#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223651.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_2223651
loop_
_publ_author_name
'Liu, Chun-Sen'
'Hu, Min'
'Guo, Liang-Qi'
_publ_section_title
;Bis(μ-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)]
 tetrahydrate
;
_journal_coeditor_code           BT5107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1432
_journal_page_last               m1433
_journal_paper_doi               10.1107/S1600536809043475
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd2 (C11 H7 O3)4 (C12 H8 N2)2], 4H2 O'
_chemical_formula_moiety         'C68 H44 Cd2 N4 O12, 4(H2 O)'
_chemical_formula_sum            'C68 H52 Cd2 N4 O16'
_chemical_formula_weight         1405.96
_chemical_name_systematic
;
Bis(μ-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-
1-carboxylato)(1,10-phenanthroline)cadmium(II)] 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7382(11)
_cell_length_b                   15.1433(14)
_cell_length_c                   18.2059(13)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.36
_cell_volume                     2897.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+1.6679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                4064
_reflns_number_total             5096
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5107.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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      'P 21/c'
_cod_database_code               2223651
_cod_database_fobs_code          2223651
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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.648118(18) 0.537570(13) 0.499232(12) 0.03367(7) Uani d . 1 . .
O O1 0.64852(18) 0.68046(12) 0.45742(12) 0.0398(5) Uani d . 1 . .
O O2 0.65340(19) 0.67592(12) 0.57928(12) 0.0462(5) Uani d . 1 . .
O O3 0.56800(17) 0.45469(13) 0.57326(11) 0.0410(5) Uani d . 1 . .
O O4 0.51162(19) 0.46283(14) 0.67285(12) 0.0490(5) Uani d . 1 . .
O O5 0.5108(2) 1.04569(13) 0.70518(13) 0.0550(6) Uani d . 1 . .
H H5B 0.5048 1.0182 0.7421 0.082 Uiso calc R 1 . .
O O6 1.0184(2) 0.17488(14) 0.63847(15) 0.0648(7) Uani d . 1 . .
H H6B 1.0940 0.1780 0.6711 0.097 Uiso calc R 1 . .
N N1 0.7308(2) 0.42210(15) 0.45474(14) 0.0359(5) Uani d . 1 . .
N N2 0.8635(2) 0.52345(14) 0.59125(13) 0.0332(5) Uani d . 1 . .
C C1 0.6666(3) 0.3693(2) 0.39153(19) 0.0494(8) Uani d . 1 . .
H H1A 0.5793 0.3778 0.3619 0.059 Uiso calc R 1 . .
C C2 0.7228(3) 0.3020(2) 0.3672(2) 0.0591(9) Uani d . 1 . .
H H2A 0.6736 0.2655 0.3234 0.071 Uiso calc R 1 . .
C C3 0.8509(3) 0.2903(2) 0.4086(2) 0.0570(9) Uani d . 1 . .
H H3A 0.8906 0.2469 0.3920 0.068 Uiso calc R 1 . .
C C4 0.9226(3) 0.34400(19) 0.47602(18) 0.0410(7) Uani d . 1 . .
C C5 1.0570(3) 0.3349(2) 0.5234(2) 0.0498(8) Uani d . 1 . .
H H5A 1.1002 0.2935 0.5075 0.060 Uiso calc R 1 . .
C C6 1.1222(3) 0.3842(2) 0.5897(2) 0.0486(8) Uani d . 1 . .
H H6A 1.2097 0.3767 0.6191 0.058 Uiso calc R 1 . .
C C7 1.0592(2) 0.44858(19) 0.61633(17) 0.0380(7) Uani d . 1 . .
C C8 1.1219(3) 0.4995(2) 0.6869(2) 0.0549(9) Uani d . 1 . .
H H8A 1.2089 0.4925 0.7190 0.066 Uiso calc R 1 . .
C C9 1.0569(3) 0.5592(2) 0.7088(2) 0.0566(9) Uani d . 1 . .
H H9A 1.0981 0.5926 0.7563 0.068 Uiso calc R 1 . .
