#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:03:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502206.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_4502206
loop_
_publ_author_name
'Huang, Kun-Lin'
'Liu, Xi'
'Li, Ji-Kun'
'Ding, Yan-Wei'
'Chen, Xin'
'Zhang, Ming-Xing'
'Xu, Xiao-Bo'
'Song, Xiao-Jun'
_publ_section_title
;
 Three-Dimensional Metal(II)−Organic Coordination Polymers from
 Binuclear, Trinuclear, and Polynuclear Clusters Bridged
 byp-Benzenediacrylates: Syntheses, Topologies, Photosensitive Properties,
 and Hydrogen Uptake
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1508
_journal_paper_doi               10.1021/cg900579s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C48 H34 Cd2 N4 O9'
_chemical_formula_weight         1035.61
_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                90.00
_cell_angle_beta                 101.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0351(10)
_cell_length_b                   23.458(2)
_cell_length_c                   15.7276(16)
_cell_measurement_temperature    298(2)
_cell_volume                     3985.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20003
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.626
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0348
_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)+(0.0350P)²+8.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5580
_reflns_number_total             7023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900579s_si_002.cif
_cod_data_source_block           '[Cd2(pbda)2(phen)2](H2O)'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502206
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 0.34451(3) 0.237011(12) 0.636882(19) 0.02752(9) Uani 1 1 d .
Cd2 Cd 0.13967(3) 0.213540(15) 0.40448(3) 0.05080(13) Uani 1 1 d .
N1 N 0.4949(3) 0.17058(14) 0.6002(2) 0.0343(8) Uani 1 1 d .
N2 N 0.5335(3) 0.23359(14) 0.7498(2) 0.0346(8) Uani 1 1 d .
N3 N -0.0056(3) 0.23045(15) 0.2750(3) 0.0426(9) Uani 1 1 d .
N4 N -0.0363(3) 0.15022(15) 0.3934(2) 0.0404(9) Uani 1 1 d .
O1 O 0.3969(3) 0.31000(11) 0.56145(18) 0.0348(7) Uani 1 1 d .
O2 O 0.3375(2) 0.24977(11) 0.45208(18) 0.0329(6) Uani 1 1 d .
O3 O 0.2364(2) 0.14539(10) 0.34258(17) 0.0305(6) Uani 1 1 d .
O4 O 0.2701(3) 0.21094(10) 0.24786(18) 0.0313(6) Uani 1 1 d .
O5 O 0.1345(3) 0.25080(11) 0.54346(19) 0.0352(7) Uani 1 1 d .
O6 O 0.0725(3) 0.30874(13) 0.4331(2) 0.0510(9) Uani 1 1 d .
O7 O 0.2601(3) 0.16477(11) 0.6920(2) 0.0393(7) Uani 1 1 d .
O8 O 0.2131(4) 0.12732(14) 0.5594(2) 0.0624(10) Uani 1 1 d .
O9 O 0.2062(4) 0.04192(13) 0.4359(2) 0.0667(11) Uani 1 1 d .
H9A H 0.2148 0.0659 0.3971 0.080 Uiso 1 1 d R
H9B H 0.2059 0.0602 0.4825 0.080 Uiso 1 1 d R
C1 C 0.3777(3) 0.29716(15) 0.4822(3) 0.0257(8) Uani 1 1 d .
C2 C 0.4080(4) 0.34017(16) 0.4196(3) 0.0304(9) Uani 1 1 d .
H2 H 0.3818 0.3337 0.3604 0.036 Uiso 1 1 calc R
C3 C 0.4713(4) 0.38724(17) 0.4460(3) 0.0334(9) Uani 1 1 d .
H3 H 0.4929 0.3927 0.5057 0.040 Uiso 1 1 calc R
C4 C 0.5111(4) 0.43167(16) 0.3920(3) 0.0304(9) Uani 1 1 d .
C5 C 0.5877(4) 0.47546(18) 0.4328(3) 0.0412(11) Uani 1 1 d .
H5 H 0.6117 0.4756 0.4931 0.049 Uiso 1 1 calc R
C6 C 0.4767(4) 0.43282(16) 0.3021(3) 0.0306(9) Uani 1 1 d .
H6 H 0.4252 0.4045 0.2733 0.037 Uiso 1 1 calc R
C7 C 0.2763(3) 0.16101(15) 0.2757(2) 0.0260(8) Uani 1 1 d .
C8 C 0.3310(4) 0.11684(16) 0.2268(3) 0.0306(9) Uani 1 1 d .
H8 H 0.3447 0.1266 0.1722 0.037 Uiso 1 1 calc R
C9 C 0.3618(4) 0.06448(16) 0.2557(3) 0.0313(9) Uani 1 1 d .
