#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509400
loop_
_publ_author_name
'Shyu, Eric'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Structural Diversity in Luminescent Three-Dimensional Cadmium Aliphatic
 Dicarboxylate Coordination Polymers Incorporating
 4,4′-Dipyridylamine: Interpenetrated, Non-Interpenetrated, and
 Self-Penetrated Networks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2481
_journal_paper_doi               10.1021/cg801396k
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H54 Cd2 N6 O12'
_chemical_formula_weight         987.67
_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                90.444(2)
_cell_angle_beta                 95.115(2)
_cell_angle_gamma                93.133(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2938(16)
_cell_length_b                   10.5884(16)
_cell_length_c                   18.556(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2011.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0245
_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)+(0.0268P)²+1.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                7494
_reflns_number_total             8956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801396ksup3.cif
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509400
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
Cd1 Cd 0.139917(13) 0.572050(12) 0.064731(7) 0.01792(4) Uani 1 1 d .
Cd2 Cd -0.359853(14) 0.079310(13) 0.559854(8) 0.02293(5) Uani 1 1 d .
C1 C -0.4170(2) 0.2993(2) 0.44666(12) 0.0279(5) Uani 1 1 d .
H1 H -0.4928 0.2984 0.4704 0.034 Uiso 1 1 calc R
C2 C -0.4053(2) 0.38239(19) 0.39067(12) 0.0271(4) Uani 1 1 d .
H2 H -0.4721 0.4354 0.3773 0.033 Uiso 1 1 calc R
C3 C -0.2922(2) 0.38648(19) 0.35405(10) 0.0221(4) Uani 1 1 d .
C4 C -0.1938(2) 0.3078(2) 0.37939(11) 0.0254(4) Uani 1 1 d .
H4 H -0.1147 0.3099 0.3586 0.030 Uiso 1 1 calc R
C5 C -0.2153(2) 0.2270(2) 0.43551(11) 0.0248(4) Uani 1 1 d .
H5 H -0.1493 0.1744 0.4511 0.030 Uiso 1 1 calc R
C6 C -0.0207(2) 0.4233(2) 0.18079(10) 0.0236(4) Uani 1 1 d .
H6 H 0.0321 0.3597 0.1680 0.028 Uiso 1 1 calc R
C7 C -0.1111(2) 0.3940(2) 0.22931(10) 0.0240(4) Uani 1 1 d .
H7 H -0.1192 0.3129 0.2479 0.029 Uiso 1 1 calc R
C8 C -0.19017(19) 0.4880(2) 0.25011(10) 0.0229(4) Uani 1 1 d .
C9 C -0.1752(2) 0.6067(2) 0.21766(11) 0.0248(4) Uani 1 1 d .
H9 H -0.2276 0.6716 0.2289 0.030 Uiso 1 1 calc R
C10 C -0.08285(19) 0.6263(2) 0.16931(11) 0.0238(4) Uani 1 1 d .
H10 H -0.0746 0.7055 0.1484 0.029 Uiso 1 1 calc R
C11 C 0.2607(2) 0.72935(19) -0.06595(11) 0.0227(4) Uani 1 1 d .
H11 H 0.1976 0.7854 -0.0564 0.027 Uiso 1 1 calc R
C12 C 0.3502(2) 0.76626(19) -0.11403(10) 0.0220(4) Uani 1 1 d .
H12 H 0.3467 0.8446 -0.1362 0.026 Uiso 1 1 calc R
C13 C 0.44620(19) 0.68360(18) -0.12865(10) 0.0198(4) Uani 1 1 d .
C14 C 0.4444(2) 0.56637(19) -0.09450(11) 0.0235(4) Uani 1 1 d .
H14 H 0.5056 0.5081 -0.1033 0.028 Uiso 1 1 calc R
C15 C 0.3506(2) 0.53837(19) -0.04766(11) 0.0234(4) Uani 1 1 d .
H15 H 0.3506 0.4600 -0.0254 0.028 Uiso 1 1 calc R
C16 C 0.6978(2) 0.8893(2) -0.31173(11) 0.0266(4) Uani 1 1 d .
H16 H 0.7801 0.9001 -0.3285 0.032 Uiso 1 1 calc R
C17 C 0.6828(2) 0.8119(2) -0.25365(11) 0.0259(4) Uani 1 1 d .
H17 H 0.7541 0.7720 -0.2318 0.031 Uiso 1 1 calc R
C18 C 0.55964(19) 0.79322(18) -0.22729(10) 0.0201(4) Uani 1 1 d .
