.2688 0.3854 0.4232 0.079 Uiso calc R 1 . .
O O3 0.0693(3) 0.2320(3) 0.1822(2) 0.0615(8) Uani d . 1 . .
H H3 0.0886 0.2782 0.1498 0.092 Uiso calc R 1 . .
O O4 0.1362(3) 0.3998(3) 0.0776(2) 0.0938(12) Uani d . 1 . .
O O5 0.2140(4) 0.3763(4) -0.0428(3) 0.1087(14) Uani d . 1 . .
O O6 0.2210(3) 0.2537(4) 0.0439(3) 0.0946(12) Uani d . 1 . .
O O7 0.4502(5) 0.3435(4) 0.4894(3) 0.1285(17) Uani d . 1 . .
O O8 0.2671(4) 0.2615(4) 0.5008(3) 0.1301(18) Uani d . 1 . .
O O9 0.4367(5) 0.2216(4) 0.5717(3) 0.1331(18) Uani d . 1 . .
C C1 0.6938(4) 0.4314(4) 0.3723(3) 0.0514(11) Uani d . 1 . .
H H1A 0.6469 0.4685 0.4103 0.062 Uiso calc R 1 . .
C C2 0.8274(4) 0.4444(4) 0.4061(3) 0.0586(13) Uani d . 1 . .
H H2A 0.8700 0.4908 0.4646 0.070 Uiso calc R 1 . .
C C3 0.8948(4) 0.3864(4) 0.3503(3) 0.0625(14) Uani d . 1 . .
H H3A 0.9836 0.3902 0.3715 0.075 Uiso calc R 1 . .
C C4 0.8300(4) 0.3226(4) 0.2628(3) 0.0484(11) Uani d . 1 . .
H H4 0.8751 0.2839 0.2242 0.058 Uiso calc R 1 . .
C C5 0.6979(4) 0.3163(3) 0.2325(3) 0.0376(10) Uani d . 1 . .
C C6 0.6255(4) 0.2552(3) 0.1382(3) 0.0374(10) Uani d . 1 . .
C C7 0.7001(4) 0.2251(4) 0.0665(3) 0.0426(10) Uani d . 1 . .
C C8 0.6898(4) 0.1069(4) 0.0231(3) 0.0631(13) Uani d . 1 . .
H H8 0.6357 0.0441 0.0385 0.076 Uiso calc R 1 . .
C C9 0.7599(5) 0.0828(5) -0.0427(4) 0.0842(17) Uani d . 1 . .
H H9 0.7527 0.0034 -0.0720 0.101 Uiso calc R 1 . .
C C10 0.8401(5) 0.1739(6) -0.0658(4) 0.0833(17) Uani d . 1 . .
H H10 0.8877 0.1564 -0.1101 0.100 Uiso calc R 1 . .
C C11 0.8501(4) 0.2905(5) -0.0238(3) 0.0689(14) Uani d . 1 . .
H H11 0.9036 0.3525 -0.0404 0.083 Uiso calc R 1 . .
C C12 0.7816(4) 0.3176(4) 0.0431(3) 0.0532(12) Uani d . 1 . .
H H12 0.7901 0.3974 0.0723 0.064 Uiso calc R 1 . .
C C13 0.5020(4) 0.5307(4) 0.1411(3) 0.0591(13) Uani d . 1 . .
H H13 0.5472 0.4764 0.1168 0.071 Uiso calc R 1 . .
C C14 0.5201(4) 0.6396(4) 0.1186(3) 0.0596(13) Uani d . 1 . .
H H14 0.5765 0.6591 0.0806 0.071 Uiso calc R 1 . .
C C15 0.4529(4) 0.7188(4) 0.1534(3) 0.0515(12) Uani d . 1 . .
H H15 0.4614 0.7931 0.1385 0.062 Uiso calc R 1 . .
C C16 0.3725(4) 0.6877(3) 0.2106(3) 0.0492(11) Uani d . 1 . .
H H16 0.3262 0.7408 0.2349 0.059 Uiso calc R 1 . .
C C17 0.3608(3) 0.5765(3) 0.2320(2) 0.0350(9) Uani d . 1 . .
C C18 0.2810(3) 0.5415(3) 0.2966(2) 0.0352(9) Uani d . 1 . .
C C19 0.1797(4) 0.6062(3) 0.3191(3) 0.0396(10) Uani d . 1 . .
