#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209171.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_7209171
loop_
_publ_author_name
'Liang, Li'
'Yang, Chengfeng'
'Ma, Yingzhao'
'Deng, Hong'
_publ_section_title
;
 In situ hydrothermal syntheses of five new cadmium(ii) coordination
 polymers based on 3-(1H-tetrazol-5-yl)benzoate ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              365
_journal_paper_doi               10.1039/c2ce26720a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C28 H18 Cd3 N10 O9'
_chemical_formula_sum            'C28 H18 Cd3 N10 O9'
_chemical_formula_weight         975.75
_chemical_name_systematic
;
?
;
_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                 93.1530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6219(13)
_cell_length_b                   16.5119(16)
_cell_length_c                   13.4293(13)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.50
_cell_volume                     3016.0(5)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15162
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.2731
_exptl_absorpt_correction_T_min  0.2553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_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)+(0.0191P)²+5.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                5052
_reflns_number_total             5400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26720a.txt
_cod_data_source_block           4
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209171
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_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
C1 C 0.8823(3) 0.8817(2) 0.2559(3) 0.0191(7) Uani 1 1 d .
C2 C 0.8806(3) 0.8136(2) 0.1832(3) 0.0193(7) Uani 1 1 d .
C3 C 0.8794(3) 0.7337(2) 0.2138(3) 0.0220(8) Uani 1 1 d .
H3 H 0.8816 0.7216 0.2815 0.026 Uiso 1 1 calc R
C4 C 0.8750(3) 0.6712(2) 0.1444(3) 0.0220(8) Uani 1 1 d .
C5 C 0.8676(3) 0.5843(2) 0.1791(3) 0.0229(8) Uani 1 1 d .
C6 C 0.8730(3) 0.6894(2) 0.0437(3) 0.0305(9) Uani 1 1 d .
H6 H 0.8712 0.6481 -0.0035 0.037 Uiso 1 1 calc R
C7 C 0.8739(4) 0.7690(3) 0.0137(3) 0.0415(12) Uani 1 1 d .
H7 H 0.8718 0.7812 -0.0539 0.050 Uiso 1 1 calc R
C8 C 0.8776(3) 0.8304(2) 0.0821(3) 0.0336(10) Uani 1 1 d .
H8 H 0.8782 0.8839 0.0605 0.040 Uiso 1 1 calc R
C9 C 0.6350(3) 0.7284(2) 0.1209(3) 0.0251(8) Uani 1 1 d .
H9 H 0.6572 0.7672 0.0772 0.030 Uiso 1 1 calc R
C10 C 0.6173(3) 0.6502(2) 0.0861(3) 0.0247(8) Uani 1 1 d .
C11 C 0.6353(3) 0.6304(2) -0.0195(3) 0.0239(8) Uani 1 1 d .
C12 C 0.5800(3) 0.5937(2) 0.1485(3) 0.0350(10) Uani 1 1 d .
H12 H 0.5641 0.5420 0.1254 0.042 Uiso 1 1 calc R
C13 C 0.5663(4) 0.6148(3) 0.2460(3) 0.0380(11) Uani 1 1 d .
H13 H 0.5426 0.5773 0.2904 0.046 Uiso 1 1 calc R
C14 C 0.5884(3) 0.6922(3) 0.2762(3) 0.0343(10) Uani 1 1 d .
H14 H 0.5802 0.7060 0.3423 0.041 Uiso 1 1 calc R
C15 C 0.8679(3) 1.1889(2) 0.9347(3) 0.0264(8) Uani 1 1 d .
H15 H 0.8571 1.2293 0.8872 0.032 Uiso 1 1 calc R
C16 C 0.8751(3) 1.2102(2) 1.0339(3) 0.0249(8) Uani 1 1 d .
C17 C 0.8629(3) 1.2976(2) 1.0657(3) 0.0299(9) Uani 1 1 d .
C18 C 0.8929(3) 1.1503(3) 1.1038(3) 0.0363(10) Uani 1 1 d .
H18 H 0.8992 1.1632 1.1713 0.044 Uiso 1 1 calc R
C19 C 0.9013(4) 1.0714(3) 1.0734(3) 0.0395(11) Uani 1 1 d .