C19 C 0.4567(2) 0.85593(18) -0.26222(10) 0.0213(4) Uani 1 1 d .
H19 H 0.3731 0.8463 -0.2470 0.026 Uiso 1 1 calc R
C20 C 0.4815(2) 0.93270(19) -0.31987(11) 0.0226(4) Uani 1 1 d .
H20 H 0.4123 0.9748 -0.3424 0.027 Uiso 1 1 calc R
C21 C 0.13475(18) 0.30710(18) 0.04149(10) 0.0199(4) Uani 1 1 d .
C22 C 0.1317(2) 0.16475(19) 0.03406(13) 0.0295(5) Uani 1 1 d .
H22A H 0.0649 0.1375 -0.0039 0.035 Uiso 1 1 calc R
H22B H 0.1079 0.1273 0.0789 0.035 Uiso 1 1 calc R
C23 C 0.2628(2) 0.1163(2) 0.01633(12) 0.0291(5) Uani 1 1 d .
H23A H 0.3312 0.1515 0.0513 0.035 Uiso 1 1 calc R
H23B H 0.2599 0.0250 0.0208 0.035 Uiso 1 1 calc R
C24 C 0.2966(2) 0.1513(2) -0.05993(12) 0.0275(5) Uani 1 1 d .
H24A H 0.2374 0.1030 -0.0947 0.033 Uiso 1 1 calc R
H24B H 0.2819 0.2401 -0.0674 0.033 Uiso 1 1 calc R
C25 C 0.4363(2) 0.1278(2) -0.07494(11) 0.0268(4) Uani 1 1 d .
H25A H 0.4541 0.0409 -0.0635 0.032 Uiso 1 1 calc R
H25B H 0.4960 0.1824 -0.0436 0.032 Uiso 1 1 calc R
C26 C 0.4613(2) 0.1525(2) -0.15362(11) 0.0265(4) Uani 1 1 d .
H26A H 0.4371 0.2374 -0.1659 0.032 Uiso 1 1 calc R
H26B H 0.4054 0.0939 -0.1845 0.032 Uiso 1 1 calc R
C27 C 0.6034(2) 0.1387(2) -0.16967(12) 0.0268(4) Uani 1 1 d .
H27A H 0.6311 0.0575 -0.1521 0.032 Uiso 1 1 calc R
H27B H 0.6078 0.1390 -0.2217 0.032 Uiso 1 1 calc R
C28 C 0.6971(2) 0.24203(19) -0.13574(10) 0.0223(4) Uani 1 1 d .
C30 C -0.2977(2) -0.12111(19) 0.47098(12) 0.0279(5) Uani 1 1 d .
C31 C -0.2690(3) -0.2327(2) 0.42498(14) 0.0409(6) Uani 1 1 d .
H31A H -0.2311 -0.2018 0.3820 0.049 Uiso 1 1 calc R
H31B H -0.3504 -0.2797 0.4095 0.049 Uiso 1 1 calc R
C32 C -0.1755(3) -0.3222(2) 0.46460(14) 0.0390(6) Uani 1 1 d .
H32A H -0.1632 -0.3931 0.4330 0.047 Uiso 1 1 calc R
H32B H -0.0912 -0.2778 0.4761 0.047 Uiso 1 1 calc R
C33 C -0.2274(3) -0.3713(2) 0.53400(14) 0.0402(6) Uani 1 1 d .
H33A H -0.2258 -0.3009 0.5679 0.048 Uiso 1 1 calc R
H33B H -0.3180 -0.4003 0.5230 0.048 Uiso 1 1 calc R
C34 C -0.1559(2) -0.4773(2) 0.57151(13) 0.0351(5) Uani 1 1 d .
H34A H -0.0625 -0.4578 0.5735 0.042 Uiso 1 1 calc R
H34B H -0.1754 -0.5552 0.5438 0.042 Uiso 1 1 calc R
C35 C -0.1957(3) -0.4961(2) 0.64814(13) 0.0380(6) Uani 1 1 d .
H35A H -0.1570 -0.4264 0.6784 0.046 Uiso 1 1 calc R
H35B H -0.2898 -0.4929 0.6471 0.046 Uiso 1 1 calc R
C36 C -0.1554(3) -0.6198(2) 0.68244(14) 0.0394(6) Uani 1 1 d .
