#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317203.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_4317203
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 H42 Cd N8 O7'
_chemical_formula_weight         859.22
_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                 109.908(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.071(2)
_cell_length_b                   14.775(2)
_cell_length_c                   9.7851(15)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      2.608
_cell_volume                     1912.7(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7905
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0502
_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)+(0.0861P)²+1.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                2747
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101756t_si_002_6.cif
_cod_data_source_block           6
_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        1912.8(5)
_cod_database_code               4317203
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
C1 C 0.0500(3) 0.3580(3) 0.7758(5) 0.0487(12) Uani 1 1 d . . .
H1 H -0.0134 0.3786 0.7717 0.058 Uiso 1 1 calc R . .
C2 C 0.0956(3) 0.2917(4) 0.8740(5) 0.0528(12) Uani 1 1 d . . .
H2 H 0.0641 0.2685 0.9360 0.063 Uiso 1 1 calc R . .
C3 C 0.1890(3) 0.2599(3) 0.8793(5) 0.0477(12) Uani 1 1 d . . .
H3 H 0.2206 0.2138 0.9433 0.057 Uiso 1 1 calc R . .
C4 C 0.2346(3) 0.2973(3) 0.7886(4) 0.0353(9) Uani 1 1 d . . .
C5 C 0.1835(3) 0.3646(3) 0.6947(5) 0.0388(10) Uani 1 1 d . . .
H5 H 0.2146 0.3907 0.6344 0.047 Uiso 1 1 calc R . .
C6 C 0.3363(3) 0.2699(3) 0.7853(4) 0.0384(10) Uani 1 1 d . . .
C7 C 0.5324(3) 0.1411(3) 1.0127(5) 0.0423(10) Uani 1 1 d . . .
H7 H 0.4996 0.1287 1.0786 0.051 Uiso 1 1 calc R . .
C8 C 0.6321(3) 0.1011(3) 1.0397(4) 0.0363(9) Uani 1 1 d . . .
C9 C 0.6598(3) 0.0326(3) 1.1406(5) 0.0418(10) Uani 1 1 d . . .
H9 H 0.6154 0.0167 1.1886 0.050 Uiso 1 1 calc R . .
C10 C 0.7513(4) -0.0144(3) 1.1747(5) 0.0405(10) Uani 1 1 d . . .
H10 H 0.7660 -0.0599 1.2447 0.049 Uiso 1 1 calc R . .
C11 C 0.8200(3) 0.0051(3) 1.1071(5) 0.0341(9) Uani 1 1 d . . .
C12 C 0.7938(3) 0.0780(3) 1.0014(4) 0.0304(8) Uani 1 1 d . . .
C13 C 0.7017(3) 0.1272(3) 0.9698(4) 0.0331(9) Uani 1 1 d . . .
C14 C 0.6872(3) 0.2001(3) 0.8719(5) 0.0441(11) Uani 1 1 d . . .
H14 H 0.6286 0.2347 0.8484 0.053 Uiso 1 1 calc R . .
C15 C 0.7587(3) 0.2198(3) 0.8120(5) 0.0507(12) Uani 1 1 d . . .
H15 H 0.7497 0.2688 0.7492 0.061 Uiso 1 1 calc R . .
C16 C 0.8456(3) 0.1667(3) 0.8444(5) 0.0474(11) Uani 1 1 d . . .
H16 H 0.8929 0.1800 0.8000 0.057 Uiso 1 1 calc R . .
C17 C 0.9022(6) 0.0810(5) 0.5384(8) 0.095(2) Uani 1 1 d . . .
H17A H 0.8726 0.0546 0.6041 0.142 Uiso 1 1 calc R . .
H17B H 0.9250 0.0339 0.4896 0.142 Uiso 1 1 calc R . .
H17C H 0.8526 0.1174 0.4680 0.142 Uiso 1 1 calc R . .
C18 C 0.4343(12) 0.0406(12) 0.543(2) 0.116(6) Uiso 0.50 1 d PD . .
H18A H 0.4650 -0.0003 0.6219 0.139 Uiso 0.50 1 d PR . .
C19 C 0.5245(13) 0.0892(12) 0.533(2) 0.130(7) Uiso 0.50 1 d PD . .
