#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208568.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_7208568
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lü, Chun-Ning'
'Shi, Jing'
'Lang, Jian-Ping'
_publ_section_title
;
 Substituted groups-directed assembly of Cd(ii) coordination polymers
 based on 5-R-1,3-benzenedicarboxylate and
 4,4'-bis(1-imidazolyl)bibenzene: syntheses, structures and
 photoluminescent properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6064
_journal_paper_doi               10.1039/c2ce25677k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H28 Cd2 N6 O16'
_chemical_formula_sum            'C34 H28 Cd2 N6 O16'
_chemical_formula_weight         1001.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.41(3)
_cell_angle_beta                 96.96(3)
_cell_angle_gamma                104.19(3)
_cell_formula_units_Z            2
_cell_length_a                   9.967(2)
_cell_length_b                   12.179(2)
_cell_length_c                   15.859(3)
_cell_measurement_reflns_used    5669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0910
_cell_volume                     1832.5(7)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17804
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        ?0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.7064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+1.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                5269
_reflns_number_total             6640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25677k.txt
_cod_data_source_block           {[Cd2(OH2)(5-NO2-1,3-BDC)2(bimb)]*2(H2O)}n
_cod_original_cell_volume        1832.5(6)
_cod_database_code               7208568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.5656(5) 0.7924(4) 0.1676(3) 0.0372(12) Uani 1 1 d .
H1A H 0.6400 0.7608 0.1599 0.045 Uiso 1 1 calc R
C2 C 0.5007(5) 0.8408(5) 0.1084(3) 0.0393(12) Uani 1 1 d .
H2A H 0.5210 0.8483 0.0533 0.047 Uiso 1 1 calc R
C3 C 0.4059(4) 0.8482(4) 0.2256(3) 0.0293(10) Uani 1 1 d .
H3A H 0.3480 0.8628 0.2649 0.035 Uiso 1 1 calc R
C4 C 0.2904(5) 0.9215(4) 0.1050(3) 0.0327(11) Uani 1 1 d .
C5 C 0.2648(7) 0.9102(7) 0.0170(3) 0.070(2) Uani 1 1 d .
H5A H 0.3227 0.8805 -0.0156 0.084 Uiso 1 1 calc R
C6 C 0.1519(7) 0.9435(7) -0.0235(4) 0.074(2) Uani 1 1 d .
H6A H 0.1368 0.9367 -0.0831 0.089 Uiso 1 1 calc R
C7 C 0.0629(5) 0.9858(4) 0.0221(3) 0.0376(11) Uani 1 1 d .
C8 C 0.0927(6) 0.9988(5) 0.1099(3) 0.0506(15) Uani 1 1 d .
H8A H 0.0351 1.0286 0.1427 0.061 Uiso 1 1 calc R
C9 C 0.2065(6) 0.9687(5) 0.1515(3) 0.0520(15) Uani 1 1 d .
H9A H 0.2255 0.9808 0.2112 0.062 Uiso 1 1 calc R
C10 C 1.4397(5) 0.5171(4) 0.0159(3) 0.0345(11) Uani 1 1 d .
C11 C 1.3603(6) 0.5735(5) -0.0326(3) 0.0472(13) Uani 1 1 d .
H11A H 1.3813 0.5880 -0.0865 0.057 Uiso 1 1 calc R
C12 C 1.2511(5) 0.6086(5) -0.0026(3) 0.0481(14) Uani 1 1 d .
H12A H 1.2002 0.6467 -0.0362 0.058 Uiso 1 1 calc R
C13 C 1.2166(5) 0.5877(4) 0.0767(3) 0.0316(10) Uani 1 1 d .
C14 C 1.2902(6) 0.5292(5) 0.1247(3) 0.0495(14) Uani 1 1 d .
H14A H 1.2669 0.5130 0.1778 0.059 Uiso 1 1 calc R
C15 C 1.4007(6) 0.4939(5) 0.0938(3) 0.0509(15) Uani 1 1 d .
H15A H 1.4494 0.4536 0.1268 0.061 Uiso 1 1 calc R
C16 C 1.0013(5) 0.6625(5) 0.0634(3) 0.0460(13) Uani 1 1 d .
H16C H 0.9808 0.6560 0.0040 0.055 Uiso 1 1 calc R
C17 C 0.9319(5) 0.7050(5) 0.1213(3) 0.0451(13) Uani 1 1 d .
H17A H 0.8541 0.7328 0.1081 0.054 Uiso 1 1 calc R
C18 C 1.0989(5) 0.6565(4) 0.1929(3) 0.0321(10) Uani 1 1 d .
