#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/28/2232866.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_2232866
loop_
_publ_author_name
'Guo, Jian-Hua'
_publ_section_title
;
 Di-μ-acetato-κ⁴O:O-bis{(acetato-κ²O,O')bis[3-(1H-imidazol-1-yl-κN³)-1-phenylpropan-1-one]cadmium}
 tetrahydrate
;
_journal_coeditor_code           MW2039
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1884
_journal_paper_doi               10.1107/S1600536811050021
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C2 H3 O2)4 (C12 H12 N2 O)4], 4H2 O'
_chemical_formula_moiety         'C56 H60 Cd2 N8 O12, 4(H2 O)'
_chemical_formula_sum            'C56 H68 Cd2 N8 O16'
_chemical_formula_weight         1333.98
_chemical_name_systematic
;
Di-μ-acetato-κ⁴O:O-bis{(acetato-
κ²O,O')bis[3-(1H-imidazol-1-yl-
κN³)-1-phenylpropan-1-one]cadmium} tetrahydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.818(3)
_cell_length_b                   10.6490(17)
_cell_length_c                   15.864(3)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.57
_cell_volume                     2946.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT Bruker, (2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17422
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8571
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0309
_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)+(0.0307P)²+1.0868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4666
_reflns_number_total             6806
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        2946.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232866
_cod_database_fobs_code          2232866
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_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_symmetry_multiplicity
Cd Cd1 0.421249(10) 0.990415(18) 1.052021(12) 0.03958(7) Uani d U 1 1
O O1 0.08650(12) 0.52281(17) 0.69389(16) 0.0617(6) Uani d . 1 1
O O2 0.09479(14) 1.4665(2) 1.14769(16) 0.0664(6) Uani d . 1 1
O O3 0.50729(12) 0.9464(2) 1.20070(14) 0.0602(5) Uani d U 1 1
O O4 0.41427(12) 0.80882(18) 1.14306(14) 0.0577(5) Uani d . 1 1
O O5 0.51810(10) 0.86982(17) 1.00202(13) 0.0477(5) Uani d . 1 1
O O6 0.62749(11) 0.76847(17) 1.04134(15) 0.0548(5) Uani d . 1 1
O O7 0.37028(13) 0.5542(2) 0.13904(16) 0.0776(7) Uani d . 1 1
H H7A 0.4013 0.5150 0.1847 0.116 Uiso d R 1 1
H H7B 0.3785 0.6323 0.1363 0.116 Uiso d R 1 1
O O8 0.69937(13) 0.5343(2) 0.04085(17) 0.0788(7) Uani d . 1 1