H19A H 0.5583 0.1158 0.6261 0.156 Uiso 0.50 1 d PR . .
H19B H 0.4998 0.1378 0.4646 0.156 Uiso 0.50 1 d PR . .
C20 C 0.5958(15) 0.0350(15) 0.487(3) 0.146(8) Uiso 0.50 1 d PD . .
H20A H 0.6375 0.0012 0.5698 0.175 Uiso 0.50 1 d PR . .
H20B H 0.6387 0.0767 0.4605 0.175 Uiso 0.50 1 d PR . .
C21 C 0.549(2) -0.033(2) 0.370(3) 0.286(19) Uiso 0.50 1 d PD . .
H21A H 0.6008 -0.0709 0.3584 0.344 Uiso 0.50 1 d PR . .
H21B H 0.5197 0.0009 0.2818 0.344 Uiso 0.50 1 d PR . .
C22 C 0.466(2) -0.0865(16) 0.395(3) 0.286(19) Uiso 0.50 1 d PD . .
H22A H 0.4976 -0.1286 0.4720 0.344 Uiso 0.50 1 d PR . .
H22B H 0.4343 -0.1208 0.3080 0.344 Uiso 0.50 1 d PR . .
C23 C 0.3893(16) -0.0275(16) 0.426(3) 0.227(17) Uiso 0.50 1 d PD . .
H23A H 0.3467 0.0024 0.3401 0.273 Uiso 0.50 1 d PR . .
H23B H 0.3477 -0.0689 0.4567 0.273 Uiso 0.50 1 d PR . .
Cd1 Cd 1.0000 0.0000 1.0000 0.03559(19) Uani 1 2 d S . .
N1 N 0.0924(3) 0.3945(3) 0.6854(4) 0.0412(8) Uani 1 1 d . . .
N2 N 0.8626(2) 0.0984(2) 0.9361(4) 0.0356(8) Uani 1 1 d . . .
N3 N 0.3931(2) 0.2212(3) 0.8995(4) 0.0416(9) Uani 1 1 d . . .
H3A H 0.3710 0.2083 0.9690 0.050 Uiso 1 1 calc R . .
N4 N 0.4876(3) 0.1917(3) 0.9047(4) 0.0425(9) Uani 1 1 d . . .
O1 O 0.3636(2) 0.2906(3) 0.6826(3) 0.0530(9) Uani 1 1 d . . .
O2 O 0.9833(4) 0.1347(4) 0.6155(5) 0.0888(14) Uani 1 1 d . . .
H2A H 1.0336 0.1030 0.6501 0.133 Uiso 1 1 calc R . .
O3 O 0.9054(2) -0.0387(2) 1.1350(3) 0.0390(7) Uani 1 1 d . . .
O4 O 0.3669(13) 0.0936(14) 0.570(3) 0.273(12) Uiso 0.50 1 d PD . .
H4A H 0.3448 0.1432 0.5274 0.327 Uiso 0.50 1 d PR . .
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
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C6 124.4(4) . . ?
C5 C4 C6 117.8(4) . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 N3 123.4(4) . . ?
O1 C6 C4 121.1(4) . . ?
N3 C6 C4 115.5(3) . . ?
N4 C7 C8 124.1(4) . . ?
N4 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 116.5(4) . . ?
C13 C8 C7 125.3(4) . . ?
C8 C9 C10 123.3(4) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O3 C11 C10 122.8(4) . . ?
O3 C11 C12 120.5(4) . . ?
C10 C11 C12 116.7(4) . . ?
N2 C12 C13 121.7(4) . . ?
N2 C12 C11 116.7(3) . . ?
C13 C12 C11 121.6(4) . . ?
C14 C13 C8 124.7(4) . . ?
C14 C13 C12 116.6(4) . . ?
C8 C13 C12 118.8(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 121.8(4) . . ?
N2 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 95(3) 3_656 3_656 ?
C21 C18 O4 81(3) 3_656 . ?
C20 C18 O4 112.5(18) 3_656 . ?
C21 C18 C22 74(2) 3_656 3_656 ?
