#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506083.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_4506083
loop_
_publ_author_name
'Luo, Li'
'Wang, Peng'
'Xu, Guan-Cheng'
'Liu, Qing'
'Chen, Kai'
'Lu, Yi'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with Rigid
 3,3′,5,5′-Tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 Varied Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2634
_journal_paper_doi               10.1021/cg300220q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H17 Cd N4 O4'
_chemical_formula_sum            'C24 H17 Cd N4 O4'
_chemical_formula_weight         537.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6249(10)
_cell_length_b                   6.7018(3)
_cell_length_c                   23.2725(9)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.16
_cell_volume                     4009.3(3)
_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      293(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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10836
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS(Bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+6.8807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3306
_reflns_number_total             3611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300220q_si_002.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 /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4506083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 0.733981(6) 0.98814(2) 0.588490(7) 0.01582(10) Uani 1 1 d . . .
C1 C 0.63343(12) 0.9755(6) 0.83052(14) 0.0462(10) Uani 1 1 d . . .
H1A H 0.6684 0.9768 0.8513 0.055 Uiso 1 1 calc R . .
C2 C 0.59490(12) 0.9931(4) 0.85972(13) 0.0291(7) Uani 1 1 d . B .
C3 C 0.54294(11) 0.9990(3) 0.82851(13) 0.0193(6) Uani 1 1 d . . .
H3A H 0.5176 1.0160 0.8491 0.023 Uiso 1 1 calc R . .
C4 C 0.52793(11) 0.9798(3) 0.76669(13) 0.0203(6) Uani 1 1 d . . .
C5 C 0.56688(11) 0.9551(5) 0.73739(12) 0.0282(6) Uani 1 1 d . . .
H5A H 0.5581 0.9382 0.6963 0.034 Uiso 1 1 calc R . .
C6 C 0.61863(11) 0.9556(6) 0.76907(13) 0.0375(7) Uani 1 1 d . . .
C7 C 0.66086(11) 1.0069(4) 0.68565(13) 0.0328(8) Uani 1 1 d . . .
H7A H 0.6347 1.0846 0.6617 0.039 Uiso 1 1 calc R . .
C8 C 0.73170(10) 0.8468(6) 0.71918(13) 0.0442(9) Uani 1 1 d . . .
H8A H 0.7643 0.7921 0.7220 0.053 Uiso 1 1 calc R . .
C9 C 0.48811(15) 0.4984(4) 0.6380(2) 0.0487(10) Uani 1 1 d DU . .
C10 C 0.5264(4) 0.5230(13) 0.6838(4) 0.045(2) Uani 0.527(10) 1 d PD A 1
H10A H 0.5193 0.5425 0.7205 0.054 Uiso 0.527(10) 1 calc PR A 1
C11 C 0.5783(3) 0.5221(14) 0.6815(4) 0.038(2) Uani 0.527(10) 1 d PD A 1
H11A H 0.6041 0.5388 0.7168 0.045 Uiso 0.527(10) 1 calc PR A 1
C12 C 0.59235(12) 0.4988(4) 0.63182(16) 0.0296(7) Uani 1 1 d D . .
C13 C 0.64682(13) 0.4946(4) 0.62981(16) 0.0330(8) Uani 1 1 d . A .
H13A H 0.6707 0.4934 0.6669 0.040 Uiso 1 1 calc R . .
C14 C 0.66691(12) 0.4923(5) 0.58614(15) 0.0401(9) Uani 1 1 d . . .
H14A H 0.6444 0.4927 0.5481 0.048 Uiso 1 1 calc R A .
C16 C 0.72402(11) 0.4891(3) 0.59106(12) 0.0197(6) Uani 1 1 d . A .
C17 C 0.43286(15) 0.4957(4) 0.6407(2) 0.0467(10) Uani 1 1 d . A .
H17A H 0.4268 0.4904 0.6783 0.056 Uiso 1 1 calc R . .
C18 C 0.39261(17) 0.5001(5) 0.5955(2) 0.0545(11) Uani 1 1 d . . .
H18A H 0.3982 0.5078 0.5577 0.065 Uiso 1 1 calc R A .
C19 C 0.70480(11) 0.8268(7) 0.76047(13) 0.0545(11) Uani 1 1 d . . .
