#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501242.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_4501242
loop_
_publ_author_name
'Xu, Chunying'
'Li, Linke'
'Wang, Yinping'
'Guo, Qianqian'
'Wang, Xianjuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Three-Dimensional Cd(II) Coordination Polymers Based on Semirigid
 Bis(Methylbenzimidazole) and Aromatic Polycarboxylates: Syntheses,
 Topological Structures and Photoluminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4667
_journal_paper_doi               10.1021/cg200961a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C34 H30 Cd N4 O5'
_chemical_formula_weight         687.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 126.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.421(4)
_cell_length_b                   11.107(2)
_cell_length_c                   15.888(3)
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.9105
_cell_volume                     3038.3(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       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    0.0705
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+6.7875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4675
_reflns_number_total             5189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200961a_si_002.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      C2
_cod_database_code               4501242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Cd1 Cd 0.0000 0.22166(7) 0.0000 0.0325(3) Uani 1 2 d S
Cd2 Cd 0.5000 -0.10031(5) 0.5000 0.0299(2) Uani 1 2 d S
O1 O 0.0982(6) 0.0605(10) 0.1254(9) 0.081(3) Uani 1 1 d .
O2 O 0.0942(4) 0.1415(7) -0.0041(5) 0.0509(17) Uani 1 1 d .
O3 O 0.4054(5) 0.0517(8) 0.4417(5) 0.057(2) Uani 1 1 d .
O4 O 0.4095(4) -0.0398(6) 0.3254(4) 0.0433(15) Uani 1 1 d .
N1 N 0.0501(5) 0.3569(7) 0.1329(6) 0.045(2) Uani 1 1 d .
N2 N 0.0752(4) 0.4785(6) 0.2606(5) 0.0325(16) Uani 1 1 d .
C1 C -0.0606(6) 0.3874(10) 0.1392(7) 0.046(2) Uani 1 1 d .
H1A H -0.0928 0.3623 0.0673 0.069 Uiso 1 1 calc R
H1B H -0.0806 0.4610 0.1463 0.069 Uiso 1 1 calc R
H1C H -0.0607 0.3262 0.1818 0.069 Uiso 1 1 calc R
C2 C 0.0237(5) 0.4080(7) 0.1752(7) 0.034(2) Uani 1 1 d .
C3 C 0.1293(5) 0.3975(9) 0.1917(7) 0.0376(19) Uani 1 1 d .
C4 C 0.1867(6) 0.3735(9) 0.1795(8) 0.050(2) Uani 1 1 d .
H4 H 0.1785 0.3204 0.1285 0.060 Uiso 1 1 calc R
C5 C 0.2565(6) 0.4315(10) 0.2459(9) 0.054(3) Uani 1 1 d .
H5 H 0.2952 0.4208 0.2368 0.065 Uiso 1 1 calc R
C6 C 0.2712(7) 0.5051(10) 0.3257(10) 0.060(3) Uani 1 1 d .
H6 H 0.3201 0.5395 0.3707 0.072 Uiso 1 1 calc R
C7 C 0.2157(7) 0.5290(9) 0.3405(9) 0.053(3) Uani 1 1 d .
H7 H 0.2256 0.5778 0.3947 0.063 Uiso 1 1 calc R
C8 C 0.1427(5) 0.4753(7) 0.2687(7) 0.0348(19) Uani 1 1 d .
C9 C 0.0648(7) 0.5473(8) 0.3297(8) 0.046(2) Uani 1 1 d .
H9A H 0.1105 0.5371 0.4014 0.056 Uiso 1 1 calc R
H9B H 0.0207 0.5150 0.3248 0.056 Uiso 1 1 calc R
C10 C 0.0519(5) 0.6805(7) 0.3041(7) 0.0319(18) Uani 1 1 d .
C11 C 0.0448(5) 0.7329(8) 0.2201(7) 0.038(2) Uani 1 1 d .
H11 H 0.0477 0.6850 0.1746 0.046 Uiso 1 1 calc R
C12 C 0.0334(6) 0.8549(8) 0.2025(7) 0.040(2) Uani 1 1 d .
H12 H 0.0290 0.8873 0.1452 0.048 Uiso 1 1 calc R
C13 C 0.0283(5) 0.9296(8) 0.2658(7) 0.035(2) Uani 1 1 d .
C14 C 0.0373(5) 0.8793(8) 0.3552(7) 0.038(2) Uani 1 1 d .
H14 H 0.0358 0.9289 0.4011 0.046 Uiso 1 1 calc R
C15 C 0.0485(5) 0.7558(7) 0.3733(7) 0.038(2) Uani 1 1 d .
