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#$Date: 2021-04-14 11:52:55 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561737.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.
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data_1561737
loop_
_publ_author_name
'Kariem, Mukaddus'
'Yawer, Mohd'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Solvent induced synthesis, structure and properties of coordination
 polymers based on 5-hydroxyisophthalic acid as linker and
 1,10-phenanthroline as auxiliary ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              239
_journal_page_last               247
_journal_paper_doi               10.1016/j.jssc.2015.08.036
_journal_volume                  231
_journal_year                    2015
_chemical_formula_moiety         'C20 H12 Cd N2 O5, H2 O'
_chemical_formula_sum            'C20 H14 Cd N2 O6'
_chemical_formula_weight         490.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7807(4)
_cell_length_b                   12.3539(5)
_cell_length_c                   16.9414(7)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.45
_cell_volume                     1808.73(13)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.052
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     711
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+2.4074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2762
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            B6.cif
_cod_data_source_block           B6
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1561737
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.885
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4006(3) 0.4248(2) 0.68458(18) 0.0335(7) Uani 1 1 d . . . . .
C2 C 0.4168(3) 0.5148(2) 0.62818(17) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.2955(3) 0.5395(2) 0.56659(17) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.2058 0.4980 0.5587 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3091(3) 0.6267(2) 0.51689(16) 0.0283(6) Uani 1 1 d . . . . .
C5 C 0.4452(3) 0.6864(2) 0.52718(18) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.4546 0.7442 0.4931 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5666(3) 0.6604(2) 0.58787(18) 0.0325(6) Uani 1 1 d . . . . .
C7 C 0.5517(3) 0.5751(2) 0.63879(19) 0.0344(7) Uani 1 1 d . . . . .
H7 H 0.6326 0.5583 0.6803 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1786(3) 0.6584(2) 0.45191(17) 0.0320(6) Uani 1 1 d . . . . .
C9 C 0.3261(9) 0.1470(6) 0.9677(4) 0.0388(15) Uani 0.515(5) 1 d . U P A 1
H9 H 0.3071 0.2140 0.9891 0.047 Uiso 0.515(5) 1 calc R U P A 1
C10 C 0.3049(8) 0.0543(6) 1.0104(4) 0.0464(16) Uani 0.515(5) 1 d . U P A 1
H10 H 0.2743 0.0598 1.0600 0.056 Uiso 0.515(5) 1 calc R U P A 1
C11 C 0.3288(8) -0.0445(6) 0.9799(5) 0.0462(15) Uani 0.515(5) 1 d . U P A 1
H11 H 0.3156 -0.1069 1.0087 0.055 Uiso 0.515(5) 1 calc R U P A 1