H36A H -0.0626 -0.6275 0.6794 0.047 Uiso 1 1 calc R
H36B H -0.1708 -0.6182 0.7332 0.047 Uiso 1 1 calc R
C37 C -0.2298(2) -0.7343(2) 0.64603(12) 0.0289(5) Uani 1 1 d .
N1 N -0.32506(17) 0.21964(16) 0.46894(9) 0.0239(4) Uani 1 1 d .
N2 N -0.00351(16) 0.53672(16) 0.15063(8) 0.0217(3) Uani 1 1 d .
N3 N -0.28524(18) 0.47106(18) 0.29784(10) 0.0271(4) Uani 1 1 d D
H3N H -0.346(2) 0.518(2) 0.2922(13) 0.033 Uiso 1 1 d D
N4 N 0.25906(16) 0.61775(15) -0.03227(8) 0.0205(3) Uani 1 1 d .
N5 N 0.59881(17) 0.95041(16) -0.34547(9) 0.0240(4) Uani 1 1 d .
N6 N 0.54902(17) 0.71050(17) -0.17092(9) 0.0249(4) Uani 1 1 d D
H6N H 0.6191(18) 0.676(2) -0.1577(12) 0.030 Uiso 1 1 d D
O1 O 0.22339(13) 0.36462(13) 0.08262(8) 0.0246(3) Uani 1 1 d .
O1W O 0.1448(2) 0.9243(2) -0.24554(13) 0.0687(7) Uani 1 1 d D
H1WA H 0.086(3) 0.954(3) -0.2183(16) 0.082 Uiso 1 1 d D
H1WB H 0.122(3) 0.956(3) -0.2886(11) 0.082 Uiso 1 1 d D
O2 O 0.04707(14) 0.36825(14) 0.00773(8) 0.0285(3) Uani 1 1 d .
O2W O 0.50950(18) 0.39641(18) -0.27187(9) 0.0420(4) Uani 1 1 d D
H2WA H 0.551(3) 0.355(2) -0.3022(12) 0.050 Uiso 1 1 d D
H2WB H 0.556(2) 0.390(3) -0.2320(10) 0.050 Uiso 1 1 d D
O3 O 0.80620(14) 0.21374(13) -0.10506(8) 0.0268(3) Uani 1 1 d .
O3W O -0.0616(2) -0.9419(2) 0.80628(15) 0.0828(8) Uani 1 1 d D
H3WB H -0.05873(6) -0.90791(6) 0.76607(4) 0.099 Uiso 1 1 d D
H3WA H -0.0988 -0.9047 0.8396 0.099 Uiso 1 1 d RD
O4 O 0.66491(6) 0.35576(6) -0.13938(4) 0.0250(3) Uani 1 1 d R
O4W O 0.02729(6) -0.99707(6) 0.61901(4) 0.0782(8) Uani 1 1 d RD
H4WA H -0.0147 -0.9306 0.6294 0.094 Uiso 1 1 d RD
H4WB H 0.0220 -1.0087 0.5734 0.094 Uiso 1 1 d RD
O5 O -0.41393(6) -0.08784(6) 0.47087(4) 0.0296(3) Uani 1 1 d R
O6 O -0.20841(6) -0.06203(6) 0.50924(4) 0.0542(5) Uani 1 1 d R
O7 O -0.35271(6) -0.73127(6) 0.63302(4) 0.0310(3) Uani 1 1 d R
O8 O -0.16962(6) -0.82826(6) 0.63016(4) 0.0442(4) Uani 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
N2 Cd1 N4 171.69(6) . .
N2 Cd1 O2 84.08(6) . 2_565
N4 Cd1 O2 87.63(5) . 2_565
N2 Cd1 O3 92.99(6) . 2_665
N4 Cd1 O3 86.90(5) . 2_665
O2 Cd1 O3 92.07(5) 2_565 2_665
N2 Cd1 O1 91.32(5) . .
N4 Cd1 O1 94.24(5) . .
O2 Cd1 O1 129.21(5) 2_565 .
O3 Cd1 O1 138.71(5) 2_665 .
N2 Cd1 O4 100.93(5) . 2_665
N4 Cd1 O4 85.76(4) . 2_665
O2 Cd1 O4 146.15(4) 2_565 2_665
O3 Cd1 O4 54.46(4) 2_665 2_665
O1 Cd1 O4 84.42(4) . 2_665
N2 Cd1 O2 86.40(5) . .
N4 Cd1 O2 92.05(5) . .
O2 Cd1 O2 76.40(5) 2_565 .
O3 Cd1 O2 168.47(5) 2_665 .