H15 H 0.0537 0.7226 0.4309 0.046 Uiso 1 1 calc R
C16 C 0.0103(6) 1.0614(7) 0.2371(6) 0.0371(19) Uani 1 1 d .
H16A H -0.0455 1.0720 0.1903 0.044 Uiso 1 1 calc R
H16B H 0.0312 1.0856 0.1996 0.044 Uiso 1 1 calc R
C17 C -0.0759(6) 1.1620(10) 0.3186(10) 0.057(3) Uani 1 1 d .
H17A H -0.0894 1.1919 0.3626 0.085 Uiso 1 1 calc R
H17B H -0.0837 1.0764 0.3108 0.085 Uiso 1 1 calc R
H17C H -0.1082 1.1997 0.2511 0.085 Uiso 1 1 calc R
C18 C 0.0036(3) 1.1886(5) 0.3653(4) 0.044(3) Uani 1 1 d GU
N3 N 0.0433(3) 1.1416(5) 0.3304(4) 0.0324(15) Uani 1 1 d G
C19 C 0.1162(3) 1.1896(5) 0.3890(4) 0.0291(17) Uani 1 1 d G
C24 C 0.1216(3) 1.2664(5) 0.4602(4) 0.037(2) Uani 1 1 d G
N4 N 0.0521(3) 1.2657(5) 0.4456(4) 0.0333(15) Uani 1 1 d G
C20 C 0.1775(5) 1.1742(9) 0.3817(7) 0.044(2) Uani 1 1 d .
H20 H 0.1728 1.1238 0.3315 0.053 Uiso 1 1 calc R
C21 C 0.2454(6) 1.2363(10) 0.4517(8) 0.051(3) Uani 1 1 d .
H21 H 0.2879 1.2276 0.4502 0.061 Uiso 1 1 calc R
C22 C 0.2495(6) 1.3127(10) 0.5253(8) 0.049(2) Uani 1 1 d .
H22 H 0.2953 1.3548 0.5719 0.059 Uiso 1 1 calc R
C23 C 0.1890(5) 1.3276(8) 0.5308(7) 0.042(2) Uani 1 1 d .
H23 H 0.1933 1.3777 0.5809 0.050 Uiso 1 1 calc R
C25 C 0.1229(6) 0.0714(10) 0.0708(9) 0.044(3) Uani 1 1 d .
C26 C 0.1885(7) -0.0137(11) 0.0929(12) 0.065(3) Uani 1 1 d .
H26A H 0.2156 -0.0468 0.1629 0.078 Uiso 1 1 calc R
H26B H 0.1660 -0.0801 0.0436 0.078 Uiso 1 1 calc R
C27 C 0.2460(5) 0.0530(9) 0.0833(7) 0.045(2) Uani 1 1 d .
C28 C 0.2338(6) 0.0512(11) -0.0121(7) 0.054(3) Uani 1 1 d .
H28 H 0.1933 0.0048 -0.0657 0.065 Uiso 1 1 calc R
C29 C 0.2785(7) 0.1145(13) -0.0309(9) 0.066(3) Uani 1 1 d .
H29 H 0.2693 0.1097 -0.0958 0.079 Uiso 1 1 calc R
C30 C 0.3381(7) 0.1867(12) 0.0479(10) 0.063(3) Uani 1 1 d .
H30 H 0.3694 0.2310 0.0366 0.076 Uiso 1 1 calc R
C31 C 0.3498(6) 0.1909(10) 0.1441(9) 0.060(3) Uani 1 1 d .
H31 H 0.3886 0.2398 0.1973 0.072 Uiso 1 1 calc R
C32 C 0.3042(6) 0.1229(9) 0.1610(8) 0.045(2) Uani 1 1 d .
C33 C 0.3233(7) 0.1323(11) 0.2678(8) 0.057(3) Uani 1 1 d .
H33A H 0.2752 0.1244 0.2606 0.069 Uiso 1 1 calc R
H33B H 0.3430 0.2128 0.2939 0.069 Uiso 1 1 calc R
C34 C 0.3826(6) 0.0409(9) 0.3526(7) 0.034(2) Uani 1 1 d .
O5 O 0.0017(6) 0.3997(10) 0.3060(9) 0.092(3) Uani 1 1 d U
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cd1 O2 133.2(4) . 2
O2 Cd1 N1 110.7(3) . .
O2 Cd1 N1 99.9(3) 2 .
O2 Cd1 N1 99.9(3) . 2
O2 Cd1 N1 110.7(3) 2 2
N1 Cd1 N1 97.3(4) . 2
O2 Cd1 O1 92.1(3) . 2
O2 Cd1 O1 53.9(3) 2 2
N1 Cd1 O1 153.7(3) . 2
N1 Cd1 O1 91.4(4) 2 2
O2 Cd1 O1 53.9(3) . .
