#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317200.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_4317200
loop_
_publ_author_name
'Li Duan'
'Zhen-Hua Wu'
'Jian-Ping Ma'
'Xiang-Wen Wu'
'Yu-Bin Dong'
_publ_section_title
;
 Adsorption and Separation of Organic Six-Membered Ring Analogues on
 Neutral Cd(II)-MOF Generated from Asymmetric Schiff-Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11164
_journal_page_last               11173
_journal_paper_doi               10.1021/ic101756t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H40 Cd N8 O6'
_chemical_formula_weight         841.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.299(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.113(3)
_cell_length_b                   14.450(3)
_cell_length_c                   9.6194(18)
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.149
_cell_measurement_theta_min      2.649
_cell_volume                     1851.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7456
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0409
_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)+(0.0514P)²+0.1871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2652
_reflns_number_total             3264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101756t_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1851.5(6)
_cod_database_code               4317200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N -0.40696(19) 0.39520(18) 0.6899(3) 0.0240(6) Uani 1 1 d . . .
C14 C -0.3144(2) 0.3689(2) 0.7022(4) 0.0239(8) Uani 1 1 d . . .
C11 C -0.4024(3) 0.2903(3) 0.8845(4) 0.0327(9) Uani 1 1 d . . .
C12 C -0.3080(2) 0.2615(2) 0.8916(4) 0.0271(8) Uani 1 1 d . . .
C13 C -0.2611(2) 0.3013(2) 0.8002(4) 0.0203(7) Uani 1 1 d . . .
C15 C -0.1592(2) 0.2757(2) 0.7960(4) 0.0239(8) Uani 1 1 d . . .
N3 N -0.10291(19) 0.22514(18) 0.9107(3) 0.0250(7) Uani 1 1 d . . .
H3B H -0.1257 0.2106 0.9827 0.030 Uiso 1 1 calc R . .
N4 N -0.0084(2) 0.19598(19) 0.9146(3) 0.0253(7) Uani 1 1 d . . .
C16 C 0.0342(3) 0.1408(2) 1.0216(4) 0.0253(8) Uani 1 1 d . . .
C1 C 0.3463(3) 0.1696(2) 0.8469(4) 0.0284(8) Uani 1 1 d . . .
H1 H 0.3945 0.1837 0.8005 0.034 Uiso 1 1 calc R . .
C2 C 0.2598(2) 0.2242(2) 0.8137(4) 0.0290(8) Uani 1 1 d . . .
H2 H 0.2507 0.2752 0.7483 0.035 Uiso 1 1 calc R . .
C3 C 0.1884(2) 0.2033(2) 0.8763(4) 0.0262(8) Uani 1 1 d . . .
H3 H 0.1290 0.2395 0.8534 0.031 Uiso 1 1 calc R . .
C4 C 0.2027(2) 0.1278(2) 0.9754(3) 0.0204(7) Uani 1 1 d . . .
C5 C 0.2950(2) 0.0786(2) 1.0072(3) 0.0194(7) Uani 1 1 d . . .
C6 C 0.3211(2) 0.0034(2) 1.1117(4) 0.0222(7) Uani 1 1 d . . .
C7 C 0.2514(3) -0.0187(2) 1.1809(4) 0.0249(8) Uani 1 1 d . . .
H7 H 0.2660 -0.0670 1.2520 0.030 Uiso 1 1 calc R . .
C8 C 0.1605(3) 0.0288(2) 1.1475(4) 0.0260(8) Uani 1 1 d . . .
H8 H 0.1151 0.0113 1.1969 0.031 Uiso 1 1 calc R . .
C9 C 0.1332(2) 0.0998(2) 1.0463(4) 0.0234(7) Uani 1 1 d . . .
C10 C -0.4496(2) 0.3564(2) 0.7806(4) 0.0304(9) Uani 1 1 d . . .
H10 H -0.5156 0.3751 0.7734 0.037 Uiso 1 1 calc R . .
H11 H -0.4344 0.2656 0.9491 0.037 Uiso 1 1 d R . .