H H8A 0.6793 0.5019 -0.0118 0.118 Uiso d R 1 1
H H8B 0.6753 0.5955 0.0522 0.118 Uiso d R 1 1
N N1 0.33866(12) 0.9077(2) 0.92267(14) 0.0397(5) Uani d . 1 1
N N2 0.25575(12) 0.7856(2) 0.82184(15) 0.0411(5) Uani d . 1 1
N N3 0.33891(13) 1.0771(2) 1.11710(16) 0.0458(5) Uani d . 1 1
N N4 0.26263(13) 1.2047(2) 1.15386(16) 0.0478(6) Uani d . 1 1
C C1 -0.07134(16) 0.5507(3) 0.6383(2) 0.0521(7) Uani d . 1 1
H H1 -0.0525 0.4736 0.6285 0.062 Uiso calc R 1 1
C C2 -0.14918(18) 0.5682(3) 0.6113(2) 0.0621(9) Uani d . 1 1
H H2 -0.1825 0.5029 0.5833 0.075 Uiso calc R 1 1
C C3 -0.17788(17) 0.6812(3) 0.6253(2) 0.0575(8) Uani d . 1 1
H H3 -0.2305 0.6925 0.6070 0.069 Uiso calc R 1 1
C C4 -0.12871(17) 0.7779(3) 0.6664(2) 0.0585(8) Uani d . 1 1
H H4 -0.1482 0.8548 0.6754 0.070 Uiso calc R 1 1
C C5 -0.05019(16) 0.7610(3) 0.6943(2) 0.0506(7) Uani d . 1 1
H H5 -0.0171 0.8264 0.7228 0.061 Uiso calc R 1 1
C C6 -0.02075(15) 0.6472(2) 0.68013(18) 0.0404(6) Uani d . 1 1
C C7 0.06321(15) 0.6234(2) 0.70880(18) 0.0412(6) Uani d . 1 1
C C8 0.11922(14) 0.7264(2) 0.75563(18) 0.0421(6) Uani d . 1 1
H H8A' 0.1106 0.7533 0.8094 0.051 Uiso calc R 1 1
H H8B' 0.1104 0.7979 0.7151 0.051 Uiso calc R 1 1
C C9 0.20162(15) 0.6829(2) 0.7829(2) 0.0460(7) Uani d . 1 1
H H9A 0.2116 0.6157 0.8271 0.055 Uiso calc R 1 1
H H9B 0.2092 0.6499 0.7299 0.055 Uiso calc R 1 1
C C10 0.27050(18) 0.8835(3) 0.77606(19) 0.0588(8) Uani d . 1 1
H H10 0.2492 0.8969 0.7136 0.071 Uiso calc R 1 1
C C11 0.32162(17) 0.9573(3) 0.8380(2) 0.0535(8) Uani d . 1 1
H H11 0.3423 1.0308 0.8253 0.064 Uiso calc R 1 1
C C12 0.29864(15) 0.8039(3) 0.91023(18) 0.0435(6) Uani d . 1 1
H H12 0.2998 0.7497 0.9567 0.052 Uiso calc R 1 1
C C13 0.2737(2) 1.1008(3) 1.2069(3) 0.0884(14) Uani d . 1 1
H H13 0.2532 1.0861 1.2511 0.106 Uiso calc R 1 1
C C14 0.3193(2) 1.0238(3) 1.1839(3) 0.0791(12) Uani d . 1 1
H H14 0.3355 0.9452 1.2095 0.095 Uiso calc R 1 1
C C15 0.30280(15) 1.1856(3) 1.10107(19) 0.0456(7) Uani d . 1 1
H H15 0.3050 1.2428 1.0578 0.055 Uiso calc R 1 1
C C16 0.21135(17) 1.3088(3) 1.1499(2) 0.0533(7) Uani d . 1 1
H H16A 0.2235 1.3793 1.1189 0.064 Uiso calc R 1 1
H H16B 0.2189 1.3352 1.2112 0.064 Uiso calc R 1 1
C C17 0.12822(16) 1.2713(3) 1.1001(2) 0.0529(7) Uani d . 1 1
H H17A 0.1193 1.2571 1.0366 0.063 Uiso calc R 1 1
H H17B 0.1188 1.1928 1.1252 0.063 Uiso calc R 1 1
C C18 0.07216(17) 1.3690(3) 1.10664(19) 0.0496(7) Uani d . 1 1
C C19 -0.01133(18) 1.3416(3) 1.0617(2) 0.0528(8) Uani d . 1 1
