#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503920.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_4503920
loop_
_publ_author_name
'Cordes, David B.'
'Hanton, Lyall R.'
'Spicer, Mark D.'
_publ_section_title
;
 Six-Coordinated Cd(II) Centers as Four- or Six-Connected Nodes in
 Coordination Polymer Networks Containing Bis(4-pyridyl)amine
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              328
_journal_paper_doi               10.1021/cg0604632
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H40 Cd2 N14 O8, 2(N O3)'
_chemical_formula_sum            'C40 H40 Cd2 N16 O14'
_chemical_formula_weight         1193.68
_chemical_name_common            'Compound 2 dccdb'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-10-25T23:11:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 132.762(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0569(12)
_cell_length_b                   16.0840(8)
_cell_length_c                   16.5679(6)
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     4706.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.546932E-1
_diffrn_orient_matrix_UB_12      0.135206E-1
_diffrn_orient_matrix_UB_13      0.623604E-1
_diffrn_orient_matrix_UB_21      -0.144469E-1
_diffrn_orient_matrix_UB_22      0.552796E-1
_diffrn_orient_matrix_UB_23      0.86904E-2
_diffrn_orient_matrix_UB_31      -0.23617E-2
_diffrn_orient_matrix_UB_32      -0.250383E-1
_diffrn_orient_matrix_UB_33      0.528612E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881.  3710 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                6128
_reflns_number_total             9082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0604632si20060717_104158.cif
_cod_data_source_block           dccdb
_cod_original_sg_symbol_H-M      ' C c'
_cod_database_code               4503920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.0087(4) 0.8561(4) 0.3583(5) 0.0265(16) Uani 1 1 d .
H1 H 0.0576 0.8466 0.4287 0.032 Uiso 1 1 calc R
C2 C -0.0144(4) 0.8059(4) 0.2736(5) 0.0281(16) Uani 1 1 d .
H2 H 0.0173 0.7626 0.2855 0.034 Uiso 1 1 calc R
C3 C -0.0854(4) 0.8197(4) 0.1695(5) 0.0200(15) Uani 1 1 d .
C4 C -0.1289(3) 0.8833(4) 0.1574(4) 0.0244(16) Uani 1 1 d .
H4 H -0.1772 0.8956 0.0875 0.029 Uiso 1 1 calc R
C5 C -0.1007(4) 0.9290(4) 0.2492(5) 0.0246(17) Uani 1 1 d .
H5 H -0.1317 0.9715 0.2408 0.03 Uiso 1 1 calc R
C6 C 0.0369(4) 0.6778(4) 0.1089(5) 0.0249(15) Uani 1 1 d .
H6 H 0.088 0.6891 0.1451 0.03 Uiso 1 1 calc R
C7 C 0.0003(4) 0.7355(4) 0.1184(5) 0.0257(16) Uani 1 1 d .
H7 H 0.0244 0.7861 0.1569 0.031 Uiso 1 1 calc R
C8 C -0.0742(4) 0.7182(4) 0.0696(5) 0.0227(15) Uani 1 1 d .
C9 C -0.1074(4) 0.6450(4) 0.0074(5) 0.0246(16) Uani 1 1 d .
H9 H -0.1587 0.6323 -0.0308 0.03 Uiso 1 1 calc R
C10 C -0.0654(4) 0.5920(4) 0.0021(5) 0.0295(16) Uani 1 1 d .
H10 H -0.0889 0.5424 -0.0396 0.035 Uiso 1 1 calc R
C11 C -0.0492(4) 1.1504(4) 0.3447(5) 0.0272(16) Uani 1 1 d .
H11 H -0.0029 1.1379 0.3637 0.033 Uiso 1 1 calc R
C12 C -0.0899(4) 1.2196(4) 0.2799(5) 0.0286(16) Uani 1 1 d .
H12 H -0.0717 1.2533 0.2548 0.034 Uiso 1 1 calc R
C13 C -0.1574(3) 1.2393(4) 0.2518(4) 0.0237(15) Uani 1 1 d .
C14 C -0.1815(4) 1.1869(4) 0.2899(5) 0.0277(16) Uani 1 1 d .
H14 H -0.2273 1.1978 0.2727 0.033 Uiso 1 1 calc R
C15 C -0.1386(4) 1.1202(4) 0.3517(5) 0.0216(17) Uani 1 1 d .