C C10 0.9269(3) 0.5697(2) 0.65892(18) 0.0433(7) Uani d . 1 . .
H H10A 0.8828 0.6113 0.6740 0.052 Uiso calc R 1 . .
C C11 0.9278(2) 0.46242(17) 0.56963(16) 0.0307(6) Uani d . 1 . .
C C12 0.8583(3) 0.40913(17) 0.49782(16) 0.0323(6) Uani d . 1 . .
C C13 0.6536(2) 0.71904(18) 0.52027(18) 0.0363(7) Uani d . 1 . .
C C14 0.6668(2) 0.81874(18) 0.52391(16) 0.0347(6) Uani d . 1 . .
C C15 0.7268(3) 0.85596(19) 0.48148(17) 0.0386(7) Uani d . 1 . .
H H15A 0.7517 0.8200 0.4498 0.046 Uiso calc R 1 . .
C C16 0.7511(3) 0.94664(19) 0.48501(18) 0.0427(7) Uani d . 1 . .
H H16A 0.7918 0.9704 0.4559 0.051 Uiso calc R 1 . .
C C17 0.7152(3) 1.0001(2) 0.53121(17) 0.0423(7) Uani d . 1 . .
H H17A 0.7340 1.0601 0.5347 0.051 Uiso calc R 1 . .
C C18 0.6500(2) 0.96592(18) 0.57379(16) 0.0340(6) Uani d . 1 . .
C C19 0.6096(3) 1.02198(19) 0.61936(17) 0.0404(7) Uani d . 1 . .
H H19A 0.6262 1.0822 0.6213 0.048 Uiso calc R 1 . .
C C20 0.5467(3) 0.98935(19) 0.66048(17) 0.0398(7) Uani d . 1 . .
C C21 0.5185(3) 0.89926(19) 0.65634(18) 0.0442(7) Uani d . 1 . .
H H21A 0.4743 0.8774 0.6840 0.053 Uiso calc R 1 . .
C C22 0.5550(3) 0.84284(19) 0.61223(18) 0.0410(7) Uani d . 1 . .
H H22A 0.5339 0.7833 0.6095 0.049 Uiso calc R 1 . .
C C23 0.6245(2) 0.87360(17) 0.57055(16) 0.0335(6) Uani d . 1 . .
C C24 0.5938(3) 0.44834(18) 0.64928(17) 0.0367(7) Uani d . 1 . .
C C25 0.7267(3) 0.42322(18) 0.70921(16) 0.0347(6) Uani d . 1 . .
C C26 0.7973(3) 0.35801(17) 0.69061(16) 0.0338(6) Uani d . 1 . .
C C27 0.7474(3) 0.30337(18) 0.61980(18) 0.0424(7) Uani d . 1 . .
H H27A 0.6619 0.3082 0.5827 0.051 Uiso calc R 1 . .
C C28 0.8219(3) 0.24406(19) 0.60497(19) 0.0480(8) Uani d . 1 . .
H H28A 0.7865 0.2093 0.5580 0.058 Uiso calc R 1 . .
C C29 0.9512(3) 0.23452(19) 0.6594(2) 0.0472(8) Uani d . 1 . .
C C30 1.0025(3) 0.28396(19) 0.72909(18) 0.0435(7) Uani d . 1 . .
H H30A 1.0880 0.2771 0.7655 0.052 Uiso calc R 1 . .
C C31 0.9281(3) 0.34535(18) 0.74713(17) 0.0365(7) Uani d . 1 . .
C C32 0.9808(3) 0.3957(2) 0.81986(17) 0.0436(7) Uani d . 1 . .
H H32A 1.0659 0.3879 0.8567 0.052 Uiso calc R 1 . .
C C33 0.9095(3) 0.4554(2) 0.83720(17) 0.0464(8) Uani d . 1 . .
H H33A 0.9455 0.4872 0.8859 0.056 Uiso calc R 1 . .
C C34 0.7818(3) 0.4687(2) 0.78147(17) 0.0426(7) Uani d . 1 . .