H19 H 0.9140 1.0302 1.1196 0.047 Uiso 1 1 calc R
C20 C 0.8905(3) 1.0545(2) 0.9731(3) 0.0308(9) Uani 1 1 d .
H20 H 0.8935 1.0008 0.9527 0.037 Uiso 1 1 calc R
C21 C 0.6190(3) 1.1001(2) 0.7674(3) 0.0206(8) Uani 1 1 d .
C22 C 0.6169(3) 1.1107(2) 0.8768(3) 0.0215(8) Uani 1 1 d .
C23 C 0.5989(3) 1.1880(2) 0.9112(3) 0.0301(9) Uani 1 1 d .
H23 H 0.5876 1.2302 0.8661 0.036 Uiso 1 1 calc R
C24 C 0.5977(4) 1.2027(3) 1.0126(3) 0.0376(11) Uani 1 1 d .
H24 H 0.5871 1.2549 1.0355 0.045 Uiso 1 1 calc R
C25 C 0.6123(3) 1.1401(3) 1.0795(3) 0.0335(10) Uani 1 1 d .
H25 H 0.6116 1.1502 1.1476 0.040 Uiso 1 1 calc R
C26 C 0.6280(3) 1.0618(2) 1.0457(3) 0.0235(8) Uani 1 1 d .
C27 C 0.6376(3) 0.9923(2) 1.1187(3) 0.0280(9) Uani 1 1 d .
C28 C 0.6313(3) 1.0475(2) 0.9439(3) 0.0237(8) Uani 1 1 d .
H28 H 0.6432 0.9956 0.9208 0.028 Uiso 1 1 calc R
Cd1 Cd 0.870445(19) 1.073052(15) 0.740054(19) 0.01857(7) Uani 1 1 d .
Cd2 Cd 0.63480(2) 0.880158(16) 0.271792(19) 0.02033(8) Uani 1 1 d .
Cd3 Cd 0.759274(19) 1.036977(15) 0.487193(19) 0.01972(7) Uani 1 1 d .
N1 N 0.8054(2) 0.90634(18) 0.3039(2) 0.0220(7) Uani 1 1 d .
N2 N 0.8378(2) 0.97025(18) 0.3593(2) 0.0226(7) Uani 1 1 d .
N3 N 0.9300(2) 0.98379(19) 0.3449(2) 0.0281(7) Uani 1 1 d .
N4 N 0.9605(2) 0.92872(19) 0.2790(2) 0.0263(7) Uani 1 1 d .
N5 N 0.6213(2) 0.74959(19) 0.2146(2) 0.0269(7) Uani 1 1 d .
N6 N 0.6980(2) 1.08168(19) 0.7180(2) 0.0236(7) Uani 1 1 d .
N7 N 0.6668(2) 1.08550(19) 0.6204(2) 0.0224(7) Uani 1 1 d .
N8 N 0.5744(2) 1.10472(19) 0.6122(2) 0.0235(7) Uani 1 1 d .
N9 N 0.5412(2) 1.11425(19) 0.7040(2) 0.0240(7) Uani 1 1 d .
N10 N 0.8761(2) 1.11176(18) 0.9037(2) 0.0238(7) Uani 1 1 d .
O2 O 0.8822(2) 0.56795(16) 0.2693(2) 0.0330(7) Uani 1 1 d .
O3 O 0.84770(19) 0.52953(15) 0.11425(19) 0.0255(6) Uani 1 1 d .
O4 O 0.6417(2) 0.68796(17) -0.0790(2) 0.0355(7) Uani 1 1 d .
O5 O 0.6407(2) 0.55746(16) -0.0470(2) 0.0289(6) Uani 1 1 d .
O6 O 0.6254(2) 1.00842(17) 1.2105(2) 0.0358(7) Uani 1 1 d .
O7 O 0.6522(3) 0.92288(18) 1.0906(2) 0.0457(8) Uani 1 1 d .
O8 O 0.8692(2) 1.31015(17) 1.1577(2) 0.0413(8) Uani 1 1 d .
