#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/83/1518316.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_1518316
loop_
_publ_author_name
'Ran, Yungen'
'Xie, Jixing'
'Mu, Yajuan'
'Zhang, Linfen'
'Han, Bo'
_publ_section_title
;
 A series of 2D Cd(II) coordination polymers constructed from
 dicarboxylate acids and a flexible imidazole-based ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              17
_journal_page_last               27
_journal_paper_doi               10.1016/j.ica.2014.09.025
_journal_volume                  425
_journal_year                    2015
_chemical_formula_moiety         'C56 H66 Cd2 N8 O11'
_chemical_formula_sum            'C56 H66 Cd2 N8 O11'
_chemical_formula_weight         1251.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 101.230(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.690(3)
_cell_length_b                   9.0941(14)
_cell_length_c                   21.264(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2976.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18391
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                4719
_reflns_number_total             7213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif-data.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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        2975.9(8)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1518316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cd1 Cd 0.7500 1.111324(18) 0.2500 0.04044(5) Uani 1 2 d S
Cd2 Cd 0.2500 1.78679(2) 0.2500 0.04660(5) Uani 1 2 d S
N1 N 0.84966(9) 0.93843(15) 0.29047(6) 0.0430(4) Uani 1 1 d .
N2 N 0.91126(9) 0.74471(16) 0.34020(7) 0.0467(4) Uani 1 1 d .
N3 N 0.79808(10) 1.04614(16) 0.68658(7) 0.0539(5) Uani 1 1 d .
N4 N 0.85545(10) 0.85589(16) 0.64732(7) 0.0539(5) Uani 1 1 d .
C1 C 0.63802(11) 1.27293(18) 0.30370(9) 0.0468(5) Uani 1 1 d .
C2 C 0.57448(11) 1.34673(19) 0.33775(8) 0.0442(5) Uani 1 1 d .
C3 C 0.51425(10) 1.44573(18) 0.30582(8) 0.0434(5) Uani 1 1 d .
H3 H 0.5149 1.4706 0.2635 0.052 Uiso 1 1 calc R
C4 C 0.45296(11) 1.50800(19) 0.33657(9) 0.0473(5) Uani 1 1 d .
C5 C 0.38538(11) 1.6093(2) 0.30115(10) 0.0510(5) Uani 1 1 d .
C6 C 0.45430(13) 1.4726(3) 0.39935(10) 0.0678(7) Uani 1 1 d .
H6 H 0.4135 1.5151 0.4201 0.081 Uiso 1 1 calc R
C7 C 0.51379(15) 1.3768(3) 0.43242(11) 0.0786(8) Uani 1 1 d .
H7 H 0.5142 1.3563 0.4753 0.094 Uiso 1 1 calc R
C8 C 0.57310(13) 1.3111(2) 0.40143(10) 0.0620(6) Uani 1 1 d .
H8 H 0.6123 1.2427 0.4230 0.074 Uiso 1 1 calc R
C9 C 0.92483(12) 0.9066(2) 0.26882(9) 0.0554(6) Uani 1 1 d .
H9 H 0.9457 0.9599 0.2377 0.067 Uiso 1 1 calc R
C10 C 0.96287(12) 0.7898(2) 0.29863(9) 0.0563(6) Uani 1 1 d .
H10 H 1.0144 0.7466 0.2927 0.068 Uiso 1 1 calc R
C11 C 0.84312(11) 0.83898(19) 0.33342(8) 0.0438(5) Uani 1 1 d .
C12 C 0.77026(13) 0.8309(2) 0.36804(10) 0.0699(7) Uani 1 1 d .
H12A H 0.7341 0.9162 0.3582 0.105 Uiso 1 1 calc R
H12B H 0.7927 0.8271 0.4134 0.105 Uiso 1 1 calc R
H12C H 0.7366 0.7440 0.3551 0.105 Uiso 1 1 calc R
C13 C 0.92531(14) 0.6094(2) 0.37980(9) 0.0586(6) Uani 1 1 d .
H13A H 0.9820 0.5696 0.3777 0.070 Uiso 1 1 calc R
H13B H 0.8822 0.5370 0.3614 0.070 Uiso 1 1 calc R
C14 C 0.92027(11) 0.63091(18) 0.44879(8) 0.0447(5) Uani 1 1 d .
C15 C 0.85430(12) 0.5668(2) 0.47388(9) 0.0520(6) Uani 1 1 d .
