#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:39:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053628.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_7053628
loop_
_publ_author_name
'Aijaz, Arshad'
'Lama, Prem'
'Sañudo, E. Carolina'
'Mishra, Rupali'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination polymers of various architectures built with mixed
 imidazole/benzimidazole and carboxylate donor ligands and different metal
 ions: syntheses, structural features and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2502
_journal_paper_doi               10.1039/c0nj00302f
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C40 H30 Cd2 N8 O9'
_chemical_formula_sum            'C40 H30 Cd2 N8 O9'
_chemical_formula_weight         991.54
_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                90.000
_cell_angle_beta                 114.102(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.370(5)
_cell_length_b                   10.292(3)
_cell_length_c                   20.590(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.17
_cell_volume                     3746.9(16)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19427
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0364
_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)+(0.0515P)²+0.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6166
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00302f.txt
_cod_data_source_block           8
_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      P21/c
_cod_database_code               7053628
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
Cd1 Cd 1.011683(13) 0.08488(2) 0.807847(11) 0.01522(9) Uani 1 1 d .
Cd2 Cd 0.550530(13) 0.53568(2) 0.830330(12) 0.01764(9) Uani 1 1 d .
O1 O 1.44501(13) 0.4037(2) 0.81902(12) 0.0215(5) Uani 1 1 d .
O2 O 1.42896(13) 0.5744(2) 0.74919(12) 0.0214(5) Uani 1 1 d .
O3 O 1.05384(13) 0.8606(2) 0.83785(12) 0.0239(5) Uani 1 1 d .
O4 O 1.00851(13) 0.9744(2) 0.90297(12) 0.0197(5) Uani 1 1 d .
O5 O 0.89702(12) 0.0233(2) 0.71454(11) 0.0174(5) Uani 1 1 d .
O6 O 0.89725(12) 0.1978(2) 0.77746(11) 0.0175(5) Uani 1 1 d .
O7 O 0.59856(14) -0.2591(2) 0.85461(12) 0.0277(6) Uani 1 1 d .
O8 O 0.58062(13) -0.3512(2) 0.94326(12) 0.0236(5) Uani 1 1 d .
N1 N 1.08952(15) 0.1059(3) 0.75161(13) 0.0160(6) Uani 1 1 d .
N2 N 1.17566(14) 0.2071(2) 0.72625(13) 0.0152(5) Uani 1 1 d .
N3 N 1.07756(15) 0.2351(3) 0.89324(14) 0.0178(6) Uani 1 1 d .
N4 N 1.09726(15) 0.4134(2) 0.95782(14) 0.0162(6) Uani 1 1 d .
N5 N 0.58783(15) 0.4817(3) 0.74179(14) 0.0212(6) Uani 1 1 d .
N6 N 0.62702(15) 0.3596(3) 0.67523(14) 0.0195(6) Uani 1 1 d .
N7 N 0.63286(15) 0.3821(3) 0.89887(14) 0.0190(6) Uani 1 1 d .
N8 N 0.68191(14) 0.2006(3) 0.95523(13) 0.0170(6) Uani 1 1 d .
C1 C 1.13531(18) 0.0147(3) 0.73982(16) 0.0164(7) Uani 1 1 d .
H1 H 1.1304 -0.0748 0.7422 0.020 Uiso 1 1 calc R
C2 C 1.18869(19) 0.0764(3) 0.72419(17) 0.0181(7) Uani 1 1 d .
H2 H 1.2266 0.0376 0.7141 0.022 Uiso 1 1 calc R
C3 C 1.11560(18) 0.2202(3) 0.74279(16) 0.0184(7) Uani 1 1 d .
H3 H 1.0951 0.2995 0.7474 0.022 Uiso 1 1 calc R
C4 C 1.21219(18) 0.3147(3) 0.70812(16) 0.0162(7) Uani 1 1 d .
C5 C 1.28908(18) 0.3368(3) 0.74640(16) 0.0171(7) Uani 1 1 d .
H5 H 1.3182 0.2807 0.7827 0.021 Uiso 1 1 calc R
C6 C 1.32150(18) 0.4450(3) 0.72912(17) 0.0165(7) Uani 1 1 d .
C7 C 1.27609(19) 0.5277(3) 0.67469(17) 0.0191(7) Uani 1 1 d .