H19A H 0.7151 0.7581 0.7964 0.065 Uiso 1 1 calc R . .
C21 C 0.5530(3) 0.455(2) 0.5786(4) 0.065(3) Uani 0.527(10) 1 d PD A 1
H21A H 0.5617 0.4306 0.5430 0.078 Uiso 0.527(10) 1 calc PR A 1
C22 C 0.5016(3) 0.4493(18) 0.5811(4) 0.068(3) Uani 0.527(10) 1 d PD A 1
H22A H 0.4755 0.4151 0.5474 0.081 Uiso 0.527(10) 1 calc PR A 1
C23 C 0.65721(11) 1.0011(3) 0.95903(13) 0.0222(6) Uani 1 1 d . B .
H23A H 0.6870 0.9949 0.9452 0.027 Uiso 1 1 calc R . .
C24 C 0.6099(2) 1.0866(11) 1.0185(2) 0.0241(14) Uani 0.510(6) 1 d P B 1
H24A H 0.6009 1.1261 1.0528 0.029 Uiso 0.510(6) 1 calc PR B 1
C25 C 0.57887(19) 1.0944(10) 0.9617(2) 0.0247(15) Uani 0.510(6) 1 d P B 1
H25A H 0.5454 1.1462 0.9497 0.030 Uiso 0.510(6) 1 calc PR B 1
C27 C 0.33678(14) 0.4934(4) 0.60003(19) 0.0372(8) Uani 1 1 d . . .
C10' C 0.5255(4) 0.4304(12) 0.6822(5) 0.0387(19) Uani 0.473(10) 1 d PDU A 2
H10B H 0.5158 0.3782 0.7147 0.046 Uiso 0.473(10) 1 calc PR A 2
C11' C 0.5772(4) 0.4287(13) 0.6849(5) 0.0349(19) Uani 0.473(10) 1 d PDU A 2
H11B H 0.6018 0.3854 0.7187 0.042 Uiso 0.473(10) 1 calc PR A 2
C21' C 0.5556(3) 0.5979(14) 0.5896(4) 0.0401(19) Uani 0.473(10) 1 d PDU A 2
H21B H 0.5651 0.6628 0.5587 0.048 Uiso 0.473(10) 1 calc PR A 2
C22' C 0.5039(3) 0.6023(14) 0.5925(4) 0.045(2) Uani 0.473(10) 1 d PDU A 2
H22B H 0.4795 0.6742 0.5642 0.053 Uiso 0.473(10) 1 calc PR A 2
C24' C 0.6082(2) 0.9402(11) 1.0145(2) 0.0241(15) Uani 0.490(6) 1 d P B 2
H24B H 0.5974 0.9078 1.0482 0.029 Uiso 0.490(6) 1 calc PR B 2
C25' C 0.5773(2) 0.9283(10) 0.9576(2) 0.0242(16) Uani 0.490(6) 1 d P B 2
H25B H 0.5433 0.8811 0.9448 0.029 Uiso 0.490(6) 1 calc PR B 2
N11 N 0.65877(9) 0.9291(5) 0.73858(11) 0.0424(7) Uani 1 1 d . . .
N12 N 0.70396(10) 0.9600(4) 0.67218(11) 0.0309(6) Uani 1 1 d . . .
N21 N 0.60901(10) 1.0044(3) 0.92313(12) 0.0326(7) Uani 1 1 d . . .
N22 N 0.65833(10) 1.0075(3) 1.01546(11) 0.0240(6) Uani 1 1 d . . .
O1 O 0.74662(8) 0.3263(3) 0.59388(12) 0.0479(7) Uani 1 1 d . . .
O2 O 0.74747(8) 0.6483(3) 0.59345(12) 0.0471(7) Uani 1 1 d . . .
O3 O 0.30468(10) 0.4933(3) 0.55196(12) 0.0411(6) Uani 1 1 d . . .
O4 O 0.32614(10) 0.4878(3) 0.64984(14) 0.0457(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 N22 112.44(10) 3 6_575
O3 Cd1 O1 83.13(8) 3 1_565
N22 Cd1 O1 96.73(7) 6_575 1_565
O3 Cd1 N12 145.93(10) 3 .