O1 Cd1 O2 52.81(5) . .
O4 Cd1 O2 136.95(4) 2_665 .
N5 Cd2 N1 176.00(6) 1_446 .
N5 Cd2 O5 89.68(5) 1_446 2_456
N1 Cd2 O5 88.68(5) . 2_456
N5 Cd2 O7 93.17(5) 1_446 1_565
N1 Cd2 O7 83.26(5) . 1_565
O5 Cd2 O7 92.2(5) 2_456 1_565
N5 Cd2 O8 89.64(5) 1_446 1_565
N1 Cd2 O8 89.72(5) . 1_565
O5 Cd2 O8 146.4(5) 2_456 1_565
O7 Cd2 O8 54.3(5) 1_565 1_565
N5 Cd2 O5 93.11(5) 1_446 .
N1 Cd2 O5 89.99(5) . .
O5 Cd2 O5 75.0(5) 2_456 .
O7 Cd2 O5 165.7(5) 1_565 .
O8 Cd2 O5 138.6(5) 1_565 .
N5 Cd2 O6 94.68(5) 1_446 .
N1 Cd2 O6 89.21(5) . .
O5 Cd2 O6 127.8(5) 2_456 .
O7 Cd2 O6 139.2(5) 1_565 .
O8 Cd2 O6 85.7(5) 1_565 .
O5 Cd2 O6 52.9(5) . .
N1 C1 C2 123.70(19) . .
C1 C2 C3 119.5(2) . .
N3 C3 C4 125.70(18) . .
N3 C3 C2 117.41(19) . .
C4 C3 C2 116.84(18) . .
C5 C4 C3 119.18(19) . .
N1 C5 C4 124.1(2) . .
N2 C6 C7 124.66(19) . .
C6 C7 C8 118.82(19) . .
N3 C8 C7 124.73(18) . .
N3 C8 C9 118.07(19) . .
C7 C8 C9 117.14(18) . .
C10 C9 C8 119.60(19) . .
N2 C10 C9 123.44(18) . .
N4 C11 C12 124.03(18) . .
C11 C12 C13 118.75(18) . .
N6 C13 C12 125.69(18) . .
N6 C13 C14 116.53(17) . .
C12 C13 C14 117.65(17) . .
C15 C14 C13 119.12(18) . .
N4 C15 C14 123.81(18) . .
N5 C16 C17 123.03(19) . .
C16 C17 C18 119.86(19) . .
N6 C18 C19 125.21(18) . .
N6 C18 C17 117.40(17) . .
C19 C18 C17 117.33(17) . .
C20 C19 C18 118.62(18) . .
N5 C20 C19 124.28(18) . .
O1 C21 O2 120.03(18) . .
O1 C21 C22 119.96(18) . .
O2 C21 C22 119.99(18) . .
C21 C22 C23 112.82(17) . .
C24 C23 C22 112.67(18) . .
C25 C24 C23 114.49(18) . .
C24 C25 C26 112.41(17) . .
C25 C26 C27 113.96(18) . .
C28 C27 C26 113.67(17) . .
O3 C28 O4 121.31(18) . .
O3 C28 C27 119.67(18) . .
O4 C28 C27 119.02(17) . .
O6 C30 O5 119.80(18) . .
O6 C30 C31 120.71(19) . .
O5 C30 C31 119.5(2) . .
C30 C31 C32 113.1(2) . .
C33 C32 C31 111.7(2) . .
C34 C33 C32 116.8(2) . .
C33 C34 C35 111.3(2) . .
C36 C35 C34 114.3(2) . .
C37 C36 C35 112.39(19) . .
O8 C37 O7 121.87(18) . .
O8 C37 C36 119.75(19) . .
O7 C37 C36 118.4(2) . .
O8 C37 Cd2 61.43(9) . 1_545
O7 C37 Cd2 61.32(9) . 1_545
C36 C37 Cd2 170.77(16) . 1_545
C5 N1 C1 116.53(17) . .
C5 N1 Cd2 123.06(14) . .
C1 N1 Cd2 120.41(13) . .
C6 N2 C10 116.29(17) . .
C6 N2 Cd1 121.91(13) . .
C10 N2 Cd1 121.59(13) . .
C8 N3 C3 129.20(18) . .
C11 N4 C15 116.63(17) . .
C11 N4 Cd1 123.94(13) . .
C15 N4 Cd1 118.22(12) . .
C20 N5 C16 116.88(17) . .