H7 H 1.2975 0.6004 0.6634 0.023 Uiso 1 1 calc R
C8 C 1.20031(19) 0.5032(3) 0.63764(17) 0.0212(7) Uani 1 1 d .
H8 H 1.1708 0.5595 0.6016 0.025 Uiso 1 1 calc R
C9 C 1.16770(19) 0.3954(3) 0.65360(17) 0.0193(7) Uani 1 1 d .
H9 H 1.1166 0.3775 0.6280 0.023 Uiso 1 1 calc R
C10 C 1.40357(18) 0.4756(3) 0.76851(17) 0.0179(7) Uani 1 1 d .
C11 C 1.12335(19) 0.2051(3) 0.96336(17) 0.0201(7) Uani 1 1 d .
H11 H 1.1429 0.1233 0.9802 0.024 Uiso 1 1 calc R
C12 C 1.13517(18) 0.3144(3) 1.00349(17) 0.0199(7) Uani 1 1 d .
H12 H 1.1634 0.3210 1.0523 0.024 Uiso 1 1 calc R
C13 C 1.06350(17) 0.3597(3) 0.89237(16) 0.0158(7) Uani 1 1 d .
H13 H 1.0338 0.4057 0.8516 0.019 Uiso 1 1 calc R
C14 C 1.08608(17) 0.5426(3) 0.97610(16) 0.0146(6) Uani 1 1 d .
C15 C 1.07028(16) 0.6406(3) 0.92647(15) 0.0140(6) Uani 1 1 d .
H15 H 1.0709 0.6243 0.8823 0.017 Uiso 1 1 calc R
C16 C 1.05337(17) 0.7643(3) 0.94318(16) 0.0162(7) Uani 1 1 d .
C17 C 1.05434(17) 0.7883(3) 1.01056(16) 0.0165(7) Uani 1 1 d .
H17 H 1.0413 0.8701 1.0212 0.020 Uiso 1 1 calc R
C18 C 1.07451(17) 0.6911(3) 1.06115(16) 0.0178(7) Uani 1 1 d .
H18 H 1.0780 0.7091 1.1067 0.021 Uiso 1 1 calc R
C19 C 1.08955(18) 0.5671(3) 1.04446(17) 0.0180(7) Uani 1 1 d .
H19 H 1.1018 0.5009 1.0780 0.022 Uiso 1 1 calc R
C20 C 1.03774(17) 0.8726(3) 0.89072(16) 0.0173(7) Uani 1 1 d .
C21 C 0.5981(2) 0.4734(4) 0.63775(19) 0.0289(8) Uani 1 1 d .
H21 H 0.5953 0.4949 0.5929 0.035 Uiso 1 1 calc R
C22 C 0.5750(2) 0.5465(3) 0.67942(19) 0.0258(8) Uani 1 1 d .
H22 H 0.5535 0.6286 0.6677 0.031 Uiso 1 1 calc R
C23 C 0.61911(19) 0.3705(3) 0.73736(17) 0.0207(7) Uani 1 1 d .
H23 H 0.6340 0.3071 0.7726 0.025 Uiso 1 1 calc R
C24 C 0.66555(18) 0.2567(3) 0.65690(16) 0.0190(7) Uani 1 1 d .
C25 C 0.74107(18) 0.2346(3) 0.70040(16) 0.0171(7) Uani 1 1 d .
H25 H 0.7651 0.2847 0.7411 0.021 Uiso 1 1 calc R
C26 C 0.78092(18) 0.1377(3) 0.68331(16) 0.0176(7) Uani 1 1 d .
C27 C 0.74281(19) 0.0629(3) 0.62227(17) 0.0195(7) Uani 1 1 d .
H27 H 0.7687 -0.0021 0.6101 0.023 Uiso 1 1 calc R
C28 C 0.6672(2) 0.0842(3) 0.57972(18) 0.0252(8) Uani 1 1 d .
H28 H 0.6426 0.0329 0.5397 0.030 Uiso 1 1 calc R
C29 C 0.6277(2) 0.1821(3) 0.59650(17) 0.0232(7) Uani 1 1 d .
H29 H 0.5770 0.1973 0.5678 0.028 Uiso 1 1 calc R
C30 C 0.86319(18) 0.1190(3) 0.72806(16) 0.0155(7) Uani 1 1 d .
C31 C 0.71025(19) 0.3906(3) 0.92608(18) 0.0228(7) Uani 1 1 d .
