#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/72/2217293.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_2217293
loop_
_publ_author_name
'Guolin Zhang'
'Lihua Ye'
'Yanyan Zhang'
'Wenlong Liu'
_publ_section_title
;Hexaaquacadmium(II)
 bis{[N-(2-oxidobenzylidene)glycyl-<small>L</small>-leucinato]cuprate(II)}
 dihydrate
;
_journal_coeditor_code           SI2059
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536807063635
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (H2 O)6] [Cu (C15 H17 N2 O4)]2, 2H2 O'
_chemical_formula_moiety
'Cd H12 O6 2+, 2(C15 H17 Cu N2 O4 -), 2(H2 O)'
_chemical_formula_sum            'C30 H50 Cd Cu2 N4 O16'
_chemical_formula_weight         962.22
_chemical_name_systematic
;
Hexaaquacadmium(II)
bis{[N-(2-oxidobenzylidene)glycyl-L-leucinato]cuprate(II)} dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.6800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0569(6)
_cell_length_b                   17.4745(14)
_cell_length_c                   15.9430(13)
_cell_measurement_reflns_used    7167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.33
_cell_volume                     1932.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15044
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 3005 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6936
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                6430
_reflns_number_total             6936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217293
_cod_database_fobs_code          2217293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cd Cd1 0.05438(3) 0.678849(13) 0.730726(13) 0.03116(6) Uani d . 1
Cu Cu1 0.14923(5) 0.41364(2) 0.89059(2) 0.03101(9) Uani d . 1
Cu Cu2 0.60569(6) 0.40862(2) 0.62847(2) 0.03172(10) Uani d . 1
C C1 0.0796(5) 0.3718(2) 0.6304(2) 0.0395(8) Uani d U 1
H H1 0.0698 0.4219 0.6102 0.047 Uiso calc R 1
C C2 0.0601(5) 0.3127(2) 0.5729(2) 0.0424(9) Uani d U 1
H H2 0.0361 0.3235 0.5148 0.051 Uiso calc R 1
C C3 0.0753(5) 0.2376(2) 0.5997(2) 0.0448(9) Uani d U 1
H H3 0.0632 0.1978 0.5603 0.054 Uiso calc R 1
C C4 0.1088(5) 0.2223(2) 0.6863(2) 0.0394(8) Uani d U 1
H H4 0.1167 0.1717 0.7047 0.047 Uiso calc R 1
C C5 0.1315(5) 0.2817(2) 0.7474(2) 0.0342(7) Uani d U 1
C C6 0.1140(4) 0.3592(2) 0.7193(2) 0.0318(7) Uani d U 1
C C7 0.1665(4) 0.25880(19) 0.8363(2) 0.0336(7) Uani d U 1
H H7 0.1742 0.2067 0.8483 0.040 Uiso calc R 1
C C8 0.2178(5) 0.27673(18) 0.9874(2) 0.0326(7) Uani d U 1
H H8A 0.3478 0.2569 1.0036 0.039 Uiso calc R 1