C16 C 0.78615(15) 0.4715(3) 0.43496(12) 0.0850(9) Uani 1 1 d .
H16A H 0.7856 0.4866 0.3902 0.127 Uiso 1 1 calc R
H16B H 0.7303 0.4965 0.4441 0.127 Uiso 1 1 calc R
H16C H 0.7988 0.3702 0.4456 0.127 Uiso 1 1 calc R
C17 C 0.85001(12) 0.5941(2) 0.53935(10) 0.0576(6) Uani 1 1 d .
C18 C 0.77509(16) 0.5313(3) 0.56811(13) 0.1013(10) Uani 1 1 d .
H18A H 0.7973 0.4584 0.5997 0.152 Uiso 1 1 calc R
H18B H 0.7328 0.4871 0.5347 0.152 Uiso 1 1 calc R
H18C H 0.7483 0.6091 0.5879 0.152 Uiso 1 1 calc R
C19 C 0.91212(13) 0.68420(19) 0.57696(9) 0.0513(5) Uani 1 1 d .
C20 C 0.98059(12) 0.74518(19) 0.55179(9) 0.0484(5) Uani 1 1 d .
C21 C 1.04568(17) 0.8404(3) 0.59256(11) 0.0802(8) Uani 1 1 d .
H21A H 1.0978 0.7852 0.6075 0.120 Uiso 1 1 calc R
H21B H 1.0227 0.8746 0.6286 0.120 Uiso 1 1 calc R
H21C H 1.0586 0.9231 0.5680 0.120 Uiso 1 1 calc R
C22 C 0.98444(11) 0.71775(18) 0.48728(9) 0.0465(5) Uani 1 1 d .
C23 C 1.05846(13) 0.7801(2) 0.45953(10) 0.0652(7) Uani 1 1 d .
H23A H 1.0697 0.7169 0.4259 0.098 Uiso 1 1 calc R
H23B H 1.1096 0.7866 0.4926 0.098 Uiso 1 1 calc R
H23C H 1.0431 0.8763 0.4425 0.098 Uiso 1 1 calc R
C24 C 0.90511(14) 0.7193(2) 0.64423(10) 0.0668(6) Uani 1 1 d .
H24A H 0.8766 0.6387 0.6617 0.080 Uiso 1 1 calc R
H24B H 0.9629 0.7302 0.6702 0.080 Uiso 1 1 calc R
C25 C 0.81205(15) 0.9363(2) 0.59590(10) 0.0720(7) Uani 1 1 d .
H25 H 0.8081 0.9145 0.5527 0.086 Uiso 1 1 calc R
C26 C 0.77649(14) 1.0528(2) 0.62053(10) 0.0699(7) Uani 1 1 d .
H26 H 0.7430 1.1257 0.5969 0.084 Uiso 1 1 calc R
C27 C 0.84470(12) 0.9259(2) 0.70083(9) 0.0508(5) Uani 1 1 d .
C28 C 0.88037(15) 0.8735(3) 0.76569(10) 0.0766(8) Uani 1 1 d .
H28A H 0.8729 0.9479 0.7962 0.115 Uiso 1 1 calc R
H28B H 0.9411 0.8527 0.7694 0.115 Uiso 1 1 calc R
H28C H 0.8505 0.7857 0.7740 0.115 Uiso 1 1 calc R
O1 O 0.68964(9) 1.18056(14) 0.33480(7) 0.0608(4) Uani 1 1 d .
O2 O 0.63717(9) 1.30315(14) 0.24648(6) 0.0585(4) Uani 1 1 d .
O3 O 0.34725(9) 1.69447(16) 0.33396(7) 0.0751(5) Uani 1 1 d .
O4 O 0.36669(8) 1.60797(16) 0.24175(7) 0.0625(4) Uani 1 1 d .
O5 O 0.7500 0.5604(3) 0.2500 0.1308(14) Uani 1 2 d SG
H5A H 0.7694 0.4733 0.2561 0.196 Uiso 0.50 1 d PG
H5B H 0.7682 0.5984 0.2185 0.196 Uiso 0.50 1 d PG
O6 O 0.4783(5) 0.8695(5) 0.4288(2) 0.494(5) Uani 1 1 d G
H6A H 0.5318 0.8894 0.4416 0.741 Uiso 1 1 d G
H6B H 0.4576 0.9234 0.3968 0.741 Uiso 1 1 d G
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
N1 Cd1 N1 92.11(7) 2_655 .