H18A H 1.1597 0.6443 0.2381 0.039 Uiso 1 1 calc R
C19 C 0.7109(5) 0.5666(4) 0.3626(3) 0.0352(11) Uani 1 1 d .
C20 C 0.9324(4) 0.3152(4) 0.5330(3) 0.0320(10) Uani 1 1 d .
C21 C 0.7923(4) 0.4793(4) 0.3678(3) 0.0292(10) Uani 1 1 d .
C22 C 0.8158(4) 0.4334(4) 0.4433(3) 0.0300(10) Uani 1 1 d .
H22A H 0.7753 0.4543 0.4904 0.036 Uiso 1 1 calc R
C23 C 0.8991(4) 0.3568(4) 0.4496(3) 0.0303(10) Uani 1 1 d .
C24 C 0.9546(5) 0.3218(4) 0.3785(3) 0.0339(11) Uani 1 1 d .
H24A H 1.0079 0.2691 0.3808 0.041 Uiso 1 1 calc R
C25 C 0.9290(5) 0.3671(4) 0.3042(3) 0.0338(11) Uani 1 1 d .
C26 C 0.8498(4) 0.4458(4) 0.2965(3) 0.0323(10) Uani 1 1 d .
H26A H 0.8356 0.4752 0.2455 0.039 Uiso 1 1 calc R
C27 C 0.8057(4) 0.9440(4) 0.3212(3) 0.0326(11) Uani 1 1 d .
C28 C 0.5466(4) 1.1569(4) 0.5038(3) 0.0303(10) Uani 1 1 d .
C29 C 0.7226(4) 1.0319(4) 0.3316(3) 0.0271(10) Uani 1 1 d .
C30 C 0.6772(4) 1.0556(4) 0.4096(3) 0.0284(10) Uani 1 1 d .
H30A H 0.7029 1.0205 0.4559 0.034 Uiso 1 1 calc R
C31 C 0.5936(4) 1.1314(4) 0.4191(3) 0.0259(9) Uani 1 1 d .
C32 C 0.5548(5) 1.1827(4) 0.3503(3) 0.0320(10) Uani 1 1 d .
H32A H 0.4976 1.2323 0.3551 0.038 Uiso 1 1 calc R
C33 C 0.6028(5) 1.1586(4) 0.2739(3) 0.0315(10) Uani 1 1 d .
C34 C 0.6881(5) 1.0861(4) 0.2634(3) 0.0327(10) Uani 1 1 d .
H34A H 0.7214 1.0740 0.2118 0.039 Uiso 1 1 calc R
N1 N 0.5064(4) 0.7967(3) 0.2408(2) 0.0304(8) Uani 1 1 d .
N2 N 0.3979(4) 0.8770(3) 0.1457(2) 0.0306(8) Uani 1 1 d .
N3 N 0.9933(4) 0.7011(3) 0.2028(2) 0.0355(9) Uani 1 1 d .
N4 N 1.1085(4) 0.6303(3) 0.1089(2) 0.0332(9) Uani 1 1 d .
N5 N 0.9881(5) 0.3291(4) 0.2287(3) 0.0502(11) Uani 1 1 d .
N6 N 0.5615(5) 1.2147(4) 0.2012(3) 0.0520(12) Uani 1 1 d .
O1 O 0.6398(4) 0.5826(3) 0.4206(2) 0.0506(9) Uani 1 1 d .
O2 O 0.7212(3) 0.6263(3) 0.3025(2) 0.0382(8) Uani 1 1 d .
O3 O 1.0197(3) 0.2544(3) 0.5359(2) 0.0443(9) Uani 1 1 d .
O4 O 0.8789(4) 0.3412(3) 0.5973(2) 0.0422(8) Uani 1 1 d .
O5 O 1.0538(7) 0.2593(5) 0.2340(3) 0.115(2) Uani 1 1 d .
O6 O 0.9730(5) 0.3725(4) 0.1644(3) 0.0761(14) Uani 1 1 d .
O7 O 0.7942(3) 0.8717(3) 0.3745(2) 0.0342(7) Uani 1 1 d .
O8 O 0.8784(4) 0.9421(3) 0.2640(2) 0.0455(9) Uani 1 1 d U
O9 O 0.4481(3) 1.2071(3) 0.5031(2) 0.0401(8) Uani 1 1 d .
O10 O 0.6035(3) 1.1327(3) 0.5703(2) 0.0381(8) Uani 1 1 d .