H H8B 0.1283 0.2355 0.9921 0.039 Uiso calc R 1
C C9 0.1871(4) 0.34199(18) 1.0471(2) 0.0290(7) Uani d U 1
C C10 0.1302(5) 0.47934(18) 1.0534(2) 0.0309(7) Uani d U 1
H H10 0.0151 0.4695 1.0780 0.037 Uiso calc R 1
C C11 0.2893(5) 0.5061(2) 1.1262(2) 0.0360(8) Uani d U 1
H H11A 0.2568 0.5572 1.1426 0.043 Uiso calc R 1
H H11B 0.2880 0.4729 1.1748 0.043 Uiso calc R 1
C C12 0.4951(5) 0.5080(2) 1.1086(2) 0.0398(8) Uani d U 1
H H12 0.5295 0.4556 1.0954 0.048 Uiso calc R 1
C C13 0.5223(5) 0.5579(2) 1.0346(2) 0.0514(10) Uani d U 1
H H13A 0.6571 0.5612 1.0325 0.077 Uiso calc R 1
H H13B 0.4730 0.6082 1.0418 0.077 Uiso calc R 1
H H13C 0.4542 0.5360 0.9824 0.077 Uiso calc R 1
C C14 0.6328(6) 0.5326(3) 1.1889(3) 0.0626(11) Uani d U 1
H H14A 0.5961 0.5821 1.2063 0.094 Uiso calc R 1
H H14B 0.7617 0.5348 1.1776 0.094 Uiso calc R 1
H H14C 0.6278 0.4962 1.2336 0.094 Uiso calc R 1
C C15 0.0748(4) 0.54010(18) 0.9829(2) 0.0315(7) Uani d U 1
C C16 0.6727(5) 0.3991(2) 0.8915(2) 0.0422(8) Uani d U 1
H H16 0.6679 0.4511 0.9035 0.051 Uiso calc R 1
C C17 0.7038(5) 0.3480(2) 0.9577(2) 0.0431(8) Uani d U 1
H H17 0.7222 0.3661 1.0135 0.052 Uiso calc R 1
C C18 0.7085(5) 0.2701(2) 0.9435(2) 0.0432(9) Uani d U 1
H H18 0.7309 0.2356 0.9888 0.052 Uiso calc R 1
C C19 0.6789(5) 0.2451(2) 0.8600(2) 0.0394(8) Uani d U 1
H H19 0.6805 0.1928 0.8495 0.047 Uiso calc R 1
C C20 0.6466(5) 0.29517(19) 0.7907(2) 0.0324(7) Uani d U 1
C C21 0.6478(4) 0.37532(19) 0.8058(2) 0.0325(7) Uani d U 1
C C22 0.6117(5) 0.26192(19) 0.7058(2) 0.0337(7) Uani d U 1
H H22 0.6095 0.2088 0.7019 0.040 Uiso calc R 1
C C23 0.5484(5) 0.26228(18) 0.5525(2) 0.0333(7) Uani d U 1
H H23A 0.4279 0.2342 0.5451 0.040 Uiso calc R 1
H H23B 0.6512 0.2262 0.5493 0.040 Uiso calc R 1
C C24 0.5385(4) 0.32158(19) 0.4817(2) 0.0296(7) Uani d U 1
C C25 0.5794(5) 0.45912(18) 0.4560(2) 0.0308(7) Uani d U 1
H H25 0.6829 0.4480 0.4244 0.037 Uiso calc R 1
C C26 0.3991(5) 0.4801(2) 0.3906(2) 0.0364(8) Uani d U 1
H H26A 0.4222 0.5293 0.3662 0.044 Uiso calc R 1
H H26B 0.3856 0.4428 0.3448 0.044 Uiso calc R 1
C C27 0.2086(5) 0.4847(2) 0.4204(2) 0.0429(8) Uani d U 1
H H27 0.1841 0.4347 0.4442 0.052 Uiso calc R 1
C C28 0.2036(6) 0.5437(3) 0.4880(3) 0.0611(11) Uani d U 1
H H28A 0.2386 0.5926 0.4681 0.092 Uiso calc R 1
H H28B 0.2930 0.5299 0.5387 0.092 Uiso calc R 1
H H28C 0.0758 0.5465 0.5005 0.092 Uiso calc R 1
C C29 0.0475(6) 0.5000(3) 0.3436(3) 0.0704(13) Uani d U 1
H H29A 0.0448 0.4595 0.3027 0.106 Uiso calc R 1