N1 Cd1 O1 104.67(5) 2_655 2_655
N1 Cd1 O1 97.45(5) . 2_655
N1 Cd1 O1 97.45(5) 2_655 .
N1 Cd1 O1 104.67(5) . .
O1 Cd1 O1 147.97(7) 2_655 .
N1 Cd1 O2 159.53(5) 2_655 2_655
N1 Cd1 O2 92.35(5) . 2_655
O1 Cd1 O2 54.93(4) 2_655 2_655
O1 Cd1 O2 100.71(5) . 2_655
N1 Cd1 O2 92.35(5) 2_655 .
N1 Cd1 O2 159.53(5) . .
O1 Cd1 O2 100.71(5) 2_655 .
O1 Cd1 O2 54.93(4) . .
O2 Cd1 O2 90.42(6) 2_655 .
N1 Cd1 C1 132.29(5) 2_655 2_655
N1 Cd1 C1 94.61(5) . 2_655
O1 Cd1 C1 27.63(5) 2_655 2_655
O1 Cd1 C1 125.91(5) . 2_655
O2 Cd1 C1 27.32(5) 2_655 2_655
O2 Cd1 C1 97.10(5) . 2_655
N1 Cd1 C1 94.61(5) 2_655 .
N1 Cd1 C1 132.29(5) . .
O1 Cd1 C1 125.91(5) 2_655 .
O1 Cd1 C1 27.63(5) . .
O2 Cd1 C1 97.10(5) 2_655 .
O2 Cd1 C1 27.32(5) . .
C1 Cd1 C1 114.26(8) 2_655 .
N3 Cd2 N3 95.36(8) 3_686 4_585
N3 Cd2 O3 117.84(5) 3_686 2
N3 Cd2 O3 91.76(5) 4_585 2
N3 Cd2 O3 91.76(5) 3_686 .
N3 Cd2 O3 117.84(5) 4_585 .
O3 Cd2 O3 136.61(8) 2 .
N3 Cd2 O4 93.55(5) 3_686 2
N3 Cd2 O4 145.18(5) 4_585 2
O3 Cd2 O4 54.63(5) 2 2
O3 Cd2 O4 95.40(5) . 2
N3 Cd2 O4 145.18(5) 3_686 .
N3 Cd2 O4 93.55(5) 4_585 .
O3 Cd2 O4 95.40(5) 2 .
O3 Cd2 O4 54.63(5) . .
O4 Cd2 O4 98.06(7) 2 .
N3 Cd2 C5 108.21(6) 3_686 2
N3 Cd2 C5 119.10(6) 4_585 2
O3 Cd2 C5 27.59(6) 2 2
O3 Cd2 C5 116.59(6) . 2
O4 Cd2 C5 27.09(5) 2 2
O4 Cd2 C5 96.45(5) . 2
N3 Cd2 C5 119.10(6) 3_686 .
N3 Cd2 C5 108.21(6) 4_585 .
O3 Cd2 C5 116.59(6) 2 .
O3 Cd2 C5 27.59(6) . .
O4 Cd2 C5 96.45(5) 2 .
O4 Cd2 C5 27.09(5) . .
C5 Cd2 C5 107.22(7) 2 .
C11 N1 C9 106.13(15) . .
C11 N1 Cd1 127.23(12) . .
C9 N1 Cd1 126.24(12) . .
C11 N2 C10 107.12(15) . .
C11 N2 C13 127.72(16) . .
C10 N2 C13 124.93(16) . .
C27 N3 C26 106.62(16) . .
C27 N3 Cd2 131.03(13) . 3_686
C26 N3 Cd2 122.27(12) . 3_686
C27 N4 C25 107.23(16) . .
C27 N4 C24 126.28(15) . .
C25 N4 C24 126.49(17) . .
O2 C1 O1 122.90(18) . .
O2 C1 C2 119.43(15) . .
O1 C1 C2 117.66(17) . .
O2 C1 Cd1 65.92(10) . .
O1 C1 Cd1 57.07(10) . .
C2 C1 Cd1 173.36(13) . .
C3 C2 C8 119.26(17) . .
C3 C2 C1 120.59(16) . .
C8 C2 C1 120.09(16) . .