H9 H 0.3546 0.0557 0.3121 0.038 Uiso 1 1 calc R
C10 C 0.4063(4) 0.01948(16) 0.2046(3) 0.0290(9) Uani 1 1 d .
C11 C 0.4819(4) -0.02443(16) 0.2450(3) 0.0312(9) Uani 1 1 d .
H11 H 0.5049 -0.0249 0.3053 0.037 Uiso 1 1 calc R
C12 C 0.3718(4) 0.01827(18) 0.1144(3) 0.0408(11) Uani 1 1 d .
H12 H 0.3207 0.0468 0.0857 0.049 Uiso 1 1 calc R
C13 C 0.0914(3) 0.29836(17) 0.5123(3) 0.0313(9) Uani 1 1 d .
C14 C 0.0636(4) 0.34233(17) 0.5742(3) 0.0338(9) Uani 1 1 d .
H14 H 0.0859 0.3352 0.6335 0.041 Uiso 1 1 calc R
C15 C 0.0083(4) 0.39107(17) 0.5477(3) 0.0381(10) Uani 1 1 d .
H15 H -0.0098 0.3971 0.4880 0.046 Uiso 1 1 calc R
C16 C -0.0277(4) 0.43665(17) 0.6008(3) 0.0355(10) Uani 1 1 d .
C17 C 0.0104(4) 0.43979(17) 0.6908(3) 0.0346(10) Uani 1 1 d .
H17 H 0.0617 0.4115 0.7199 0.042 Uiso 1 1 calc R
C18 C -0.0264(4) 0.48372(16) 0.7372(3) 0.0351(10) Uani 1 1 d .
H18 H 0.0004 0.4848 0.7972 0.042 Uiso 1 1 calc R
C19 C -0.1040(4) 0.52705(16) 0.6952(3) 0.0349(10) Uani 1 1 d .
C20 C -0.1397(4) 0.5246(2) 0.6059(3) 0.0496(12) Uani 1 1 d .
H20 H -0.1890 0.5535 0.5766 0.060 Uiso 1 1 calc R
C21 C -0.1035(5) 0.48028(19) 0.5594(3) 0.0493(12) Uani 1 1 d .
H21 H -0.1300 0.4794 0.4993 0.059 Uiso 1 1 calc R
C22 C 0.2127(4) 0.12648(17) 0.6386(3) 0.0394(11) Uani 1 1 d .
C23 C 0.1518(4) 0.07824(17) 0.6750(3) 0.0408(11) Uani 1 1 d .
H23 H 0.1131 0.0501 0.6374 0.049 Uiso 1 1 calc R
C24 C -0.1505(4) 0.57386(17) 0.7417(3) 0.0398(11) Uani 1 1 d .
H24 H -0.1837 0.6047 0.7076 0.048 Uiso 1 1 calc R
C25 C 0.4755(4) 0.13919(19) 0.5285(3) 0.0451(11) Uani 1 1 d .
H25 H 0.4085 0.1481 0.4843 0.054 Uiso 1 1 calc R
C26 C 0.5510(5) 0.0933(2) 0.5162(4) 0.0542(13) Uani 1 1 d .
H26 H 0.5336 0.0720 0.4654 0.065 Uiso 1 1 calc R
C27 C 0.6507(5) 0.0804(2) 0.5802(4) 0.0548(14) Uani 1 1 d .
H27 H 0.7015 0.0498 0.5735 0.066 Uiso 1 1 calc R
C28 C 0.6761(4) 0.11338(19) 0.6557(3) 0.0451(12) Uani 1 1 d .
C29 C 0.5942(4) 0.15838(17) 0.6639(3) 0.0346(10) Uani 1 1 d .
C30 C 0.6160(4) 0.19186(17) 0.7418(3) 0.0341(9) Uani 1 1 d .
C31 C 0.7225(4) 0.1817(2) 0.8070(3) 0.0446(11) Uani 1 1 d .
C32 C 0.7425(5) 0.2171(2) 0.8799(3) 0.0564(14) Uani 1 1 d .
H32 H 0.8114 0.2115 0.9243 0.068 Uiso 1 1 calc R
C33 C 0.6619(5) 0.2592(2) 0.8859(3) 0.0538(13) Uani 1 1 d .
H33 H 0.6763 0.2838 0.9332 0.065 Uiso 1 1 calc R
C34 C 0.5566(4) 0.2656(2) 0.8203(3) 0.0446(11) Uani 1 1 d .
H34 H 0.4999 0.2938 0.8266 0.053 Uiso 1 1 calc R
C35 C 0.7806(5) 0.1031(2) 0.7245(4) 0.0574(14) Uani 1 1 d .
H35 H 0.8338 0.0730 0.7196 0.069 Uiso 1 1 calc R
C36 C 0.8033(4) 0.1356(2) 0.7957(4) 0.0594(15) Uani 1 1 d .