C C20 -0.03927(19) 1.2307(4) 1.0159(2) 0.0643(9) Uani d . 1 1
H H20 -0.0052 1.1694 1.0127 0.077 Uiso calc R 1 1
C C21 -0.1179(2) 1.2100(4) 0.9745(2) 0.0803(11) Uani d . 1 1
H H21 -0.1363 1.1349 0.9442 0.096 Uiso calc R 1 1
C C22 -0.1684(2) 1.3016(6) 0.9789(3) 0.0948(15) Uani d . 1 1
H H22 -0.2209 1.2887 0.9508 0.114 Uiso calc R 1 1
C C23 -0.1412(3) 1.4115(5) 1.0246(3) 0.0941(15) Uani d . 1 1
H H23 -0.1755 1.4725 1.0278 0.113 Uiso calc R 1 1
C C24 -0.0635(2) 1.4325(4) 1.0659(2) 0.0701(10) Uani d . 1 1
H H24 -0.0456 1.5074 1.0967 0.084 Uiso calc R 1 1
C C25 0.4710(2) 0.8497(3) 1.2087(2) 0.0580(8) Uani d . 1 1
C C26 0.4947(2) 0.7839(4) 1.2998(2) 0.0951(13) Uani d . 1 1
H H26A 0.4505 0.7716 1.3152 0.143 Uiso calc R 1 1
H H26B 0.5316 0.8344 1.3456 0.143 Uiso calc R 1 1
H H26C 0.5170 0.7040 1.2962 0.143 Uiso calc R 1 1
C C27 0.55988(16) 0.7733(2) 1.03291(19) 0.0414(6) Uani d . 1 1
C C28 0.5239(2) 0.6615(3) 1.0586(3) 0.0913(14) Uani d . 1 1
H H28A 0.5395 0.5864 1.0368 0.137 Uiso calc R 1 1
H H28B 0.4691 0.6690 1.0319 0.137 Uiso calc R 1 1
H H28C 0.5402 0.6574 1.1236 0.137 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Cd1 N1 3_677 . 100.91(7)
O5 Cd1 N3 3_677 . 115.03(7)
N1 Cd1 N3 . . 102.24(8)
O5 Cd1 O3 3_677 . 105.01(8)
N1 Cd1 O3 . . 145.14(8)
N3 Cd1 O3 . . 87.54(8)
O5 Cd1 O4 3_677 . 154.40(7)
N1 Cd1 O4 . . 93.31(8)
N3 Cd1 O4 . . 82.00(7)
O3 Cd1 O4 . . 54.55(8)
O5 Cd1 O5 3_677 . 72.10(7)
N1 Cd1 O5 . . 81.39(7)
N3 Cd1 O5 . . 170.77(7)
O3 Cd1 O5 . . 84.80(7)
O4 Cd1 O5 . . 89.35(6)
O5 Cd1 C25 3_677 . 131.37(9)
N1 Cd1 C25 . . 119.91(10)
N3 Cd1 C25 . . 82.74(8)
O3 Cd1 C25 . . 27.40(9)
O4 Cd1 C25 . . 27.21(8)
O5 Cd1 C25 . . 88.09(8)
C25 O3 Cd1 . . 93.93(19)
C25 O4 Cd1 . . 89.92(19)
C27 O5 Cd1 . 3_677 110.77(16)
C27 O5 Cd1 . . 133.36(17)
Cd1 O5 Cd1 3_677 . 107.90(7)
H7A O7 H7B . . 116.4
H8A O8 H8B . . 116.3
C12 N1 C11 . . 105.6(2)
C12 N1 Cd1 . . 129.21(18)
C11 N1 Cd1 . . 125.20(18)
C12 N2 C10 . . 106.5(2)
C12 N2 C9 . . 126.8(2)
C10 N2 C9 . . 126.7(2)
C15 N3 C14 . . 104.1(2)
C15 N3 Cd1 . . 129.63(18)
C14 N3 Cd1 . . 126.21(19)
C15 N4 C13 . . 105.9(2)
C15 N4 C16 . . 127.6(2)
C13 N4 C16 . . 126.3(2)
C2 C1 C6 . . 120.5(3)
C2 C1 H1 . . 119.7
C6 C1 H1 . . 119.7
C3 C2 C1 . . 120.4(3)
C3 C2 H2 . . 119.8
C1 C2 H2 . . 119.8
C2 C3 C4 . . 119.9(3)
C2 C3 H3 . . 120.1
C4 C3 H3 . . 120.1
C3 C4 C5 . . 120.2(3)
C3 C4 H4 . . 119.9
C5 C4 H4 . . 119.9
C4 C5 C6 . . 120.3(3)
C4 C5 H5 . . 119.9
C6 C5 H5 . . 119.9
C5 C6 C1 . . 118.7(3)
C5 C6 C7 . . 122.7(2)
C1 C6 C7 . . 118.5(2)