C2 C3 C4 120.33(17) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C6 C4 C3 118.95(17) . .
C6 C4 C5 120.74(18) . .
C3 C4 C5 120.29(17) . .
O4 C5 O3 121.56(16) . .
O4 C5 C4 120.77(17) . .
O3 C5 C4 117.66(17) . .
O4 C5 Cd2 65.62(10) . .
O3 C5 Cd2 56.10(9) . .
C4 C5 Cd2 172.02(14) . .
C7 C6 C4 122.0(2) . .
C7 C6 H6 119.0 . .
C4 C6 H6 119.0 . .
C6 C7 C8 119.2(2) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C7 C8 C2 120.16(19) . .
C7 C8 H8 119.9 . .
C2 C8 H8 119.9 . .
C10 C9 N1 110.20(18) . .
C10 C9 H9 124.9 . .
N1 C9 H9 124.9 . .
C9 C10 N2 106.36(17) . .
C9 C10 H10 126.8 . .
N2 C10 H10 126.8 . .
N1 C11 N2 110.19(16) . .
N1 C11 C12 123.93(16) . .
N2 C11 C12 125.88(16) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 114.67(15) . .
N2 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N2 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C15 C14 C22 121.07(17) . .
C15 C14 C13 120.63(16) . .
C22 C14 C13 118.30(17) . .
C14 C15 C17 118.94(16) . .
C14 C15 C16 122.65(19) . .
C17 C15 C16 118.40(19) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C15 119.93(18) . .
C19 C17 C18 119.5(2) . .
C15 C17 C18 120.54(18) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 C20 120.85(18) . .
C17 C19 C24 120.05(19) . .
C20 C19 C24 119.08(16) . .
C22 C20 C19 118.87(16) . .
C22 C20 C21 121.20(18) . .
C19 C20 C21 119.90(18) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 C14 120.27(17) . .
C20 C22 C23 119.75(16) . .
C14 C22 C23 119.97(17) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C19 111.20(15) . .
N4 C24 H24A 109.4 . .
C19 C24 H24A 109.4 . .
N4 C24 H24B 109.4 . .
C19 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C26 C25 N4 106.62(18) . .
C26 C25 H25 126.7 . .
N4 C25 H25 126.7 . .
C25 C26 N3 108.78(17) . .
C25 C26 H26 125.6 . .
N3 C26 H26 125.6 . .
N3 C27 N4 110.74(15) . .
N3 C27 C28 125.47(18) . .
N4 C27 C28 123.79(18) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C1 O1 Cd1 95.30(12) . .
C1 O2 Cd1 86.75(10) . .
C5 O3 Cd2 96.31(12) . .
C5 O4 Cd2 87.30(11) . .
H5A O5 H5B 109.5 . .
H6A O6 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.2657(14) 2_655
Cd1 N1 2.2657(14) .
Cd1 O1 2.2825(15) 2_655
Cd1 O1 2.2825(15) .
Cd1 O2 2.4762(14) 2_655
Cd1 O2 2.4762(14) .
Cd1 C1 2.7077(19) 2_655
Cd1 C1 2.7077(18) .
Cd2 N3 2.2567(16) 3_686
Cd2 N3 2.2567(16) 4_585
Cd2 O3 2.2715(14) 2
Cd2 O3 2.2715(14) .
Cd2 O4 2.4804(14) 2
Cd2 O4 2.4804(14) .
Cd2 C5 2.7202(17) 2
Cd2 C5 2.7202(17) .
N1 C11 1.303(2) .
N1 C9 1.378(2) .
N2 C11 1.356(2) .
N2 C10 1.372(3) .
N2 C13 1.483(2) .
N3 C27 1.317(2) .
N3 C26 1.380(2) .
N3 Cd2 2.2567(16) 3_686
N4 C27 1.343(2) .
N4 C25 1.380(2) .
N4 C24 1.474(2) .
C1 O2 1.245(2) .
C1 O1 1.261(2) .
C1 C2 1.500(3) .
C2 C3 1.384(2) .
C2 C8 1.397(3) .
C3 C4 1.385(3) .
C3 H3 0.9300 .
C4 C6 1.369(3) .
C4 C5 1.493(2) .
C5 O4 1.240(2) .
C5 O3 1.268(2) .
C6 C7 1.367(3) .
C6 H6 0.9300 .
C7 C8 1.377(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.319(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.477(3) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.497(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.382(3) .