H31 H 0.7372 0.4618 0.9210 0.027 Uiso 1 1 calc R
C32 C 0.74167(18) 0.2796(3) 0.96143(17) 0.0205(7) Uani 1 1 d .
H32 H 0.7929 0.2608 0.9850 0.025 Uiso 1 1 calc R
C33 C 0.61779(18) 0.2658(3) 0.91715(17) 0.0203(7) Uani 1 1 d .
H33 H 0.5693 0.2333 0.9053 0.024 Uiso 1 1 calc R
C34 C 0.68674(18) 0.0718(3) 0.98333(17) 0.0178(7) Uani 1 1 d .
C35 C 0.64385(18) -0.0267(3) 0.93877(17) 0.0181(7) Uani 1 1 d .
H35 H 0.6130 -0.0093 0.8914 0.022 Uiso 1 1 calc R
C36 C 0.64775(18) -0.1509(3) 0.96590(16) 0.0179(7) Uani 1 1 d .
C37 C 0.69492(18) -0.1759(3) 1.03673(17) 0.0197(7) Uani 1 1 d .
H37 H 0.6966 -0.2588 1.0552 0.024 Uiso 1 1 calc R
C38 C 0.7395(2) -0.0779(3) 1.07991(18) 0.0231(8) Uani 1 1 d .
H38 H 0.7720 -0.0959 1.1268 0.028 Uiso 1 1 calc R
C39 C 0.73564(19) 0.0468(3) 1.05330(17) 0.0193(7) Uani 1 1 d .
H39 H 0.7654 0.1128 1.0819 0.023 Uiso 1 1 calc R
C40 C 0.60558(18) -0.2604(3) 0.91802(16) 0.0185(7) Uani 1 1 d .
OW1 O 0.46236(16) 0.2722(3) 0.94455(15) 0.0316(6) Uani 1 1 d D
H1W1 H 0.445(2) 0.296(4) 0.968(2) 0.036(13) Uiso 1 1 d .
H2W1 H 0.449(3) 0.321(4) 0.9099(18) 0.063(16) 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
N1 Cd1 O4 138.13(9) . 1_545
N1 Cd1 N3 92.84(9) . .
O4 Cd1 N3 83.10(9) 1_545 .
N1 Cd1 O6 124.85(8) . .
O4 Cd1 O6 96.99(8) 1_545 .
N3 Cd1 O6 92.28(9) . .
N1 Cd1 O5 102.28(8) . .
O4 Cd1 O5 102.63(8) 1_545 .
N3 Cd1 O5 148.20(8) . .
O6 Cd1 O5 56.13(8) . .
N1 Cd1 O3 89.77(8) . 1_545
O4 Cd1 O3 55.71(7) 1_545 1_545
N3 Cd1 O3 114.74(9) . 1_545
O6 Cd1 O3 135.75(8) . 1_545
O5 Cd1 O3 93.36(8) . 1_545
N1 Cd1 C20 114.33(10) . 1_545
O4 Cd1 C20 27.96(9) 1_545 1_545
N3 Cd1 C20 99.16(10) . 1_545
O6 Cd1 C20 118.87(8) . 1_545
O5 Cd1 C20 99.74(9) . 1_545
O3 Cd1 C20 27.77(8) 1_545 1_545
N1 Cd1 C30 116.50(9) . .
O4 Cd1 C30 101.07(8) 1_545 .
N3 Cd1 C30 120.06(9) . .
O6 Cd1 C30 27.85(8) . .
O5 Cd1 C30 28.29(8) . .
O3 Cd1 C30 116.20(9) 1_545 .
C20 Cd1 C30 111.73(9) 1_545 .
N7 Cd2 O7 112.76(10) . 1_565
N7 Cd2 N5 87.49(10) . .
O7 Cd2 N5 99.58(9) 1_565 .