C12 C 0.3738(10) -0.0521(6) 0.9043(5) 0.0369(16) Uani 0.515(5) 1 d . U P A 1
C13 C 0.4020(12) -0.1511(8) 0.8687(6) 0.047(2) Uani 0.515(5) 1 d . U P A 1
H13 H 0.3879 -0.2154 0.8950 0.056 Uiso 0.515(5) 1 calc R U P A 1
C14 C 0.4490(12) -0.1547(7) 0.7974(6) 0.043(2) Uani 0.515(5) 1 d . U P A 1
H14 H 0.4653 -0.2213 0.7746 0.051 Uiso 0.515(5) 1 calc R U P A 1
C15 C 0.4747(11) -0.0555(7) 0.7558(6) 0.0404(17) Uani 0.515(5) 1 d . U P A 1
C16 C 0.4475(12) 0.0449(9) 0.7898(7) 0.0260(18) Uani 0.515(5) 1 d . U P A 1
C17 C 0.3939(13) 0.0489(9) 0.8661(5) 0.0255(16) Uani 0.515(5) 1 d . U P A 1
C18 C 0.5227(10) -0.0527(6) 0.6804(5) 0.0516(17) Uani 0.515(5) 1 d . U P A 1
H18 H 0.5397 -0.1169 0.6546 0.062 Uiso 0.515(5) 1 calc R U P A 1
C19 C 0.5439(9) 0.0441(6) 0.6458(4) 0.0518(17) Uani 0.515(5) 1 d . U P A 1
H19 H 0.5751 0.0465 0.5961 0.062 Uiso 0.515(5) 1 calc R U P A 1
C20 C 0.5188(10) 0.1398(6) 0.6852(4) 0.0420(15) Uani 0.515(5) 1 d . U P A 1
H20 H 0.5383 0.2053 0.6618 0.050 Uiso 0.515(5) 1 calc R U P A 1
N2 N 0.4691(10) 0.1414(9) 0.7533(7) 0.0296(19) Uani 0.515(5) 1 d . U P A 1
N1 N 0.3724(14) 0.1437(9) 0.8975(5) 0.0281(18) Uani 0.515(5) 1 d . U P A 1
C9' C 0.2670(10) 0.1276(7) 0.9340(5) 0.0441(17) Uani 0.485(5) 1 d . U P A 2
H9' H 0.2386 0.1917 0.9563 0.053 Uiso 0.485(5) 1 calc R U P A 2
C10' C 0.2224(10) 0.0291(7) 0.9633(5) 0.0559(19) Uani 0.485(5) 1 d . U P A 2
H10' H 0.1636 0.0279 1.0039 0.067 Uiso 0.485(5) 1 calc R U P A 2
C11' C 0.2651(10) -0.0642(7) 0.9322(6) 0.0548(18) Uani 0.485(5) 1 d . U P A 2
H11' H 0.2364 -0.1299 0.9520 0.066 Uiso 0.485(5) 1 calc R U P A 2
C12' C 0.3534(11) -0.0636(7) 0.8696(6) 0.0422(18) Uani 0.485(5) 1 d . U P A 2
C13' C 0.4066(12) -0.1575(7) 0.8346(7) 0.045(2) Uani 0.485(5) 1 d . U P A 2
H13' H 0.3830 -0.2255 0.8527 0.053 Uiso 0.485(5) 1 calc R U P A 2
C14' C 0.4909(12) -0.1498(8) 0.7756(6) 0.046(2) Uani 0.485(5) 1 d . U P A 2
H14' H 0.5232 -0.2128 0.7534 0.055 Uiso 0.485(5) 1 calc R U P A 2
C15' C 0.5314(11) -0.0488(8) 0.7468(7) 0.0402(17) Uani 0.485(5) 1 d . U P A 2
C16' C 0.4839(14) 0.0470(10) 0.7809(7) 0.0286(18) Uani 0.485(5) 1 d . U P A 2
C17' C 0.3958(14) 0.0378(8) 0.8434(6) 0.0276(18) Uani 0.485(5) 1 d . U P A 2
C18' C 0.6243(10) -0.0370(7) 0.6881(5) 0.0486(17) Uani 0.485(5) 1 d . U P A 2
H18' H 0.6622 -0.0974 0.6651 0.058 Uiso 0.485(5) 1 calc R U P A 2
C19' C 0.6576(9) 0.0631(6) 0.6656(4) 0.0469(16) Uani 0.485(5) 1 d . U P A 2
H19' H 0.7173 0.0720 0.6258 0.056 Uiso 0.485(5) 1 calc R U P A 2
C20' C 0.6039(9) 0.1540(6) 0.7010(4) 0.0382(15) Uani 0.485(5) 1 d . U P A 2
H20' H 0.6287 0.2224 0.6842 0.046 Uiso 0.485(5) 1 calc R U P A 2
N2' N 0.5182(10) 0.1458(9) 0.7582(7) 0.0274(18) Uani 0.485(5) 1 d . U P A 2
N1' N 0.3485(15) 0.1324(10) 0.8756(5) 0.0286(19) Uani 0.485(5) 1 d . U P A 2
O1 O 0.4907(3) 0.42581(18) 0.75182(14) 0.0494(6) Uani 1 1 d . . . . .
O2 O 0.3030(2) 0.35239(17) 0.66450(13) 0.0418(5) Uani 1 1 d . . . . .
O3 O 0.0496(3) 0.61163(19) 0.44738(14) 0.0492(6) Uani 1 1 d . . . . .