C14 C22 1.409(2) .
C15 C17 1.428(3) .
C15 C16 1.495(3) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C19 1.399(3) .
C17 C18 1.537(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.404(3) .
C19 C24 1.491(3) .
C20 C22 1.407(3) .
C20 C21 1.483(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.512(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.350(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.463(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O5 H5A 0.8500 .
O5 H5B 0.8500 .
O6 H6A 0.8500 .
O6 H6B 0.8500 .
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
N1 Cd1 N1 C11 -61.45(13) 2_655
O1 Cd1 N1 C11 -166.54(14) 2_655
O1 Cd1 N1 C11 36.82(14) .
O2 Cd1 N1 C11 138.54(14) 2_655
O2 Cd1 N1 C11 41.0(2) .
C1 Cd1 N1 C11 165.82(14) 2_655
C1 Cd1 N1 C11 36.73(16) .
N1 Cd1 N1 C9 110.18(15) 2_655
O1 Cd1 N1 C9 5.09(14) 2_655
O1 Cd1 N1 C9 -151.55(13) .
O2 Cd1 N1 C9 -49.84(14) 2_655
O2 Cd1 N1 C9 -147.35(14) .
C1 Cd1 N1 C9 -22.55(14) 2_655
C1 Cd1 N1 C9 -151.64(13) .
N1 Cd1 C1 O2 -86.19(10) 2_655
N1 Cd1 C1 O2 176.73(9) .
O1 Cd1 C1 O2 25.65(12) 2_655
O1 Cd1 C1 O2 176.54(16) .
O2 Cd1 C1 O2 76.99(11) 2_655
C1 Cd1 C1 O2 54.78(9) 2_655
N1 Cd1 C1 O1 97.27(10) 2_655
N1 Cd1 C1 O1 0.19(13) .
O1 Cd1 C1 O1 -150.89(9) 2_655
O2 Cd1 C1 O1 -99.55(10) 2_655
O2 Cd1 C1 O1 -176.54(16) .
C1 Cd1 C1 O1 -121.76(11) 2_655
O2 C1 C2 C3 1.1(2) .
O1 C1 C2 C3 -177.97(15) .
O2 C1 C2 C8 178.28(17) .
O1 C1 C2 C8 -0.8(2) .
C8 C2 C3 C4 -0.4(3) .
C1 C2 C3 C4 176.78(15) .
C2 C3 C4 C6 1.5(3) .
C2 C3 C4 C5 -177.11(15) .
C6 C4 C5 O4 -158.05(19) .
C3 C4 C5 O4 20.5(3) .
C6 C4 C5 O3 20.9(3) .
C3 C4 C5 O3 -160.53(17) .
N3 Cd2 C5 O4 -167.18(10) 3_686
N3 Cd2 C5 O4 -59.99(11) 4_585
O3 Cd2 C5 O4 41.60(12) 2
O3 Cd2 C5 O4 -175.58(18) .
O4 Cd2 C5 O4 95.10(12) 2
C5 Cd2 C5 O4 69.66(10) 2
N3 Cd2 C5 O3 8.39(13) 3_686
N3 Cd2 C5 O3 115.59(12) 4_585
O3 Cd2 C5 O3 -142.82(10) 2
O4 Cd2 C5 O3 -89.32(12) 2
O4 Cd2 C5 O3 175.58(18) .
C5 Cd2 C5 O3 -114.76(13) 2
C3 C4 C6 C7 -0.6(3) .
C5 C4 C6 C7 178.03(19) .
C4 C6 C7 C8 -1.5(3) .
C6 C7 C8 C2 2.6(3) .
C3 C2 C8 C7 -1.7(3) .
C1 C2 C8 C7 -178.86(18) .
C11 N1 C9 C10 -0.2(2) .
Cd1 N1 C9 C10 -173.25(12) .
N1 C9 C10 N2 0.2(2) .
C11 N2 C10 C9 -0.2(2) .
C13 N2 C10 C9 174.65(16) .
C9 N1 C11 N2 0.07(18) .
Cd1 N1 C11 N2 173.04(10) .
C9 N1 C11 C12 -178.76(17) .
Cd1 N1 C11 C12 -5.8(2) .
C10 N2 C11 N1 0.06(19) .
C13 N2 C11 N1 -174.57(15) .
C10 N2 C11 C12 178.86(17) .
