#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/67/4506767.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_4506767
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Construction of Metal--Organic Frameworks Based on Two Neutral
 Tetradentate Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4911
_journal_paper_doi               10.1021/cg300803n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C40 H46 Cd2 N8 O13'
_chemical_formula_sum            'C40 H46 Cd2 N8 O13'
_chemical_formula_weight         1071.65
_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                 103.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2708(9)
_cell_length_b                   16.9735(17)
_cell_length_c                   15.3137(15)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.39
_cell_volume                     2344.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12861
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0869P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                3001
_reflns_number_total             4134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300803n_si_002.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 /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               4506767
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
_atom_site_disorder_group
C1 C 0.8838(8) 0.9144(4) 0.5855(4) 0.0587(15) Uani 1 1 d U .
H1 H 0.8629 0.9639 0.5597 0.070 Uiso 1 1 calc R .
C2 C 0.9487(8) 0.8566(4) 0.5517(4) 0.0575(14) Uani 1 1 d U .
H2 H 0.9803 0.8577 0.4983 0.069 Uiso 1 1 calc R .
C3 C 0.8984(7) 0.8181(3) 0.6760(4) 0.0486(13) Uani 1 1 d U .
H3 H 0.8891 0.7869 0.7243 0.058 Uiso 1 1 calc R .
C4 C 1.0281(7) 0.7200(3) 0.6044(4) 0.0465(12) Uani 1 1 d U .
C5 C 1.0247(7) 0.6886(3) 0.5212(4) 0.0495(12) Uani 1 1 d U .
H5 H 0.9735 0.7139 0.4693 0.059 Uiso 1 1 calc R .
C6 C 1.0990(7) 0.6187(3) 0.5162(4) 0.0491(13) Uani 1 1 d U .
C7 C 1.1764(7) 0.5808(3) 0.5920(4) 0.0474(13) Uani 1 1 d U .
H7 H 1.2272 0.5342 0.5880 0.057 Uiso 1 1 calc R .
C8 C 1.1764(7) 0.6143(3) 0.6744(3) 0.0427(12) Uani 1 1 d U .
C9 C 1.1032(7) 0.6828(3) 0.6812(3) 0.0453(12) Uani 1 1 d U .
H9 H 1.1039 0.7041 0.7373 0.054 Uiso 1 1 calc R .
C10 C 1.0143(11) 0.6131(5) 0.3496(5) 0.098(2) Uani 1 1 d U .
H10 H 0.9454 0.6539 0.3409 0.117 Uiso 1 1 calc R .
C11 C 1.0533(11) 0.5679(5) 0.2849(5) 0.100(2) Uani 1 1 d U .
H11 H 1.0229 0.5766 0.2234 0.120 Uiso 1 1 calc R .
C12 C 1.1614(8) 0.5231(3) 0.4084(4) 0.0543(14) Uani 1 1 d U .
H12 H 1.2182 0.4897 0.4509 0.065 Uiso 1 1 calc R .
C13 C 0.5494(8) 1.1319(4) 0.5507(4) 0.0636(15) Uani 1 1 d U .
H13 H 0.4607 1.1068 0.5139 0.076 Uiso 1 1 calc R .
C14 C 0.4982(9) 1.2032(4) 0.5956(5) 0.0741(16) Uani 1 1 d U .
H14A H 0.5836 1.2288 0.6336 0.089 Uiso 1 1 calc R .
H14B H 0.4334 1.1861 0.6333 0.089 Uiso 1 1 calc R .
C15 C 0.4159(9) 1.2622(4) 0.5265(5) 0.0751(17) Uani 1 1 d U .
H15A H 0.3893 1.3081 0.5572 0.090 Uiso 1 1 calc R .
H15B H 0.3252 1.2384 0.4924 0.090 Uiso 1 1 calc R .
C16 C 0.5114(9) 1.2879(4) 0.4623(5) 0.0643(15) Uani 1 1 d U .
H16 H 0.5979 1.3166 0.4965 0.077 Uiso 1 1 calc R .