O11 O 0.4980(6) 1.2849(5) 0.2118(3) 0.0920(18) Uani 1 1 d .
O12 O 0.5933(8) 1.1875(6) 0.1327(3) 0.125(3) Uani 1 1 d .
O13 O 0.3426(3) 0.5993(3) 0.3447(2) 0.0408(8) Uani 1 1 d .
H13A H 0.3201 0.6262 0.3855 0.061 Uiso 1 1 d R
H13B H 0.3621 0.5351 0.3545 0.061 Uiso 1 1 d R
O14 O 1.1642(3) 0.9210(3) 0.3557(2) 0.0411(8) Uani 1 1 d .
H14C H 1.2319 0.9103 0.4004 0.062 Uiso 1 1 d R
H14B H 1.1066 0.9015 0.3787 0.062 Uiso 1 1 d R
O15 O 0.8276(4) 0.8578(3) 0.5797(2) 0.0563(10) Uani 1 1 d .
H15C H 0.8839 0.8666 0.5458 0.084 Uiso 1 1 d R
H15B H 0.7533 0.8680 0.5583 0.084 Uiso 1 1 d R
O16 O 0.3379(5) 0.3899(4) 0.3912(3) 0.0820(14) Uani 1 1 d .
H16A H 0.2676 0.3582 0.3527 0.123 Uiso 1 1 d R
H16B H 0.3725 0.3892 0.4407 0.123 Uiso 1 1 d R
Cd1 Cd 0.95377(3) 0.77996(3) 0.32727(2) 0.03105(12) Uani 1 1 d U
Cd2 Cd 0.56300(3) 0.73022(3) 0.36186(2) 0.03118(12) Uani 1 1 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
C2 C1 N1 110.0(4) . .
C2 C1 H1A 125.0 . .
N1 C1 H1A 125.0 . .
C1 C2 N2 106.4(4) . .
C1 C2 H2A 126.8 . .
N2 C2 H2A 126.8 . .
N1 C3 N2 111.3(4) . .
N1 C3 H3A 124.4 . .
N2 C3 H3A 124.4 . .
C9 C4 C5 118.9(4) . .
C9 C4 N2 121.5(4) . .
C5 C4 N2 119.5(4) . .
C4 C5 C6 120.0(5) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 121.8(5) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C6 C7 C8 117.0(4) . .
C6 C7 C7 121.3(5) . 2_575
C8 C7 C7 121.7(5) . 2_575
C7 C8 C9 122.0(5) . .
C7 C8 H8A 119.0 . .
C9 C8 H8A 119.0 . .
C4 C9 C8 120.2(5) . .
C4 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C15 C10 C11 116.8(4) . .
C15 C10 C10 122.1(5) . 2_865
C11 C10 C10 121.1(5) . 2_865
C12 C11 C10 121.5(4) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C14 C13 C12 119.0(4) . .
C14 C13 N4 120.9(4) . .
C12 C13 N4 120.0(4) . .
C13 C14 C15 119.8(4) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C10 C15 C14 122.1(5) . .
C10 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C17 C16 N4 107.0(4) . .
C17 C16 H16C 126.5 . .
N4 C16 H16C 126.5 . .
C16 C17 N3 109.6(4) . .
C16 C17 H17A 125.2 . .
N3 C17 H17A 125.2 . .
N3 C18 N4 111.8(4) . .
N3 C18 H18A 124.1 . .
N4 C18 H18A 124.1 . .
O1 C19 O2 121.8(4) . .
O1 C19 C21 119.0(4) . .
O2 C19 C21 119.1(4) . .
O1 C19 Cd2 58.6(2) . .
O2 C19 Cd2 63.2(2) . .
C21 C19 Cd2 177.1(4) . .
O4 C20 O3 121.8(4) . .
O4 C20 C23 121.4(4) . .
O3 C20 C23 116.8(4) . .
C26 C21 C22 119.5(4) . .
C26 C21 C19 119.0(4) . .
C22 C21 C19 121.4(4) . .
C21 C22 C23 121.2(4) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
C24 C23 C22 119.4(4) . .
C24 C23 C20 119.9(4) . .
C22 C23 C20 120.6(4) . .
C25 C24 C23 118.5(4) . .
C25 C24 H24A 120.8 . .
C23 C24 H24A 120.8 . .
C24 C25 C26 123.5(4) . .
C24 C25 N5 118.0(4) . .
C26 C25 N5 118.4(4) . .
C25 C26 C21 117.8(4) . .
C25 C26 H26A 121.1 . .
C21 C26 H26A 121.1 . .
O8 C27 O7 122.5(4) . .