N7 Cd2 O2 145.15(9) . 1_455
O7 Cd2 O2 101.76(9) 1_565 1_455
N5 Cd2 O2 91.49(9) . 1_455
N7 Cd2 O1 91.18(9) . 1_455
O7 Cd2 O1 143.69(8) 1_565 1_455
N5 Cd2 O1 108.72(9) . 1_455
O2 Cd2 O1 56.30(8) 1_455 1_455
N7 Cd2 O8 84.64(9) . 1_565
O7 Cd2 O8 55.49(8) 1_565 1_565
N5 Cd2 O8 147.39(9) . 1_565
O2 Cd2 O8 112.56(8) 1_455 1_565
O1 Cd2 O8 103.05(8) 1_455 1_565
N7 Cd2 C10 118.31(10) . 1_455
O7 Cd2 C10 125.36(10) 1_565 1_455
N5 Cd2 C10 100.71(10) . 1_455
O2 Cd2 C10 28.16(9) 1_455 1_455
O1 Cd2 C10 28.15(9) 1_455 1_455
O8 Cd2 C10 110.88(9) 1_565 1_455
N7 Cd2 C40 98.06(10) . 1_565
O7 Cd2 C40 27.75(9) 1_565 1_565
N5 Cd2 C40 123.86(10) . 1_565
O2 Cd2 C40 111.12(9) 1_455 1_565
O1 Cd2 C40 126.82(9) 1_455 1_565
O8 Cd2 C40 27.85(8) 1_565 1_565
C10 Cd2 C40 123.61(10) 1_455 1_565
C10 O1 Cd2 88.73(19) . 1_655
C10 O2 Cd2 92.7(2) . 1_655
C20 O3 Cd1 87.16(19) . 1_565
C20 O4 Cd1 94.03(18) . 1_565
C30 O5 Cd1 90.67(19) . .
C30 O6 Cd1 91.29(18) . .
C40 O7 Cd2 94.6(2) . 1_545
C40 O8 Cd2 86.77(18) . 1_545
C3 N1 C1 105.8(3) . .
C3 N1 Cd1 122.0(2) . .
C1 N1 Cd1 129.6(2) . .
C3 N2 C2 107.1(3) . .
C3 N2 C4 123.7(3) . .
C2 N2 C4 128.9(3) . .
C13 N3 C11 105.8(3) . .
C13 N3 Cd1 126.9(2) . .
C11 N3 Cd1 124.5(2) . .
C13 N4 C12 106.5(3) . .
C13 N4 C14 125.6(3) . .
C12 N4 C14 127.4(3) . .
C23 N5 C22 105.7(3) . .
C23 N5 Cd2 124.8(2) . .
C22 N5 Cd2 129.1(2) . .
C23 N6 C21 106.2(3) . .
C23 N6 C24 125.6(3) . .
C21 N6 C24 127.8(3) . .
C33 N7 C31 105.8(3) . .
C33 N7 Cd2 128.6(2) . .
C31 N7 Cd2 125.5(2) . .
C33 N8 C32 107.5(3) . .
C33 N8 C34 126.1(3) . .
C32 N8 C34 126.5(3) . .
C2 C1 N1 109.3(3) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
C1 C2 N2 106.4(3) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 111.4(3) . .
N1 C3 H3 124.3 . .
N2 C3 H3 124.3 . .
C9 C4 C5 122.1(3) . .
C9 C4 N2 117.6(3) . .
C5 C4 N2 120.3(3) . .
C4 C5 C6 118.4(3) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C5 C6 C7 119.3(3) . .
C5 C6 C10 121.3(3) . .
C7 C6 C10 119.3(3) . .
C8 C7 C6 121.0(3) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.3(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C4 C9 C8 118.9(3) . .
C4 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
O1 C10 O2 122.3(3) . .
O1 C10 C6 120.1(3) . .
O2 C10 C6 117.6(3) . .
O1 C10 Cd2 63.12(17) . 1_655
O2 C10 Cd2 59.18(17) . 1_655
C6 C10 Cd2 176.0(2) . 1_655
C12 C11 N3 109.1(3) . .
C12 C11 H11 125.5 . .
N3 C11 H11 125.5 . .
C11 C12 N4 106.7(3) . .
C11 C12 H12 126.7 . .
N4 C12 H12 126.7 . .
N3 C13 N4 111.9(3) . .
N3 C13 H13 124.0 . .
N4 C13 H13 124.0 . .
C15 C14 C19 121.1(3) . .
C15 C14 N4 120.0(3) . .
C19 C14 N4 118.9(3) . .
C14 C15 C16 119.3(3) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 119.8(3) . .
C15 C16 C20 120.1(3) . .
C17 C16 C20 120.0(3) . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 119.1(3) . .
C18 C19 H19 120.5 . .
C14 C19 H19 120.5 . .
O3 C20 O4 123.0(3) . .
O3 C20 C16 120.3(3) . .
O4 C20 C16 116.7(3) . .