N22 Cd1 N12 101.47(9) 6_575 .
O1 Cd1 N12 96.51(10) 1_565 .
O3 Cd1 O2 84.24(8) 3 .
N22 Cd1 O2 98.42(8) 6_575 .
O1 Cd1 O2 163.12(9) 1_565 .
N12 Cd1 O2 87.74(9) . .
O3 Cd1 O4 54.83(10) 3 3
N22 Cd1 O4 167.26(11) 6_575 3
O1 Cd1 O4 82.01(7) 1_565 3
N12 Cd1 O4 91.27(10) . 3
O2 Cd1 O4 81.56(7) . 3
O3 Cd1 C27 26.86(11) 3 3
N22 Cd1 C27 139.29(11) 6_575 3
O1 Cd1 C27 81.36(8) 1_565 3
N12 Cd1 C27 119.20(11) . 3
O2 Cd1 C27 82.31(7) . 3
O4 Cd1 C27 27.97(12) 3 3
C2 C1 C6 118.0(3) . .
C2 C1 H1A 121.0 . .
C6 C1 H1A 121.0 . .
C1 C2 C3 121.0(3) . .
C1 C2 N21 119.1(3) . .
C3 C2 N21 119.9(3) . .
C2 C3 C4 121.1(3) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 117.8(3) . .
C5 C4 C4 121.0(3) . 2_656
C3 C4 C4 121.2(3) . 2_656
C6 C5 C4 120.3(3) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C5 C6 C1 121.7(3) . .
C5 C6 N11 120.1(3) . .
C1 C6 N11 118.2(3) . .
N12 C7 N11 111.9(3) . .
N12 C7 H7A 124.0 . .
N11 C7 H7A 124.0 . .
C19 C8 N12 110.3(3) . .
C19 C8 H8A 124.9 . .
N12 C8 H8A 124.9 . .
C10 C9 C10' 27.7(3) . .
C10 C9 C22' 103.4(5) . .
C10' C9 C22' 116.2(6) . .
C10 C9 C17 123.3(6) . .
C10' C9 C17 121.3(6) . .
C22' C9 C17 121.7(4) . .
C10 C9 C22 116.2(6) . .
C10' C9 C22 107.9(5) . .
C22' C9 C22 42.4(5) . .
C17 C9 C22 120.2(4) . .
C9 C10 C11 123.4(8) . .
C9 C10 H10A 118.3 . .
C11 C10 H10A 118.3 . .
C12 C11 C10 123.0(8) . .
C12 C11 H11A 118.5 . .
C10 C11 H11A 118.5 . .
C11 C12 C21' 105.1(5) . .
C11 C12 C21 118.3(6) . .
C21' C12 C21 41.4(5) . .
C11 C12 C13 122.8(5) . .
C21' C12 C13 121.1(4) . .
C21 C12 C13 118.5(4) . .
C11 C12 C11' 25.4(3) . .
C21' C12 C11' 117.3(6) . .
C21 C12 C11' 111.2(6) . .
C13 C12 C11' 120.7(5) . .
C14 C13 C12 131.0(3) . .
C14 C13 H13A 114.5 . .
C12 C13 H13A 114.5 . .
C13 C14 C16 124.9(3) . .
C13 C14 H14A 117.5 . .
C16 C14 H14A 117.5 . .
O2 C16 O1 121.8(3) . .
O2 C16 C14 119.0(2) . .
O1 C16 C14 119.2(2) . .
C18 C17 C9 125.7(4) . .
C18 C17 H17A 117.1 . .
C9 C17 H17A 117.1 . .
C17 C18 C27 124.1(4) . .
C17 C18 H18A 117.9 . .
C27 C18 H18A 117.9 . .
C8 C19 N11 105.9(3) . .
C8 C19 H19A 127.1 . .
N11 C19 H19A 127.1 . .
C22 C21 C12 118.6(7) . .
C22 C21 H21A 120.7 . .
C12 C21 H21A 120.7 . .
C21 C22 C9 119.9(7) . .
C21 C22 H22A 120.0 . .
C9 C22 H22A 120.0 . .
N22 C23 N21 113.2(3) . .
N22 C23 H23A 123.4 . .
N21 C23 H23A 123.4 . .