H15 H -0.1568 1.0849 0.3754 0.026 Uiso 1 1 calc R
C16 C 0.1414(4) 1.0545(4) 0.5205(5) 0.0249(16) Uani 1 1 d .
H16 H 0.1195 1.0161 0.4621 0.03 Uiso 1 1 calc R
C17 C 0.2056(4) 1.0960(4) 0.5594(5) 0.0255(17) Uani 1 1 d .
H17 H 0.2266 1.0866 0.528 0.031 Uiso 1 1 calc R
C18 C 0.2396(3) 1.1526(3) 0.6468(5) 0.0199(14) Uani 1 1 d .
C19 C 0.2062(4) 1.1616(4) 0.6892(5) 0.0293(17) Uani 1 1 d .
H19 H 0.2271 1.1978 0.7493 0.035 Uiso 1 1 calc R
C20 C 0.1417(4) 1.1160(4) 0.6409(5) 0.0292(18) Uani 1 1 d .
H20 H 0.1196 1.1232 0.6709 0.035 Uiso 1 1 calc R
C21 C 0.1961(4) 0.5720(4) 1.0487(5) 0.0261(17) Uani 1 1 d .
H21 H 0.2262 0.5267 1.0962 0.031 Uiso 1 1 calc R
C22 C 0.2235(3) 0.6200(4) 1.0126(4) 0.0243(15) Uani 1 1 d .
H22 H 0.2702 0.607 1.0331 0.029 Uiso 1 1 calc R
C23 C 0.1801(4) 0.6882(4) 0.9449(5) 0.0201(15) Uani 1 1 d .
C24 C 0.1133(4) 0.7040(4) 0.9193(5) 0.0250(16) Uani 1 1 d .
H24 H 0.0834 0.7508 0.8752 0.03 Uiso 1 1 calc R
C25 C 0.0901(3) 0.6526(4) 0.9573(4) 0.0221(15) Uani 1 1 d .
H25 H 0.0436 0.6649 0.9376 0.027 Uiso 1 1 calc R
C26 C 0.1541(4) 0.8992(4) 0.7136(5) 0.0281(16) Uani 1 1 d .
H26 H 0.1783 0.9436 0.7099 0.034 Uiso 1 1 calc R
C27 C 0.1977(4) 0.8514(4) 0.8067(5) 0.0260(17) Uani 1 1 d .
H27 H 0.2501 0.8626 0.8648 0.031 Uiso 1 1 calc R
C28 C 0.1638(4) 0.7866(4) 0.8147(5) 0.0252(16) Uani 1 1 d .
C29 C 0.0865(4) 0.7721(4) 0.7240(4) 0.0220(15) Uani 1 1 d .
H29 H 0.0608 0.7277 0.7246 0.026 Uiso 1 1 calc R
C30 C 0.0493(4) 0.8236(3) 0.6347(5) 0.0222(15) Uani 1 1 d .
H30 H -0.0026 0.8122 0.5732 0.027 Uiso 1 1 calc R
C31 C 0.2143(4) 0.3571(4) 1.2085(5) 0.0282(18) Uani 1 1 d .
H31 H 0.2229 0.38 1.269 0.034 Uiso 1 1 calc R
C32 C 0.2582(3) 0.2893(4) 1.2293(4) 0.0205(15) Uani 1 1 d .
H32 H 0.2943 0.266 1.3008 0.025 Uiso 1 1 calc R
C33 C 0.2477(3) 0.2572(3) 1.1434(4) 0.0171(14) Uani 1 1 d .
C34 C 0.1927(3) 0.2936(3) 1.0388(5) 0.0198(15) Uani 1 1 d .
H34 H 0.1842 0.2728 0.9774 0.024 Uiso 1 1 calc R
C35 C 0.1526(3) 0.3582(3) 1.0276(5) 0.0203(15) Uani 1 1 d .
H35 H 0.1155 0.3819 0.9565 0.024 Uiso 1 1 calc R
C36 C -0.0316(4) 0.3541(4) 0.9317(5) 0.0232(16) Uani 1 1 d .
H36 H 0.0026 0.3278 1.0015 0.028 Uiso 1 1 calc R
C37 C -0.0947(3) 0.3105(3) 0.8451(4) 0.0204(14) Uani 1 1 d .