H H34A 0.7335 0.5093 0.7939 0.051 Uiso calc R 1 . .
O O1W 0.5418(2) 0.73556(15) 0.79947(13) 0.0609(6) Uani d . 1 . .
H H1 0.5421 0.6825 0.8149 0.073 Uiso d R 1 . .
H H2 0.5660 0.7580 0.8469 0.073 Uiso d R 1 . .
O O2W 0.7302(2) 0.68503(16) 0.75316(14) 0.0703(7) Uani d . 1 . .
H H3 0.6802 0.7035 0.7721 0.084 Uiso d R 1 . .
H H4 0.7056 0.6987 0.7031 0.084 Uiso d R 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O3 Cd1 O1 3_666 . 85.73(7) ?
O3 Cd1 N1 3_666 . 111.57(8) ?
O1 Cd1 N1 . . 122.24(7) ?
O3 Cd1 O3 3_666 . 74.38(7) ?
O1 Cd1 O3 . . 139.69(7) ?
N1 Cd1 O3 . . 97.80(8) ?
O3 Cd1 N2 3_666 . 170.86(7) ?
O1 Cd1 N2 . . 99.36(7) ?
N1 Cd1 N2 . . 72.17(8) ?
O3 Cd1 N2 . . 97.04(7) ?
O3 Cd1 O2 3_666 . 91.52(7) ?
O1 Cd1 O2 . . 53.75(7) ?
N1 Cd1 O2 . . 156.67(7) ?
O3 Cd1 O2 . . 91.47(7) ?
N2 Cd1 O2 . . 85.51(7) ?
O3 Cd1 C13 3_666 . 88.87(7) ?
O1 Cd1 C13 . . 26.80(7) ?
N1 Cd1 C13 . . 144.11(8) ?
O3 Cd1 C13 . . 116.46(8) ?
N2 Cd1 C13 . . 92.32(8) ?
O2 Cd1 C13 . . 26.95(7) ?
O3 Cd1 O4 3_666 3_666 49.13(6) ?
O1 Cd1 O4 . 3_666 74.60(6) ?
N1 Cd1 O4 . 3_666 77.68(7) ?
O3 Cd1 O4 . 3_666 113.50(6) ?
N2 Cd1 O4 . 3_666 139.51(7) ?
O2 Cd1 O4 . 3_666 118.02(6) ?
C13 Cd1 O4 . 3_666 96.75(7) ?
O3 Cd1 Cd1 3_666 3_666 37.58(5) ?
O1 Cd1 Cd1 . 3_666 115.89(5) ?
N1 Cd1 Cd1 . 3_666 108.34(6) ?
O3 Cd1 Cd1 . 3_666 36.79(4) ?
N2 Cd1 Cd1 . 3_666 133.75(5) ?
O2 Cd1 Cd1 . 3_666 91.87(5) ?
C13 Cd1 Cd1 . 3_666 105.66(6) ?
O4 Cd1 Cd1 3_666 3_666 81.11(4) ?
C13 O1 Cd1 . . 98.15(17) ?
C13 O2 Cd1 . . 86.96(16) ?
C24 O3 Cd1 . 3_666 107.21(16) ?
C24 O3 Cd1 . . 134.76(17) ?
Cd1 O3 Cd1 3_666 . 105.62(7) ?
C24 O4 Cd1 . 3_666 81.45(16) ?
C20 O5 H5B . . 109.5 ?
C29 O6 H6B . . 109.5 ?
C1 N1 C12 . . 117.9(2) ?
C1 N1 Cd1 . . 126.5(2) ?
C12 N1 Cd1 . . 115.64(17) ?
C10 N2 C11 . . 118.4(2) ?
C10 N2 Cd1 . . 126.87(19) ?
C11 N2 Cd1 . . 114.69(16) ?
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1A . . 118.3 ?
C2 C1 H1A . . 118.3 ?
C3 C2 C1 . . 119.0(3) ?
C3 C2 H2A . . 120.5 ?
C1 C2 H2A . . 120.5 ?
C2 C3 C4 . . 119.6(3) ?