C C20 0.0747(4) 0.6039(4) 0.2504(3) 0.0551(12) Uani d . 1 . .
H H20 0.0691 0.5641 0.1903 0.066 Uiso calc R 1 . .
C C21 -0.0220(5) 0.6609(5) 0.2712(4) 0.0768(16) Uani d . 1 . .
H H21 -0.0921 0.6596 0.2246 0.092 Uiso calc R 1 . .
C C22 -0.0163(6) 0.7188(5) 0.3584(5) 0.086(2) Uani d . 1 . .
H H22 -0.0828 0.7553 0.3720 0.103 Uiso calc R 1 . .
C C23 0.0890(6) 0.7224(4) 0.4261(4) 0.0761(16) Uani d . 1 . .
H H23 0.0940 0.7627 0.4859 0.091 Uiso calc R 1 . .
C C24 0.1879(4) 0.6674(3) 0.4070(3) 0.0553(12) Uani d . 1 . .
H H24 0.2595 0.6719 0.4536 0.066 Uiso calc R 1 . .
C C25 0.5031(4) 0.1182(4) 0.3414(3) 0.0510(12) Uani d . 1 . .
H H25 0.5852 0.1662 0.3424 0.061 Uiso calc R 1 . .
C C26 0.5001(4) 0.0196(4) 0.3777(3) 0.0570(12) Uani d . 1 . .
H H26 0.5775 -0.0001 0.4014 0.068 Uiso calc R 1 . .
C C27 0.3793(4) -0.0487(4) 0.3776(3) 0.0508(11) Uani d . 1 . .
H H27 0.3735 -0.1158 0.4024 0.061 Uiso calc R 1 . .
C C28 0.2668(4) -0.0187(3) 0.3412(3) 0.0498(11) Uani d . 1 . .
H H28 0.1843 -0.0654 0.3405 0.060 Uiso calc R 1 . .
C C29 0.2771(4) 0.0812(3) 0.3057(2) 0.0342(9) Uani d . 1 . .
C C30 0.1588(4) 0.1179(3) 0.2634(3) 0.0370(9) Uani d . 1 . .
C C31 0.0258(4) 0.0574(3) 0.2733(3) 0.0404(10) Uani d . 1 . .
C C32 -0.0003(4) 0.0635(4) 0.3599(3) 0.0518(11) Uani d . 1 . .
H H32 0.0635 0.1083 0.4118 0.062 Uiso calc R 1 . .
C C33 -0.1227(4) 0.0021(4) 0.3680(4) 0.0642(14) Uani d . 1 . .
H H33 -0.1416 0.0074 0.4256 0.077 Uiso calc R 1 . .
C C34 -0.2156(4) -0.0661(4) 0.2919(4) 0.0690(15) Uani d . 1 . .
H H34 -0.2964 -0.1086 0.2982 0.083 Uiso calc R 1 . .
C C35 -0.1901(4) -0.0721(4) 0.2063(4) 0.0726(15) Uani d . 1 . .
H H35 -0.2538 -0.1182 0.1547 0.087 Uiso calc R 1 . .
C C36 -0.0694(4) -0.0095(4) 0.1965(3) 0.0597(13) Uani d . 1 . .
H H36 -0.0527 -0.0125 0.1385 0.072 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
N3 Cd1 N1 . . 86.23(10) ?
N3 Cd1 N5 . . 172.80(12) ?
N1 Cd1 N5 . . 88.33(10) ?
N3 Cd1 N6 . . 117.48(10) ?
N1 Cd1 N6 . . 156.28(10) ?
N5 Cd1 N6 . . 68.00(11) ?
N3 Cd1 N4 . . 69.06(11) ?
N1 Cd1 N4 . . 110.42(11) ?
N5 Cd1 N4 . . 108.62(11) ?
N6 Cd1 N4 . . 80.07(11) ?
N3 Cd1 N2 . . 89.14(10) ?
N1 Cd1 N2 . . 68.22(12) ?
N5 Cd1 N2 . . 93.23(10) ?
N6 Cd1 N2 . . 110.04(11) ?
N4 Cd1 N2 . . 158.13(10) ?
C1 N1 C5 . . 118.6(3) ?
C1 N1 Cd1 . . 122.8(3) ?
C5 N1 Cd1 . . 117.9(3) ?
C6 N2 O1 . . 113.9(3) ?
C6 N2 Cd1 . . 119.3(3) ?
O1 N2 Cd1 . . 126.3(2) ?