O4 O 0.1985(3) 0.7306(2) 0.40374(14) 0.0470(6) Uani 1 1 d . . . . .
O5 O 0.6974(3) 0.72250(18) 0.59645(16) 0.0498(6) Uani 1 1 d . . . . .
H5A H 0.7700 0.6891 0.6225 0.060 Uiso 1 1 calc R U . . .
O6 O 0.9472(3) 0.5995(2) 0.6357(2) 0.0611(7) Uani 1 1 d D . . . .
Cd1 Cd 0.44188(2) 0.29234(2) 0.83066(2) 0.02766(10) Uani 1 1 d . . . . .
H6A H 0.945(7) 0.577(4) 0.5873(14) 0.12(2) Uiso 1 1 d D . . . .
H6B H 0.955(7) 0.549(3) 0.672(2) 0.12(2) Uiso 1 1 d 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'
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
O2 C1 O1 122.9(3) . .
O2 C1 C2 120.1(3) . .
O1 C1 C2 117.0(3) . .
C7 C2 C3 120.3(3) . .
C7 C2 C1 119.7(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.1(3) . .
C3 C4 C8 120.9(3) . .
C5 C4 C8 119.0(3) . .
C6 C5 C4 120.2(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
O5 C6 C5 118.1(3) . .
O5 C6 C7 122.1(3) . .
C5 C6 C7 119.8(3) . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O4 C8 O3 121.2(3) . .
O4 C8 C4 119.5(3) . .
O3 C8 C4 119.2(3) . .
O4 C8 Cd1 61.38(16) . 4_565
O3 C8 Cd1 59.92(15) . 4_565
C4 C8 Cd1 177.6(2) . 4_565
N1 C9 C10 122.3(8) . .
N1 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 120.1(6) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 123.2(7) . .
C13 C12 C17 121.3(7) . .
C11 C12 C17 115.4(7) . .
C14 C13 C12 121.4(8) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 120.5(8) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C18 116.7(8) . .
C16 C15 C14 119.5(8) . .
C18 C15 C14 123.8(8) . .
N2 C16 C15 122.3(9) . .
N2 C16 C17 117.7(9) . .
C15 C16 C17 120.1(8) . .
N1 C17 C12 123.9(7) . .
N1 C17 C16 118.8(9) . .
C12 C17 C16 117.2(8) . .
C19 C18 C15 119.8(7) . .
C19 C18 H18 120.1 . .
C15 C18 H18 120.1 . .
C18 C19 C20 119.6(7) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N2 C20 C19 122.9(8) . .
N2 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C20 N2 C16 118.7(9) . .
C20 N2 Cd1 126.7(7) . .
C16 N2 Cd1 114.1(7) . .
C17 N1 C9 118.6(9) . .
C17 N1 Cd1 116.4(6) . .
C9 N1 Cd1 124.7(7) . .
N1' C9' C10' 121.9(9) . .
N1' C9' H9' 119.1 . .
C10' C9' H9' 119.1 . .
C11' C10' C9' 119.4(7) . .
C11' C10' H10' 120.3 . .
C9' C10' H10' 120.3 . .
C10' C11' C12' 121.0(7) . .
C10' C11' H11' 119.5 . .
C12' C11' H11' 119.5 . .
C17' C12' C13' 118.3(9) . .
C17' C12' C11' 116.8(8) . .
C13' C12' C11' 124.9(8) . .
C14' C13' C12' 121.1(9) . .
C14' C13' H13' 119.5 . .
C12' C13' H13' 119.5 . .
C13' C14' C15' 121.7(9) . .
C13' C14' H14' 119.1 . .
C15' C14' H14' 119.1 . .
C18' C15' C14' 123.6(8) . .
C18' C15' C16' 117.0(8) . .
C14' C15' C16' 119.3(9) . .
N2' C16' C15' 123.5(9) . .
N2' C16' C17' 118.0(10) . .
C15' C16' C17' 118.5(9) . .
N1' C17' C12' 121.0(9) . .
N1' C17' C16' 117.9(9) . .
C12' C17' C16' 121.1(9) . .