H H29B 0.0710 0.5478 0.3177 0.106 Uiso calc R 1
H H29C -0.0741 0.5022 0.3622 0.106 Uiso calc R 1
C C30 0.6475(4) 0.52643(19) 0.5175(2) 0.0342(8) Uani d U 1
N N1 0.1872(4) 0.30447(16) 0.89864(17) 0.0316(7) Uani d . 1
N N2 0.1733(3) 0.40911(15) 1.01137(15) 0.0289(5) Uani d . 1
N N3 0.5838(4) 0.29972(16) 0.63589(16) 0.0311(6) Uani d . 1
N N4 0.5587(4) 0.39243(14) 0.50891(16) 0.0287(6) Uani d . 1
O O1 0.1267(3) 0.41864(13) 0.77098(13) 0.0369(5) Uani d . 1
O O2 0.0898(3) 0.52136(12) 0.90607(14) 0.0374(6) Uani d . 1
O O3 0.0209(4) 0.60371(13) 1.00130(16) 0.0443(6) Uani d . 1
O O4 0.1794(3) 0.32572(13) 1.12385(15) 0.0391(6) Uani d . 1
O O5 0.6277(3) 0.42809(12) 0.74572(13) 0.0382(6) Uani d . 1
O O6 0.6665(4) 0.51242(13) 0.59822(15) 0.0405(6) Uani d . 1
O O7 0.6854(3) 0.58814(13) 0.48932(15) 0.0427(6) Uani d . 1
O O8 0.5149(3) 0.29840(13) 0.40516(14) 0.0399(6) Uani d . 1
O O9 0.2842(4) 0.64352(15) 0.84431(15) 0.0493(7) Uani d D 1
H H9A 0.3804 0.6232 0.8274 0.074 Uiso d RD 1
H H9B 0.2295 0.6115 0.8707 0.074 Uiso d RD 1
O O10 -0.0061(4) 0.55560(14) 0.70150(17) 0.0501(7) Uani d . 1
H H10B 0.0342 0.5289 0.7458 0.075 Uiso d R 1
H H10A -0.1269 0.5493 0.6860 0.075 Uiso d R 1
O O11 0.2908(3) 0.67554(17) 0.65034(14) 0.0486(6) Uani d . 1
H H11D 0.3784 0.7078 0.6694 0.073 Uiso d R 1
H H11C 0.3389 0.6308 0.6530 0.073 Uiso d R 1
O O12 -0.1939(3) 0.69629(14) 0.61856(15) 0.0494(7) Uani d . 1
H H12A -0.1492 0.6987 0.5726 0.074 Uiso d R 1
H H12B -0.2501 0.7381 0.6260 0.074 Uiso d R 1
O O13 0.0777(4) 0.80624(15) 0.75778(18) 0.0505(7) Uani d . 1
H H13E -0.0350 0.8253 0.7486 0.076 Uiso d R 1
H H13D 0.1301 0.8135 0.8096 0.076 Uiso d R 1
O O14 -0.1360(3) 0.67596(16) 0.83875(14) 0.0382(5) Uani d D 1
H H14D -0.147(5) 0.7248(10) 0.845(2) 0.057 Uiso d D 1
H H14E -0.092(5) 0.6565(17) 0.8865(15) 0.057 Uiso d D 1
O O15 0.5499(4) 0.58134(15) 0.7677(2) 0.0545(7) Uani d D 1
H H15A 0.656(4) 0.605(2) 0.788(3) 0.082 Uiso d D 1
H H15B 0.590(6) 0.5359(14) 0.755(3) 0.082 Uiso d D 1
O O16 0.4485(4) 0.84117(19) 0.75926(18) 0.0655(9) Uani d D 1
H H16A 0.5562 0.8284 0.7892 0.098 Uiso d RD 1
H H16B 0.4512 0.8324 0.7072 0.098 Uiso d RD 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'
Cu Cu 0.3201 1.2651 '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_publ_flag
O10 Cd1 O13 173.25(11) ?
O10 Cd1 O12 82.86(9) ?
O13 Cd1 O12 92.07(10) ?
O10 Cd1 O9 89.13(9) ?
O13 Cd1 O9 95.67(10) ?
O12 Cd1 O9 171.42(9) ?
O10 Cd1 O11 89.41(10) ?
O13 Cd1 O11 95.55(10) ?
O12 Cd1 O11 95.64(9) ?
O9 Cd1 O11 87.30(9) ?
O10 Cd1 O14 91.09(10) ?