C17 C 0.5641(9) 1.2165(4) 0.4200(5) 0.0722(17) Uani 1 1 d U .
H17A H 0.6308 1.2333 0.3833 0.087 Uiso 1 1 calc R .
H17B H 0.4797 1.1910 0.3811 0.087 Uiso 1 1 calc R .
C18 C 0.6431(9) 1.1578(4) 0.4890(4) 0.0723(16) Uani 1 1 d U .
H18A H 0.6707 1.1122 0.4584 0.087 Uiso 1 1 calc R .
H18B H 0.7334 1.1815 0.5239 0.087 Uiso 1 1 calc R .
C19 C 0.6233(9) 1.0732(4) 0.6181(4) 0.0583(15) Uani 1 1 d U .
C20 C 0.4237(10) 1.3417(4) 0.3922(5) 0.0625(17) Uani 1 1 d U .
Cd1 Cd 1.2500 0.42261(3) 0.2500 0.0418(2) Uani 1 2 d S .
Cd2 Cd 0.7500 0.97227(3) 0.7500 0.0419(2) Uani 1 2 d S .
N1 N 0.8517(6) 0.8906(3) 0.6645(3) 0.0506(13) Uani 1 1 d . .
N2 N 0.9608(6) 0.7937(3) 0.6108(3) 0.0446(12) Uani 1 1 d . .
N3 N 1.0968(6) 0.5864(3) 0.4297(3) 0.0553(14) Uani 1 1 d . .
N4 N 1.1389(6) 0.5109(3) 0.3220(3) 0.0531(14) Uani 1 1 d . .
O1 O 0.7600(6) 1.0749(2) 0.6469(3) 0.0632(13) Uani 1 1 d . .
O2 O 0.5470(5) 1.0227(3) 0.6475(3) 0.0679(13) Uani 1 1 d . .
O3 O 0.3608(17) 1.3164(6) 0.3185(7) 0.081(5) Uani 0.564(18) 1 d P 1
O4 O 0.4362(16) 1.4144(5) 0.4024(8) 0.095(6) Uani 0.564(18) 1 d P 1
O5 O 1.2500 0.5728(3) 0.7500 0.0503(15) Uani 1 2 d S .
O3' O 0.292(2) 1.3630(10) 0.4019(10) 0.123(9) Uani 0.436(18) 1 d P 2
O4' O 0.451(2) 1.365(2) 0.3394(19) 0.18(2) Uani 0.436(18) 1 d P 2
O1W O -0.0200(9) 0.8319(5) 0.3423(4) 0.136(3) Uani 1 1 d . .
H1WA H -0.0302 0.8760 0.3153 0.204 Uiso 1 1 d R .
H1WB H 0.0652 0.8131 0.3428 0.204 Uiso 1 1 d R .
O2W O 0.539(3) 0.5332(10) 0.4281(9) 0.490(19) Uani 1 1 d . .
H2WC H 0.4905 0.5721 0.4414 0.589 Uiso 1 1 d R .
H2WA H 0.4879 0.4946 0.4025 0.736 Uiso 1 1 d R .
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
C2 C1 N1 109.9(5) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C1 C2 N2 106.9(5) . .
C1 C2 H2 126.5 . .
N2 C2 H2 126.5 . .
N1 C3 N2 112.4(5) . .
N1 C3 H3 123.8 . .
N2 C3 H3 123.8 . .
C9 C4 C5 121.0(5) . .
C9 C4 N2 119.5(5) . .
C5 C4 N2 119.5(5) . .
C4 C5 C6 118.6(5) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 121.6(5) . .
C7 C6 N3 119.8(5) . .
C5 C6 N3 118.6(5) . .
C6 C7 C8 117.9(5) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
C9 C8 C7 121.6(5) . .
C9 C8 O5 121.7(5) . .
C7 C8 O5 116.6(5) . .
C8 C9 C4 119.3(5) . .
C8 C9 H9 120.4 . .
C4 C9 H9 120.4 . .