H37 H -0.1021 0.2548 0.8552 0.025 Uiso 1 1 calc R
C38 C -0.1471(4) 0.3482(4) 0.7434(5) 0.0242(16) Uani 1 1 d .
C39 C -0.1286(4) 0.4276(4) 0.7327(5) 0.0274(16) Uani 1 1 d .
H39 H -0.1604 0.4539 0.6628 0.033 Uiso 1 1 calc R
C40 C -0.0655(4) 0.4670(4) 0.8219(5) 0.0265(16) Uani 1 1 d .
H40 H -0.0562 0.5219 0.8123 0.032 Uiso 1 1 calc R
Cd1 Cd 0.002750(18) 0.99065(3) 0.49744(2) 0.01910(14) Uani 1 1 d .
Cd2 Cd 0.08613(2) 0.50076(3) 1.08056(3) 0.02028(14) Uani 1 1 d .
N3 N 0.0066(3) 0.6057(3) 0.0521(4) 0.0210(13) Uani 1 1 d .
N2 N -0.1145(3) 0.7712(3) 0.0784(4) 0.0276(13) Uani 1 1 d .
H2N H -0.1635 0.775 0.021 0.033 Uiso 1 1 calc R
N1 N -0.0325(3) 0.9168(3) 0.3490(4) 0.0196(12) Uani 1 1 d .
N4 N -0.0725(3) 1.0998(3) 0.3822(4) 0.0218(12) Uani 1 1 d .
N5 N 0.3046(3) 1.1911(3) 0.6852(4) 0.0244(13) Uani 1 1 d .
H5N H 0.326 1.1676 0.664 0.029 Uiso 1 1 calc R
N6 N 0.1074(3) 1.0641(3) 0.5586(4) 0.0200(12) Uani 1 1 d .
N7 N 0.1294(3) 0.5852(3) 1.0211(4) 0.0218(12) Uani 1 1 d .
N8 N 0.2071(3) 0.7360(3) 0.9084(4) 0.0241(12) Uani 1 1 d .
H8N H 0.2562 0.7346 0.9478 0.029 Uiso 1 1 calc R
N9 N 0.0803(3) 0.8882(3) 0.6276(4) 0.0194(12) Uani 1 1 d .
N10 N 0.1613(3) 0.3923(3) 1.1110(4) 0.0220(13) Uani 1 1 d .
N11 N -0.2130(3) 0.3110(3) 0.6506(4) 0.0253(13) Uani 1 1 d .
H11N H -0.233 0.3335 0.5875 0.03 Uiso 1 1 calc R
N12 N -0.0155(3) 0.4335(3) 0.9227(4) 0.0221(12) Uani 1 1 d .
N13 N 0.1985(3) 0.5942(4) 1.3335(5) 0.0325(15) Uani 1 1 d .
N14 N 0.4064(4) 0.1182(3) 0.6029(5) 0.0326(14) Uani 1 1 d .
N15 N 0.1685(3) 1.0929(4) 0.8797(4) 0.0319(14) Uani 1 1 d .
N17 N -0.1259(3) 0.8971(4) 0.4940(4) 0.0317(15) Uani 1 1 d .
O1 O 0.1931(3) 0.5667(3) 1.2548(3) 0.0339(12) Uani 1 1 d .
O2 O 0.1691(3) 0.5558(3) 1.3606(4) 0.0584(17) Uani 1 1 d .
O3 O 0.2339(3) 0.6594(3) 1.3796(3) 0.0353(12) Uani 1 1 d .
O4 O 0.3431(3) 0.1335(3) 0.5689(4) 0.0500(15) Uani 1 1 d .
O5 O 0.4117(4) 0.0990(4) 0.5357(5) 0.070(2) Uani 1 1 d .
O6 O 0.4633(3) 0.1195(3) 0.7008(4) 0.0515(15) Uani 1 1 d .
O7 O 0.2327(3) 1.0821(3) 0.9742(4) 0.0519(16) Uani 1 1 d .
O8 O 0.1486(3) 1.1626(3) 0.8386(3) 0.0415(13) Uani 1 1 d .
O9 O 0.1260(3) 1.0312(3) 0.8269(3) 0.0409(13) Uani 1 1 d .
O10 O -0.1068(2) 0.9148(3) 0.4411(3) 0.0298(11) Uani 1 1 d .
O11 O -0.1453(2) 0.8244(3) 0.4918(3) 0.0321(12) Uani 1 1 d .