O3 C20 Cd1 65.07(17) . 1_565
O4 C20 Cd1 58.02(16) . 1_565
C16 C20 Cd1 173.9(2) . 1_565
C22 C21 N6 106.3(3) . .
C22 C21 H21 126.9 . .
N6 C21 H21 126.9 . .
C21 C22 N5 110.1(3) . .
C21 C22 H22 125.0 . .
N5 C22 H22 125.0 . .
N5 C23 N6 111.8(3) . .
N5 C23 H23 124.1 . .
N6 C23 H23 124.1 . .
C25 C24 C29 121.3(3) . .
C25 C24 N6 118.5(3) . .
C29 C24 N6 120.2(3) . .
C24 C25 C26 120.1(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C27 118.5(3) . .
C25 C26 C30 119.9(3) . .
C27 C26 C30 121.5(3) . .
C28 C27 C26 121.0(3) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 120.3(3) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C24 C29 C28 118.7(3) . .
C24 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
O6 C30 O5 121.9(3) . .
O6 C30 C26 119.4(3) . .
O5 C30 C26 118.6(3) . .
O6 C30 Cd1 60.86(16) . .
O5 C30 Cd1 61.04(16) . .
C26 C30 Cd1 179.6(2) . .
C32 C31 N7 110.0(3) . .
C32 C31 H31 125.0 . .
N7 C31 H31 125.0 . .
C31 C32 N8 105.7(3) . .
C31 C32 H32 127.1 . .
N8 C32 H32 127.1 . .
N7 C33 N8 111.0(3) . .
N7 C33 H33 124.5 . .
N8 C33 H33 124.5 . .
C39 C34 C35 121.3(3) . .
C39 C34 N8 119.7(3) . .
C35 C34 N8 119.0(3) . .
C36 C35 C34 119.1(3) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 C37 119.8(3) . .
C35 C36 C40 120.2(3) . .
C37 C36 C40 119.8(3) . .
C38 C37 C36 120.5(3) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.0(3) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C34 119.1(3) . .
C38 C39 H39 120.4 . .
C34 C39 H39 120.4 . .
O7 C40 O8 122.7(3) . .
O7 C40 C36 118.3(3) . .
O8 C40 C36 119.0(3) . .
O7 C40 Cd2 57.67(17) . 1_545
O8 C40 Cd2 65.39(17) . 1_545
C36 C40 Cd2 171.0(2) . 1_545
H1W1 OW1 H2W1 108(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.255(3) .
Cd1 O4 2.287(2) 1_545
Cd1 N3 2.297(3) .
Cd1 O6 2.350(2) .
Cd1 O5 2.354(2) .
Cd1 O3 2.442(3) 1_545
Cd1 C20 2.690(3) 1_545
Cd1 C30 2.690(3) .
Cd2 N7 2.279(3) .
Cd2 O7 2.280(3) 1_565
Cd2 N5 2.287(3) .
Cd2 O2 2.298(2) 1_455
Cd2 O1 2.385(2) 1_455
Cd2 O8 2.449(2) 1_565
Cd2 C10 2.673(3) 1_455
Cd2 C40 2.689(3) 1_565
O1 C10 1.261(4) .
O1 Cd2 2.385(2) 1_655
O2 C10 1.263(4) .
O2 Cd2 2.298(2) 1_655
O3 C20 1.255(4) .
O3 Cd1 2.442(3) 1_565
O4 C20 1.264(4) .
O4 Cd1 2.287(2) 1_565
O5 C30 1.275(4) .
O6 C30 1.257(4) .
O7 C40 1.256(4) .
O7 Cd2 2.280(3) 1_545
O8 C40 1.258(4) .
O8 Cd2 2.449(2) 1_545
N1 C3 1.321(4) .
N1 C1 1.379(4) .
N2 C3 1.346(4) .
N2 C2 1.372(4) .
N2 C4 1.443(4) .
N3 C13 1.310(4) .
N3 C11 1.386(4) .
N4 C13 1.352(4) .
N4 C12 1.378(4) .
N4 C14 1.423(4) .
N5 C23 1.315(4) .
N5 C22 1.376(4) .
N6 C23 1.354(4) .
N6 C21 1.389(4) .
N6 C24 1.432(4) .
N7 C33 1.323(4) .
N7 C31 1.372(4) .
N8 C33 1.346(4) .