O13 Cd1 O14 85.05(10) ?
O12 Cd1 O14 96.66(9) ?
O9 Cd1 O14 80.38(8) ?
O11 Cd1 O14 167.66(8) ?
O1 Cu1 N2 179.61(11) y
O1 Cu1 N1 95.61(11) y
N2 Cu1 N1 84.62(11) y
O1 Cu1 O2 95.93(10) y
N2 Cu1 O2 83.87(11) y
N1 Cu1 O2 167.28(11) y
O5 Cu2 N4 174.48(11) y
O5 Cu2 N3 96.40(11) y
N4 Cu2 N3 84.99(11) y
O5 Cu2 O6 95.53(10) y
N4 Cu2 O6 83.99(10) y
N3 Cu2 O6 165.06(12) y
C2 C1 C6 122.1(3) ?
C2 C1 H1 119.0 ?
C6 C1 H1 119.0 ?
C1 C2 C3 121.2(3) ?
C1 C2 H2 119.4 ?
C3 C2 H2 119.4 ?
C2 C3 C4 118.8(3) ?
C2 C3 H3 120.6 ?
C4 C3 H3 120.6 ?
C3 C4 C5 121.5(3) ?
C3 C4 H4 119.2 ?
C5 C4 H4 119.2 ?
C4 C5 C6 119.3(3) ?
C4 C5 C7 116.6(3) ?
C6 C5 C7 124.0(3) ?
O1 C6 C1 118.9(3) ?
O1 C6 C5 124.1(3) ?
C1 C6 C5 117.0(3) ?
N1 C7 C5 124.7(3) ?
N1 C7 H7 117.7 ?
C5 C7 H7 117.7 ?
N1 C8 C9 109.9(3) ?
N1 C8 H8A 109.7 ?
C9 C8 H8A 109.7 ?
N1 C8 H8B 109.7 ?
C9 C8 H8B 109.7 ?
H8A C8 H8B 108.2 ?
O4 C9 N2 127.8(3) ?
O4 C9 C8 118.1(3) ?
N2 C9 C8 114.1(3) ?
N2 C10 C11 114.8(3) ?
N2 C10 C15 106.9(3) ?
C11 C10 C15 113.2(3) ?
N2 C10 H10 107.2 ?
C11 C10 H10 107.2 ?
C15 C10 H10 107.2 ?
C12 C11 C10 117.2(3) ?
C12 C11 H11A 108.0 ?
C10 C11 H11A 108.0 ?
C12 C11 H11B 108.0 ?
C10 C11 H11B 108.0 ?
H11A C11 H11B 107.3 ?
C13 C12 C14 110.0(3) ?
C13 C12 C11 114.8(3) ?
C14 C12 C11 109.5(3) ?
C13 C12 H12 107.4 ?
C14 C12 H12 107.4 ?
C11 C12 H12 107.4 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
O3 C15 O2 122.7(3) ?
O3 C15 C10 119.8(3) ?
O2 C15 C10 117.6(3) ?
C17 C16 C21 121.9(3) ?
C17 C16 H16 119.1 ?
C21 C16 H16 119.1 ?
C16 C17 C18 121.5(3) ?
C16 C17 H17 119.2 ?
C18 C17 H17 119.2 ?
C19 C18 C17 117.7(3) ?
C19 C18 H18 121.1 ?
C17 C18 H18 121.1 ?
C18 C19 C20 122.6(3) ?
C18 C19 H19 118.7 ?
C20 C19 H19 118.7 ?
C19 C20 C21 119.3(3) ?
C19 C20 C22 117.5(3) ?
C21 C20 C22 123.2(3) ?
O5 C21 C16 118.4(3) ?
O5 C21 C20 124.8(3) ?
C16 C21 C20 116.8(3) ?
N3 C22 C20 125.3(3) ?
N3 C22 H22 117.3 ?
C20 C22 H22 117.3 ?
N3 C23 C24 110.2(3) ?
N3 C23 H23A 109.6 ?
C24 C23 H23A 109.6 ?