C13 N3 C17 . . 117.8(3) ?
C13 N3 Cd1 . . 125.2(3) ?
C17 N3 Cd1 . . 116.9(2) ?
C18 N4 O2 . . 114.0(3) ?
C18 N4 Cd1 . . 115.8(2) ?
O2 N4 Cd1 . . 123.5(2) ?
C25 N5 C29 . . 117.2(3) ?
C25 N5 Cd1 . . 124.3(3) ?
C29 N5 Cd1 . . 118.5(2) ?
C30 N6 O3 . . 114.2(3) ?
C30 N6 Cd1 . . 119.8(3) ?
O3 N6 Cd1 . . 123.4(2) ?
O5 N7 O4 . . 122.9(5) ?
O5 N7 O6 . . 120.6(5) ?
O4 N7 O6 . . 116.5(5) ?
O9 N8 O8 . . 126.6(6) ?
O9 N8 O7 . . 120.3(6) ?
O8 N8 O7 . . 112.9(5) ?
N2 O1 H1 . . 109.5 ?
N4 O2 H2 . . 109.5 ?
N6 O3 H3 . . 109.5 ?
N1 C1 C2 . . 123.3(4) ?
N1 C1 H1A . . 118.4 ?
C2 C1 H1A . . 118.4 ?
C3 C2 C1 . . 117.8(4) ?
C3 C2 H2A . . 121.1 ?
C1 C2 H2A . . 121.1 ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3A . . 120.2 ?
C4 C3 H3A . . 120.2 ?
C3 C4 C5 . . 119.7(4) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
N1 C5 C4 . . 121.0(4) ?
N1 C5 C6 . . 116.9(3) ?
C4 C5 C6 . . 122.0(3) ?
N2 C6 C5 . . 116.2(3) ?
N2 C6 C7 . . 123.9(4) ?
C5 C6 C7 . . 119.6(3) ?
C8 C7 C12 . . 119.5(4) ?
C8 C7 C6 . . 121.3(4) ?
C12 C7 C6 . . 119.2(4) ?
C9 C8 C7 . . 119.6(4) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C10 C9 C8 . . 120.9(5) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C11 C10 C9 . . 119.8(5) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.6(5) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C11 C12 C7 . . 119.5(4) ?
C11 C12 H12 . . 120.2 ?
C7 C12 H12 . . 120.2 ?
N3 C13 C14 . . 124.2(4) ?
N3 C13 H13 . . 117.9 ?
C14 C13 H13 . . 117.9 ?
C15 C14 C13 . . 118.0(4) ?
C15 C14 H14 . . 121.0 ?
C13 C14 H14 . . 121.0 ?
C14 C15 C16 . . 119.2(4) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C15 C16 C17 . . 119.7(4) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
N3 C17 C16 . . 121.0(3) ?
N3 C17 C18 . . 117.3(3) ?
C16 C17 C18 . . 121.6(3) ?
N4 C18 C17 . . 115.1(3) ?
N4 C18 C19 . . 124.6(3) ?
C17 C18 C19 . . 120.2(3) ?
C24 C19 C20 . . 119.3(4) ?
C24 C19 C18 . . 121.3(4) ?
C20 C19 C18 . . 119.4(4) ?
C21 C20 C19 . . 119.8(4) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C22 C21 C20 . . 121.1(5) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C23 . . 118.9(5) ?
C21 C22 H22 . . 120.6 ?
C23 C22 H22 . . 120.6 ?
C22 C23 C24 . . 121.2(5) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C19 C24 C23 . . 119.6(5) ?
C19 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
N5 C25 C26 . . 124.1(4) ?
N5 C25 H25 . . 118.0 ?
C26 C25 H25 . . 118.0 ?
C27 C26 C25 . . 117.6(4) ?
C27 C26 H26 . . 121.2 ?
C25 C26 H26 . . 121.2 ?
C26 C27 C28 . . 120.1(4) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C29 . . 119.3(4) ?
C27 C28 H28 . . 120.4 ?
C29 C28 H28 . . 120.4 ?
N5 C29 C28 . . 121.8(3) ?
N5 C29 C30 . . 116.0(3) ?
C28 C29 C30 . . 122.2(3) ?
N6 C30 C29 . . 115.6(3) ?
N6 C30 C31 . . 125.1(3) ?
C29 C30 C31 . . 119.2(3) ?
C36 C31 C32 . . 120.0(4) ?