H36 H 0.8728 0.1283 0.8388 0.071 Uiso 1 1 calc R
C37 C 0.0067(6) 0.2716(2) 0.2205(5) 0.0722(19) Uani 1 1 d .
H37 H 0.0756 0.2953 0.2334 0.087 Uiso 1 1 calc R
C38 C -0.0794(9) 0.2806(3) 0.1448(5) 0.093(2) Uani 1 1 d U
H38 H -0.0680 0.3103 0.1079 0.112 Uiso 1 1 calc R
C39 C -0.1787(8) 0.2473(3) 0.1240(4) 0.087(2) Uani 1 1 d U
H39 H -0.2366 0.2537 0.0731 0.104 Uiso 1 1 calc R
C40 C -0.1958(5) 0.2019(3) 0.1803(3) 0.0602(15) Uani 1 1 d .
C41 C -0.1058(4) 0.19601(18) 0.2557(3) 0.0356(10) Uani 1 1 d .
C42 C -0.1199(4) 0.15323(17) 0.3180(3) 0.0335(9) Uani 1 1 d .
C43 C -0.2220(5) 0.1155(2) 0.2986(4) 0.0566(15) Uani 1 1 d .
C44 C -0.2326(7) 0.0742(3) 0.3600(6) 0.089(2) Uani 1 1 d .
H44 H -0.2980 0.0485 0.3490 0.107 Uiso 1 1 calc R
C45 C -0.1498(8) 0.0712(3) 0.4344(6) 0.090(3) Uani 1 1 d .
H45 H -0.1568 0.0434 0.4753 0.108 Uiso 1 1 calc R
C46 C -0.0530(6) 0.1099(2) 0.4501(4) 0.0666(17) Uani 1 1 d .
H46 H 0.0032 0.1078 0.5028 0.080 Uiso 1 1 calc R
C47 C -0.2973(6) 0.1633(4) 0.1632(5) 0.094(3) Uani 1 1 d .
H47 H -0.3569 0.1671 0.1124 0.113 Uiso 1 1 calc R
C48 C -0.3081(5) 0.1222(3) 0.2184(6) 0.088(2) Uani 1 1 d .
H48 H -0.3739 0.0968 0.2045 0.106 Uiso 1 1 calc 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
O7 Cd1 O1 168.97(11) . .
O7 Cd1 O4 82.55(10) . 4_566
O1 Cd1 O4 99.23(9) . 4_566
O7 Cd1 N1 87.94(11) . .
O1 Cd1 N1 95.89(11) . .
O4 Cd1 N1 147.95(11) 4_566 .
O7 Cd1 N2 93.19(11) . .
O1 Cd1 N2 97.83(11) . .
O4 Cd1 N2 81.77(11) 4_566 .
N1 Cd1 N2 68.24(12) . .
O7 Cd1 O5 85.10(10) . .
O1 Cd1 O5 84.13(10) . .
O4 Cd1 O5 87.03(9) 4_566 .
N1 Cd1 O5 122.67(10) . .
N2 Cd1 O5 168.79(10) . .
O3 Cd2 O2 84.36(9) . .
O3 Cd2 N3 92.58(11) . .
O2 Cd2 N3 130.35(11) . .
O3 Cd2 O5 139.91(10) . .
O2 Cd2 O5 76.40(10) . .
N3 Cd2 O5 126.61(11) . .
O3 Cd2 N4 88.69(10) . .
O2 Cd2 N4 159.31(11) . .
N3 Cd2 N4 69.29(12) . .
O5 Cd2 N4 97.08(11) . .
O3 Cd2 O6 157.61(11) . .
O2 Cd2 O6 84.58(10) . .
N3 Cd2 O6 79.95(11) . .
O5 Cd2 O6 54.68(10) . .
N4 Cd2 O6 107.92(12) . .
C25 N1 C29 118.5(4) . .
C25 N1 Cd1 123.9(3) . .
C29 N1 Cd1 116.6(3) . .
C34 N2 C30 117.9(4) . .
C34 N2 Cd1 125.5(3) . .
C30 N2 Cd1 116.3(3) . .
C37 N3 C41 118.7(5) . .
C37 N3 Cd2 123.0(4) . .
C41 N3 Cd2 118.3(3) . .
C46 N4 C42 117.4(5) . .
C46 N4 Cd2 127.1(4) . .
C42 N4 Cd2 115.3(3) . .
C1 O1 Cd1 109.5(2) . .
C1 O2 Cd2 133.1(2) . .
C7 O3 Cd2 115.3(2) . .
C7 O4 Cd1 136.8(2) . 4_565
C13 O5 Cd2 92.6(2) . .
C13 O5 Cd1 124.7(2) . .
Cd2 O5 Cd1 107.53(10) . .
C13 O6 Cd2 90.6(2) . .