H12 H -0.2750 0.2145 0.9591 0.037 Uiso 1 1 d R . .
H14 H -0.2827 0.3977 0.6405 0.037 Uiso 1 1 d R . .
H16 H -0.0003 0.1256 1.0882 0.037 Uiso 1 1 d R . .
C17 C 0.4011(3) 0.0803(3) 0.5363(5) 0.0544(12) Uani 1 1 d . . .
H17A H 0.3674 0.0571 0.6035 0.082 Uiso 1 1 calc R . .
H17B H 0.4274 0.0280 0.4953 0.082 Uiso 1 1 calc R . .
H17C H 0.3531 0.1150 0.4561 0.082 Uiso 1 1 calc R . .
C18 C 0.9920(11) 0.0835(10) 0.5881(14) 0.087(3) Uani 0.50 1 d PDU . .
H18A H 1.0149 0.0698 0.6916 0.104 Uiso 0.50 1 d PR . .
H18B H 0.9809 0.1491 0.5791 0.104 Uiso 0.50 1 d PR . .
C19 C 0.8972(14) 0.0381(13) 0.523(2) 0.083(3) Uani 0.50 1 d PDU . .
H19A H 0.8407 0.0557 0.5518 0.100 Uiso 0.50 1 d PR . .
C20 C 0.8893(12) -0.0312(10) 0.4194(14) 0.086(3) Uani 0.50 1 d PDU . .
H20A H 0.8282 -0.0655 0.3775 0.103 Uiso 0.50 1 d PR . .
C21 C 1.0758(12) 0.0639(8) 0.5372(14) 0.090(3) Uani 0.50 1 d PDU . .
H21A H 1.1375 0.0716 0.6173 0.108 Uiso 0.50 1 d PR . .
H21B H 1.0751 0.1089 0.4634 0.108 Uiso 0.50 1 d PR . .
C22 C 0.9750(10) -0.0512(10) 0.3737(14) 0.088(3) Uani 0.50 1 d PDU . .
H22A H 0.9659 -0.0191 0.2828 0.106 Uiso 0.50 1 d PR . .
H22B H 0.9751 -0.1162 0.3529 0.106 Uiso 0.50 1 d PR . .
C23 C 1.0740(12) -0.0273(13) 0.471(2) 0.088(3) Uani 0.50 1 d PDU . .
H23A H 1.0942 -0.0721 0.5494 0.105 Uiso 0.50 1 d PR . .
H23B H 1.1215 -0.0292 0.4194 0.105 Uiso 0.50 1 d PR . .
Cd1 Cd 0.5000 0.0000 1.0000 0.02181(14) Uani 1 2 d S . .
N2 N 0.36375(19) 0.09996(17) 0.9393(3) 0.0229(6) Uani 1 1 d . . .
O1 O 0.40598(16) -0.04088(16) 1.1396(2) 0.0243(5) Uani 1 1 d . . .
O2 O -0.13157(17) 0.29945(17) 0.6928(3) 0.0316(6) Uani 1 1 d . . .
O3 O 0.4806(2) 0.1387(2) 0.6135(3) 0.0513(8) Uani 1 1 d . . .
H3A H 0.5222 0.1088 0.6816 0.077 Uiso 1 1 calc 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 0.0016 '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'
Cd Cd -0.8075 1.2024 '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
C14 N1 C10 117.6(3) . . ?
C14 N1 Cd1 121.5(2) . 2_556 ?
C10 N1 Cd1 120.7(2) . 2_556 ?
N1 C14 C13 123.9(3) . . ?
N1 C14 H14 118.1 . . ?
C13 C14 H14 118.0 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 117.0(3) . . ?
C12 C13 C15 125.3(3) . . ?
C14 C13 C15 117.6(3) . . ?
O2 C15 N3 123.7(3) . . ?
O2 C15 C13 121.1(3) . . ?
N3 C15 C13 115.2(3) . . ?
C15 N3 N4 119.4(3) . . ?
C15 N3 H3B 120.3 . . ?
N4 N3 H3B 120.3 . . ?
C16 N4 N3 113.7(3) . . ?