C19' C18' C15' 118.8(7) . .
C19' C18' H18' 120.6 . .
C15' C18' H18' 120.6 . .
C18' C19' C20' 120.8(7) . .
C18' C19' H19' 119.6 . .
C20' C19' H19' 119.6 . .
N2' C20' C19' 122.0(8) . .
N2' C20' H20' 119.0 . .
C19' C20' H20' 119.0 . .
C16' N2' C20' 117.8(10) . .
C16' N2' Cd1 117.1(7) . .
C20' N2' Cd1 124.8(7) . .
C9' N1' C17' 119.8(10) . .
C9' N1' Cd1 123.6(8) . .
C17' N1' Cd1 116.2(7) . .
C1 O1 Cd1 112.27(19) . .
C1 O2 Cd1 146.0(2) . 2_556
C8 O3 Cd1 92.49(18) . 4_565
C8 O4 Cd1 91.45(18) . 4_565
C6 O5 H5A 109.5 . .
H6A O6 H6B 116(3) . .
O1 Cd1 O2 93.65(9) . 2_556
O1 Cd1 N1 172.4(2) . .
O2 Cd1 N1 84.7(3) 2_556 .
O1 Cd1 N2 102.0(3) . .
O2 Cd1 N2 118.2(2) 2_556 .
N1 Cd1 N2 72.4(3) . .
O1 Cd1 N1' 162.1(2) . .
O2 Cd1 N1' 82.9(3) 2_556 .
O1 Cd1 N2' 98.9(3) . .
O2 Cd1 N2' 128.7(2) 2_556 .
N1' Cd1 N2' 70.4(4) . .
O1 Cd1 O3 92.27(9) . 4_666
O2 Cd1 O3 92.69(8) 2_556 4_666
N1 Cd1 O3 95.2(2) . 4_666
N2 Cd1 O3 144.5(3) . 4_666
N1' Cd1 O3 105.4(2) . 4_666
N2' Cd1 O3 135.8(3) . 4_666
O1 Cd1 O4 97.81(9) . 4_666
O2 Cd1 O4 145.67(8) 2_556 4_666
N1 Cd1 O4 87.6(3) . 4_666
N2 Cd1 O4 90.9(2) . 4_666
N1' Cd1 O4 94.8(3) . 4_666
N2' Cd1 O4 81.3(3) . 4_666
O3 Cd1 O4 54.75(7) 4_666 4_666
O1 Cd1 C8 94.90(8) . 4_666
O2 Cd1 C8 119.82(8) 2_556 4_666
N1 Cd1 C8 92.3(3) . 4_666
N2 Cd1 C8 117.8(3) . 4_666
N1' Cd1 C8 102.1(3) . 4_666
N2' Cd1 C8 108.4(3) . 4_666
O3 Cd1 C8 27.59(8) 4_666 4_666
O4 Cd1 C8 27.18(8) 4_666 4_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(4) .
C1 O1 1.267(4) .
C1 C2 1.489(4) .
C2 C7 1.384(4) .
C2 C3 1.387(4) .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C4 C5 1.389(4) .
C4 C8 1.494(4) .
C5 C6 1.382(4) .
C5 H5 0.9300 .
C6 O5 1.368(4) .
C6 C7 1.382(4) .
C7 H7 0.9300 .
C8 O4 1.243(4) .
C8 O3 1.261(4) .
C8 Cd1 2.720(3) 4_565
C9 N1 1.324(11) .
C9 C10 1.385(9) .
C9 H9 0.9300 .
C10 C11 1.356(10) .
C10 H10 0.9300 .
C11 C12 1.408(11) .
C11 H11 0.9300 .
C12 C13 1.404(11) .
C12 C17 1.431(11) .
C13 C14 1.345(13) .
C13 H13 0.9300 .
C14 C15 1.452(12) .
C14 H14 0.9300 .
C15 C16 1.406(12) .
C15 C18 1.414(11) .
C16 N2 1.373(12) .
C16 C17 1.452(10) .
C17 N1 1.313(12) .
C18 C19 1.360(11) .
C18 H18 0.9300 .