C20 C18 C22 137(3) 3_656 3_656 ?
O4 C18 C22 106.5(14) . 3_656 ?
C21 C18 C19 100(3) 3_656 . ?
C20 C18 C19 132.3(17) 3_656 . ?
O4 C18 C19 114.4(11) . . ?
C22 C18 C19 26.3(15) 3_656 . ?
C21 C18 C23 128(3) 3_656 . ?
C20 C18 C23 32.6(17) 3_656 . ?
O4 C18 C23 114.0(11) . . ?
C22 C18 C23 135.9(13) 3_656 . ?
C19 C18 C23 115.1(8) . . ?
C21 C18 H18A 34.7 3_656 . ?
C20 C18 H18A 68.7 3_656 . ?
O4 C18 H18A 111.4 . . ?
C22 C18 H18A 81.7 3_656 . ?
C19 C18 H18A 101.4 . . ?
C23 C18 H18A 98.5 . . ?
C22 C19 C23 80(3) 3_656 3_656 ?
C22 C19 C20 112(4) 3_656 . ?
C23 C19 C20 31.9(15) 3_656 . ?
C22 C19 C18 76(3) 3_656 . ?
C23 C19 C18 109.1(18) 3_656 . ?
C20 C19 C18 116.3(7) . . ?
C22 C19 C21 50(3) 3_656 3_656 ?
C23 C19 C21 97.8(19) 3_656 3_656 ?
C20 C19 C21 118.4(16) . 3_656 ?
C18 C19 C21 26.0(12) . 3_656 ?
C22 C19 H19A 34.1 3_656 . ?
C23 C19 H19A 84.1 3_656 . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19A 106.8 . . ?
C21 C19 H19A 82.6 3_656 . ?
C22 C19 H19B 131.7 3_656 . ?
C23 C19 H19B 136.7 3_656 . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 107.0 . . ?
C21 C19 H19B 124.6 3_656 . ?
H19A C19 H19B 107.4 . . ?
C23 C20 C18 94(3) 3_656 3_656 ?
C23 C20 C19 74(3) 3_656 . ?
C18 C20 C19 111.3(17) 3_656 . ?
C23 C20 C21 127(3) 3_656 . ?
C18 C20 C21 32.6(17) 3_656 . ?
C19 C20 C21 115.3(8) . . ?
C23 C20 C22 54(2) 3_656 3_656 ?
C18 C20 C22 110(2) 3_656 3_656 ?
C19 C20 C22 20.0(15) . 3_656 ?
C21 C20 C22 125.2(11) . 3_656 ?
C23 C20 H20A 35.1 3_656 . ?
C18 C20 H20A 77.7 3_656 . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 106.2 . . ?
C22 C20 H20A 88.5 3_656 . ?
C23 C20 H20B 114.3 3_656 . ?
C18 C20 H20B 137.4 3_656 . ?
C19 C20 H20B 106.8 . . ?
C21 C20 H20B 112.2 . . ?
C22 C20 H20B 112.6 3_656 . ?
H20A C20 H20B 107.6 . . ?
C18 C21 O4 65(3) 3_656 3_656 ?
C18 C21 C22 74(3) 3_656 . ?
O4 C21 C22 101(2) 3_656 . ?
C18 C21 C20 52(2) 3_656 . ?
O4 C21 C20 90.8(18) 3_656 . ?
C22 C21 C20 113.3(9) . . ?
C18 C21 C19 54(2) 3_656 3_656 ?
O4 C21 C19 92(2) 3_656 3_656 ?
C22 C21 C19 20.6(13) . 3_656 ?
C20 C21 C19 94.9(13) . 3_656 ?
C18 C21 H21A 94.6 3_656 . ?
O4 C21 H21A 29.4 3_656 . ?
C22 C21 H21A 112.4 . . ?
C20 C21 H21A 108.7 . . ?
C19 C21 H21A 112.9 3_656 . ?
C18 C21 H21B 153.8 3_656 . ?
O4 C21 H21B 136.6 3_656 . ?
C22 C21 H21B 108.2 . . ?
C20 C21 H21B 106.1 . . ?
C19 C21 H21B 124.6 3_656 . ?