O12 O -0.1246(3) 0.9524(3) 0.5475(4) 0.0583(17) Uani 1 1 d .
O13 O -0.0048(2) 1.0507(2) 0.6167(3) 0.0270(11) Uani 1 1 d .
O14 O 0.0818(2) 0.4361(2) 1.2007(3) 0.0265(11) Uani 1 1 d .
H4S H -0.0328 1.0431 0.6295 0.05 Uiso 1 1 d .
H3S H 0.0344 1.0452 0.6787 0.05 Uiso 1 1 d .
H1S H 0.0376 0.4337 1.1824 0.05 Uiso 1 1 d .
H2S H 0.1032 0.4539 1.2641 0.05 Uiso 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 0 '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 0.006 '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 C2 124.4(6) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C3 118.7(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 N2 119.0(5) . .
C4 C3 C2 118.0(5) . .
N2 C3 C2 123.0(6) . .
C3 C4 C5 118.5(5) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 123.9(6) . .
N1 C5 H5 118 . .
C4 C5 H5 118 . .
N3 C6 C7 125.4(6) . .
N3 C6 H6 117.3 . .
C7 C6 H6 117.3 . .
C6 C7 C8 118.1(6) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
N2 C8 C9 120.5(6) . .
N2 C8 C7 122.2(6) . .
C9 C8 C7 117.2(6) . .
C10 C9 C8 119.4(6) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N3 C10 C9 124.0(6) . .
N3 C10 H10 118 . .
C9 C10 H10 118 . .
N4 C11 C12 122.9(6) . .
N4 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 119.5(6) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 N5 116.1(6) . 4_474
C12 C13 C14 117.5(6) . .
N5 C13 C14 126.5(6) 4_474 .
C15 C14 C13 119.0(6) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N4 C15 C14 125.5(6) . .
N4 C15 H15 117.3 . .
C14 C15 H15 117.3 . .
N6 C16 C17 125.0(6) . .
N6 C16 H16 117.5 . .
C17 C16 H16 117.5 . .
C16 C17 C18 118.5(7) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N5 C18 C19 126.0(5) . .
N5 C18 C17 116.8(6) . .
C19 C18 C17 117.2(6) . .
C20 C19 C18 117.4(6) . .
C20 C19 H19 121.3 . .
C18 C19 H19 121.3 . .
N6 C20 C19 127.5(7) . .
N6 C20 H20 116.2 . .
C19 C20 H20 116.2 . .
N7 C21 C22 124.7(6) . .
N7 C21 H21 117.6 . .
C22 C21 H21 117.6 . .
C21 C22 C23 117.7(6) . .
C21 C22 H22 121.1 . .
C23 C22 H22 121.1 . .
C24 C23 N8 123.9(5) . .
C24 C23 C22 118.1(6) . .
N8 C23 C22 118.0(6) . .
C25 C24 C23 120.1(6) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
N7 C25 C24 123.9(6) . .
N7 C25 H25 118 . .
C24 C25 H25 118 . .
N9 C26 C27 125.1(6) . .
N9 C26 H26 117.5 . .
C27 C26 H26 117.5 . .
C26 C27 C28 118.7(6) . .
C26 C27 H27 120.6 . .
C28 C27 H27 120.6 . .
C27 C28 N8 120.0(6) . .
C27 C28 C29 117.5(5) . .
N8 C28 C29 122.5(6) . .
C30 C29 C28 118.3(6) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
N9 C30 C29 125.0(6) . .
N9 C30 H30 117.5 . .
C29 C30 H30 117.5 . .
N10 C31 C32 125.2(6) . .
N10 C31 H31 117.4 . .
C32 C31 H31 117.4 . .
C33 C32 C31 117.9(5) . .
C33 C32 H32 121.1 . .
C31 C32 H32 121.1 . .
C32 C33 N11 124.8(5) . 4
C32 C33 C34 118.6(5) . .
N11 C33 C34 116.5(5) 4 .
C35 C34 C33 118.5(5) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C34 C35 N10 124.8(5) . .
C34 C35 H35 117.6 . .
N10 C35 H35 117.6 . .
N12 C36 C37 123.6(5) . .
N12 C36 H36 118.2 . .
C37 C36 H36 118.2 . .
C36 C37 C38 119.6(5) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C37 C38 N11 124.8(5) . .