O2 Cd1 O1 92.1(3) 2 .
N1 Cd1 O1 91.4(4) . .
N1 Cd1 O1 153.7(3) 2 .
O1 Cd1 O1 91.7(5) 2 .
O2 Cd1 C25 114.2(3) . 2
O2 Cd1 C25 26.5(3) 2 2
N1 Cd1 C25 126.4(3) . 2
N1 Cd1 C25 102.4(3) 2 2
O1 Cd1 C25 27.3(3) 2 2
O1 Cd1 C25 92.1(3) . 2
O2 Cd1 C25 26.5(3) . .
O2 Cd1 C25 114.2(3) 2 .
N1 Cd1 C25 102.4(3) . .
N1 Cd1 C25 126.4(3) 2 .
O1 Cd1 C25 92.1(3) 2 .
O1 Cd1 C25 27.3(3) . .
C25 Cd1 C25 104.7(4) 2 .
N4 Cd2 N4 100(3) 3_535 4_536
N4 Cd2 O4 112.5(17) 3_535 2_656
N4 Cd2 O4 89.2(16) 4_536 2_656
N4 Cd2 O4 89.2(17) 3_535 .
N4 Cd2 O4 112.5(16) 4_536 .
O4 Cd2 O4 146.7(3) 2_656 .
N4 Cd2 O3 96.6(18) 3_535 2_656
N4 Cd2 O3 143.6(16) 4_536 2_656
O4 Cd2 O3 54.5(2) 2_656 2_656
O4 Cd2 O3 99.9(3) . 2_656
N4 Cd2 O3 143.6(17) 3_535 .
N4 Cd2 O3 96.6(17) 4_536 .
O4 Cd2 O3 99.9(3) 2_656 .
O4 Cd2 O3 54.5(2) . .
O3 Cd2 O3 88.7(4) 2_656 .
N4 Cd2 C34 106.9(17) 3_535 2_656
N4 Cd2 C34 117.2(16) 4_536 2_656
O4 Cd2 C34 28.1(3) 2_656 2_656
O4 Cd2 C34 123.2(3) . 2_656
O3 Cd2 C34 26.4(3) 2_656 2_656
O3 Cd2 C34 93.6(3) . 2_656
N4 Cd2 C34 117.2(17) 3_535 .
N4 Cd2 C34 106.9(17) 4_536 .
O4 Cd2 C34 123.2(3) 2_656 .
O4 Cd2 C34 28.1(3) . .
O3 Cd2 C34 93.6(3) 2_656 .
O3 Cd2 C34 26.4(3) . .
C34 Cd2 C34 108.8(4) 2_656 .
C25 O1 Cd1 83.4(7) . .
C25 O2 Cd1 99.4(6) . .
C34 O3 Cd2 92.5(7) . .
C34 O4 Cd2 91.3(5) . .
C2 N1 C3 104.2(7) . .
C2 N1 Cd1 133.5(7) . .
C3 N1 Cd1 122.3(6) . .
C2 N2 C8 105.1(7) . .
C2 N2 C9 130.4(8) . .
C8 N2 C9 124.5(8) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 115.9(8) . .
N1 C2 C1 122.5(8) . .
N2 C2 C1 121.5(7) . .
C4 C3 C8 120.8(9) . .
C4 C3 N1 130.8(9) . .
C8 C3 N1 108.4(8) . .
C3 C4 C5 117.1(10) . .
C3 C4 H4 121.5 . .
C5 C4 H4 121.5 . .
C6 C5 C4 122.2(10) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 121.8(10) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 116.0(9) . .
C6 C7 H7 122.0 . .
C8 C7 H7 122.0 . .
N2 C8 C3 106.2(7) . .
N2 C8 C7 131.7(8) . .
C3 C8 C7 121.9(9) . .
N2 C9 C10 113.2(7) . .
N2 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C15 118.3(7) . .
C11 C10 C9 124.7(7) . .
C15 C10 C9 117.0(7) . .
C10 C11 C12 121.2(8) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 122.3(8) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 118.4(8) . .
C12 C13 C16 119.1(7) . .
C14 C13 C16 122.5(8) . .
C15 C14 C13 119.7(8) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C10 120.2(8) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C13 C16 N3 113.0(7) . .
C13 C16 H16A 109.0 . .
N3 C16 H16A 109.0 . .
C13 C16 H16B 109.0 . .
N3 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 N3 108.0 . .
N4 C18 C17 128.7(6) . .
N3 C18 C17 123.3(6) . .
C19 N3 C18 108.0 . .
C19 N3 C16 125.6(5) . .
C18 N3 C16 126.1(5) . .
C24 C19 N3 108.0 . .