C36 C31 C30 . . 119.9(4) ?
C32 C31 C30 . . 120.0(4) ?
C33 C32 C31 . . 119.3(4) ?
C33 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C34 C33 C32 . . 120.5(4) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 120.3(4) ?
C33 C34 H34 . . 119.8 ?
C35 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.1(5) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C31 C36 C35 . . 119.8(4) ?
C31 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
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
Cd1 N3 . 2.320(3) ?
Cd1 N1 . 2.337(3) ?
Cd1 N5 . 2.342(3) ?
Cd1 N6 . 2.376(3) ?
Cd1 N4 . 2.380(3) ?
Cd1 N2 . 2.402(3) ?
N1 C1 . 1.327(5) ?
N1 C5 . 1.353(4) ?
N2 C6 . 1.279(4) ?
N2 O1 . 1.396(4) ?
N3 C13 . 1.332(4) ?
N3 C17 . 1.341(4) ?
N4 C18 . 1.285(4) ?
N4 O2 . 1.378(3) ?
N5 C25 . 1.340(4) ?
N5 C29 . 1.349(4) ?
N6 C30 . 1.269(4) ?
N6 O3 . 1.386(3) ?
N7 O5 . 1.208(5) ?
N7 O4 . 1.227(4) ?
N7 O6 . 1.252(5) ?
N8 O9 . 1.161(5) ?
N8 O8 . 1.210(5) ?
N8 O7 . 1.234(5) ?
O1 H1 . 0.8200 ?
O2 H2 . 0.8200 ?
O3 H3 . 0.8200 ?
C1 C2 . 1.388(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.373(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.375(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.380(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.470(5) ?
C6 C7 . 1.490(5) ?
C7 C8 . 1.384(5) ?
C7 C12 . 1.387(5) ?
C8 C9 . 1.373(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.366(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.362(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.368(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.364(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.374(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.387(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.474(5) ?
C18 C19 . 1.486(5) ?
C19 C24 . 1.372(5) ?
C19 C20 . 1.382(5) ?
C20 C21 . 1.382(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.356(7) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.370(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.382(6) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.371(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.365(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.369(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.373(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.490(5) ?
C30 C31 . 1.491(5) ?
C31 C36 . 1.382(5) ?
C31 C32 . 1.391(5) ?
C32 C33 . 1.389(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.368(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.374(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.387(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
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
C32 H32 O8 . 0.93 2.48 3.355(6) 156.6
C27 H27 O9 2_656 0.93 2.58 3.191(6) 123.4
C14 H14 O5 2_665 0.93 2.49 3.261(6) 140.6
C4 H4 O3 1_655 0.93 2.42 3.285(5) 154.5
C3 H3A O2 1_655 0.93 2.56 3.461(5) 164.4
O3 H3 O6 . 0.82 2.34 2.892(4) 125.6
O3 H3 O4 . 0.82 2.00 2.820(5) 176.2
O2 H2 O8 . 0.82 2.04 2.800(5) 153.6
O2 H2 O7 . 0.82 2.21 2.939(6) 149.1
O1 H1 O6 . 0.82 1.81 2.585(4) 157.7
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
N3 Cd1 N1 C1 . . . . 90.4(3) ?
N5 Cd1 N1 C1 . . . . -84.8(3) ?
N6 Cd1 N1 C1 . . . . -88.5(4) ?
N4 Cd1 N1 C1 . . . . 24.4(3) ?
N2 Cd1 N1 C1 . . . . -179.0(3) ?
N3 Cd1 N1 C5 . . . . -99.7(3) ?
N5 Cd1 N1 C5 . . . . 85.0(3) ?
N6 Cd1 N1 C5 . . . . 81.4(4) ?
N4 Cd1 N1 C5 . . . . -165.7(2) ?
N2 Cd1 N1 C5 . . . . -9.1(2) ?
N3 Cd1 N2 C6 . . . . 89.4(3) ?
N1 Cd1 N2 C6 . . . . 3.1(3) ?
N5 Cd1 N2 C6 . . . . -83.8(3) ?
N6 Cd1 N2 C6 . . . . -151.5(3) ?
N4 Cd1 N2 C6 . . . . 93.9(4) ?
N3 Cd1 N2 O1 . . . . -81.9(3) ?
N1 Cd1 N2 O1 . . . . -168.2(3) ?
N5 Cd1 N2 O1 . . . . 104.9(3) ?