N3 C23 H23B 109.6 ?
C24 C23 H23B 109.6 ?
H23A C23 H23B 108.1 ?
O8 C24 N4 127.4(3) ?
O8 C24 C23 118.4(3) ?
N4 C24 C23 114.2(3) ?
N4 C25 C26 115.1(3) ?
N4 C25 C30 107.0(3) ?
C26 C25 C30 111.7(3) ?
N4 C25 H25 107.6 ?
C26 C25 H25 107.6 ?
C30 C25 H25 107.6 ?
C27 C26 C25 118.3(3) ?
C27 C26 H26A 107.7 ?
C25 C26 H26A 107.7 ?
C27 C26 H26B 107.7 ?
C25 C26 H26B 107.7 ?
H26A C26 H26B 107.1 ?
C28 C27 C26 113.9(3) ?
C28 C27 C29 110.0(3) ?
C26 C27 C29 109.2(3) ?
C28 C27 H27 107.8 ?
C26 C27 H27 107.8 ?
C29 C27 H27 107.8 ?
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 ?
C27 C29 H29A 109.5 ?
C27 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C27 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
O7 C30 O6 123.1(3) ?
O7 C30 C25 120.2(3) ?
O6 C30 C25 116.7(3) ?
C7 N1 C8 121.5(3) ?
C7 N1 Cu1 125.4(2) ?
C8 N1 Cu1 112.5(2) ?
C9 N2 C10 124.3(3) ?
C9 N2 Cu1 117.8(2) ?
C10 N2 Cu1 116.3(2) ?
C22 N3 C23 122.3(3) ?
C22 N3 Cu2 124.5(2) ?
C23 N3 Cu2 113.0(2) ?
C24 N4 C25 125.3(3) ?
C24 N4 Cu2 117.5(2) ?
C25 N4 Cu2 116.36(19) ?
C6 O1 Cu1 125.4(2) ?
C15 O2 Cu1 114.9(2) ?
C21 O5 Cu2 125.1(2) ?
C30 O6 Cu2 115.9(2) ?
Cd1 O9 H9A 110.6 ?
Cd1 O9 H9B 104.7 ?
H9A O9 H9B 110.5 ?
Cd1 O10 H10B 109.6 ?
Cd1 O10 H10A 109.3 ?
H10B O10 H10A 109.5 ?
Cd1 O11 H11D 109.9 ?
Cd1 O11 H11C 108.8 ?
H11D O11 H11C 109.5 ?
Cd1 O12 H12A 109.2 ?
Cd1 O12 H12B 108.4 ?
H12A O12 H12B 109.5 ?
Cd1 O13 H13E 108.7 ?
Cd1 O13 H13D 109.6 ?
H13E O13 H13D 109.5 ?
Cd1 O14 H14D 98(3) ?
Cd1 O14 H14E 120(3) ?
H14D O14 H14E 109(3) ?
H15A O15 H15B 103(3) ?
H16A O16 H16B 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O10 2.228(2) y
Cd1 O13 2.268(3) y
Cd1 O12 2.280(2) y
Cd1 O9 2.281(2) y
Cd1 O11 2.285(2) y
Cd1 O14 2.373(2) y
Cu1 O1 1.886(2) y
Cu1 N2 1.903(2) y
Cu1 N1 1.927(3) y
Cu1 O2 1.954(2) y
Cu2 O5 1.878(2) y
Cu2 N4 1.895(3) y
Cu2 N3 1.915(3) y
Cu2 O6 1.945(2) y
C1 C2 1.371(5) ?
C1 C6 1.410(4) ?
C1 H1 0.9300 ?
C2 C3 1.379(5) ?
C2 H2 0.9300 ?
C3 C4 1.382(5) ?
C3 H3 0.9300 ?
C4 C5 1.413(5) ?
C4 H4 0.9300 ?
C5 C6 1.424(5) ?
C5 C7 1.450(4) ?
C6 O1 1.319(4) ?
C7 N1 1.261(4) ?