C37 C38 C39 116.6(6) . .
N11 C38 C39 118.4(5) . .
C40 C39 C38 120.3(5) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
N12 C40 C39 124.2(6) . .
N12 C40 H40 117.9 . .
C39 C40 H40 117.9 . .
N6 Cd1 N4 89.05(17) . .
N6 Cd1 N1 103.46(18) . .
N4 Cd1 N1 89.77(16) . .
N6 Cd1 O13 96.12(16) . .
N4 Cd1 O13 85.17(16) . .
N1 Cd1 O13 159.70(16) . .
N6 Cd1 N9 90.39(17) . .
N4 Cd1 N9 174.05(16) . .
N1 Cd1 N9 96.12(16) . .
O13 Cd1 N9 88.99(15) . .
N6 Cd1 O10 177.10(16) . .
N4 Cd1 O10 91.51(17) . .
N1 Cd1 O10 79.39(16) . .
O13 Cd1 O10 81.10(14) . .
N9 Cd1 O10 88.76(16) . .
N7 Cd2 N12 103.38(17) . .
N7 Cd2 N10 91.43(18) . .
N12 Cd2 N10 87.90(17) . .
N7 Cd2 O14 158.95(15) . .
N12 Cd2 O14 97.61(16) . .
N10 Cd2 O14 87.62(16) . .
N7 Cd2 N3 91.91(17) . 1_556
N12 Cd2 N3 91.00(17) . 1_556
N10 Cd2 N3 176.64(18) . 1_556
O14 Cd2 N3 89.38(16) . 1_556
N7 Cd2 O1 80.19(15) . .
N12 Cd2 O1 176.41(17) . .
N10 Cd2 O1 91.67(17) . .
O14 Cd2 O1 78.81(14) . .
N3 Cd2 O1 89.24(16) 1_556 .
C10 N3 C6 115.6(5) . .
C10 N3 Cd2 122.9(4) . 1_554
C6 N3 Cd2 119.7(4) . 1_554
C8 N2 C3 126.3(5) . .
C8 N2 H2N 116.9 . .
C3 N2 H2N 116.9 . .
C1 N1 C5 116.5(5) . .
C1 N1 Cd1 123.4(4) . .
C5 N1 Cd1 119.8(4) . .
C15 N4 C11 115.7(5) . .
C15 N4 Cd1 124.3(4) . .
C11 N4 Cd1 120.0(4) . .
C18 N5 C13 131.2(5) . 4_575
C18 N5 H5N 114.4 . .
C13 N5 H5N 114.4 4_575 .
C20 N6 C16 114.3(6) . .
C20 N6 Cd1 120.9(4) . .
C16 N6 Cd1 124.7(4) . .
C25 N7 C21 115.4(5) . .
C25 N7 Cd2 122.0(4) . .
C21 N7 Cd2 122.7(4) . .
C23 N8 C28 126.2(5) . .
C23 N8 H8N 116.9 . .
C28 N8 H8N 116.9 . .
C30 N9 C26 115.4(5) . .
C30 N9 Cd1 119.5(4) . .
C26 N9 Cd1 123.1(4) . .
C31 N10 C35 114.9(5) . .
C31 N10 Cd2 123.4(4) . .
C35 N10 Cd2 121.6(4) . .
C38 N11 C33 129.1(5) . 4_454
C38 N11 H11N 115.5 . .
C33 N11 H11N 115.5 4_454 .
C40 N12 C36 115.4(5) . .
C40 N12 Cd2 126.0(4) . .
C36 N12 Cd2 118.3(4) . .
O2 N13 O3 121.7(6) . .
O2 N13 O1 120.4(5) . .
O3 N13 O1 117.9(6) . .
O6 N14 O4 121.7(6) . .
O6 N14 O5 119.3(7) . .
O4 N14 O5 119.0(6) . .
O8 N15 O9 120.5(6) . .
O8 N15 O7 120.3(6) . .
O9 N15 O7 119.2(5) . .
O12 N17 O11 121.2(6) . .
O12 N17 O10 119.2(6) . .
O11 N17 O10 119.6(5) . .
N13 O1 Cd2 129.8(4) . .
N17 O10 Cd1 130.6(4) . .
Cd1 O13 H4S 134.0 . .
Cd1 O13 H3S 110.1 . .
H4S O13 H3S 96.2 . .