O1 C7 C6 . . 120.6(2)
O1 C7 C8 . . 120.0(2)
C6 C7 C8 . . 119.4(2)
C7 C8 C9 . . 111.6(2)
C7 C8 H8A' . . 109.3
C9 C8 H8A' . . 109.3
C7 C8 H8B' . . 109.3
C9 C8 H8B' . . 109.3
H8A' C8 H8B' . . 108.0
N2 C9 C8 . . 111.5(2)
N2 C9 H9A . . 109.3
C8 C9 H9A . . 109.3
N2 C9 H9B . . 109.3
C8 C9 H9B . . 109.3
H9A C9 H9B . . 108.0
C11 C10 N2 . . 107.0(2)
C11 C10 H10 . . 126.5
N2 C10 H10 . . 126.5
C10 C11 N1 . . 109.5(2)
C10 C11 H11 . . 125.2
N1 C11 H11 . . 125.2
N1 C12 N2 . . 111.5(2)
N1 C12 H12 . . 124.3
N2 C12 H12 . . 124.3
C14 C13 N4 . . 107.2(3)
C14 C13 H13 . . 126.4
N4 C13 H13 . . 126.4
C13 C14 N3 . . 110.2(3)
C13 C14 H14 . . 124.9
N3 C14 H14 . . 124.9
N3 C15 N4 . . 112.6(2)
N3 C15 H15 . . 123.7
N4 C15 H15 . . 123.7
N4 C16 C17 . . 111.1(2)
N4 C16 H16A . . 109.4
C17 C16 H16A . . 109.4
N4 C16 H16B . . 109.4
C17 C16 H16B . . 109.4
H16A C16 H16B . . 108.0
C18 C17 C16 . . 113.1(3)
C18 C17 H17A . . 109.0
C16 C17 H17A . . 109.0
C18 C17 H17B . . 109.0
C16 C17 H17B . . 109.0
H17A C17 H17B . . 107.8
O2 C18 C19 . . 121.2(3)
O2 C18 C17 . . 120.7(3)
C19 C18 C17 . . 118.0(3)
C20 C19 C24 . . 118.8(3)
C20 C19 C18 . . 122.9(3)
C24 C19 C18 . . 118.3(3)
C19 C20 C21 . . 120.7(3)
C19 C20 H20 . . 119.7
C21 C20 H20 . . 119.7
C22 C21 C20 . . 119.5(4)
C22 C21 H21 . . 120.3
C20 C21 H21 . . 120.3
C23 C22 C21 . . 120.2(4)
C23 C22 H22 . . 119.9
C21 C22 H22 . . 119.9
C22 C23 C24 . . 120.5(4)
C22 C23 H23 . . 119.7
C24 C23 H23 . . 119.7
C23 C24 C19 . . 120.3(4)
C23 C24 H24 . . 119.9
C19 C24 H24 . . 119.9
O4 C25 O3 . . 121.3(3)
O4 C25 C26 . . 119.0(3)
O3 C25 C26 . . 119.7(3)
O4 C25 Cd1 . . 62.87(16)
O3 C25 Cd1 . . 58.67(15)
C26 C25 Cd1 . . 173.5(2)
C25 C26 H26A . . 109.5
C25 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C25 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
O6 C27 O5 . . 122.6(2)
O6 C27 C28 . . 119.4(3)
O5 C27 C28 . . 118.0(3)
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
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 O5 3_677 2.2331(18) y
Cd1 N1 . 2.238(2) y
Cd1 N3 . 2.349(2) y
Cd1 O3 . 2.354(2) y
Cd1 O4 . 2.446(2) y
Cd1 O5 . 2.5855(18) y
Cd1 C25 . 2.749(3) ?
O1 C7 . 1.214(3) ?
O2 C18 . 1.215(3) ?
O3 C25 . 1.268(4) ?
O4 C25 . 1.257(4) ?
O5 C27 . 1.275(3) ?
O5 Cd1 3_677 2.2331(18) ?
O6 C27 . 1.229(3) ?
O7 H7A . 0.8500 ?
O7 H7B . 0.8499 ?
O8 H8A . 0.8500 ?
O8 H8B . 0.8500 ?
N1 C12 . 1.311(3) ?
N1 C11 . 1.364(3) ?
N2 C12 . 1.344(3) ?
N2 C10 . 1.358(3) ?
N2 C9 . 1.464(3) ?
N3 C15 . 1.316(3) ?
N3 C14 . 1.369(4) ?
N4 C15 . 1.338(3) ?