N8 C32 1.377(4) .
N8 C34 1.434(4) .
C1 C2 1.359(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.380(4) .
C4 C5 1.390(4) .
C5 C6 1.394(4) .
C5 H5 0.9300 .
C6 C7 1.396(5) .
C6 C10 1.494(5) .
C7 C8 1.373(5) .
C7 H7 0.9300 .
C8 C9 1.381(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 Cd2 2.673(3) 1_655
C11 C12 1.358(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.379(4) .
C14 C19 1.404(4) .
C15 C16 1.392(4) .
C15 H15 0.9300 .
C16 C17 1.402(4) .
C16 C20 1.495(4) .
C17 C18 1.381(4) .
C17 H17 0.9300 .
C18 C19 1.384(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 Cd1 2.690(3) 1_565
C21 C22 1.348(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.387(5) .
C24 C29 1.389(5) .
C25 C26 1.392(4) .
C25 H25 0.9300 .
C26 C27 1.400(5) .
C26 C30 1.492(5) .
C27 C28 1.384(5) .
C27 H27 0.9300 .
C28 C29 1.390(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C31 C32 1.358(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C39 1.387(5) .
C34 C35 1.392(5) .
C35 C36 1.384(4) .
C35 H35 0.9300 .
C36 C37 1.393(4) .
C36 C40 1.501(4) .
C37 C38 1.388(5) .
C37 H37 0.9300 .
C38 C39 1.385(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 Cd2 2.689(3) 1_545
OW1 H1W1 0.74(4) .
OW1 H2W1 0.82(4) .
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
N1 Cd1 O5 C30 -124.00(17) .
O4 Cd1 O5 C30 89.92(17) 1_545
N3 Cd1 O5 C30 -7.4(2) .
O6 Cd1 O5 C30 -0.07(16) .
O3 Cd1 O5 C30 145.50(17) 1_545
C20 Cd1 O5 C30 118.28(17) 1_545
N1 Cd1 O6 C30 81.14(19) .
O4 Cd1 O6 C30 -100.49(17) 1_545
N3 Cd1 O6 C30 176.19(17) .
O5 Cd1 O6 C30 0.07(16) .
O3 Cd1 O6 C30 -53.9(2) 1_545
C20 Cd1 O6 C30 -82.04(18) 1_545
O4 Cd1 N1 C3 -123.4(2) 1_545
N3 Cd1 N1 C3 -40.5(3) .
O6 Cd1 N1 C3 54.2(3) .
O5 Cd1 N1 C3 111.3(2) .
O3 Cd1 N1 C3 -155.3(2) 1_545
C20 Cd1 N1 C3 -141.9(2) 1_545
C30 Cd1 N1 C3 85.3(3) .
O4 Cd1 N1 C1 35.5(3) 1_545
N3 Cd1 N1 C1 118.3(3) .
O6 Cd1 N1 C1 -146.9(2) .
O5 Cd1 N1 C1 -89.8(3) .
O3 Cd1 N1 C1 3.6(3) 1_545
C20 Cd1 N1 C1 16.9(3) 1_545
C30 Cd1 N1 C1 -115.9(3) .
N1 Cd1 N3 C13 93.5(3) .
O4 Cd1 N3 C13 -128.4(3) 1_545
O6 Cd1 N3 C13 -31.6(3) .
O5 Cd1 N3 C13 -25.5(3) .
O3 Cd1 N3 C13 -175.5(2) 1_545
C20 Cd1 N3 C13 -151.3(2) 1_545
C30 Cd1 N3 C13 -29.6(3) .
N1 Cd1 N3 C11 -107.7(2) .
O4 Cd1 N3 C11 30.4(2) 1_545
O6 Cd1 N3 C11 127.2(2) .
O5 Cd1 N3 C11 133.3(2) .
O3 Cd1 N3 C11 -16.7(3) 1_545
C20 Cd1 N3 C11 7.5(2) 1_545
C30 Cd1 N3 C11 129.3(2) .
N7 Cd2 N5 C23 21.9(3) .
O7 Cd2 N5 C23 134.6(3) 1_565
O2 Cd2 N5 C23 -123.2(3) 1_455
O1 Cd2 N5 C23 -68.5(3) 1_455
O8 Cd2 N5 C23 97.9(3) 1_565
C10 Cd2 N5 C23 -96.4(3) 1_455
C40 Cd2 N5 C23 119.9(3) 1_565
N7 Cd2 N5 C22 -166.9(3) .