H21A C21 H21B 107.8 . . ?
C19 C22 C18 77(3) 3_656 3_656 ?
C19 C22 C21 109(3) 3_656 . ?
C18 C22 C21 31.8(15) 3_656 . ?
C19 C22 C23 73(3) 3_656 . ?
C18 C22 C23 107.2(13) 3_656 . ?
C21 C22 C23 112.5(10) . . ?
C19 C22 C20 48(3) 3_656 3_656 ?
C18 C22 C20 97.9(15) 3_656 3_656 ?
C21 C22 C20 116.7(11) . 3_656 ?
C23 C22 C20 25.6(14) . 3_656 ?
C19 C22 H22A 42.8 3_656 . ?
C18 C22 H22A 81.9 3_656 . ?
C21 C22 H22A 107.5 . . ?
C23 C22 H22A 112.5 . . ?
C20 C22 H22A 87.9 3_656 . ?
C19 C22 H22B 139.4 3_656 . ?
C18 C22 H22B 134.3 3_656 . ?
C21 C22 H22B 107.0 . . ?
C23 C22 H22B 109.3 . . ?
C20 C22 H22B 126.4 3_656 . ?
H22A C22 H22B 107.8 . . ?
C20 C23 C19 74(3) 3_656 3_656 ?
C20 C23 C18 53(2) 3_656 . ?
C19 C23 C18 96.5(15) 3_656 . ?
C20 C23 C22 101(3) 3_656 . ?
C19 C23 C22 26.4(16) 3_656 . ?
C18 C23 C22 113.5(9) . . ?
C20 C23 H23A 147.8 3_656 . ?
C19 C23 H23A 137.8 3_656 . ?
C18 C23 H23A 109.7 . . ?
C22 C23 H23A 111.4 . . ?
C20 C23 H23B 63.7 3_656 . ?
C19 C23 H23B 93.1 3_656 . ?
C18 C23 H23B 109.8 . . ?
C22 C23 H23B 104.6 . . ?
H23A C23 H23B 107.6 . . ?
O3 Cd1 O3 180.0 . 3_757 ?
O3 Cd1 N2 106.72(11) . 3_757 ?
O3 Cd1 N2 73.28(11) 3_757 3_757 ?
O3 Cd1 N2 73.28(11) . . ?
O3 Cd1 N2 106.72(11) 3_757 . ?
N2 Cd1 N2 180.00(18) 3_757 . ?
O3 Cd1 N1 90.12(12) . 2_646 ?
O3 Cd1 N1 89.88(12) 3_757 2_646 ?
N2 Cd1 N1 89.09(12) 3_757 2_646 ?
N2 Cd1 N1 90.91(12) . 2_646 ?
O3 Cd1 N1 89.88(12) . 4_666 ?
O3 Cd1 N1 90.12(12) 3_757 4_666 ?
N2 Cd1 N1 90.91(12) 3_757 4_666 ?
N2 Cd1 N1 89.09(12) . 4_666 ?
N1 Cd1 N1 180.000(1) 2_646 4_666 ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Cd1 121.8(3) . 2_656 ?
C1 N1 Cd1 120.7(3) . 2_656 ?
C16 N2 C12 119.7(4) . . ?
C16 N2 Cd1 127.1(3) . . ?
C12 N2 Cd1 113.2(3) . . ?
C6 N3 N4 119.6(3) . . ?
C6 N3 H3A 120.2 . . ?
N4 N3 H3A 120.2 . . ?
C7 N4 N3 114.4(3) . . ?
C17 O2 H2A 109.5 . . ?
C11 O3 Cd1 115.9(3) . . ?
C18 O4 C21 33.8(14) . 3_656 ?
C18 O4 H4A 125.3 . . ?
C21 O4 H4A 148.0 3_656 . ?
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
C1 N1 1.338(6) . ?
C1 C2 1.369(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 C6 1.497(5) . ?
C5 N1 1.329(5) . ?
C5 H5 0.9300 . ?
C6 O1 1.231(5) . ?
C6 N3 1.340(5) . ?
C7 N4 1.272(6) . ?
C7 C8 1.462(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(6) . ?
C8 C13 1.425(5) . ?