C19 C20 1.394(10) .
C19 H19 0.9300 .
C20 N2 1.304(11) .
C20 H20 0.9300 .
N2 Cd1 2.316(11) .
N1 Cd1 2.295(11) .
C9' N1' 1.321(12) .
C9' C10' 1.396(11) .
C9' H9' 0.9300 .
C10' C11' 1.348(12) .
C10' H10' 0.9300 .
C11' C12' 1.420(12) .
C11' H11' 0.9300 .
C12' C17' 1.402(13) .
C12' C13' 1.419(13) .
C13' C14' 1.348(13) .
C13' H13' 0.9300 .
C14' C15' 1.407(12) .
C14' H14' 0.9300 .
C15' C18' 1.401(12) .
C15' C16' 1.412(13) .
C16' N2' 1.330(13) .
C16' C17' 1.422(12) .
C17' N1' 1.384(13) .
C18' C19' 1.341(11) .
C18' H18' 0.9300 .
C19' C20' 1.394(10) .
C19' H19' 0.9300 .
C20' N2' 1.331(12) .
C20' H20' 0.9300 .
N2' Cd1 2.351(12) .
N1' Cd1 2.319(12) .
O1 Cd1 2.211(2) .
O2 Cd1 2.290(2) 2_556
O3 Cd1 2.356(2) 4_565
O4 Cd1 2.388(2) 4_565
O5 H5A 0.8200 .
O6 H6A 0.862(19) .
O6 H6B 0.876(19) .
Cd1 O2 2.290(2) 2_556
Cd1 O3 2.356(2) 4_666
Cd1 O4 2.388(2) 4_666
Cd1 C8 2.720(3) 4_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O5 0.93 2.34 3.084(7) 136.7 4_566
C19' H19' O4 0.93 2.62 3.161(9) 117.5 3_666
C20' H20' O4 0.93 2.38 3.046(8) 128.5 3_666
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C1 C2 C7 -160.1(3) . . . .
O1 C1 C2 C7 19.1(4) . . . .
O2 C1 C2 C3 21.5(4) . . . .
O1 C1 C2 C3 -159.3(3) . . . .
C7 C2 C3 C4 -1.5(4) . . . .
C1 C2 C3 C4 176.9(3) . . . .
C2 C3 C4 C5 2.1(4) . . . .
C2 C3 C4 C8 -177.6(3) . . . .
C3 C4 C5 C6 -1.1(4) . . . .
C8 C4 C5 C6 178.6(3) . . . .
C4 C5 C6 O5 -179.0(3) . . . .
C4 C5 C6 C7 -0.6(5) . . . .
O5 C6 C7 C2 179.6(3) . . . .
C5 C6 C7 C2 1.2(5) . . . .
C3 C2 C7 C6 -0.2(5) . . . .
C1 C2 C7 C6 -178.5(3) . . . .
C3 C4 C8 O4 -173.6(3) . . . .
C5 C4 C8 O4 6.6(4) . . . .
C3 C4 C8 O3 6.9(4) . . . .
C5 C4 C8 O3 -172.9(3) . . . .
N1 C9 C10 C11 -1.3(13) . . . .
C9 C10 C11 C12 -0.6(12) . . . .
C10 C11 C12 C13 179.5(8) . . . .
C10 C11 C12 C17 1.3(12) . . . .
C11 C12 C13 C14 -178.1(9) . . . .
C17 C12 C13 C14 0.0(14) . . . .
C12 C13 C14 C15 1.1(14) . . . .
C13 C14 C15 C16 -1.1(14) . . . .
C13 C14 C15 C18 -179.4(9) . . . .
C18 C15 C16 N2 -1.3(14) . . . .
C14 C15 C16 N2 -179.8(9) . . . .
C18 C15 C16 C17 178.4(9) . . . .
C14 C15 C16 C17 -0.1(14) . . . .
C13 C12 C17 N1 -178.5(10) . . . .
C11 C12 C17 N1 -0.3(14) . . . .
C13 C12 C17 C16 -1.1(14) . . . .
C11 C12 C17 C16 177.1(9) . . . .