O9 O 0.84779(18) 1.34869(13) 0.99780(17) 0.0401(7) Uani 1 1 d .
O1W O 0.66590(18) 1.11039(13) 0.36767(17) 0.0651(12) Uani 1 1 d R
H1A H 0.6522 1.0801 0.3203 0.098 Uiso 1 1 d R
H1B H 0.7144 1.1379 0.3563 0.098 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
N1 C1 N4 110.4(3) . .
N1 C1 C2 124.5(3) . .
N4 C1 C2 125.0(3) . .
C3 C2 C8 118.8(3) . .
C3 C2 C1 121.8(3) . .
C8 C2 C1 119.4(3) . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C6 C4 C3 119.4(3) . .
C6 C4 C5 120.6(3) . .
C3 C4 C5 119.9(3) . .
O2 C5 O3 121.9(3) . .
O2 C5 C4 119.6(3) . .
O3 C5 C4 118.5(3) . .
O2 C5 Cd1 60.18(19) . 4_575
O3 C5 Cd1 61.82(18) . 4_575
C4 C5 Cd1 175.3(3) . 4_575
C7 C6 C4 119.6(4) . .
C7 C6 H6 120.2 . .
C4 C6 H6 120.2 . .
C8 C7 C6 120.9(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C2 120.6(4) . .
C7 C8 H8 119.7 . .
C2 C8 H8 119.7 . .
N5 C9 C10 122.1(4) . .
N5 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C12 C10 C9 119.4(4) . .
C12 C10 C11 121.3(4) . .
C9 C10 C11 119.3(3) . .
O4 C11 O5 122.2(3) . .
O4 C11 C10 117.6(3) . .
O5 C11 C10 120.2(3) . .
C10 C12 C13 118.9(4) . .
C10 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 118.5(4) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N5 C14 C13 123.3(4) . .
N5 C14 H14 118.4 . .
C13 C14 H14 118.4 . .
N10 C15 C16 122.6(4) . .
N10 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C18 118.5(3) . .
C15 C16 C17 120.9(3) . .
C18 C16 C17 120.6(4) . .
O9 C17 O8 127.5(4) . .
O9 C17 C16 116.9(3) . .
O8 C17 C16 115.6(4) . .
C19 C18 C16 119.6(4) . .
C19 C18 H18 120.2 . .
C16 C18 H18 120.2 . .
C18 C19 C20 118.5(4) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
N10 C20 C19 123.0(4) . .
N10 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N6 C21 N9 110.8(3) . .
N6 C21 C22 125.6(3) . .
N9 C21 C22 123.5(3) . .
C28 C22 C23 119.9(3) . .
C28 C22 C21 123.1(3) . .
C23 C22 C21 116.9(3) . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 120.1(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.3(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C28 119.5(3) . .
C25 C26 C27 120.3(3) . .
C28 C26 C27 120.2(3) . .
O7 C27 O6 121.5(4) . .
O7 C27 C26 121.4(4) . .
O6 C27 C26 117.1(3) . .
C22 C28 C26 120.1(3) . .
C22 C28 H28 120.0 . .
C26 C28 H28 120.0 . .
O8 Cd1 N10 103.57(11) 4_585 .
O8 Cd1 N4 86.37(12) 4_585 3_776
N10 Cd1 N4 97.36(11) . 3_776
O8 Cd1 N6 84.53(12) 4_585 .
N10 Cd1 N6 94.85(11) . .
N4 Cd1 N6 166.20(11) 3_776 .
O8 Cd1 O2 159.28(11) 4_585 4_576
N10 Cd1 O2 96.73(10) . 4_576
N4 Cd1 O2 87.00(11) 3_776 4_576
N6 Cd1 O2 97.96(11) . 4_576
O8 Cd1 O3 105.36(10) 4_585 4_576
N10 Cd1 O3 150.47(10) . 4_576
N4 Cd1 O3 90.22(10) 3_776 4_576
N6 Cd1 O3 82.23(10) . 4_576
O2 Cd1 O3 55.05(9) 4_576 4_576
O8 Cd1 C5 132.71(11) 4_585 4_576
N10 Cd1 C5 123.71(11) . 4_576
N4 Cd1 C5 87.29(11) 3_776 4_576
N6 Cd1 C5 91.27(11) . 4_576
O2 Cd1 C5 27.22(10) 4_576 4_576
O3 Cd1 C5 27.88(10) 4_576 4_576
O6 Cd2 N5 138.84(11) 1_554 .