C25 C24 N22 107.3(4) . .
C25 C24 H24A 126.3 . .
N22 C24 H24A 126.3 . .
C24 C25 N21 106.5(4) . .
C24 C25 H25A 126.8 . .
N21 C25 H25A 126.8 . .
O3 C27 O4 124.8(3) . .
O3 C27 C18 113.6(3) . .
O4 C27 C18 121.5(4) . .
O3 C27 Cd1 56.91(18) . 3_445
O4 C27 Cd1 67.93(19) . 3_445
C18 C27 Cd1 170.5(3) . 3_445
C9 C10' C11' 126.3(10) . .
C9 C10' H10B 116.9 . .
C11' C10' H10B 116.9 . .
C10' C11' C12 116.9(9) . .
C10' C11' H11B 121.6 . .
C12 C11' H11B 121.6 . .
C12 C21' C22' 120.4(7) . .
C12 C21' H21B 119.8 . .
C22' C21' H21B 119.8 . .
C21' C22' C9 121.0(6) . .
C21' C22' H22B 119.5 . .
C9 C22' H22B 119.5 . .
C25' C24' N22 111.3(4) . .
C25' C24' H24B 124.3 . .
N22 C24' H24B 124.3 . .
C24' C25' N21 103.4(4) . .
C24' C25' H25B 128.3 . .
N21 C25' H25B 128.3 . .
C7 N11 C19 106.5(2) . .
C7 N11 C6 127.9(3) . .
C19 N11 C6 125.5(2) . .
C7 N12 C8 105.4(2) . .
C7 N12 Cd1 134.9(2) . .
C8 N12 Cd1 119.04(19) . .
C23 N21 C25' 105.1(3) . .
C23 N21 C2 126.7(3) . .
C25' N21 C2 122.4(3) . .
C23 N21 C25 102.2(3) . .
C25' N21 C25 45.5(4) . .
C2 N21 C25 127.7(3) . .
C23 N22 C24' 101.6(3) . .
C23 N22 C24 106.2(3) . .
C24' N22 C24 41.0(4) . .
C23 N22 Cd1 122.4(2) . 6_576
C24' N22 Cd1 132.1(3) . 6_576
C24 N22 Cd1 126.9(3) . 6_576
C16 O1 Cd1 143.7(2) . 1_545
C16 O2 Cd1 141.68(19) . .
C27 O3 Cd1 96.2(2) . 3_445
C27 O4 Cd1 84.1(2) . 3_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.259(2) 3
Cd1 N22 2.272(2) 6_575
Cd1 O1 2.290(2) 1_565
Cd1 N12 2.298(2) .
Cd1 O2 2.304(2) .
Cd1 O4 2.497(3) 3
Cd1 C27 2.680(3) 3
C1 C2 1.375(5) .
C1 C6 1.387(4) .
C1 H1A 0.9300 .
C2 C3 1.386(4) .
C2 N21 1.427(4) .
C3 C4 1.395(4) .
C3 H3A 0.9300 .
C4 C5 1.392(4) .
C4 C4 1.488(6) 2_656
C5 C6 1.383(4) .
C5 H5A 0.9300 .
C6 N11 1.440(4) .
C7 N12 1.304(4) .
C7 N11 1.352(4) .
C7 H7A 0.9300 .
C8 C19 1.347(4) .
C8 N12 1.377(4) .
C8 H8A 0.9300 .
C9 C10 1.278(10) .
C9 C10' 1.313(12) .
C9 C22' 1.421(9) .
C9 C17 1.489(5) .
C9 C22 1.498(10) .
C10 C11 1.397(12) .
C10 H10A 0.9300 .
C11 C12 1.315(10) .
C11 H11A 0.9300 .
C12 C21' 1.365(8) .
C12 C21 1.430(9) .
C12 C13 1.463(4) .
C12 C11' 1.473(11) .
C13 C14 1.266(5) .
C13 H13A 0.9300 .
C14 C16 1.495(4) .
C14 H14A 0.9300 .
C16 O2 1.230(3) .
C16 O1 1.239(3) .
C17 C18 1.293(6) .
C17 H17A 0.9300 .
C18 C27 1.518(5) .
C18 H18A 0.9300 .