C20 N5 Cd2 124.20(13) . 1_664
C16 N5 Cd2 118.91(13) . 1_664
C18 N6 C13 130.61(17) . .
C21 O1 Cd1 95.52(11) . .
C21 O2 Cd1 164.68(14) . 2_565
C21 O2 Cd1 91.60(12) . .
Cd1 O2 Cd1 103.60(5) 2_565 .
C28 O3 Cd1 92.41(12) . 2_665
C28 O4 Cd1 91.54(10) . 2_665
C30 O5 Cd2 160.61(11) . 2_456
C30 O5 Cd2 94.33(11) . .
Cd2 O5 Cd2 105.04(2) 2_456 .
C30 O6 Cd2 92.92(10) . .
C37 O7 Cd2 91.13(11) . 1_545
C37 O8 Cd2 91.54(11) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.2867(16) .
Cd1 N4 2.3066(16) .
Cd1 O2 2.3659(14) 2_565
Cd1 O3 2.4031(15) 2_665
Cd1 O1 2.4165(14) .
Cd1 O4 2.4206(15) 2_665
Cd1 O2 2.4996(15) .
Cd2 N5 2.2885(16) 1_446
Cd2 N1 2.2958(16) .
Cd2 O5 2.3543(16) 2_456
Cd2 O7 2.4074(16) 1_565
Cd2 O8 2.4103(16) 1_565
Cd2 O5 2.4191(16) .
Cd2 O6 2.4589(16) .
C1 N1 1.342(3) .
C1 C2 1.376(3) .
C2 C3 1.398(3) .
C3 N3 1.384(2) .
C3 C4 1.398(3) .
C4 C5 1.378(3) .
C5 N1 1.335(3) .
C6 N2 1.339(3) .
C6 C7 1.376(3) .
C7 C8 1.393(3) .
C8 N3 1.383(2) .
C8 C9 1.405(3) .
C9 C10 1.373(3) .
C10 N2 1.348(3) .
C11 N4 1.341(2) .
C11 C12 1.382(3) .
C12 C13 1.398(3) .
C13 N6 1.391(2) .
C13 C14 1.398(3) .
C14 C15 1.377(3) .
C15 N4 1.344(3) .
C16 N5 1.346(3) .
C16 C17 1.373(3) .
C17 C18 1.404(3) .
C18 N6 1.378(2) .
C18 C19 1.395(3) .
C19 C20 1.382(3) .
C20 N5 1.341(3) .
C21 O1 1.263(2) .
C21 O2 1.263(2) .
C21 C22 1.511(3) .
C22 C23 1.531(3) .
C23 C24 1.531(3) .
C24 C25 1.523(3) .
C25 C26 1.527(3) .
C26 C27 1.533(3) .
C27 C28 1.513(3) .
C28 O3 1.265(2) .
C28 O4 1.267(2) .
C30 O6 1.247(2) .
C30 O5 1.265(2) .
C30 C31 1.510(3) .
C31 C32 1.532(3) .
C32 C33 1.522(3) .
C33 C34 1.516(3) .
C34 C35 1.526(3) .
C35 C36 1.523(3) .
C36 C37 1.518(3) .
C37 O8 1.247(2) .
C37 O7 1.269(2) .
C37 Cd2 2.743(2) 1_545
N5 Cd2 2.2885(16) 1_664
O2 Cd1 2.3658(14) 2_565
O3 Cd1 2.4030(15) 2_665
O4 Cd1 2.4205 2_665
O5 Cd2 2.3543 2_456
O7 Cd2 2.4074 1_545
O8 Cd2 2.4103 1_545
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
N3 H3N O2W 0.824(16) 1.960(17) 2.774(2) 170(2) 2_565
N6 H6N O1 0.847(16) 2.105(18) 2.889(2) 154(2) 2_665
O1W H1WA O3W 0.893(17) 2.01(2) 2.849(3) 157(3) 1_574
O1W H1WB O4W 0.884(17) 1.98(2) 2.842(2) 165(3) 1_574
O2W H2WA O7 0.864(16) 1.888(17) 2.7520(18) 178(3) 1_664
O2W H2WB O4 0.850(16) 2.013(17) 2.8599(19) 174(3) .
O3W H3WA O3 0.86 1.97 2.807(3) 164.4 1_446
O4W H4WA O8 0.88 1.98 2.795 155.0 .
O4W H4WB O6 0.85 2.59 3.070 117.0 1_545
O4W H4WB O6 0.85 2.64 3.1965(14) 124.0 2_546