C2 C3 H3A . . 120.2 ?
C4 C3 H3A . . 120.2 ?
C3 C4 C12 . . 117.9(3) ?
C3 C4 C5 . . 123.0(3) ?
C12 C4 C5 . . 119.1(3) ?
C6 C5 C4 . . 121.9(3) ?
C6 C5 H5A . . 119.1 ?
C4 C5 H5A . . 119.1 ?
C5 C6 C7 . . 120.8(3) ?
C5 C6 H6A . . 119.6 ?
C7 C6 H6A . . 119.6 ?
C8 C7 C11 . . 117.5(3) ?
C8 C7 C6 . . 123.2(3) ?
C11 C7 C6 . . 119.3(3) ?
C9 C8 C7 . . 120.4(3) ?
C9 C8 H8A . . 119.8 ?
C7 C8 H8A . . 119.8 ?
C8 C9 C10 . . 118.8(3) ?
C8 C9 H9A . . 120.6 ?
C10 C9 H9A . . 120.6 ?
N2 C10 C9 . . 123.1(3) ?
N2 C10 H10A . . 118.5 ?
C9 C10 H10A . . 118.5 ?
N2 C11 C7 . . 121.9(2) ?
N2 C11 C12 . . 118.7(2) ?
C7 C11 C12 . . 119.4(2) ?
N1 C12 C4 . . 122.1(3) ?
N1 C12 C11 . . 118.4(2) ?
C4 C12 C11 . . 119.5(2) ?
O2 C13 O1 . . 121.1(3) ?
O2 C13 C14 . . 121.2(3) ?
O1 C13 C14 . . 117.6(3) ?
O2 C13 Cd1 . . 66.08(15) ?
O1 C13 Cd1 . . 55.04(14) ?
C14 C13 Cd1 . . 171.5(2) ?
C15 C14 C23 . . 119.8(3) ?
C15 C14 C13 . . 116.8(3) ?
C23 C14 C13 . . 123.4(3) ?
C14 C15 C16 . . 121.4(3) ?
C14 C15 H15A . . 119.3 ?
C16 C15 H15A . . 119.3 ?
C17 C16 C15 . . 119.9(3) ?
C17 C16 H16A . . 120.0 ?
C15 C16 H16A . . 120.0 ?
C16 C17 C18 . . 121.0(3) ?
C16 C17 H17A . . 119.5 ?
C18 C17 H17A . . 119.5 ?
C17 C18 C19 . . 120.7(3) ?
C17 C18 C23 . . 119.6(3) ?
C19 C18 C23 . . 119.7(3) ?
C20 C19 C18 . . 120.9(3) ?
C20 C19 H19A . . 119.5 ?
C18 C19 H19A . . 119.5 ?
C19 C20 O5 . . 119.2(3) ?
C19 C20 C21 . . 120.0(3) ?
O5 C20 C21 . . 120.8(3) ?
C22 C21 C20 . . 120.9(3) ?
C22 C21 H21A . . 119.5 ?
C20 C21 H21A . . 119.5 ?
C21 C22 C23 . . 121.0(3) ?
C21 C22 H22A . . 119.5 ?
C23 C22 H22A . . 119.5 ?
C22 C23 C18 . . 117.4(3) ?
C22 C23 C14 . . 124.3(3) ?
C18 C23 C14 . . 118.3(3) ?
O4 C24 O3 . . 121.0(3) ?
O4 C24 C25 . . 120.7(3) ?
O3 C24 C25 . . 118.3(2) ?
C34 C25 C26 . . 120.2(3) ?
C34 C25 C24 . . 117.8(3) ?
C26 C25 C24 . . 122.0(2) ?
C27 C26 C25 . . 124.9(3) ?
C27 C26 C31 . . 116.8(3) ?
C25 C26 C31 . . 118.3(2) ?
C28 C27 C26 . . 121.5(3) ?
C28 C27 H27A . . 119.2 ?
C26 C27 H27A . . 119.2 ?
C27 C28 C29 . . 121.1(3) ?
C27 C28 H28A . . 119.4 ?