Cd2 O14 H1S 118.1 . .
Cd2 O14 H2S 124.8 . .
H1S O14 H2S 91.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(7) .
C1 C2 1.368(7) .
C1 H1 0.95 .
C2 C3 1.393(8) .
C2 H2 0.95 .
C3 C4 1.378(8) .
C3 N2 1.392(7) .
C4 C5 1.383(7) .
C4 H4 0.95 .
C5 N1 1.334(7) .
C5 H5 0.95 .
C6 N3 1.354(7) .
C6 C7 1.361(8) .
C6 H6 0.95 .
C7 C8 1.405(8) .
C7 H7 0.95 .
C8 N2 1.372(7) .
C8 C9 1.403(8) .
C9 C10 1.370(8) .
C9 H9 0.95 .
C10 N3 1.336(8) .
C10 H10 0.95 .
C11 N4 1.357(7) .
C11 C12 1.387(8) .
C11 H11 0.95 .
C12 C13 1.389(8) .
C12 H12 0.95 .
C13 N5 1.391(7) 4_474
C13 C14 1.394(8) .
C14 C15 1.352(8) .
C14 H14 0.95 .
C15 N4 1.340(8) .
C15 H15 0.95 .
C16 N6 1.338(7) .
C16 C17 1.377(8) .
C16 H16 0.95 .
C17 C18 1.410(8) .
C17 H17 0.95 .
C18 N5 1.372(7) .
C18 C19 1.387(8) .
C19 C20 1.378(8) .
C19 H19 0.95 .
C20 N6 1.308(7) .
C20 H20 0.95 .
C21 N7 1.354(8) .
C21 C22 1.388(8) .
C21 H21 0.95 .
C22 C23 1.401(8) .
C22 H22 0.95 .
C23 C24 1.378(8) .
C23 N8 1.384(8) .
C24 C25 1.368(8) .
C24 H24 0.95 .
C25 N7 1.352(7) .
C25 H25 0.95 .
C26 N9 1.334(7) .
C26 C27 1.369(8) .
C26 H26 0.95 .
C27 C28 1.383(8) .
C27 H27 0.95 .
C28 N8 1.401(7) .
C28 C29 1.405(8) .
C29 C30 1.371(7) .
C29 H29 0.95 .
C30 N9 1.330(7) .
C30 H30 0.95 .
C31 N10 1.327(7) .
C31 C32 1.389(8) .
C31 H31 0.95 .
C32 C33 1.367(7) .
C32 H32 0.95 .
C33 N11 1.398(7) 4
C33 C34 1.408(7) .
C34 C35 1.343(8) .
C34 H34 0.95 .
C35 N10 1.364(7) .
C35 H35 0.95 .
C36 N12 1.371(7) .
C36 C37 1.377(7) .
C36 H36 0.95 .
C37 C38 1.383(7) .
C37 H37 0.95 .
C38 N11 1.388(7) .
C38 C39 1.402(8) .
C39 C40 1.359(8) .
C39 H39 0.95 .
C40 N12 1.341(7) .
C40 H40 0.95 .
Cd1 N6 2.302(5) .
Cd1 N4 2.304(5) .
Cd1 N1 2.313(4) .
Cd1 O13 2.315(4) .
Cd1 N9 2.320(5) .
Cd1 O10 2.443(4) .
Cd2 N7 2.300(5) .
Cd2 N12 2.304(5) .
Cd2 N10 2.308(5) .
Cd2 O14 2.310(4) .
Cd2 N3 2.347(5) 1_556
Cd2 O1 2.448(4) .
N3 Cd2 2.347(5) 1_554
N2 H2N 0.88 .
N5 C13 1.391(7) 4_575
N5 H5N 0.88 .
N8 H8N 0.88 .
N11 C33 1.398(7) 4_454
N11 H11N 0.88 .
N13 O2 1.231(7) .
N13 O3 1.235(6) .
N13 O1 1.298(7) .
N14 O6 1.220(6) .
N14 O4 1.238(7) .
N14 O5 1.244(7) .
N15 O8 1.228(6) .
N15 O9 1.257(6) .
N15 O7 1.258(6) .
N17 O12 1.241(6) .
N17 O11 1.250(6) .
N17 O10 1.268(6) .
O13 H4S 0.841 .
O13 H3S 0.798 .
O14 H1S 0.886 .
O14 H2S 0.846 .