N4 C16 C9 123.4(3) . . ?
N4 C16 H16 118.3 . . ?
C9 C16 H16 118.2 . . ?
N2 C1 C2 122.8(3) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C9 124.9(3) . . ?
C5 C4 C9 118.7(3) . . ?
N2 C5 C4 121.7(3) . . ?
N2 C5 C6 116.3(3) . . ?
C4 C5 C6 122.0(3) . . ?
O1 C6 C7 122.3(3) . . ?
O1 C6 C5 121.2(3) . . ?
C7 C6 C5 116.5(3) . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C4 118.2(3) . . ?
C8 C9 C16 116.4(3) . . ?
C4 C9 C16 125.4(3) . . ?
N1 C10 C11 123.2(3) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C23 94(2) 3_756 3_756 ?
C22 C18 C19 107(3) 3_756 . ?
C23 C18 C19 15.9(15) 3_756 . ?
C22 C18 C21 64(2) 3_756 . ?
C23 C18 C21 106.9(15) 3_756 . ?
C19 C18 C21 120.7(13) . . ?
C22 C18 C20 43.4(19) 3_756 3_756 ?
C23 C18 C20 105.5(15) 3_756 3_756 ?
C19 C18 C20 121.2(11) . 3_756 ?
C21 C18 C20 20.3(7) . 3_756 ?
C22 C18 H18A 50.0 3_756 . ?
C23 C18 H18A 106.9 3_756 . ?
C19 C18 H18A 107.6 . . ?
C21 C18 H18A 106.0 . . ?
C20 C18 H18A 87.5 3_756 . ?
C22 C18 H18B 142.6 3_756 . ?
C23 C18 H18B 122.4 3_756 . ?
C19 C18 H18B 108.2 . . ?
C21 C18 H18B 106.8 . . ?
C20 C18 H18B 121.3 3_756 . ?
H18A C18 H18B 106.7 . . ?
C23 C19 C20 71(4) 3_756 . ?
C23 C19 C18 53(3) 3_756 . ?
C20 C19 C18 118.9(14) . . ?
C23 C19 C21 53(3) 3_756 3_756 ?
C20 C19 C21 24.7(7) . 3_756 ?
C18 C19 C21 105.5(13) . 3_756 ?
C23 C19 C22 37(3) 3_756 3_756 ?
C20 C19 C22 107.9(12) . 3_756 ?
C18 C19 C22 21.6(8) . 3_756 ?
C21 C19 C22 89.0(13) 3_756 3_756 ?
C23 C19 H19A 157.1 3_756 . ?
C20 C19 H19A 121.3 . . ?
C18 C19 H19A 119.8 . . ?
C21 C19 H19A 129.8 3_756 . ?
C22 C19 H19A 127.2 3_756 . ?
C21 C20 C23 87(2) 3_756 3_756 ?
C21 C20 C19 100(2) 3_756 . ?
C23 C20 C19 17.6(14) 3_756 . ?
C21 C20 C22 64(2) 3_756 . ?
C23 C20 C22 102.9(14) 3_756 . ?
C19 C20 C22 119.0(13) . . ?
C21 C20 C18 45.1(17) 3_756 3_756 ?
C23 C20 C18 99.8(15) 3_756 3_756 ?
C19 C20 C18 117.4(11) . 3_756 ?
C22 C20 C18 18.7(7) . 3_756 ?
C21 C20 H20A 104.8 3_756 . ?
C23 C20 H20A 136.9 3_756 . ?
C19 C20 H20A 121.4 . . ?
C22 C20 H20A 119.6 . . ?
C18 C20 H20A 117.9 3_756 . ?
C20 C21 C22 86.9(19) 3_756 3_756 ?
C20 C21 C18 115(2) 3_756 . ?
C22 C21 C18 27.8(8) 3_756 . ?
C20 C21 C23 64.1(19) 3_756 . ?
C22 C21 C23 103.0(14) 3_756 . ?
C18 C21 C23 115.1(13) . . ?
C20 C21 C19 54.9(18) 3_756 3_756 ?
C22 C21 C19 110.1(15) 3_756 3_756 ?