O8 C27 C29 121.4(4) . .
O7 C27 C29 116.1(4) . .
O10 C28 O9 122.5(4) . .
O10 C28 C31 121.1(4) . .
O9 C28 C31 116.3(4) . .
C34 C29 C30 119.9(4) . .
C34 C29 C27 120.3(4) . .
C30 C29 C27 119.8(4) . .
C29 C30 C31 120.7(4) . .
C29 C30 H30A 119.6 . .
C31 C30 H30A 119.6 . .
C32 C31 C30 119.5(4) . .
C32 C31 C28 120.4(4) . .
C30 C31 C28 120.1(4) . .
C31 C32 C33 118.5(4) . .
C31 C32 H32A 120.8 . .
C33 C32 H32A 120.8 . .
C34 C33 C32 123.1(4) . .
C34 C33 N6 119.1(4) . .
C32 C33 N6 117.8(4) . .
C33 C34 C29 118.2(4) . .
C33 C34 H34A 120.9 . .
C29 C34 H34A 120.9 . .
C3 N1 C1 105.9(4) . .
C3 N1 Cd2 126.0(3) . .
C1 N1 Cd2 128.1(3) . .
C3 N2 C2 106.4(4) . .
C3 N2 C4 125.6(4) . .
C2 N2 C4 127.4(4) . .
C18 N3 C17 105.7(4) . .
C18 N3 Cd1 124.9(3) . .
C17 N3 Cd1 128.6(3) . .
C18 N4 C16 105.9(4) . .
C18 N4 C13 125.7(4) . .
C16 N4 C13 128.2(4) . .
O5 N5 O6 122.0(5) . .
O5 N5 C25 119.1(5) . .
O6 N5 C25 118.9(4) . .
O11 N6 O12 122.3(5) . .
O11 N6 C33 119.4(4) . .
O12 N6 C33 118.3(4) . .
C19 O1 Cd2 94.4(3) . .
C19 O2 Cd2 89.6(3) . .
C19 O2 Cd1 111.8(3) . .
Cd2 O2 Cd1 102.46(12) . .
C20 O3 Cd1 104.7(3) . 2_766
C27 O7 Cd1 96.6(3) . .
C27 O7 Cd2 116.9(3) . .
Cd1 O7 Cd2 109.26(12) . .
C27 O8 Cd1 86.9(3) . .
C28 O9 Cd2 107.8(3) . 2_676
Cd2 O13 H13A 95.5 . .
Cd2 O13 H13B 103.6 . .
H13A O13 H13B 108.8 . .
Cd1 O14 H14C 115.1 . .
Cd1 O14 H14B 44.1 . .
H14C O14 H14B 92.8 . .
H15C O15 H15B 110.0 . .
H16A O16 H16B 143.6 . .
N3 Cd1 O3 135.65(13) . 2_766
N3 Cd1 O7 137.16(13) . .
O3 Cd1 O7 82.69(12) 2_766 .
N3 Cd1 O14 95.33(13) . .
O3 Cd1 O14 90.47(13) 2_766 .
O7 Cd1 O14 103.93(12) . .
N3 Cd1 O8 93.88(13) . .
O3 Cd1 O8 130.35(12) 2_766 .
O7 Cd1 O8 53.82(11) . .
O14 Cd1 O8 79.70(12) . .
N3 Cd1 O2 86.94(13) . .
O3 Cd1 O2 87.40(12) 2_766 .
O7 Cd1 O2 74.74(11) . .
O14 Cd1 O2 177.62(11) . .
O8 Cd1 O2 100.88(11) . .
N3 Cd1 H14B 110.8 . .
O3 Cd1 H14B 78.1 2_766 .
O7 Cd1 H14B 92.7 . .
O14 Cd1 H14B 15.6 . .
O8 Cd1 H14B 81.0 . .
O2 Cd1 H14B 162.0 . .
O9 Cd2 N1 130.55(12) 2_676 .
O9 Cd2 O13 92.38(13) 2_676 .
N1 Cd2 O13 91.79(13) . .
O9 Cd2 O1 84.41(13) 2_676 .
N1 Cd2 O1 144.96(13) . .
O13 Cd2 O1 83.26(12) . .
O9 Cd2 O2 130.28(11) 2_676 .
N1 Cd2 O2 95.02(12) . .
O13 Cd2 O2 106.76(11) . .
O1 Cd2 O2 54.21(11) . .
O9 Cd2 O7 89.17(12) 2_676 .
N1 Cd2 O7 85.94(12) . .