C24 C19 C20 121.6(6) . .
N3 C19 C20 130.3(6) . .
C19 C24 N4 108.0 . .
C19 C24 C23 121.2(6) . .
N4 C24 C23 130.8(6) . .
C18 N4 C24 108.0 . .
C18 N4 Cd2 119.0(3) . 3_465
C24 N4 Cd2 130.8(3) . 3_465
C21 C20 C19 117.7(9) . .
C21 C20 H20 121.2 . .
C19 C20 H20 121.2 . .
C20 C21 C22 119.2(9) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 122.5(9) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C22 C23 C24 117.8(9) . .
C22 C23 H23 121.1 . .
C24 C23 H23 121.1 . .
O2 C25 O1 123.3(10) . .
O2 C25 C26 117.8(9) . .
O1 C25 C26 118.7(11) . .
O2 C25 Cd1 54.1(5) . .
O1 C25 Cd1 69.2(6) . .
C26 C25 Cd1 170.9(8) . .
C27 C26 C25 111.0(9) . .
C27 C26 H26A 109.4 . .
C25 C26 H26A 109.4 . .
C27 C26 H26B 109.4 . .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 C32 118.6(10) . .
C28 C27 C26 118.0(10) . .
C32 C27 C26 123.2(10) . .
C27 C28 C29 122.7(11) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C30 C29 C28 119.4(11) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 118.3(11) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
C32 C31 C30 120.6(10) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C27 C32 C31 120.5(10) . .
C27 C32 C33 123.7(10) . .
C31 C32 C33 115.8(10) . .
C32 C33 C34 117.9(8) . .
C32 C33 H33A 107.8 . .
C34 C33 H33A 107.8 . .
C32 C33 H33B 107.8 . .
C34 C33 H33B 107.8 . .
H33A C33 H33B 107.2 . .
O3 C34 O4 121.6(9) . .
O3 C34 C33 120.4(9) . .
O4 C34 C33 117.9(8) . .
O3 C34 Cd2 61.1(6) . .
O4 C34 Cd2 60.5(5) . .
C33 C34 Cd2 172.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.242(6) .
Cd1 O2 2.242(6) 2
Cd1 N1 2.273(7) .
Cd1 N1 2.273(7) 2
Cd1 O1 2.571(10) 2
Cd1 O1 2.571(10) .
Cd1 C25 2.732(11) 2
Cd1 C25 2.732(11) .
Cd2 N4 2.314(7) 3_535
Cd2 N4 2.314(7) 4_536
Cd2 O4 2.347(6) 2_656
Cd2 O4 2.347(6) .
Cd2 O3 2.362(8) 2_656
Cd2 O3 2.362(8) .
Cd2 C34 2.695(10) 2_656
Cd2 C34 2.695(10) .
O1 C25 1.263(12) .
O2 C25 1.237(13) .
O3 C34 1.198(11) .
O4 C34 1.271(12) .
N1 C2 1.244(11) .
N1 C3 1.437(12) .
N2 C2 1.375(11) .
N2 C8 1.373(11) .
N2 C9 1.459(11) .
C1 C2 1.553(13) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C4 1.381(13) .
C3 C8 1.381(12) .
C4 C5 1.374(14) .
C4 H4 0.9300 .
C5 C6 1.378(16) .
C5 H5 0.9300 .
C6 C7 1.368(15) .
C6 H6 0.9300 .
C7 C8 1.406(14) .
C7 H7 0.9300 .
C9 C10 1.516(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.378(12) .
C10 C15 1.418(12) .
C11 C12 1.376(12) .
C11 H11 0.9300 .
C12 C13 1.356(13) .
C12 H12 0.9300 .
C13 C14 1.429(12) .
C13 C16 1.514(11) .
C14 C15 1.393(12) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N3 1.498(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.427(12) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N4 1.364(4) .
C18 N3 1.365(10) .
N3 C19 1.364(9) .
C19 C24 1.364(4) .
C19 C20 1.397(10) .
C24 N4 1.364(10) .
C24 C23 1.370(10) .
N4 Cd2 2.314(5) 3_465
C20 C21 1.378(15) .
C20 H20 0.9300 .
C21 C22 1.404(15) .
C21 H21 0.9300 .
C22 C23 1.360(14) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.551(15) .
C26 C27 1.519(15) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.376(14) .
C27 C32 1.360(14) .
C28 C29 1.356(17) .
C28 H28 0.9300 .
C29 C30 1.393(18) .
C29 H29 0.9300 .
C30 C31 1.395(17) .
C30 H30 0.9300 .
C31 C32 1.382(16) .
C31 H31 0.9300 .
C32 C33 1.493(14) .
C33 C34 1.557(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