C29 C28 H28A . . 119.4 ?
O6 C29 C30 . . 123.7(3) ?
O6 C29 C28 . . 116.8(3) ?
C30 C29 C28 . . 119.5(3) ?
C29 C30 C31 . . 121.1(3) ?
C29 C30 H30A . . 119.4 ?
C31 C30 H30A . . 119.4 ?
C32 C31 C30 . . 121.1(3) ?
C32 C31 C26 . . 119.0(3) ?
C30 C31 C26 . . 119.9(3) ?
C33 C32 C31 . . 121.3(3) ?
C33 C32 H32A . . 119.4 ?
C31 C32 H32A . . 119.4 ?
C32 C33 C34 . . 119.9(3) ?
C32 C33 H33A . . 120.1 ?
C34 C33 H33A . . 120.1 ?
C25 C34 C33 . . 121.3(3) ?
C25 C34 H34A . . 119.3 ?
C33 C34 H34A . . 119.3 ?
H1 O1W H2 . . 95.3 ?
H3 O2W H4 . . 112.8 ?
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 O3 3_666 2.2827(18) ?
Cd1 O1 . 2.2945(18) ?
Cd1 N1 . 2.314(2) ?
Cd1 O3 . 2.3247(18) ?
Cd1 N2 . 2.339(2) ?
Cd1 O2 . 2.5370(19) ?
Cd1 C13 . 2.771(3) ?
Cd1 O4 3_666 2.846(2) ?
Cd1 Cd1 3_666 3.6706(5) ?
O1 C13 . 1.262(3) ?
O2 C13 . 1.258(3) ?
O3 C24 . 1.282(3) ?
O3 Cd1 3_666 2.2827(18) ?
O4 C24 . 1.238(3) ?
O4 Cd1 3_666 2.846(2) ?
O5 C20 . 1.369(3) ?
O5 H5B . 0.8200 ?
O6 C29 . 1.360(3) ?
O6 H6B . 0.8200 ?
N1 C1 . 1.326(4) ?
N1 C12 . 1.360(3) ?
N2 C10 . 1.322(3) ?
N2 C11 . 1.358(3) ?
C1 C2 . 1.389(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.361(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.399(4) ?
C3 H3A . 0.9300 ?
C4 C12 . 1.402(4) ?
C4 C5 . 1.428(4) ?
C5 C6 . 1.334(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.432(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.394(4) ?
C7 C11 . 1.406(4) ?
C8 C9 . 1.353(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.395(4) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.441(4) ?
C13 C14 . 1.516(4) ?
C14 C15 . 1.377(4) ?
C14 C23 . 1.426(4) ?
C15 C16 . 1.398(4) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.363(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.408(4) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.409(4) ?
C18 C23 . 1.425(4) ?
C19 C20 . 1.357(4) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.398(4) ?
C21 C22 . 1.366(4) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.418(4) ?
C22 H22A . 0.9300 ?
C24 C25 . 1.501(4) ?
C25 C34 . 1.366(4) ?
C25 C26 . 1.424(4) ?
C26 C27 . 1.420(4) ?
C26 C31 . 1.431(4) ?
C27 C28 . 1.362(4) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.403(4) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.362(4) ?
C30 C31 . 1.411(4) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.410(4) ?
C32 C33 . 1.360(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.402(4) ?
C33 H33A . 0.9300 ?
C34 H34A . 0.9300 ?
O1W H1 . 0.8500 ?
O1W H2 . 0.8500 ?
O2W H3 . 0.8499 ?
O2W H4 . 0.8502 ?
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
O1W H1 O5 2_646 0.8500 2.1500 2.934(3) 154.00 yes
O1W H2 O1 4_576 0.8500 2.0300 2.872(3) 170.00 yes
O2W H3 O1W . 0.8500 1.9600 2.801(4) 170.00 yes
O2W H4 O2 . 0.8500 2.0800 2.883(3) 156.00 yes
O5 H5B O4 2_656 0.8200 1.8400 2.664(3) 176.00 yes
O6 H6B O2W 2_746 0.8200 1.9100 2.728(4) 180.00 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cd1 O1 C13 3_666 . . . 95.96(16) ?