O7 Cd2 N5 C22 -54.3(3) 1_565
O2 Cd2 N5 C22 47.9(3) 1_455
O1 Cd2 N5 C22 102.7(3) 1_455
O8 Cd2 N5 C22 -90.9(3) 1_565
C10 Cd2 N5 C22 74.7(3) 1_455
C40 Cd2 N5 C22 -68.9(3) 1_565
O7 Cd2 N7 C33 154.9(3) 1_565
N5 Cd2 N7 C33 -105.8(3) .
O2 Cd2 N7 C33 -16.8(4) 1_455
O1 Cd2 N7 C33 2.9(3) 1_455
O8 Cd2 N7 C33 105.9(3) 1_565
C10 Cd2 N7 C33 -5.0(3) 1_455
C40 Cd2 N7 C33 130.4(3) 1_565
O7 Cd2 N7 C31 -29.6(3) 1_565
N5 Cd2 N7 C31 69.7(3) .
O2 Cd2 N7 C31 158.7(2) 1_455
O1 Cd2 N7 C31 178.4(3) 1_455
O8 Cd2 N7 C31 -78.6(3) 1_565
C10 Cd2 N7 C31 170.5(2) 1_455
C40 Cd2 N7 C31 -54.1(3) 1_565
C3 N1 C1 C2 0.2(4) .
Cd1 N1 C1 C2 -161.3(2) .
N1 C1 C2 N2 -0.1(4) .
C3 N2 C2 C1 0.0(3) .
C4 N2 C2 C1 -174.5(3) .
C1 N1 C3 N2 -0.2(4) .
Cd1 N1 C3 N2 163.03(19) .
C2 N2 C3 N1 0.2(4) .
C4 N2 C3 N1 174.9(3) .
C3 N2 C4 C9 -54.5(4) .
C2 N2 C4 C9 119.1(4) .
C3 N2 C4 C5 123.5(3) .
C2 N2 C4 C5 -62.8(4) .
C9 C4 C5 C6 0.6(4) .
N2 C4 C5 C6 -177.3(3) .
C4 C5 C6 C7 0.4(4) .
C4 C5 C6 C10 179.4(3) .
C5 C6 C7 C8 -0.6(5) .
C10 C6 C7 C8 -179.6(3) .
C6 C7 C8 C9 -0.2(5) .
C5 C4 C9 C8 -1.5(5) .
N2 C4 C9 C8 176.5(3) .
C7 C8 C9 C4 1.3(5) .
Cd2 O1 C10 O2 -2.6(3) 1_655
Cd2 O1 C10 C6 177.3(3) 1_655
Cd2 O2 C10 O1 2.7(3) 1_655
Cd2 O2 C10 C6 -177.2(2) 1_655
C5 C6 C10 O1 -0.7(4) .
C7 C6 C10 O1 178.2(3) .
C5 C6 C10 O2 179.2(3) .
C7 C6 C10 O2 -1.9(4) .
C13 N3 C11 C12 0.6(4) .
Cd1 N3 C11 C12 -162.0(2) .
N3 C11 C12 N4 -0.8(4) .
C13 N4 C12 C11 0.7(3) .
C14 N4 C12 C11 172.5(3) .
C11 N3 C13 N4 -0.1(3) .
Cd1 N3 C13 N4 161.9(2) .
C12 N4 C13 N3 -0.4(3) .
C14 N4 C13 N3 -172.4(3) .
C13 N4 C14 C15 -31.5(4) .
C12 N4 C14 C15 158.2(3) .
C13 N4 C14 C19 146.9(3) .
C12 N4 C14 C19 -23.4(5) .
C19 C14 C15 C16 -3.6(4) .
N4 C14 C15 C16 174.8(3) .
C14 C15 C16 C17 1.5(4) .
C14 C15 C16 C20 178.7(3) .
C15 C16 C17 C18 2.2(4) .
C20 C16 C17 C18 -174.9(3) .
C16 C17 C18 C19 -3.9(5) .
C17 C18 C19 C14 1.8(5) .
C15 C14 C19 C18 2.0(5) .
N4 C14 C19 C18 -176.4(3) .
Cd1 O3 C20 O4 2.8(3) 1_565
Cd1 O3 C20 C16 -176.7(3) 1_565
Cd1 O4 C20 O3 -3.0(3) 1_565
Cd1 O4 C20 C16 176.5(2) 1_565
C15 C16 C20 O3 -13.9(4) .