C18 C21 C19 126.5(12) . 3_756 ?
C23 C21 C19 13.3(10) . 3_756 ?
C20 C21 H21A 48.4 3_756 . ?
C22 C21 H21A 92.3 3_756 . ?
C18 C21 H21A 109.4 . . ?
C23 C21 H21A 109.5 . . ?
C19 C21 H21A 97.5 3_756 . ?
C20 C21 H21B 136.1 3_756 . ?
C22 C21 H21B 135.3 3_756 . ?
C18 C21 H21B 107.9 . . ?
C23 C21 H21B 107.3 . . ?
C19 C21 H21B 106.7 3_756 . ?
H21A C21 H21B 107.4 . . ?
C18 C22 C21 89(2) 3_756 3_756 ?
C18 C22 C23 58(2) 3_756 . ?
C21 C22 C23 103.3(14) 3_756 . ?
C18 C22 C20 118(2) 3_756 . ?
C21 C22 C20 29.4(8) 3_756 . ?
C23 C22 C20 118.7(13) . . ?
C18 C22 C19 51(2) 3_756 3_756 ?
C21 C22 C19 109.3(14) 3_756 3_756 ?
C23 C22 C19 10.2(10) . 3_756 ?
C20 C22 C19 127.8(11) . 3_756 ?
C18 C22 H22A 133.6 3_756 . ?
C21 C22 H22A 137.0 3_756 . ?
C23 C22 H22A 106.7 . . ?
C20 C22 H22A 107.8 . . ?
C19 C22 H22A 105.4 3_756 . ?
C18 C22 H22B 52.4 3_756 . ?
C21 C22 H22B 92.2 3_756 . ?
C23 C22 H22B 107.6 . . ?
C20 C22 H22B 108.5 . . ?
C19 C22 H22B 98.7 3_756 . ?
H22A C22 H22B 107.0 . . ?
C19 C23 C18 111(4) 3_756 3_756 ?
C19 C23 C20 92(4) 3_756 3_756 ?
C18 C23 C20 147(3) 3_756 3_756 ?
C19 C23 C22 133(4) 3_756 . ?
C18 C23 C22 27.8(9) 3_756 . ?
C20 C23 C22 135.6(15) 3_756 . ?
C19 C23 C21 114(3) 3_756 . ?
C18 C23 C21 134.7(15) 3_756 . ?
C20 C23 C21 29.1(7) 3_756 . ?
C22 C23 C21 111.9(12) . . ?
C19 C23 H23A 68.4 3_756 . ?
C18 C23 H23A 84.4 3_756 . ?
C20 C23 H23A 82.7 3_756 . ?
C22 C23 H23A 108.8 . . ?
C21 C23 H23A 108.2 . . ?
C19 C23 H23B 40.8 3_756 . ?
C18 C23 H23B 106.9 3_756 . ?
C20 C23 H23B 106.0 3_756 . ?
C22 C23 H23B 110.2 . . ?
C21 C23 H23B 109.7 . . ?
H23A C23 H23B 108.0 . . ?
O1 Cd1 O1 180.0 . 3_657 ?
O1 Cd1 N2 73.21(9) . . ?
O1 Cd1 N2 106.79(9) 3_657 . ?
O1 Cd1 N2 106.79(9) . 3_657 ?
O1 Cd1 N2 73.21(9) 3_657 3_657 ?
N2 Cd1 N2 180.000(1) . 3_657 ?
O1 Cd1 N1 89.64(9) . 4_666 ?
O1 Cd1 N1 90.36(9) 3_657 4_666 ?
N2 Cd1 N1 89.89(9) . 4_666 ?
N2 Cd1 N1 90.11(9) 3_657 4_666 ?
O1 Cd1 N1 90.36(9) . 2_546 ?
O1 Cd1 N1 89.64(9) 3_657 2_546 ?
N2 Cd1 N1 90.11(9) . 2_546 ?
N2 Cd1 N1 89.89(9) 3_657 2_546 ?
N1 Cd1 N1 180.0 4_666 2_546 ?
C1 N2 C5 119.4(3) . . ?