C9 C10 1.401(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 O3 1.309(5) . ?
C11 C12 1.452(6) . ?
C12 N2 1.363(5) . ?
C12 C13 1.425(5) . ?
C13 C14 1.409(6) . ?
C14 C15 1.358(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9300 . ?
C16 N2 1.318(6) . ?
C16 H16 0.9300 . ?
C17 O2 1.384(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 0.81(4) 3_656 ?
C18 C20 1.20(3) 3_656 ?
C18 O4 1.326(10) . ?
C18 C22 1.48(3) 3_656 ?
C18 C19 1.491(9) . ?
C18 C23 1.491(9) . ?
C18 H18A 0.9601 . ?
C19 C22 0.68(4) 3_656 ?
C19 C23 1.46(4) 3_656 ?
C19 C20 1.466(9) . ?
C19 C21 1.82(4) 3_656 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 C23 0.81(4) 3_656 ?
C20 C18 1.20(3) 3_656 ?
C20 C21 1.503(9) . ?
C20 C22 1.83(3) 3_656 ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 C18 0.81(4) 3_656 ?
C21 O4 1.44(4) 3_656 ?
C21 C22 1.486(10) . ?
C21 C19 1.82(4) 3_656 ?
C21 H21A 0.9599 . ?
C21 H21B 0.9600 . ?
C22 C19 0.68(4) 3_656 ?
C22 C18 1.48(3) 3_656 ?
C22 C23 1.504(10) . ?
C22 C20 1.83(3) 3_656 ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C23 C20 0.81(4) 3_656 ?
C23 C19 1.46(4) 3_656 ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
Cd1 O3 2.246(3) . ?
Cd1 O3 2.246(3) 3_757 ?
Cd1 N2 2.327(3) 3_757 ?
Cd1 N2 2.327(3) . ?
Cd1 N1 2.410(4) 2_646 ?
Cd1 N1 2.410(4) 4_666 ?
N1 Cd1 2.410(4) 2_656 ?
N3 N4 1.383(4) . ?
N3 H3A 0.8600 . ?
O2 H2A 0.8200 . ?
O4 C21 1.44(4) 3_656 ?
O4 H4A 0.8499 . ?
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
N1 C1 C2 C3 -0.9(9) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C2 C3 C4 C6 179.0(5) . . . . ?
C3 C4 C5 N1 -1.0(7) . . . . ?
C6 C4 C5 N1 179.1(4) . . . . ?
C3 C4 C6 O1 163.9(5) . . . . ?
C5 C4 C6 O1 -16.2(7) . . . . ?
C3 C4 C6 N3 -15.3(7) . . . . ?
C5 C4 C6 N3 164.6(4) . . . . ?
N4 C7 C8 C9 -165.7(5) . . . . ?
N4 C7 C8 C13 14.1(8) . . . . ?
C13 C8 C9 C10 -2.0(7) . . . . ?
C7 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 O3 -178.9(4) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
O3 C11 C12 N2 -0.8(6) . . . . ?
C10 C11 C12 N2 178.9(4) . . . . ?
O3 C11 C12 C13 -179.5(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C9 C8 C13 C14 -175.4(4) . . . . ?
C7 C8 C13 C14 4.8(7) . . . . ?
C9 C8 C13 C12 3.5(6) . . . . ?
C7 C8 C13 C12 -176.3(4) . . . . ?
N2 C12 C13 C14 -2.4(6) . . . . ?
C11 C12 C13 C14 176.3(4) . . . . ?
N2 C12 C13 C8 178.6(4) . . . . ?
C11 C12 C13 C8 -2.7(6) . . . . ?
C8 C13 C14 C15 179.5(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C14 C15 C16 N2 -2.0(8) . . . . ?
C21 C18 C19 C22 -7(2) 3_656 . . 3_656 ?
C20 C18 C19 C22 -114(4) 3_656 . . 3_656 ?
O4 C18 C19 C22 78(4) . . . 3_656 ?
C23 C18 C19 C22 -147(3) . . . 3_656 ?
C21 C18 C19 C23 68(2) 3_656 . . 3_656 ?
C20 C18 C19 C23 -39(3) 3_656 . . 3_656 ?