N6 Cd1 N2 O1 . . . . 37.2(3) ?
N4 Cd1 N2 O1 . . . . -77.4(4) ?
N1 Cd1 N3 C13 . . . . 52.5(3) ?
N6 Cd1 N3 C13 . . . . -128.0(3) ?
N4 Cd1 N3 C13 . . . . 166.1(4) ?
N2 Cd1 N3 C13 . . . . -15.7(3) ?
N1 Cd1 N3 C17 . . . . -122.9(3) ?
N6 Cd1 N3 C17 . . . . 56.6(3) ?
N4 Cd1 N3 C17 . . . . -9.3(3) ?
N2 Cd1 N3 C17 . . . . 168.9(3) ?
N3 Cd1 N4 C18 . . . . 20.4(3) ?
N1 Cd1 N4 C18 . . . . 97.8(3) ?
N5 Cd1 N4 C18 . . . . -166.9(3) ?
N6 Cd1 N4 C18 . . . . -104.3(3) ?
N2 Cd1 N4 C18 . . . . 15.6(5) ?
N3 Cd1 N4 O2 . . . . 170.0(3) ?
N1 Cd1 N4 O2 . . . . -112.6(3) ?
N5 Cd1 N4 O2 . . . . -17.3(3) ?
N6 Cd1 N4 O2 . . . . 45.3(3) ?
N2 Cd1 N4 O2 . . . . 165.2(3) ?
N1 Cd1 N5 C25 . . . . -4.0(3) ?
N6 Cd1 N5 C25 . . . . 174.4(3) ?
N4 Cd1 N5 C25 . . . . -115.1(3) ?
N2 Cd1 N5 C25 . . . . 64.0(3) ?
N1 Cd1 N5 C29 . . . . 174.6(3) ?
N6 Cd1 N5 C29 . . . . -7.0(3) ?
N4 Cd1 N5 C29 . . . . 63.5(3) ?
N2 Cd1 N5 C29 . . . . -117.4(3) ?
N3 Cd1 N6 C30 . . . . -161.7(3) ?
N1 Cd1 N6 C30 . . . . 17.1(5) ?
N5 Cd1 N6 C30 . . . . 13.1(3) ?
N4 Cd1 N6 C30 . . . . -101.7(3) ?
N2 Cd1 N6 C30 . . . . 98.4(3) ?
N3 Cd1 N6 O3 . . . . -1.1(3) ?
N1 Cd1 N6 O3 . . . . 177.7(3) ?
N5 Cd1 N6 O3 . . . . 173.7(3) ?
N4 Cd1 N6 O3 . . . . 58.9(3) ?
N2 Cd1 N6 O3 . . . . -101.0(3) ?
C5 N1 C1 C2 . . . . -1.3(6) ?
Cd1 N1 C1 C2 . . . . 168.5(3) ?
N1 C1 C2 C3 . . . . -1.7(6) ?
C1 C2 C3 C4 . . . . 2.7(6) ?
C2 C3 C4 C5 . . . . -0.8(6) ?
C1 N1 C5 C4 . . . . 3.4(5) ?
Cd1 N1 C5 C4 . . . . -167.0(3) ?
C1 N1 C5 C6 . . . . -175.6(3) ?
Cd1 N1 C5 C6 . . . . 14.1(4) ?
C3 C4 C5 N1 . . . . -2.3(6) ?
C3 C4 C5 C6 . . . . 176.5(4) ?
O1 N2 C6 C5 . . . . 175.1(3) ?
Cd1 N2 C6 C5 . . . . 2.7(4) ?
O1 N2 C6 C7 . . . . 0.6(5) ?
Cd1 N2 C6 C7 . . . . -171.7(3) ?
N1 C5 C6 N2 . . . . -11.1(5) ?
C4 C5 C6 N2 . . . . 170.0(4) ?
N1 C5 C6 C7 . . . . 163.6(3) ?
C4 C5 C6 C7 . . . . -15.3(5) ?
N2 C6 C7 C8 . . . . -69.3(5) ?
C5 C6 C7 C8 . . . . 116.4(4) ?
N2 C6 C7 C12 . . . . 110.8(5) ?
C5 C6 C7 C12 . . . . -63.5(5) ?
C12 C7 C8 C9 . . . . -0.3(7) ?
C6 C7 C8 C9 . . . . 179.8(4) ?
C7 C8 C9 C10 . . . . 0.2(8) ?