N1 Cd1 O1 C13 . . . . -151.16(15) ?
O3 Cd1 O1 C13 . . . . 36.3(2) ?
N2 Cd1 O1 C13 . . . . -76.40(17) ?
O2 Cd1 O1 C13 . . . . 0.94(15) ?
O4 Cd1 O1 C13 3_666 . . . 144.66(17) ?
Cd1 Cd1 O1 C13 3_666 . . . 72.82(16) ?
O3 Cd1 O2 C13 3_666 . . . -84.52(16) ?
O1 Cd1 O2 C13 . . . . -0.94(15) ?
N1 Cd1 O2 C13 . . . . 87.3(2) ?
O3 Cd1 O2 C13 . . . . -158.93(16) ?
N2 Cd1 O2 C13 . . . . 104.13(16) ?
O4 Cd1 O2 C13 3_666 . . . -41.20(17) ?
Cd1 Cd1 O2 C13 3_666 . . . -122.12(15) ?
O3 Cd1 O3 C24 3_666 . . . -135.2(3) ?
O1 Cd1 O3 C24 . . . . -71.9(3) ?
N1 Cd1 O3 C24 . . . . 114.5(3) ?
N2 Cd1 O3 C24 . . . . 41.6(3) ?
O2 Cd1 O3 C24 . . . . -44.1(3) ?
C13 Cd1 O3 C24 . . . . -54.6(3) ?
O4 Cd1 O3 C24 3_666 . . . -165.6(2) ?
Cd1 Cd1 O3 C24 3_666 . . . -135.2(3) ?
O3 Cd1 O3 Cd1 3_666 . . 3_666 0.0 ?
O1 Cd1 O3 Cd1 . . . 3_666 63.32(13) ?
N1 Cd1 O3 Cd1 . . . 3_666 -110.30(9) ?
N2 Cd1 O3 Cd1 . . . 3_666 176.82(8) ?
O2 Cd1 O3 Cd1 . . . 3_666 91.16(8) ?
C13 Cd1 O3 Cd1 . . . 3_666 80.68(9) ?
O4 Cd1 O3 Cd1 3_666 . . 3_666 -30.40(10) ?
O3 Cd1 N1 C1 3_666 . . . 4.9(3) ?
O1 Cd1 N1 C1 . . . . -94.0(2) ?
O3 Cd1 N1 C1 . . . . 81.1(2) ?
N2 Cd1 N1 C1 . . . . 176.0(3) ?
O2 Cd1 N1 C1 . . . . -166.4(2) ?
C13 Cd1 N1 C1 . . . . -115.8(2) ?
O4 Cd1 N1 C1 3_666 . . . -31.4(2) ?
Cd1 Cd1 N1 C1 3_666 . . . 44.8(2) ?
O3 Cd1 N1 C12 3_666 . . . -176.18(17) ?
O1 Cd1 N1 C12 . . . . 84.91(19) ?
O3 Cd1 N1 C12 . . . . -99.96(18) ?
N2 Cd1 N1 C12 . . . . -5.04(18) ?
O2 Cd1 N1 C12 . . . . 12.6(3) ?
C13 Cd1 N1 C12 . . . . 63.1(2) ?
O4 Cd1 N1 C12 3_666 . . . 147.59(19) ?
Cd1 Cd1 N1 C12 3_666 . . . -136.24(17) ?
O1 Cd1 N2 C10 . . . . 61.9(2) ?
N1 Cd1 N2 C10 . . . . -177.1(2) ?
O2 Cd1 N2 C10 . . . . 9.8(2) ?
C13 Cd1 N2 C10 . . . . 35.9(2) ?
O4 Cd1 N2 C10 3_666 . . . 139.1(2) ?
Cd1 Cd1 N2 C10 3_666 . . . -78.5(2) ?
O1 Cd1 N2 C11 . . . . -116.08(18) ?
N1 Cd1 N2 C11 . . . . 4.91(17) ?