C13 N2 C11 C12 4.2(3) .
C11 N2 C13 C14 -53.8(2) .
C10 N2 C13 C14 132.49(19) .
N2 C13 C14 C15 113.88(19) .
N2 C13 C14 C22 -66.2(2) .
C22 C14 C15 C17 2.2(3) .
C13 C14 C15 C17 -177.87(16) .
C22 C14 C15 C16 -178.69(17) .
C13 C14 C15 C16 1.2(3) .
C14 C15 C17 C19 -0.1(3) .
C16 C15 C17 C19 -179.26(18) .
C14 C15 C17 C18 176.93(18) .
C16 C15 C17 C18 -2.2(3) .
C15 C17 C19 C20 -1.9(3) .
C18 C17 C19 C20 -179.01(18) .
C15 C17 C19 C24 176.74(16) .
C18 C17 C19 C24 -0.4(3) .
C17 C19 C20 C22 1.9(3) .
C24 C19 C20 C22 -176.82(16) .
C17 C19 C20 C21 179.99(18) .
C24 C19 C20 C21 1.3(3) .
C19 C20 C22 C14 0.2(2) .
C21 C20 C22 C14 -177.88(17) .
C19 C20 C22 C23 -178.92(16) .
C21 C20 C22 C23 3.0(3) .
C15 C14 C22 C20 -2.3(3) .
C13 C14 C22 C20 177.79(16) .
C15 C14 C22 C23 176.85(16) .
C13 C14 C22 C23 -3.1(2) .
C27 N4 C24 C19 -172.86(18) .
C25 N4 C24 C19 6.5(3) .
C17 C19 C24 N4 -91.6(2) .
C20 C19 C24 N4 87.1(2) .
C27 N4 C25 C26 0.0(2) .
C24 N4 C25 C26 -179.43(19) .
N4 C25 C26 N3 0.5(3) .
C27 N3 C26 C25 -0.9(2) .
Cd2 N3 C26 C25 -177.90(15) 3_686
C26 N3 C27 N4 1.0(2) .
Cd2 N3 C27 N4 177.58(12) 3_686
C26 N3 C27 C28 -178.9(2) .
Cd2 N3 C27 C28 -2.3(3) 3_686
C25 N4 C27 N3 -0.6(2) .
C24 N4 C27 N3 178.82(17) .
C25 N4 C27 C28 179.2(2) .
C24 N4 C27 C28 -1.3(3) .
O2 C1 O1 Cd1 -3.76(18) .
C2 C1 O1 Cd1 175.31(12) .
N1 Cd1 O1 C1 -85.69(10) 2_655
N1 Cd1 O1 C1 -179.86(10) .
O1 Cd1 O1 C1 47.99(9) 2_655
O2 Cd1 O1 C1 84.83(10) 2_655
O2 Cd1 O1 C1 1.94(9) .
C1 Cd1 O1 C1 73.16(13) 2_655
O1 C1 O2 Cd1 3.46(16) .
C2 C1 O2 Cd1 -175.59(14) .
N1 Cd1 O2 C1 95.50(10) 2_655
N1 Cd1 O2 C1 -6.93(19) .
O1 Cd1 O2 C1 -159.09(10) 2_655
O1 Cd1 O2 C1 -1.96(9) .
O2 Cd1 O2 C1 -104.79(10) 2_655
C1 Cd1 O2 C1 -131.36(10) 2_655
O4 C5 O3 Cd2 4.73(19) .
C4 C5 O3 Cd2 -174.20(13) .
N3 Cd2 O3 C5 -172.67(12) 3_686
N3 Cd2 O3 C5 -75.67(12) 4_585
O3 Cd2 O3 C5 51.87(11) 2
O4 Cd2 O3 C5 93.60(12) 2
O4 Cd2 O3 C5 -2.47(10) .
C5 Cd2 O3 C5 75.92(15) 2
O3 C5 O4 Cd2 -4.31(18) .
C4 C5 O4 Cd2 174.59(15) .
N3 Cd2 O4 C5 19.84(15) 3_686
N3 Cd2 O4 C5 124.50(11) 4_585
O3 Cd2 O4 C5 -143.39(11) 2
O3 Cd2 O4 C5 2.51(10) .
O4 Cd2 O4 C5 -88.41(11) 2
C5 Cd2 O4 C5 -115.67(11) 2