C7 H7 0.9300 ?
C8 N1 1.473(4) ?
C8 C9 1.526(4) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 O4 1.267(4) ?
C9 N2 1.300(4) ?
C10 N2 1.457(4) ?
C10 C11 1.530(4) ?
C10 C15 1.543(4) ?
C10 H10 0.9800 ?
C11 C12 1.530(5) ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 C13 1.507(5) ?
C12 C14 1.518(5) ?
C12 H12 0.9800 ?
C13 H13A 0.9600 ?
C13 H13B 0.9600 ?
C13 H13C 0.9600 ?
C14 H14A 0.9600 ?
C14 H14B 0.9600 ?
C14 H14C 0.9600 ?
C15 O3 1.228(4) ?
C15 O2 1.291(4) ?
C16 C17 1.370(5) ?
C16 C21 1.407(4) ?
C16 H16 0.9300 ?
C17 C18 1.381(5) ?
C17 H17 0.9300 ?
C18 C19 1.380(5) ?
C18 H18 0.9300 ?
C19 C20 1.394(5) ?
C19 H19 0.9300 ?
C20 C21 1.421(5) ?
C20 C22 1.452(5) ?
C21 O5 1.318(4) ?
C22 N3 1.279(4) ?
C22 H22 0.9300 ?
C23 N3 1.461(4) ?
C23 C24 1.524(4) ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C24 O8 1.267(4) ?
C24 N4 1.311(4) ?
C25 N4 1.462(4) ?
C25 C26 1.533(4) ?
C25 C30 1.549(5) ?
C25 H25 0.9800 ?
C26 C27 1.509(5) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C27 C28 1.497(5) ?
C27 C29 1.532(5) ?
C27 H27 0.9800 ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
C29 H29A 0.9600 ?
C29 H29B 0.9600 ?
C29 H29C 0.9600 ?
C30 O7 1.217(4) ?
C30 O6 1.292(4) ?
O9 H9A 0.8535 ?
O9 H9B 0.8358 ?
O10 H10B 0.8500 ?
O10 H10A 0.8501 ?
O11 H11D 0.8500 ?
O11 H11C 0.8499 ?
O12 H12A 0.8500 ?
O12 H12B 0.8499 ?
O13 H13E 0.8500 ?
O13 H13D 0.8500 ?
O14 H14D 0.865(18) ?
O14 H14E 0.838(17) ?
O15 H15A 0.861(19) ?
O15 H15B 0.878(18) ?
O16 H16A 0.8493 ?
O16 H16B 0.8483 ?
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
_geom_hbond_publ_flag
O16 H16B O8 2_656 0.85 1.94 2.783(4) 170.6 yes
O16 H16A O4 2_657 0.85 2.11 2.937(4) 165.0 yes
O15 H15B O5 . 0.878(18) 1.91(2) 2.769(3) 164(4) yes
O15 H15A O14 1_655 0.861(19) 1.980(19) 2.828(4) 168(4) yes
O14 H14D O4 2_557 0.865(18) 1.86(2) 2.714(4) 171(3) yes
O14 H14E O3 . 0.838(17) 2.073(18) 2.911(3) 177(3) yes
O13 H13E O4 2_557 0.85 2.44 2.870(4) 112.3 no
O12 H12B O8 2_556 0.85 2.12 2.853(3) 143.8 yes
O12 H12A O7 1_455 0.85 2.51 2.809(3) 102.0 no
O11 H11C O15 . 0.85 2.30 2.879(4) 125.3 no
O11 H11D O8 2_656 0.85 2.20 2.779(4) 125.7 no
O10 H10A O6 1_455 0.85 1.93 2.685(3) 146.6 yes
O10 H10B O2 . 0.85 2.52 3.261(3) 146.9 yes
O10 H10B O1 . 0.85 2.05 2.729(3) 136.3 no
O9 H9A O15 . 0.85 1.81 2.652(4) 167.0 yes
O9 H9B O2 . 0.84 1.99 2.812(3) 165.7 yes