O4 C18 C19 C23 152(2) . . . 3_656 ?
C22 C18 C19 C23 74(3) 3_656 . . 3_656 ?
C23 C18 C19 C23 -73(2) . . . 3_656 ?
C21 C18 C19 C20 101(3) 3_656 . . . ?
C20 C18 C19 C20 -5(4) 3_656 . . . ?
O4 C18 C19 C20 -174(2) . . . . ?
C22 C18 C19 C20 108(4) 3_656 . . . ?
C23 C18 C19 C20 -39(2) . . . . ?
C20 C18 C19 C21 -107(4) 3_656 . . 3_656 ?
O4 C18 C19 C21 85(3) . . . 3_656 ?
C22 C18 C19 C21 7(2) 3_656 . . 3_656 ?
C23 C18 C19 C21 -141(3) . . . 3_656 ?
C22 C19 C20 C23 1.0(16) 3_656 . . 3_656 ?
C18 C19 C20 C23 -84(3) . . . 3_656 ?
C21 C19 C20 C23 -55(2) 3_656 . . 3_656 ?
C22 C19 C20 C18 89(3) 3_656 . . 3_656 ?
C23 C19 C20 C18 88(3) 3_656 . . 3_656 ?
C18 C19 C20 C18 4(3) . . . 3_656 ?
C21 C19 C20 C18 33(2) 3_656 . . 3_656 ?
C22 C19 C20 C21 125(3) 3_656 . . . ?
C23 C19 C20 C21 124(3) 3_656 . . . ?
C18 C19 C20 C21 39(3) . . . . ?
C21 C19 C20 C21 69(3) 3_656 . . . ?
C23 C19 C20 C22 -1.0(16) 3_656 . . 3_656 ?
C18 C19 C20 C22 -85(4) . . . 3_656 ?
C21 C19 C20 C22 -56(3) 3_656 . . 3_656 ?
C23 C20 C21 C18 -2(2) 3_656 . . 3_656 ?
C19 C20 C21 C18 -90(3) . . . 3_656 ?
C22 C20 C21 C18 -70(4) 3_656 . . 3_656 ?
C23 C20 C21 O4 -60(3) 3_656 . . 3_656 ?
C18 C20 C21 O4 -57(3) 3_656 . . 3_656 ?
C19 C20 C21 O4 -148(2) . . . 3_656 ?
C22 C20 C21 O4 -128(2) 3_656 . . 3_656 ?
C23 C20 C21 C22 42(4) 3_656 . . . ?
C18 C20 C21 C22 45(3) 3_656 . . . ?
C19 C20 C21 C22 -46(3) . . . . ?
C22 C20 C21 C22 -26(3) 3_656 . . . ?
C23 C20 C21 C19 33(3) 3_656 . . 3_656 ?
C18 C20 C21 C19 35(2) 3_656 . . 3_656 ?
C19 C20 C21 C19 -55(2) . . . 3_656 ?
C22 C20 C21 C19 -35(2) 3_656 . . 3_656 ?
C18 C21 C22 C19 7(3) 3_656 . . 3_656 ?
O4 C21 C22 C19 67(3) 3_656 . . 3_656 ?
C20 C21 C22 C19 -28(4) . . . 3_656 ?
O4 C21 C22 C18 60(3) 3_656 . . 3_656 ?
C20 C21 C22 C18 -35(2) . . . 3_656 ?
C19 C21 C22 C18 -7(3) 3_656 . . 3_656 ?
C18 C21 C22 C23 86(3) 3_656 . . . ?
O4 C21 C22 C23 147(2) 3_656 . . . ?
C20 C21 C22 C23 51(3) . . . . ?
C19 C21 C22 C23 79(3) 3_656 . . . ?
C18 C21 C22 C20 59(3) 3_656 . . 3_656 ?
O4 C21 C22 C20 119(2) 3_656 . . 3_656 ?
C20 C21 C22 C20 23(3) . . . 3_656 ?
C19 C21 C22 C20 51(3) 3_656 . . 3_656 ?
C21 C18 C23 C20 2(2) 3_656 . . 3_656 ?