O6 Cd2 O4 140.48(10) 1_554 4_576
N5 Cd2 O4 80.24(11) . 4_576
O6 Cd2 N1 86.06(11) 1_554 .
N5 Cd2 N1 106.92(11) . .
O4 Cd2 N1 86.46(11) 4_576 .
O6 Cd2 N9 88.67(11) 1_554 3_676
N5 Cd2 N9 91.09(11) . 3_676
O4 Cd2 N9 84.00(11) 4_576 3_676
N1 Cd2 N9 157.87(10) . 3_676
O6 Cd2 O7 53.48(10) 1_554 1_554
N5 Cd2 O7 87.15(10) . 1_554
O4 Cd2 O7 164.68(10) 4_576 1_554
N1 Cd2 O7 88.95(11) . 1_554
N9 Cd2 O7 105.05(11) 3_676 1_554
O6 Cd2 O5 88.19(9) 1_554 4_576
N5 Cd2 O5 132.35(10) . 4_576
O4 Cd2 O5 52.32(9) 4_576 4_576
N1 Cd2 O5 77.42(9) . 4_576
N9 Cd2 O5 80.94(9) 3_676 4_576
O7 Cd2 O5 140.35(9) 1_554 4_576
O9 Cd3 O5 164.71(9) 4_585 4_576
O9 Cd3 O3 95.55(9) 4_585 4_576
O5 Cd3 O3 99.13(9) 4_576 4_576
O9 Cd3 O1W 82.94(4) 4_585 .
O5 Cd3 O1W 82.13(9) 4_576 .
O3 Cd3 O1W 175.86(9) 4_576 .
O9 Cd3 N2 100.18(10) 4_585 .
O5 Cd3 N2 82.97(10) 4_576 .
O3 Cd3 N2 94.44(10) 4_576 .
O1W Cd3 N2 89.63(10) . .
O9 Cd3 N7 88.50(10) 4_585 .
O5 Cd3 N7 89.03(10) 4_576 .
O3 Cd3 N7 83.17(10) 4_576 .
O1W Cd3 N7 92.93(10) . .
N2 Cd3 N7 171.19(10) . .
C1 N1 N2 105.3(3) . .
C1 N1 Cd2 130.3(2) . .
N2 N1 Cd2 121.8(2) . .
N3 N2 N1 110.0(3) . .
N3 N2 Cd3 120.7(2) . .
N1 N2 Cd3 128.4(2) . .
N2 N3 N4 108.4(3) . .
C1 N4 N3 105.9(3) . .
C1 N4 Cd1 138.1(2) . 3_776
N3 N4 Cd1 114.9(2) . 3_776
C9 N5 C14 117.6(3) . .
C9 N5 Cd2 123.5(3) . .
C14 N5 Cd2 118.5(3) . .
C21 N6 N7 104.6(3) . .
C21 N6 Cd1 141.2(2) . .
N7 N6 Cd1 112.5(2) . .
N8 N7 N6 110.2(3) . .
N8 N7 Cd3 124.7(2) . .
N6 N7 Cd3 124.0(2) . .
N7 N8 N9 108.8(3) . .
C21 N9 N8 105.6(3) . .
C21 N9 Cd2 132.0(2) . 3_676
N8 N9 Cd2 120.5(2) . 3_676
C20 N10 C15 117.7(3) . .
C20 N10 Cd1 118.0(2) . .
C15 N10 Cd1 124.2(3) . .