N2 C16 C17 N1 -1.6(14) . . . .
C15 C16 C17 N1 178.6(10) . . . .
N2 C16 C17 C12 -179.1(9) . . . .
C15 C16 C17 C12 1.1(14) . . . .
C16 C15 C18 C19 1.6(13) . . . .
C14 C15 C18 C19 -180.0(8) . . . .
C15 C18 C19 C20 0.3(12) . . . .
C18 C19 C20 N2 -2.9(13) . . . .
C19 C20 N2 C16 3.1(13) . . . .
C19 C20 N2 Cd1 174.4(6) . . . .
C15 C16 N2 C20 -1.0(14) . . . .
C17 C16 N2 C20 179.2(9) . . . .
C15 C16 N2 Cd1 -173.4(8) . . . .
C17 C16 N2 Cd1 6.9(11) . . . .
C12 C17 N1 C9 -1.5(16) . . . .
C16 C17 N1 C9 -178.9(10) . . . .
C12 C17 N1 Cd1 172.7(8) . . . .
C16 C17 N1 Cd1 -4.7(12) . . . .
C10 C9 N1 C17 2.3(14) . . . .
C10 C9 N1 Cd1 -171.3(7) . . . .
N1' C9' C10' C11' 1.0(14) . . . .
C9' C10' C11' C12' -0.7(13) . . . .
C10' C11' C12' C17' 1.3(14) . . . .
C10' C11' C12' C13' 178.4(9) . . . .
C17' C12' C13' C14' -2.5(14) . . . .
C11' C12' C13' C14' -179.5(10) . . . .
C12' C13' C14' C15' 0.8(14) . . . .
C13' C14' C15' C18' 177.2(10) . . . .
C13' C14' C15' C16' 0.6(15) . . . .
C18' C15' C16' N2' 2.4(16) . . . .
C14' C15' C16' N2' 179.2(11) . . . .
C18' C15' C16' C17' -177.0(10) . . . .
C14' C15' C16' C17' -0.2(15) . . . .
C13' C12' C17' N1' -179.5(9) . . . .
C11' C12' C17' N1' -2.2(14) . . . .
C13' C12' C17' C16' 2.8(14) . . . .
C11' C12' C17' C16' -179.9(10) . . . .
N2' C16' C17' N1' 1.3(15) . . . .
C15' C16' C17' N1' -179.3(10) . . . .
N2' C16' C17' C12' 179.0(11) . . . .
C15' C16' C17' C12' -1.5(15) . . . .
C14' C15' C18' C19' -179.2(9) . . . .
C16' C15' C18' C19' -2.5(13) . . . .
C15' C18' C19' C20' 1.4(12) . . . .
C18' C19' C20' N2' 0.0(12) . . . .
C15' C16' N2' C20' -1.0(17) . . . .
C17' C16' N2' C20' 178.4(10) . . . .
C15' C16' N2' Cd1 -175.5(9) . . . .
C17' C16' N2' Cd1 3.9(14) . . . .
C19' C20' N2' C16' -0.3(14) . . . .
C19' C20' N2' Cd1 173.8(6) . . . .
C10' C9' N1' C17' -1.9(14) . . . .
C10' C9' N1' Cd1 -175.3(7) . . . .
C12' C17' N1' C9' 2.5(14) . . . .
C16' C17' N1' C9' -179.7(10) . . . .
C12' C17' N1' Cd1 176.4(8) . . . .
C16' C17' N1' Cd1 -5.8(12) . . . .
O2 C1 O1 Cd1 -4.2(4) . . . .
C2 C1 O1 Cd1 176.6(2) . . . .
O1 C1 O2 Cd1 85.3(4) . . . 2_556
C2 C1 O2 Cd1 -95.5(4) . . . 2_556
O4 C8 O3 Cd1 3.2(3) . . . 4_565
C4 C8 O3 Cd1 -177.4(2) . . . 4_565
O3 C8 O4 Cd1 -3.1(3) . . . 4_565
C4 C8 O4 Cd1 177.4(2) . . . 4_565

_cod_database_fobs_code 1561737