C19 N11 1.381(4) .
C19 H19A 0.9300 .
C21 C22 1.383(10) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 N22 1.306(4) .
C23 N21 1.337(4) .
C23 H23A 0.9300 .
C24 C25 1.364(7) .
C24 N22 1.412(6) .
C24 H24A 0.9300 .
C25 N21 1.480(6) .
C25 H25A 0.9300 .
C27 O3 1.218(5) .
C27 O4 1.264(5) .
C27 Cd1 2.680(3) 3_445
C10' C11' 1.361(14) .
C10' H10B 0.9300 .
C11' H11B 0.9300 .
C21' C22' 1.395(10) .
C21' H21B 0.9300 .
C22' H22B 0.9300 .
C24' C25' 1.367(7) .
C24' N22 1.404(6) .
C24' H24B 0.9300 .
C25' N21 1.404(6) .
C25' H25B 0.9300 .
N22 Cd1 2.272(2) 6_576
O1 Cd1 2.290(2) 1_545
O3 Cd1 2.259(2) 3_445
O4 Cd1 2.497(3) 3_445
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_4
C6 C1 C2 C3 -2.5(5) . .
C6 C1 C2 N21 177.1(3) . .
C1 C2 C3 C4 2.4(4) . .
N21 C2 C3 C4 -177.3(2) . .
C2 C3 C4 C5 -0.2(3) . .
C2 C3 C4 C4 178.09(17) . 2_656
C3 C4 C5 C6 -1.8(4) . .
C4 C4 C5 C6 179.9(2) 2_656 .
C4 C5 C6 C1 1.6(5) . .
C4 C5 C6 N11 179.7(3) . .
C2 C1 C6 C5 0.6(5) . .
C2 C1 C6 N11 -177.6(3) . .
C10' C9 C10 C11 83.8(16) . .
C22' C9 C10 C11 -37.8(5) . .
C17 C9 C10 C11 178.8(4) . .
C22 C9 C10 C11 5.4(6) . .
C9 C10 C11 C12 1.0(6) . .
C10 C11 C12 C21' 36.9(6) . .
C10 C11 C12 C21 -5.7(8) . .
C10 C11 C12 C13 -178.9(3) . .
C10 C11 C12 C11' -85.6(16) . .
C11 C12 C13 C14 -172.5(5) . .
C21' C12 C13 C14 -33.8(7) . .
C21 C12 C13 C14 14.2(7) . .
C11' C12 C13 C14 157.6(5) . .
C12 C13 C14 C16 179.7(2) . .
C13 C14 C16 O2 -89.3(4) . .
C13 C14 C16 O1 89.2(4) . .
C10 C9 C17 C18 169.5(5) . .
C10' C9 C17 C18 -157.6(5) . .
C22' C9 C17 C18 32.5(6) . .
C22 C9 C17 C18 -17.3(7) . .
C9 C17 C18 C27 178.9(3) . .
N12 C8 C19 N11 0.4(5) . .
C11 C12 C21 C22 3.4(11) . .
C21' C12 C21 C22 -77.3(9) . .
C13 C12 C21 C22 176.9(7) . .
C11' C12 C21 C22 30.3(10) . .
C12 C21 C22 C9 2.9(13) . .
C10 C9 C22 C21 -7.3(10) . .
C10' C9 C22 C21 -35.9(10) . .
C22' C9 C22 C21 73.6(9) . .
C17 C9 C22 C21 179.1(7) . .
N22 C24 C25 N21 3.5(6) . .
C17 C18 C27 O3 -178.0(3) . .
C17 C18 C27 O4 1.7(5) . .
C17 C18 C27 Cd1 177.2(9) . 3_445
C10 C9 C10' C11' -75.9(16) . .
C22' C9 C10' C11' -8.4(5) . .
C17 C9 C10' C11' -178.8(4) . .
C22 C9 C10' C11' 36.6(5) . .
C9 C10' C11' C12 -4.0(5) . .
C11 C12 C11' C10' 79.9(16) . .
C21' C12 C11' C10' 13.5(7) . .
C21 C12 C11' C10' -31.7(7) . .
C13 C12 C11' C10' -177.5(3) . .
C11 C12 C21' C22' -34.3(8) . .