C5 O2 Cd1 92.6(2) . 4_575
C5 O3 Cd3 157.6(2) . 4_575
C5 O3 Cd1 90.3(2) . 4_575
Cd3 O3 Cd1 103.07(9) 4_575 4_575
C11 O4 Cd2 100.6(2) . 4_575
C11 O5 Cd3 130.3(2) . 4_575
C11 O5 Cd2 84.1(2) . 4_575
Cd3 O5 Cd2 116.03(11) 4_575 4_575
C27 O6 Cd2 98.5(2) . 1_556
C27 O7 Cd2 86.5(2) . 1_556
C17 O8 Cd1 129.3(3) . 4_586
C17 O9 Cd3 132.9(2) . 4_586
Cd3 O1W H1A 108.0 . .
Cd3 O1W H1B 90.1 . .
H1A O1W H1B 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.324(5) .
C1 N4 1.339(5) .
C1 C2 1.488(5) .
C2 C3 1.383(5) .
C2 C8 1.384(5) .
C3 C4 1.390(5) .
C3 H3 0.9300 .
C4 C6 1.385(5) .
C4 C5 1.514(5) .
C5 O2 1.247(5) .
C5 O3 1.273(4) .
C5 Cd1 2.723(4) 4_575
C6 C7 1.374(6) .
C6 H6 0.9300 .
C7 C8 1.368(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 N5 1.329(5) .
C9 C10 1.390(5) .
C9 H9 0.9300 .
C10 C12 1.370(6) .
C10 C11 1.489(5) .
C11 O4 1.248(5) .
C11 O5 1.263(5) .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.369(6) .
C13 H13 0.9300 .
C14 N5 1.350(5) .
C14 H14 0.9300 .
C15 N10 1.346(5) .
C15 C16 1.376(5) .
C15 H15 0.9300 .
C16 C18 1.377(6) .
C16 C17 1.518(5) .
C17 O9 1.250(5) .
C17 O8 1.251(5) .
C18 C19 1.372(6) .
C18 H18 0.9300 .
C19 C20 1.375(6) .
C19 H19 0.9300 .
C20 N10 1.334(5) .
C20 H20 0.9300 .
C21 N6 1.331(5) .
C21 N9 1.342(5) .
C21 C22 1.482(5) .
C22 C28 1.384(5) .
C22 C23 1.385(5) .
C23 C24 1.383(6) .
C23 H23 0.9300 .
C24 C25 1.378(6) .
C24 H24 0.9300 .
C25 C26 1.390(5) .
C25 H25 0.9300 .
C26 C28 1.391(5) .
C26 C27 1.510(5) .
C27 O7 1.226(5) .
C27 O6 1.282(5) .
C28 H28 0.9300 .
Cd1 O8 2.223(3) 4_585
Cd1 N10 2.286(3) .
Cd1 N4 2.332(3) 3_776
Cd1 N6 2.356(3) .
Cd1 O2 2.365(3) 4_576
Cd1 O3 2.400(3) 4_576
Cd1 C5 2.723(4) 4_576
Cd2 O6 2.273(3) 1_554
Cd2 N5 2.293(3) .
Cd2 O4 2.295(3) 4_576
Cd2 N1 2.380(3) .
Cd2 N9 2.439(3) 3_676
Cd2 O7 2.558(3) 1_554
Cd2 O5 2.640(3) 4_576
Cd3 O9 2.240(2) 4_585
Cd3 O5 2.274(3) 4_576
Cd3 O3 2.311(2) 4_576
Cd3 O1W 2.332(2) .
Cd3 N2 2.347(3) .
Cd3 N7 2.383(3) .
N1 N2 1.351(4) .
N2 N3 1.301(4) .
N3 N4 1.350(4) .
N4 Cd1 2.332(3) 3_776
N6 N7 1.356(4) .
N7 N8 1.297(4) .
N8 N9 1.345(4) .
N9 Cd2 2.439(3) 3_676
O2 Cd1 2.365(3) 4_575
O3 Cd3 2.311(2) 4_575
O3 Cd1 2.400(3) 4_575
O4 Cd2 2.295(3) 4_575
O5 Cd3 2.274(3) 4_575
O5 Cd2 2.640(3) 4_575
O6 Cd2 2.273(3) 1_556
O7 Cd2 2.558(3) 1_556
O8 Cd1 2.223(3) 4_586
O9 Cd3 2.240(2) 4_586
O1W H1A 0.8229 .
O1W H1B 0.8225 .