O2 Cd1 N2 C11 . . . . -168.20(18) ?
C13 Cd1 N2 C11 . . . . -142.10(18) ?
O4 Cd1 N2 C11 3_666 . . . -38.9(2) ?
Cd1 Cd1 N2 C11 3_666 . . . 103.51(17) ?
C12 N1 C1 C2 . . . . -0.1(4) ?
Cd1 N1 C1 C2 . . . . 178.8(2) ?
N1 C1 C2 C3 . . . . -1.8(5) ?
C1 C2 C3 C4 . . . . 2.1(5) ?
C2 C3 C4 C12 . . . . -0.7(5) ?
C2 C3 C4 C5 . . . . 178.9(3) ?
C3 C4 C5 C6 . . . . -176.8(3) ?
C12 C4 C5 C6 . . . . 2.8(5) ?
C4 C5 C6 C7 . . . . 0.2(5) ?
C5 C6 C7 C8 . . . . 177.5(3) ?
C5 C6 C7 C11 . . . . -2.8(4) ?
C11 C7 C8 C9 . . . . 0.5(5) ?
C6 C7 C8 C9 . . . . -179.9(3) ?
C7 C8 C9 C10 . . . . -1.1(5) ?
C11 N2 C10 C9 . . . . 0.4(4) ?
Cd1 N2 C10 C9 . . . . -177.5(2) ?
C8 C9 C10 N2 . . . . 0.7(5) ?
C10 N2 C11 C7 . . . . -1.0(4) ?
Cd1 N2 C11 C7 . . . . 177.1(2) ?
C10 N2 C11 C12 . . . . 177.4(2) ?
Cd1 N2 C11 C12 . . . . -4.4(3) ?
C8 C7 C11 N2 . . . . 0.6(4) ?
C6 C7 C11 N2 . . . . -179.0(3) ?
C8 C7 C11 C12 . . . . -177.9(3) ?
C6 C7 C11 C12 . . . . 2.5(4) ?
C1 N1 C12 C4 . . . . 1.7(4) ?
Cd1 N1 C12 C4 . . . . -177.4(2) ?
C1 N1 C12 C11 . . . . -176.2(2) ?
Cd1 N1 C12 C11 . . . . 4.7(3) ?
C3 C4 C12 N1 . . . . -1.3(4) ?
C5 C4 C12 N1 . . . . 179.1(3) ?
C3 C4 C12 C11 . . . . 176.6(3) ?
C5 C4 C12 C11 . . . . -3.0(4) ?
N2 C11 C12 N1 . . . . -0.2(4) ?
C7 C11 C12 N1 . . . . 178.4(2) ?
N2 C11 C12 C4 . . . . -178.1(2) ?
C7 C11 C12 C4 . . . . 0.4(4) ?
Cd1 O2 C13 O1 . . . . 1.6(3) ?
Cd1 O2 C13 C14 . . . . -175.2(2) ?
Cd1 O1 C13 O2 . . . . -1.8(3) ?
Cd1 O1 C13 C14 . . . . 175.09(19) ?
O3 Cd1 C13 O2 3_666 . . . 95.57(16) ?
O1 Cd1 C13 O2 . . . . 178.3(3) ?
N1 Cd1 C13 O2 . . . . -137.55(16) ?
O3 Cd1 C13 O2 . . . . 23.67(17) ?
N2 Cd1 C13 O2 . . . . -75.37(16) ?
O4 Cd1 C13 O2 3_666 . . . 144.16(15) ?
Cd1 Cd1 C13 O2 3_666 . . . 61.53(16) ?
O3 Cd1 C13 O1 3_666 . . . -82.76(16) ?
N1 Cd1 C13 O1 . . . . 44.1(2) ?
O3 Cd1 C13 O1 . . . . -154.66(15) ?
N2 Cd1 C13 O1 . . . . 106.30(16) ?
O2 Cd1 C13 O1 . . . . -178.3(3) ?
O4 Cd1 C13 O1 3_666 . . . -34.17(16) ?