N3 C10 C11 106.2(7) . .
N3 C10 H10 126.9 . .
C11 C10 H10 126.9 . .
N4 C11 C10 109.8(7) . .
N4 C11 H11 125.1 . .
C10 C11 H11 125.1 . .
N4 C12 N3 114.1(6) . .
N4 C12 H12 123.0 . .
N3 C12 H12 123.0 . .
C19 C13 C18 113.3(6) . .
C19 C13 C14 111.2(5) . .
C18 C13 C14 109.9(6) . .
C19 C13 H13 107.4 . .
C18 C13 H13 107.4 . .
C14 C13 H13 107.4 . .
C13 C14 C15 111.5(6) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C14 C15 C16 111.2(6) . .
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C20 C16 C17 110.9(6) . .
C20 C16 C15 109.6(7) . .
C17 C16 C15 109.9(6) . .
C20 C16 H16 108.8 . .
C17 C16 H16 108.8 . .
C15 C16 H16 108.8 . .
C16 C17 C18 112.5(6) . .
C16 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C13 C18 C17 112.2(6) . .
C13 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
C13 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
O1 C19 O2 120.1(6) . .
O1 C19 C13 120.0(6) . .
O2 C19 C13 119.9(7) . .
O1 C19 Cd2 61.2(3) . .
O2 C19 Cd2 59.0(3) . .
C13 C19 Cd2 175.8(5) . .
O4' C20 O3 63(2) . .
O4' C20 O4 71(2) . .
O3 C20 O4 118.3(9) . .
O4' C20 O3' 113.9(13) . .
O3 C20 O3' 86.8(12) . .
O4 C20 O3' 77.0(11) . .
O4' C20 C16 129.3(14) . .
O3 C20 C16 120.9(8) . .
O4 C20 C16 119.6(8) . .
O3' C20 C16 116.8(9) . .
O4' C20 Cd1 50.6(11) . 1_465
O3 C20 Cd1 51.6(5) . 1_465
O4 C20 Cd1 68.0(6) . 1_465
O3' C20 Cd1 64.1(6) . 1_465
C16 C20 Cd1 172.3(6) . 1_465
O3 Cd1 O3 71.1(5) 2_645 1_645
O3 Cd1 N4 124.1(5) 2_645 .
O3 Cd1 N4 121.7(4) 1_645 .
O3 Cd1 N4 121.7(4) 2_645 2_755
O3 Cd1 N4 124.1(5) 1_645 2_755
N4 Cd1 N4 96.3(3) . 2_755
O3 Cd1 O4' 30.2(8) 2_645 2_645
O3 Cd1 O4' 99.3(12) 1_645 2_645
N4 Cd1 O4' 100.2(6) . 2_645
N4 Cd1 O4' 113.4(9) 2_755 2_645
O3 Cd1 O4' 99.3(12) 2_645 1_645
O3 Cd1 O4' 30.2(8) 1_645 1_645
N4 Cd1 O4' 113.4(9) . 1_645
N4 Cd1 O4' 100.2(6) 2_755 1_645
O4' Cd1 O4' 129(2) 2_645 1_645
O3 Cd1 O3' 43.0(5) 2_645 2_645
O3 Cd1 O3' 93.9(6) 1_645 2_645
N4 Cd1 O3' 137.8(5) . 2_645
N4 Cd1 O3' 78.6(4) 2_755 2_645
O4' Cd1 O3' 47.8(6) 2_645 2_645
O4' Cd1 O3' 108.7(9) 1_645 2_645
O3 Cd1 O3' 93.9(6) 2_645 1_645
O3 Cd1 O3' 43.0(5) 1_645 1_645