C1 N2 Cd1 127.1(2) . . ?
C5 N2 Cd1 113.5(2) . . ?
C6 O1 Cd1 115.5(2) . . ?
C17 O3 H3A 109.5 . . ?
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
N1 C14 1.328(4) . ?
N1 C10 1.337(4) . ?
N1 Cd1 2.402(3) 2_556 ?
C14 C13 1.392(4) . ?
C14 H14 0.9488 . ?
C11 C12 1.376(5) . ?
C11 C10 1.384(5) . ?
C11 H11 0.9497 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9495 . ?
C13 C15 1.497(4) . ?
C15 O2 1.230(4) . ?
C15 N3 1.343(4) . ?
N3 N4 1.388(4) . ?
N3 H3B 0.8800 . ?
N4 C16 1.284(4) . ?
C16 C9 1.462(5) . ?
C16 H16 0.9504 . ?
C1 N2 1.312(4) . ?
C1 C2 1.398(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 C9 1.426(5) . ?
C5 N2 1.372(4) . ?
C5 C6 1.443(4) . ?
C6 O1 1.305(4) . ?
C6 C7 1.395(5) . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C17 O3 1.404(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.434(8) . ?
C18 C21 1.450(8) . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9600 . ?
C19 C20 1.392(9) . ?
C19 H19A 0.9600 . ?
C20 C22 1.447(8) . ?
C20 H20A 0.9601 . ?
C21 C23 1.459(9) . ?
C21 H21A 0.9599 . ?
C21 H21B 0.9600 . ?
C22 C23 1.444(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9599 . ?
Cd1 O1 2.256(2) . ?
Cd1 O1 2.256(2) 3_657 ?
Cd1 N2 2.320(3) . ?
Cd1 N2 2.320(3) 3_657 ?
Cd1 N1 2.402(3) 4_666 ?
Cd1 N1 2.402(3) 2_546 ?
O3 H3A 0.8400 . ?
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
O3 H3A O1 0.84 1.95 2.772(3) 166.6 3_657
N3 H3B O2 0.88 2.06 2.895(4) 159.2 4_566
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
C10 N1 C14 C13 2.3(5) . . . . ?
Cd1 N1 C14 C13 -173.2(2) 2_556 . . . ?
C10 C11 C12 C13 2.5(5) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C11 C12 C13 C15 -179.4(3) . . . . ?
N1 C14 C13 C12 -1.5(5) . . . . ?
N1 C14 C13 C15 177.0(3) . . . . ?
C12 C13 C15 O2 164.6(3) . . . . ?
C14 C13 C15 O2 -13.8(5) . . . . ?
C12 C13 C15 N3 -14.6(5) . . . . ?
C14 C13 C15 N3 167.0(3) . . . . ?
O2 C15 N3 N4 -0.9(5) . . . . ?
C13 C15 N3 N4 178.3(3) . . . . ?
C15 N3 N4 C16 -173.5(3) . . . . ?
N3 N4 C16 C9 178.8(3) . . . . ?
N2 C1 C2 C3 -1.8(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C3 C4 C9 -179.8(3) . . . . ?
C3 C4 C5 N2 -3.5(4) . . . . ?
C9 C4 C5 N2 177.9(3) . . . . ?
C3 C4 C5 C6 176.9(3) . . . . ?
C9 C4 C5 C6 -1.7(5) . . . . ?
N2 C5 C6 O1 0.4(4) . . . . ?
C4 C5 C6 O1 -180.0(3) . . . . ?
N2 C5 C6 C7 -179.9(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
O1 C6 C7 C8 -179.1(3) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C4 -1.8(5) . . . . ?
C7 C8 C9 C16 178.5(3) . . . . ?
C3 C4 C9 C8 -175.7(3) . . . . ?
C5 C4 C9 C8 2.7(5) . . . . ?
C3 C4 C9 C16 3.8(5) . . . . ?
C5 C4 C9 C16 -177.7(3) . . . . ?
N4 C16 C9 C8 -167.9(3) . . . . ?
N4 C16 C9 C4 12.5(6) . . . . ?