O4 C18 C23 C20 -95(4) . . . 3_656 ?
C22 C18 C23 C20 110(4) 3_656 . . 3_656 ?
C19 C18 C23 C20 130(3) . . . 3_656 ?
C21 C18 C23 C19 -62(3) 3_656 . . 3_656 ?
C20 C18 C23 C19 -65(3) 3_656 . . 3_656 ?
O4 C18 C23 C19 -160(2) . . . 3_656 ?
C22 C18 C23 C19 45(3) 3_656 . . 3_656 ?
C19 C18 C23 C19 65(2) . . . 3_656 ?
C21 C18 C23 C22 -83(3) 3_656 . . . ?
C20 C18 C23 C22 -86(4) 3_656 . . . ?
O4 C18 C23 C22 179(2) . . . . ?
C22 C18 C23 C22 24(4) 3_656 . . . ?
C19 C18 C23 C22 44(3) . . . . ?
C19 C22 C23 C20 -0.9(15) 3_656 . . 3_656 ?
C18 C22 C23 C20 -72(3) 3_656 . . 3_656 ?
C21 C22 C23 C20 -105(3) . . . 3_656 ?
C18 C22 C23 C19 -71(3) 3_656 . . 3_656 ?
C21 C22 C23 C19 -104(3) . . . 3_656 ?
C20 C22 C23 C19 0.9(15) 3_656 . . 3_656 ?
C19 C22 C23 C18 53(3) 3_656 . . . ?
C18 C22 C23 C18 -17(3) 3_656 . . . ?
C21 C22 C23 C18 -51(3) . . . . ?
C20 C22 C23 C18 54(2) 3_656 . . . ?
C4 C5 N1 C1 1.8(7) . . . . ?
C4 C5 N1 Cd1 -172.8(3) . . . 2_656 ?
C2 C1 N1 C5 -0.8(8) . . . . ?
C2 C1 N1 Cd1 173.9(4) . . . 2_656 ?
C15 C16 N2 C12 0.3(7) . . . . ?
C15 C16 N2 Cd1 178.3(4) . . . . ?
C13 C12 N2 C16 2.0(6) . . . . ?
C11 C12 N2 C16 -176.8(4) . . . . ?
C13 C12 N2 Cd1 -176.4(3) . . . . ?
C11 C12 N2 Cd1 4.9(4) . . . . ?
O3 Cd1 N2 C16 176.8(4) . . . . ?
O3 Cd1 N2 C16 -3.2(4) 3_757 . . . ?
N2 Cd1 N2 C16 51(100) 3_757 . . . ?
N1 Cd1 N2 C16 -93.4(4) 2_646 . . . ?
N1 Cd1 N2 C16 86.6(4) 4_666 . . . ?
O3 Cd1 N2 C12 -5.1(3) . . . . ?
O3 Cd1 N2 C12 174.9(3) 3_757 . . . ?
N2 Cd1 N2 C12 -131(100) 3_757 . . . ?
N1 Cd1 N2 C12 84.8(3) 2_646 . . . ?
N1 Cd1 N2 C12 -95.2(3) 4_666 . . . ?
O1 C6 N3 N4 -0.1(7) . . . . ?
C4 C6 N3 N4 179.0(4) . . . . ?
C8 C7 N4 N3 179.2(4) . . . . ?
C6 N3 N4 C7 -175.6(4) . . . . ?
C10 C11 O3 Cd1 176.3(3) . . . . ?
C12 C11 O3 Cd1 -4.0(5) . . . . ?
O3 Cd1 O3 C11 88(100) 3_757 . . . ?
N2 Cd1 O3 C11 -175.2(3) 3_757 . . . ?
N2 Cd1 O3 C11 4.8(3) . . . . ?
N1 Cd1 O3 C11 -86.1(3) 2_646 . . . ?
N1 Cd1 O3 C11 93.9(3) 4_666 . . . ?
C20 C18 O4 C21 92(3) 3_656 . . 3_656 ?
C22 C18 O4 C21 -71(2) 3_656 . . 3_656 ?
C19 C18 O4 C21 -97(3) . . . 3_656 ?
C23 C18 O4 C21 127(3) . . . 3_656 ?