N4 C13 . 1.359(4) ?
N4 C16 . 1.455(3) ?
C1 C2 . 1.376(4) ?
C1 C6 . 1.388(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.371(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.374(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.386(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.492(4) ?
C7 C8 . 1.509(3) ?
C8 C9 . 1.518(3) ?
C8 H8A' . 0.9700 ?
C8 H8B' . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.342(4) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.334(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.517(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.512(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.490(4) ?
C19 C20 . 1.382(5) ?
C19 C24 . 1.398(4) ?
C20 C21 . 1.393(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.382(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.371(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.379(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.514(4) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.499(4) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
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
O7 H7A O3 2_646 0.85 2.11 2.949(3) 169
O7 H7B O4 1_554 0.85 1.99 2.829(3) 171
O8 H8B O6 1_554 0.85 2.03 2.838(3) 159
O8 H8A O7 3_665 0.85 1.97 2.818(3) 174
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_4
_geom_torsion
O5 Cd1 O3 C25 3_677 . -165.80(17)
N1 Cd1 O3 C25 . . -29.1(2)
N3 Cd1 O3 C25 . . 78.93(18)
O4 Cd1 O3 C25 . . -3.00(17)
O5 Cd1 O3 C25 . . -95.91(18)
O5 Cd1 O4 C25 3_677 . 44.4(3)
N1 Cd1 O4 C25 . . 168.43(18)
N3 Cd1 O4 C25 . . -89.67(18)
O3 Cd1 O4 C25 . . 3.02(17)
O5 Cd1 O4 C25 . . 87.10(18)
O5 Cd1 O5 C27 3_677 . 144.8(3)
N1 Cd1 O5 C27 . . -110.7(2)
N3 Cd1 O5 C27 . . 3.1(6)
O3 Cd1 O5 C27 . . 37.2(2)
O4 Cd1 O5 C27 . . -17.2(2)
C25 Cd1 O5 C27 . . 10.0(2)
O5 Cd1 O5 Cd1 3_677 3_677 0.0
N1 Cd1 O5 Cd1 . 3_677 104.48(9)
N3 Cd1 O5 Cd1 . 3_677 -141.7(4)
O3 Cd1 O5 Cd1 . 3_677 -107.62(9)
O4 Cd1 O5 Cd1 . 3_677 -162.07(8)
C25 Cd1 O5 Cd1 . 3_677 -134.88(10)
O5 Cd1 N1 C12 3_677 . 164.3(2)
N3 Cd1 N1 C12 . . -76.8(2)
O3 Cd1 N1 C12 . . 26.7(3)
O4 Cd1 N1 C12 . . 5.7(2)
O5 Cd1 N1 C12 . . 94.5(2)
C25 Cd1 N1 C12 . . 11.8(3)
O5 Cd1 N1 C11 3_677 . -13.7(2)
N3 Cd1 N1 C11 . . 105.1(2)
O3 Cd1 N1 C11 . . -151.3(2)
O4 Cd1 N1 C11 . . -172.4(2)
O5 Cd1 N1 C11 . . -83.5(2)
C25 Cd1 N1 C11 . . -166.3(2)
O5 Cd1 N3 C15 3_677 . 25.8(3)