C17 C16 C20 O3 163.2(3) .
C15 C16 C20 O4 166.5(3) .
C17 C16 C20 O4 -16.4(4) .
C23 N6 C21 C22 0.4(4) .
C24 N6 C21 C22 -173.0(3) .
N6 C21 C22 N5 -0.5(4) .
C23 N5 C22 C21 0.4(4) .
Cd2 N5 C22 C21 -172.0(2) .
C22 N5 C23 N6 -0.2(4) .
Cd2 N5 C23 N6 172.7(2) .
C21 N6 C23 N5 -0.1(4) .
C24 N6 C23 N5 173.5(3) .
C23 N6 C24 C25 -58.1(4) .
C21 N6 C24 C25 114.2(4) .
C23 N6 C24 C29 122.4(4) .
C21 N6 C24 C29 -65.3(5) .
C29 C24 C25 C26 1.1(5) .
N6 C24 C25 C26 -178.4(3) .
C24 C25 C26 C27 -0.8(4) .
C24 C25 C26 C30 176.7(3) .
C25 C26 C27 C28 -0.1(5) .
C30 C26 C27 C28 -177.6(3) .
C26 C27 C28 C29 0.8(5) .
C25 C24 C29 C28 -0.4(5) .
N6 C24 C29 C28 179.1(3) .
C27 C28 C29 C24 -0.5(5) .
Cd1 O6 C30 O5 -0.1(3) .
Cd1 O6 C30 C26 -179.7(2) .
Cd1 O5 C30 O6 0.1(3) .
Cd1 O5 C30 C26 179.7(2) .
C25 C26 C30 O6 -5.8(4) .
C27 C26 C30 O6 171.7(3) .
C25 C26 C30 O5 174.7(3) .
C27 C26 C30 O5 -7.9(4) .
C27 C26 C30 Cd1 36(32) .
N1 Cd1 C30 O6 -115.04(17) .
O4 Cd1 C30 O6 83.98(17) 1_545
N3 Cd1 C30 O6 -4.4(2) .
O5 Cd1 C30 O6 -179.9(3) .
O3 Cd1 C30 O6 141.05(16) 1_545
C20 Cd1 C30 O6 110.99(17) 1_545
N1 Cd1 C30 O5 64.84(19) .
O4 Cd1 C30 O5 -96.14(17) 1_545
N3 Cd1 C30 O5 175.49(15) .
O6 Cd1 C30 O5 179.9(3) .
O3 Cd1 C30 O5 -39.06(18) 1_545
C20 Cd1 C30 O5 -69.13(18) 1_545
C33 N7 C31 C32 -0.7(4) .
Cd2 N7 C31 C32 -177.0(2) .
N7 C31 C32 N8 0.5(4) .
C33 N8 C32 C31 -0.1(3) .
C34 N8 C32 C31 179.2(3) .
C31 N7 C33 N8 0.6(4) .
Cd2 N7 C33 N8 176.81(19) .
C32 N8 C33 N7 -0.3(4) .
C34 N8 C33 N7 -179.6(3) .
C33 N8 C34 C39 -133.4(3) .
C32 N8 C34 C39 47.5(4) .
C33 N8 C34 C35 48.8(4) .
C32 N8 C34 C35 -130.4(3) .
C39 C34 C35 C36 2.8(5) .
N8 C34 C35 C36 -179.3(3) .
C34 C35 C36 C37 -0.8(5) .
C34 C35 C36 C40 -176.5(3) .
C35 C36 C37 C38 -1.6(5) .
C40 C36 C37 C38 174.1(3) .
C36 C37 C38 C39 1.9(5) .
C37 C38 C39 C34 0.1(5) .
C35 C34 C39 C38 -2.5(5) .
N8 C34 C39 C38 179.7(3) .
Cd2 O7 C40 O8 -7.3(4) 1_545
Cd2 O7 C40 C36 170.7(2) 1_545
Cd2 O8 C40 O7 6.8(3) 1_545
Cd2 O8 C40 C36 -171.2(3) 1_545
C35 C36 C40 O7 33.9(4) .
C37 C36 C40 O7 -141.8(3) .
C35 C36 C40 O8 -148.1(3) .
C37 C36 C40 O8 36.2(4) .