N4 Cd1 O3' 78.6(4) . 1_645
N4 Cd1 O3' 137.8(5) 2_755 1_645
O4' Cd1 O3' 108.7(9) 2_645 1_645
O4' Cd1 O3' 47.8(6) 1_645 1_645
O3' Cd1 O3' 131.9(9) 2_645 1_645
O3 Cd1 O4 121.8(3) 2_645 1_645
O3 Cd1 O4 52.0(3) 1_645 1_645
N4 Cd1 O4 83.0(3) . 1_645
N4 Cd1 O4 101.2(4) 2_755 1_645
O4' Cd1 O4 144.4(9) 2_645 1_645
O4' Cd1 O4 30.6(9) 1_645 1_645
O3' Cd1 O4 139.2(5) 2_645 1_645
O3' Cd1 O4 36.7(5) 1_645 1_645
O3 Cd1 O4 52.0(3) 2_645 2_645
O3 Cd1 O4 121.8(3) 1_645 2_645
N4 Cd1 O4 101.2(4) . 2_645
N4 Cd1 O4 83.0(3) 2_755 2_645
O4' Cd1 O4 30.6(9) 2_645 2_645
O4' Cd1 O4 144.4(9) 1_645 2_645
O3' Cd1 O4 36.7(5) 2_645 2_645
O3' Cd1 O4 139.2(5) 1_645 2_645
O4 Cd1 O4 173.8(4) 1_645 2_645
O3 Cd1 C20 25.6(3) 2_645 2_645
O3 Cd1 C20 95.2(3) 1_645 2_645
N4 Cd1 C20 118.0(2) . 2_645
N4 Cd1 C20 101.2(2) 2_755 2_645
O4' Cd1 C20 19.7(4) 2_645 2_645
O4' Cd1 C20 120.8(10) 1_645 2_645
O3' Cd1 C20 28.4(4) 2_645 2_645
O3' Cd1 C20 118.3(5) 1_645 2_645
O4 Cd1 C20 147.0(3) 1_645 2_645
O4 Cd1 C20 26.8(3) 2_645 2_645
O3 Cd1 C20 95.2(3) 2_645 1_645
O3 Cd1 C20 25.6(3) 1_645 1_645
N4 Cd1 C20 101.2(2) . 1_645
N4 Cd1 C20 118.0(2) 2_755 1_645
O4' Cd1 C20 120.8(10) 2_645 1_645
O4' Cd1 C20 19.7(4) 1_645 1_645
O3' Cd1 C20 118.3(5) 2_645 1_645
O3' Cd1 C20 28.4(4) 1_645 1_645
O4 Cd1 C20 26.8(3) 1_645 1_645
O4 Cd1 C20 147.0(3) 2_645 1_645
C20 Cd1 C20 120.2(3) 2_645 1_645
N1 Cd2 N1 104.2(2) 2_656 .
N1 Cd2 O2 102.50(18) 2_656 2_656
N1 Cd2 O2 103.70(18) . 2_656
N1 Cd2 O2 103.70(18) 2_656 .
N1 Cd2 O2 102.50(18) . .
O2 Cd2 O2 136.7(2) 2_656 .
N1 Cd2 O1 88.78(17) 2_656 2_656
N1 Cd2 O1 157.64(19) . 2_656
O2 Cd2 O1 55.07(17) 2_656 2_656
O2 Cd2 O1 91.69(17) . 2_656
N1 Cd2 O1 157.64(18) 2_656 .
N1 Cd2 O1 88.78(17) . .
O2 Cd2 O1 91.69(18) 2_656 .
O2 Cd2 O1 55.07(17) . .
O1 Cd2 O1 85.3(2) 2_656 .
N1 Cd2 C19 97.10(19) 2_656 2_656
N1 Cd2 C19 130.9(2) . 2_656
O2 Cd2 C19 27.72(19) 2_656 2_656
O2 Cd2 C19 114.7(2) . 2_656
O1 Cd2 C19 27.38(18) 2_656 2_656
O1 Cd2 C19 87.42(18) . 2_656
N1 Cd2 C19 130.9(2) 2_656 .
N1 Cd2 C19 97.10(19) . .
O2 Cd2 C19 114.7(2) 2_656 .
O2 Cd2 C19 27.72(19) . .
O1 Cd2 C19 87.42(18) 2_656 .