O13 Cd2 O7 177.73(10) . .
O1 Cd2 O7 98.55(12) . .
O2 Cd2 O7 73.39(11) . .
O9 Cd2 C19 108.10(14) 2_676 .
N1 Cd2 C19 120.54(14) . .
O13 Cd2 C19 95.05(12) . .
O1 Cd2 C19 26.99(13) . .
O2 Cd2 C19 27.22(13) . .
O7 Cd2 C19 86.04(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.346(6) .
C1 N1 1.365(6) .
C1 H1A 0.9300 .
C2 N2 1.380(6) .
C2 H2A 0.9300 .
C3 N1 1.318(5) .
C3 N2 1.351(5) .
C3 H3A 0.9300 .
C4 C9 1.365(7) .
C4 C5 1.373(7) .
C4 N2 1.433(5) .
C5 C6 1.396(7) .
C5 H5A 0.9300 .
C6 C7 1.369(7) .
C6 H6A 0.9300 .
C7 C8 1.371(7) .
C7 C7 1.495(9) 2_575
C8 C9 1.389(7) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C15 1.377(7) .
C10 C11 1.388(7) .
C10 C10 1.489(8) 2_865
C11 C12 1.379(7) .
C11 H11A 0.9300 .
C12 C13 1.377(7) .
C12 H12A 0.9300 .
C13 C14 1.366(7) .
C13 N4 1.428(5) .
C14 C15 1.398(7) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.347(7) .
C16 N4 1.377(6) .
C16 H16C 0.9300 .
C17 N3 1.372(6) .
C17 H17A 0.9300 .
C18 N3 1.315(5) .
C18 N4 1.355(6) .
C18 H18A 0.9300 .
C19 O1 1.254(6) .
C19 O2 1.260(6) .
C19 C21 1.491(6) .
C19 Cd2 2.754(5) .
C20 O4 1.251(6) .
C20 O3 1.273(5) .
C20 C23 1.497(6) .
C21 C26 1.394(6) .
C21 C22 1.395(6) .
C22 C23 1.397(6) .
C22 H22A 0.9300 .
C23 C24 1.386(6) .
C24 C25 1.378(6) .
C24 H24A 0.9300 .
C25 C26 1.389(6) .
C25 N5 1.474(6) .
C26 H26A 0.9300 .
C27 O8 1.230(6) .
C27 O7 1.283(6) .
C27 C29 1.513(6) .
C28 O10 1.237(5) .
C28 O9 1.277(5) .
C28 C31 1.499(6) .
C29 C34 1.380(6) .
C29 C30 1.392(6) .
C30 C31 1.395(6) .
C30 H30A 0.9300 .
C31 C32 1.378(6) .
C32 C33 1.383(6) .
C32 H32A 0.9300 .
C33 C34 1.378(6) .
C33 N6 1.471(6) .
C34 H34A 0.9300 .
N1 Cd2 2.230(4) .
N3 Cd1 2.220(4) .
N5 O5 1.198(6) .
N5 O6 1.210(6) .
N6 O11 1.191(6) .
N6 O12 1.202(6) .
O1 Cd2 2.358(3) .
O2 Cd2 2.459(3) .
O2 Cd1 2.553(3) .
O3 Cd1 2.253(3) 2_766
O7 Cd1 2.305(3) .
O7 Cd2 2.486(3) .
O8 Cd1 2.541(3) .
O9 Cd2 2.216(3) 2_676
O13 Cd2 2.342(3) .
O13 H13A 0.7746 .
O13 H13B 0.8755 .
O14 Cd1 2.320(3) .
O14 H14C 0.9604 .
O14 H14B 0.7229 .
O15 H15C 0.8200 .
O15 H15B 0.8201 .
O16 H16A 0.8509 .
O16 H16B 0.8201 .
Cd1 O3 2.253(3) 2_766
Cd1 H14B 1.8707 .
Cd2 O9 2.216(3) 2_676
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
O13 H13B O16 0.88 1.89 2.724(5) 158.0 .
O13 H13A O4 0.77 2.16 2.715(5) 129.2 2_666
O14 H14C O10 0.96 1.86 2.724(4) 147.8 2_776
O15 H15B O9 0.82 2.06 2.780(5) 146.4 2_676
O16 H16A O5 0.85 2.61 3.458(9) 179.3 1_455
O16 H16B O1 0.82 2.21 2.941(6) 148.4 2_666
O14 H14B O3 0.72 2.62 3.248(5) 147.3 2_766
O15 H15C O3 0.82 2.31 2.946(5) 134.7 2_766