C21 C12 C21' C22' 81.5(9) . .
C13 C12 C21' C22' -179.3(5) . .
C11' C12 C21' C22' -10.3(9) . .
C12 C21' C22' C9 -2.2(11) . .
C10 C9 C22' C21' 38.0(8) . .
C10' C9 C22' C21' 11.8(9) . .
C17 C9 C22' C21' -177.9(6) . .
C22 C9 C22' C21' -76.5(8) . .
N22 C24' C25' N21 -4.0(7) . .
N12 C7 N11 C19 0.8(4) . .
N12 C7 N11 C6 177.1(3) . .
C8 C19 N11 C7 -0.7(5) . .
C8 C19 N11 C6 -177.1(4) . .
C5 C6 N11 C7 40.4(6) . .
C1 C6 N11 C7 -141.5(4) . .
C5 C6 N11 C19 -144.0(4) . .
C1 C6 N11 C19 34.2(6) . .
N11 C7 N12 C8 -0.5(4) . .
N11 C7 N12 Cd1 169.6(2) . .
C19 C8 N12 C7 0.1(4) . .
C19 C8 N12 Cd1 -172.0(3) . .
O3 Cd1 N12 C7 160.4(2) 3 .
N22 Cd1 N12 C7 -25.2(3) 6_575 .
O1 Cd1 N12 C7 73.0(3) 1_565 .
O2 Cd1 N12 C7 -123.4(3) . .
O4 Cd1 N12 C7 155.1(3) 3 .
C27 Cd1 N12 C7 156.7(3) 3 .
O3 Cd1 N12 C8 -30.5(3) 3 .
N22 Cd1 N12 C8 143.9(2) 6_575 .
O1 Cd1 N12 C8 -117.9(3) 1_565 .
O2 Cd1 N12 C8 45.7(3) . .
O4 Cd1 N12 C8 -35.8(3) 3 .
C27 Cd1 N12 C8 -34.1(3) 3 .
N22 C23 N21 C25' -24.8(4) . .
N22 C23 N21 C2 -178.0(2) . .
N22 C23 N21 C25 22.0(4) . .
C24' C25' N21 C23 16.1(5) . .
C24' C25' N21 C2 170.7(4) . .
C24' C25' N21 C25 -76.3(5) . .
C1 C2 N21 C23 0.5(4) . .
C3 C2 N21 C23 -179.8(2) . .
C1 C2 N21 C25' -148.4(4) . .
C3 C2 N21 C25' 31.3(5) . .
C1 C2 N21 C25 155.6(4) . .
C3 C2 N21 C25 -24.7(5) . .
C24 C25 N21 C23 -14.6(5) . .
C24 C25 N21 C25' 84.6(6) . .
C24 C25 N21 C2 -174.4(4) . .
N21 C23 N22 C24' 21.4(4) . .
N21 C23 N22 C24 -20.6(4) . .
N21 C23 N22 Cd1 -178.48(16) . 6_576
C25' C24' N22 C23 -9.8(6) . .
C25' C24' N22 C24 91.7(7) . .
C25' C24' N22 Cd1 -167.1(4) . 6_576
C25 C24 N22 C23 9.4(6) . .
C25 C24 N22 C24' -79.6(6) . .
C25 C24 N22 Cd1 166.0(4) . 6_576
O2 C16 O1 Cd1 -175.6(2) . 1_545
C14 C16 O1 Cd1 5.9(5) . 1_545
O1 C16 O2 Cd1 177.4(2) . .
C14 C16 O2 Cd1 -4.2(5) . .
O3 Cd1 O2 C16 -150.7(4) 3 .
N22 Cd1 O2 C16 -38.8(4) 6_575 .
O1 Cd1 O2 C16 167.6(3) 1_565 .
N12 Cd1 O2 C16 62.5(4) . .
O4 Cd1 O2 C16 154.1(4) 3 .
C27 Cd1 O2 C16 -177.7(4) 3 .
O4 C27 O3 Cd1 1.2(3) . 3_445
C18 C27 O3 Cd1 -179.05(19) . 3_445
O3 C27 O4 Cd1 -1.1(3) . 3_445
C18 C27 O4 Cd1 179.2(2) . 3_445