N1 Cd1 N3 C15 . . -82.6(2)
O3 Cd1 N3 C15 . . 131.2(2)
O4 Cd1 N3 C15 . . -174.2(3)
O5 Cd1 N3 C15 . . 165.2(3)
C25 Cd1 N3 C15 . . 158.3(3)
O5 Cd1 N3 C14 3_677 . -152.5(3)
N1 Cd1 N3 C14 . . 99.1(3)
O3 Cd1 N3 C14 . . -47.1(3)
O4 Cd1 N3 C14 . . 7.5(3)
O5 Cd1 N3 C14 . . -13.1(6)
C25 Cd1 N3 C14 . . -20.0(3)
C6 C1 C2 C3 . . 0.0(5)
C1 C2 C3 C4 . . 0.2(5)
C2 C3 C4 C5 . . -0.5(5)
C3 C4 C5 C6 . . 0.8(5)
C4 C5 C6 C1 . . -0.6(4)
C4 C5 C6 C7 . . -179.9(3)
C2 C1 C6 C5 . . 0.2(4)
C2 C1 C6 C7 . . 179.6(3)
C5 C6 C7 O1 . . -179.0(3)
C1 C6 C7 O1 . . 1.7(4)
C5 C6 C7 C8 . . 0.2(4)
C1 C6 C7 C8 . . -179.1(3)
O1 C7 C8 C9 . . -3.1(4)
C6 C7 C8 C9 . . 177.7(2)
C12 N2 C9 C8 . . 104.2(3)
C10 N2 C9 C8 . . -73.3(4)
C7 C8 C9 N2 . . 175.6(2)
C12 N2 C10 C11 . . 0.1(3)
C9 N2 C10 C11 . . 178.0(3)
N2 C10 C11 N1 . . -0.7(4)
C12 N1 C11 C10 . . 1.1(3)
Cd1 N1 C11 C10 . . 179.5(2)
C11 N1 C12 N2 . . -1.1(3)
Cd1 N1 C12 N2 . . -179.42(16)
C10 N2 C12 N1 . . 0.6(3)
C9 N2 C12 N1 . . -177.3(2)
C15 N4 C13 C14 . . -0.3(4)
C16 N4 C13 C14 . . 174.2(3)
N4 C13 C14 N3 . . 0.7(5)
C15 N3 C14 C13 . . -0.9(4)
Cd1 N3 C14 C13 . . 177.8(3)
C14 N3 C15 N4 . . 0.7(4)
Cd1 N3 C15 N4 . . -177.87(18)
C13 N4 C15 N3 . . -0.3(4)
C16 N4 C15 N3 . . -174.7(3)
C15 N4 C16 C17 . . 100.1(3)
C13 N4 C16 C17 . . -73.3(4)
N4 C16 C17 C18 . . 171.1(2)
C16 C17 C18 O2 . . 0.8(4)
C16 C17 C18 C19 . . -178.9(2)
O2 C18 C19 C20 . . -178.7(3)
C17 C18 C19 C20 . . 1.0(4)
O2 C18 C19 C24 . . 1.5(4)
C17 C18 C19 C24 . . -178.7(3)
C24 C19 C20 C21 . . 0.1(5)
C18 C19 C20 C21 . . -179.6(3)
C19 C20 C21 C22 . . 0.4(5)
C20 C21 C22 C23 . . -0.8(6)
C21 C22 C23 C24 . . 0.7(6)
C22 C23 C24 C19 . . -0.1(5)
C20 C19 C24 C23 . . -0.3(5)
C18 C19 C24 C23 . . 179.5(3)
Cd1 O4 C25 O3 . . -5.3(3)
Cd1 O4 C25 C26 . . 172.9(3)
Cd1 O3 C25 O4 . . 5.6(3)
Cd1 O3 C25 C26 . . -172.7(3)
O5 Cd1 C25 O4 3_677 . -156.24(15)
N1 Cd1 C25 O4 . . -13.4(2)
N3 Cd1 C25 O4 . . 86.62(18)
O3 Cd1 C25 O4 . . -174.6(3)
O5 Cd1 C25 O4 . . -92.28(17)
O5 Cd1 C25 O3 3_677 . 18.4(2)
N1 Cd1 C25 O3 . . 161.30(16)
N3 Cd1 C25 O3 . . -98.73(18)
O4 Cd1 C25 O3 . . 174.6(3)
O5 Cd1 C25 O3 . . 82.37(17)
O5 Cd1 C25 C26 3_677 . 95(2)
N1 Cd1 C25 C26 . . -122(2)
N3 Cd1 C25 C26 . . -22(2)
O3 Cd1 C25 C26 . . 77(2)
O4 Cd1 C25 C26 . . -108(2)
O5 Cd1 C25 C26 . . 159(2)
Cd1 O5 C27 O6 3_677 . 8.6(3)
Cd1 O5 C27 O6 . . -135.5(2)
Cd1 O5 C27 C28 3_677 . -170.7(2)
Cd1 O5 C27 C28 . . 45.2(4)