Cd1 Cd1 C13 O1 3_666 . . . -116.79(15) ?
O2 C13 C14 C15 . . . . 148.9(3) ?
O1 C13 C14 C15 . . . . -28.0(4) ?
O2 C13 C14 C23 . . . . -28.9(4) ?
O1 C13 C14 C23 . . . . 154.2(3) ?
C23 C14 C15 C16 . . . . 2.0(4) ?
C13 C14 C15 C16 . . . . -175.9(3) ?
C14 C15 C16 C17 . . . . 0.0(4) ?
C15 C16 C17 C18 . . . . -2.0(4) ?
C16 C17 C18 C19 . . . . -178.0(3) ?
C16 C17 C18 C23 . . . . 1.9(4) ?
C17 C18 C19 C20 . . . . 180.0(3) ?
C23 C18 C19 C20 . . . . 0.1(4) ?
C18 C19 C20 O5 . . . . 178.9(2) ?
C18 C19 C20 C21 . . . . -1.6(4) ?
C19 C20 C21 C22 . . . . 0.9(4) ?
O5 C20 C21 C22 . . . . -179.6(3) ?
C20 C21 C22 C23 . . . . 1.2(4) ?
C21 C22 C23 C18 . . . . -2.5(4) ?
C21 C22 C23 C14 . . . . 179.5(3) ?
C17 C18 C23 C22 . . . . -178.0(3) ?
C19 C18 C23 C22 . . . . 1.9(4) ?
C17 C18 C23 C14 . . . . 0.2(4) ?
C19 C18 C23 C14 . . . . -180.0(2) ?
C15 C14 C23 C22 . . . . 176.0(3) ?
C13 C14 C23 C22 . . . . -6.3(4) ?
C15 C14 C23 C18 . . . . -2.1(4) ?
C13 C14 C23 C18 . . . . 175.7(2) ?
Cd1 O4 C24 O3 3_666 . . . 9.9(2) ?
Cd1 O4 C24 C25 3_666 . . . -170.3(3) ?
Cd1 O3 C24 O4 3_666 . . . -12.9(3) ?
Cd1 O3 C24 O4 . . . . 121.9(3) ?
Cd1 O3 C24 C25 3_666 . . . 167.38(19) ?
Cd1 O3 C24 C25 . . . . -57.8(4) ?
O4 C24 C25 C34 . . . . -43.3(4) ?
O3 C24 C25 C34 . . . . 136.4(3) ?
O4 C24 C25 C26 . . . . 140.3(3) ?
O3 C24 C25 C26 . . . . -40.0(4) ?
C34 C25 C26 C27 . . . . 176.1(3) ?
C24 C25 C26 C27 . . . . -7.6(4) ?
C34 C25 C26 C31 . . . . -3.4(4) ?
C24 C25 C26 C31 . . . . 172.8(2) ?
C25 C26 C27 C28 . . . . 178.1(3) ?
C31 C26 C27 C28 . . . . -2.4(4) ?
C26 C27 C28 C29 . . . . 0.1(4) ?
C27 C28 C29 O6 . . . . -178.7(3) ?
C27 C28 C29 C30 . . . . 1.5(5) ?
O6 C29 C30 C31 . . . . 179.5(3) ?
C28 C29 C30 C31 . . . . -0.7(4) ?
C29 C30 C31 C32 . . . . 179.1(3) ?
C29 C30 C31 C26 . . . . -1.6(4) ?
C27 C26 C31 C32 . . . . -177.7(2) ?
C25 C26 C31 C32 . . . . 1.9(4) ?
C27 C26 C31 C30 . . . . 3.1(4) ?
C25 C26 C31 C30 . . . . -177.3(2) ?
C30 C31 C32 C33 . . . . 179.6(3) ?
C26 C31 C32 C33 . . . . 0.3(4) ?
C31 C32 C33 C34 . . . . -1.1(5) ?
C26 C25 C34 C33 . . . . 2.7(4) ?
C24 C25 C34 C33 . . . . -173.7(3) ?
C32 C33 C34 C25 . . . . -0.4(5) ?