C8 C9 C10 C11 . . . . -0.6(9) ?
C9 C10 C11 C12 . . . . 1.1(8) ?
C10 C11 C12 C7 . . . . -1.1(7) ?
C8 C7 C12 C11 . . . . 0.7(6) ?
C6 C7 C12 C11 . . . . -179.4(4) ?
C17 N3 C13 C14 . . . . -1.2(7) ?
Cd1 N3 C13 C14 . . . . -176.6(3) ?
N3 C13 C14 C15 . . . . -0.7(7) ?
C13 C14 C15 C16 . . . . 1.3(7) ?
C14 C15 C16 C17 . . . . -0.1(6) ?
C13 N3 C17 C16 . . . . 2.4(6) ?
Cd1 N3 C17 C16 . . . . 178.2(3) ?
C13 N3 C17 C18 . . . . -176.4(4) ?
Cd1 N3 C17 C18 . . . . -0.6(4) ?
C15 C16 C17 N3 . . . . -1.8(6) ?
C15 C16 C17 C18 . . . . 177.0(4) ?
O2 N4 C18 C17 . . . . 179.7(3) ?
Cd1 N4 C18 C17 . . . . -27.8(4) ?
O2 N4 C18 C19 . . . . 1.9(5) ?
Cd1 N4 C18 C19 . . . . 154.4(3) ?
N3 C17 C18 N4 . . . . 19.4(5) ?
C16 C17 C18 N4 . . . . -159.4(4) ?
N3 C17 C18 C19 . . . . -162.7(3) ?
C16 C17 C18 C19 . . . . 18.5(6) ?
N4 C18 C19 C24 . . . . 58.9(6) ?
C17 C18 C19 C24 . . . . -118.8(4) ?
N4 C18 C19 C20 . . . . -120.5(4) ?
C17 C18 C19 C20 . . . . 61.8(5) ?
C24 C19 C20 C21 . . . . -1.3(6) ?
C18 C19 C20 C21 . . . . 178.1(4) ?
C19 C20 C21 C22 . . . . -0.5(7) ?
C20 C21 C22 C23 . . . . 1.5(8) ?
C21 C22 C23 C24 . . . . -0.7(8) ?
C20 C19 C24 C23 . . . . 2.1(6) ?
C18 C19 C24 C23 . . . . -177.3(4) ?
C22 C23 C24 C19 . . . . -1.1(7) ?
C29 N5 C25 C26 . . . . 1.7(6) ?
Cd1 N5 C25 C26 . . . . -179.7(3) ?
N5 C25 C26 C27 . . . . -1.4(7) ?
C25 C26 C27 C28 . . . . 0.8(6) ?
C26 C27 C28 C29 . . . . -0.6(6) ?
C25 N5 C29 C28 . . . . -1.4(5) ?
Cd1 N5 C29 C28 . . . . 179.9(3) ?
C25 N5 C29 C30 . . . . -179.4(3) ?
Cd1 N5 C29 C30 . . . . 1.9(4) ?
C27 C28 C29 N5 . . . . 1.0(6) ?
C27 C28 C29 C30 . . . . 178.8(4) ?
O3 N6 C30 C29 . . . . -179.0(3) ?
Cd1 N6 C30 C29 . . . . -16.7(4) ?
O3 N6 C30 C31 . . . . 2.5(5) ?
Cd1 N6 C30 C31 . . . . 164.8(3) ?
N5 C29 C30 N6 . . . . 9.7(5) ?
C28 C29 C30 N6 . . . . -168.2(4) ?
N5 C29 C30 C31 . . . . -171.7(3) ?
C28 C29 C30 C31 . . . . 10.4(5) ?
N6 C30 C31 C36 . . . . 61.6(5) ?
C29 C30 C31 C36 . . . . -116.9(4) ?
N6 C30 C31 C32 . . . . -121.4(4) ?
C29 C30 C31 C32 . . . . 60.1(5) ?
C36 C31 C32 C33 . . . . -0.1(6) ?
C30 C31 C32 C33 . . . . -177.1(4) ?
C31 C32 C33 C34 . . . . 1.6(7) ?
C32 C33 C34 C35 . . . . -1.7(7) ?
C33 C34 C35 C36 . . . . 0.4(8) ?
C32 C31 C36 C35 . . . . -1.2(6) ?
C30 C31 C36 C35 . . . . 175.8(4) ?
C34 C35 C36 C31 . . . . 1.0(7) ?