C14 N1 C10 C11 -0.6(5) . . . . ?
Cd1 N1 C10 C11 174.9(3) 2_556 . . . ?
C12 C11 C10 N1 -1.8(6) . . . . ?
C22 C18 C19 C23 -37(8) 3_756 . . 3_756 ?
C21 C18 C19 C23 32(8) . . . 3_756 ?
C20 C18 C19 C23 8(8) 3_756 . . 3_756 ?
C22 C18 C19 C20 -64(3) 3_756 . . . ?
C23 C18 C19 C20 -26(6) 3_756 . . . ?
C21 C18 C19 C20 6(2) . . . . ?
C20 C18 C19 C20 -18(2) 3_756 . . . ?
C22 C18 C19 C21 -41(2) 3_756 . . 3_756 ?
C23 C18 C19 C21 -4(6) 3_756 . . 3_756 ?
C21 C18 C19 C21 28(2) . . . 3_756 ?
C20 C18 C19 C21 4.3(18) 3_756 . . 3_756 ?
C23 C18 C19 C22 37(8) 3_756 . . 3_756 ?
C21 C18 C19 C22 69(2) . . . 3_756 ?
C20 C18 C19 C22 45.4(18) 3_756 . . 3_756 ?
C23 C19 C20 C21 40(7) 3_756 . . 3_756 ?
C18 C19 C20 C21 62(3) . . . 3_756 ?
C22 C19 C20 C21 42(3) 3_756 . . 3_756 ?
C18 C19 C20 C23 22(5) . . . 3_756 ?
C21 C19 C20 C23 -40(7) 3_756 . . 3_756 ?
C22 C19 C20 C23 2(6) 3_756 . . 3_756 ?
C23 C19 C20 C22 -26(7) 3_756 . . . ?
C18 C19 C20 C22 -4(2) . . . . ?
C21 C19 C20 C22 -66(2) 3_756 . . . ?
C22 C19 C20 C22 -24(2) 3_756 . . . ?
C23 C19 C20 C18 -4(7) 3_756 . . 3_756 ?
C18 C19 C20 C18 18(2) . . . 3_756 ?
C21 C19 C20 C18 -44.5(18) 3_756 . . 3_756 ?
C22 C19 C20 C18 -2.7(19) 3_756 . . 3_756 ?
C22 C18 C21 C20 -3(3) 3_756 . . 3_756 ?
C23 C18 C21 C20 -89(3) 3_756 . . 3_756 ?
C19 C18 C21 C20 -98(3) . . . 3_756 ?
C23 C18 C21 C22 -86(3) 3_756 . . 3_756 ?
C19 C18 C21 C22 -95(3) . . . 3_756 ?
C20 C18 C21 C22 3(3) 3_756 . . 3_756 ?
C22 C18 C21 C23 69(3) 3_756 . . . ?
C23 C18 C21 C23 -17(3) 3_756 . . . ?
C19 C18 C21 C23 -26.1(15) . . . . ?
C20 C18 C21 C23 72(2) 3_756 . . . ?
C22 C18 C21 C19 61(2) 3_756 . . 3_756 ?
C23 C18 C21 C19 -25.6(16) 3_756 . . 3_756 ?
C19 C18 C21 C19 -34(2) . . . 3_756 ?
C20 C18 C21 C19 63(2) 3_756 . . 3_756 ?
C21 C20 C22 C18 3(3) 3_756 . . 3_756 ?
C23 C20 C22 C18 82(3) 3_756 . . 3_756 ?
C19 C20 C22 C18 90(3) . . . 3_756 ?
C23 C20 C22 C21 80(2) 3_756 . . 3_756 ?
C19 C20 C22 C21 88(2) . . . 3_756 ?
C18 C20 C22 C21 -3(3) 3_756 . . 3_756 ?
C21 C20 C22 C23 -64(3) 3_756 . . . ?
C23 C20 C22 C23 16(3) 3_756 . . . ?
C19 C20 C22 C23 23.6(19) . . . . ?
C18 C20 C22 C23 -67(3) 3_756 . . . ?