O1 Cd2 C19 27.38(18) . .
C19 Cd2 C19 101.3(3) 2_656 .
C3 N1 C1 105.2(5) . .
C3 N1 Cd2 132.3(4) . .
C1 N1 Cd2 122.4(4) . .
C3 N2 C2 105.5(5) . .
C3 N2 C4 127.1(5) . .
C2 N2 C4 127.3(5) . .
C12 N3 C10 104.0(5) . .
C12 N3 C6 129.6(5) . .
C10 N3 C6 126.2(5) . .
C11 N4 C12 105.3(6) . .
C11 N4 Cd1 125.9(5) . .
C12 N4 Cd1 128.2(4) . .
C19 O1 Cd2 91.4(4) . .
C19 O2 Cd2 93.3(4) . .
C20 O3 Cd1 102.8(6) . 1_465
C20 O4 Cd1 85.2(6) . 1_465
C8 O5 C8 119.2(6) 2_756 .
C20 O3' Cd1 87.5(7) . 1_465
C20 O4' Cd1 109.7(13) . 1_465
H1WA O1W H1WB 109.5 . .
H2WC O2W H2WA 116.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.318(8) .
C1 N1 1.371(7) .
C1 H1 0.9300 .
C2 N2 1.387(7) .
C2 H2 0.9300 .
C3 N1 1.304(7) .
C3 N2 1.329(7) .
C3 H3 0.9300 .
C4 C9 1.375(8) .
C4 C5 1.375(7) .
C4 N2 1.412(7) .
C5 C6 1.384(8) .
C5 H5 0.9300 .
C6 C7 1.374(8) .
C6 N3 1.429(7) .
C7 C8 1.385(7) .
C7 H7 0.9300 .
C8 C9 1.362(8) .
C8 O5 1.392(6) .
C9 H9 0.9300 .
C10 N3 1.364(8) .
C10 C11 1.367(10) .
C10 H10 0.9300 .
C11 N4 1.297(9) .
C11 H11 0.9300 .
C12 N4 1.307(7) .
C12 N3 1.308(7) .
C12 H12 0.9300 .
C13 C19 1.484(9) .
C13 C18 1.490(9) .
C13 C14 1.521(10) .
C13 H13 0.9800 .
C14 C15 1.527(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.529(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C20 1.498(9) .
C16 C17 1.508(10) .
C16 H16 0.9800 .
C17 C18 1.512(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O1 1.242(8) .
C19 O2 1.259(8) .
C19 Cd2 2.701(6) .
C20 O4' 0.986(16) .
C20 O3 1.222(12) .
C20 O4 1.246(11) .
C20 O3' 1.311(17) .
C20 Cd1 2.757(7) 1_465
Cd1 O3 2.215(10) 2_645
Cd1 O3 2.215(10) 1_645
Cd1 N4 2.246(5) .
Cd1 N4 2.246(5) 2_755
Cd1 O4' 2.264(18) 2_645
Cd1 O4' 2.264(18) 1_645
Cd1 O3' 2.484(13) 2_645
Cd1 O3' 2.484(13) 1_645
Cd1 O4 2.566(11) 1_645
Cd1 O4 2.566(11) 2_645
Cd1 C20 2.757(7) 2_645
Cd1 C20 2.757(7) 1_645
Cd2 N1 2.256(5) 2_656
Cd2 N1 2.256(5) .
Cd2 O2 2.318(5) 2_656
Cd2 O2 2.318(5) .
Cd2 O1 2.367(4) 2_656
Cd2 O1 2.367(4) .
Cd2 C19 2.701(6) 2_656
O3 Cd1 2.215(10) 1_465
O4 Cd1 2.566(11) 1_465
O5 C8 1.392(6) 2_756
O3' Cd1 2.484(13) 1_465
O4' Cd1 2.264(18) 1_465
O1W H1WA 0.8502 .
O1W H1WB 0.8500 .
O2W H2WC 0.8500 .
O2W H2WA 0.8500 .