C21 C20 C22 C19 -58(2) 3_756 . . 3_756 ?
C23 C20 C22 C19 21.5(18) 3_756 . . 3_756 ?
C19 C20 C22 C19 29(3) . . . 3_756 ?
C18 C20 C22 C19 -61(2) 3_756 . . 3_756 ?
C18 C22 C23 C19 47(9) 3_756 . . 3_756 ?
C21 C22 C23 C19 127(10) 3_756 . . 3_756 ?
C20 C22 C23 C19 154(9) . . . 3_756 ?
C21 C22 C23 C18 80(2) 3_756 . . 3_756 ?
C20 C22 C23 C18 107(3) . . . 3_756 ?
C19 C22 C23 C18 -47(9) 3_756 . . 3_756 ?
C18 C22 C23 C20 -129(4) 3_756 . . 3_756 ?
C21 C22 C23 C20 -49(3) 3_756 . . 3_756 ?
C20 C22 C23 C20 -22(4) . . . 3_756 ?
C19 C22 C23 C20 -176(12) 3_756 . . 3_756 ?
C18 C22 C23 C21 -150(3) 3_756 . . . ?
C21 C22 C23 C21 -70(2) 3_756 . . . ?
C20 C22 C23 C21 -43(2) . . . . ?
C19 C22 C23 C21 163(11) 3_756 . . . ?
C20 C21 C23 C19 -44(7) 3_756 . . 3_756 ?
C22 C21 C23 C19 -124(8) 3_756 . . 3_756 ?
C18 C21 C23 C19 -150(7) . . . 3_756 ?
C20 C21 C23 C18 130(4) 3_756 . . 3_756 ?
C22 C21 C23 C18 50(3) 3_756 . . 3_756 ?
C18 C21 C23 C18 24(4) . . . 3_756 ?
C19 C21 C23 C18 174(10) 3_756 . . 3_756 ?
C22 C21 C23 C20 -80(2) 3_756 . . 3_756 ?
C18 C21 C23 C20 -106(3) . . . 3_756 ?
C19 C21 C23 C20 44(7) 3_756 . . 3_756 ?
C20 C21 C23 C22 150(3) 3_756 . . . ?
C22 C21 C23 C22 69.7(19) 3_756 . . . ?
C18 C21 C23 C22 43(2) . . . . ?
C19 C21 C23 C22 -166(9) 3_756 . . . ?
C2 C1 N2 C5 0.1(5) . . . . ?
C2 C1 N2 Cd1 177.7(3) . . . . ?
C4 C5 N2 C1 2.7(5) . . . . ?
C6 C5 N2 C1 -177.7(3) . . . . ?
C4 C5 N2 Cd1 -175.3(2) . . . . ?
C6 C5 N2 Cd1 4.4(3) . . . . ?
O1 Cd1 N2 C1 177.2(3) . . . . ?
O1 Cd1 N2 C1 -2.8(3) 3_657 . . . ?
N2 Cd1 N2 C1 -106(100) 3_657 . . . ?
N1 Cd1 N2 C1 87.5(3) 4_666 . . . ?
N1 Cd1 N2 C1 -92.5(3) 2_546 . . . ?
O1 Cd1 N2 C5 -5.07(19) . . . . ?
O1 Cd1 N2 C5 174.93(19) 3_657 . . . ?
N2 Cd1 N2 C5 72(100) 3_657 . . . ?
N1 Cd1 N2 C5 -94.7(2) 4_666 . . . ?
N1 Cd1 N2 C5 85.3(2) 2_546 . . . ?
C7 C6 O1 Cd1 175.1(2) . . . . ?
C5 C6 O1 Cd1 -5.2(4) . . . . ?
O1 Cd1 O1 C6 -54(100) 3_657 . . . ?
N2 Cd1 O1 C6 5.4(2) . . . . ?
N2 Cd1 O1 C6 -174.6(2) 3_657 . . . ?
N1 Cd1 O1 C6 95.3(2) 4_666 . . . ?
N1 Cd1 O1 C6 -84.7(2) 2_546 . . . ?