C22 O7 Cd1 115.9(3) . .
H9A O9 H9B 107.8 . .
O2 C1 O1 124.2(3) . .
O2 C1 C2 117.4(3) . .
O1 C1 C2 118.4(3) . .
C3 C2 C1 122.1(4) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 127.7(4) . .
C2 C3 H3 116.2 . .
C4 C3 H3 116.2 . .
C6 C4 C5 117.9(4) . .
C6 C4 C3 123.5(4) . .
C5 C4 C3 118.7(4) . .
C12 C5 C4 121.3(4) 2_655 .
C12 C5 H5 119.4 2_655 .
C4 C5 H5 119.4 . .
C11 C6 C4 120.7(4) 2_655 .
C11 C6 H6 119.7 2_655 .
C4 C6 H6 119.7 . .
O4 C7 O3 123.8(3) . .
O4 C7 C8 118.1(3) . .
O3 C7 C8 118.1(3) . .
C9 C8 C7 124.6(4) . .
C9 C8 H8 117.7 . .
C7 C8 H8 117.7 . .
C8 C9 C10 124.6(4) . .
C8 C9 H9 117.7 . .
C10 C9 H9 117.7 . .
C12 C10 C11 117.6(3) . .
C12 C10 C9 121.2(4) . .
C11 C10 C9 121.1(4) . .
C6 C11 C10 121.7(4) 2_645 .
C6 C11 H11 119.2 2_645 .
C10 C11 H11 119.2 . .
C5 C12 C10 120.9(4) 2_645 .
C5 C12 H12 119.6 2_645 .
C10 C12 H12 119.6 . .
O6 C13 O5 122.1(4) . .
O6 C13 C14 120.2(4) . .
O5 C13 C14 117.7(4) . .
C15 C14 C13 122.4(4) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C14 C15 C16 127.9(4) . .
C14 C15 H15 116.0 . .
C16 C15 H15 116.0 . .
C17 C16 C21 117.6(4) . .
C17 C16 C15 123.9(4) . .
C21 C16 C15 118.4(4) . .
C18 C17 C16 121.3(4) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 120.8(4) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 117.9(4) . .
C20 C19 C24 118.8(4) . .
C18 C19 C24 123.3(4) . .
C21 C20 C19 121.2(4) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C16 121.1(4) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
O8 C22 O7 124.4(4) . .
O8 C22 C23 119.3(4) . .
O7 C22 C23 116.2(4) . .
C24 C23 C22 122.6(4) 2_546 .
C24 C23 H23 118.7 2_546 .
C22 C23 H23 118.7 . .
C23 C24 C19 129.0(4) 2_556 .
C23 C24 H24 115.5 2_556 .
C19 C24 H24 115.5 . .
N1 C25 C26 123.2(5) . .
N1 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C27 C26 C25 118.9(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.7(4) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 118.1(4) . .
C27 C28 C35 122.7(5) . .
C29 C28 C35 119.2(5) . .
N1 C29 C28 121.7(4) . .
N1 C29 C30 119.0(4) . .
C28 C29 C30 119.3(4) . .
N2 C30 C31 121.8(4) . .
N2 C30 C29 118.3(4) . .
C31 C30 C29 119.8(4) . .
C32 C31 C30 117.7(4) . .
C32 C31 C36 123.4(5) . .
C30 C31 C36 118.9(5) . .
C33 C32 C31 119.8(4) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 119.4(5) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
N2 C34 C33 123.2(4) . .
N2 C34 H34 118.4 . .
C33 C34 H34 118.4 . .
C36 C35 C28 121.4(5) . .
C36 C35 H35 119.3 . .
C28 C35 H35 119.3 . .
C35 C36 C31 121.3(5) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
N3 C37 C38 122.0(6) . .
N3 C37 H37 119.0 . .
C38 C37 H37 119.0 . .
C39 C38 C37 120.6(6) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 119.6(6) . .
C38 C39 H39 120.2 . .
C40 C39 H39 120.2 . .
C41 C40 C47 119.7(6) . .
C41 C40 C39 116.3(6) . .
C47 C40 C39 124.0(6) . .
N3 C41 C40 122.8(5) . .
N3 C41 C42 117.5(4) . .
C40 C41 C42 119.6(4) . .
N4 C42 C43 122.0(4) . .
N4 C42 C41 119.2(4) . .
C43 C42 C41 118.9(4) . .
C44 C43 C42 117.5(6) . .
C44 C43 C48 123.8(6) . .
C42 C43 C48 118.7(6) . .
C45 C44 C43 120.5(6) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 119.2(6) . .
C44 C45 H45 120.4 . .
C46 C45 H45 120.4 . .
N4 C46 C45 123.4(6) . .
N4 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
C48 C47 C40 121.0(6) . .
C48 C47 H47 119.5 . .
C40 C47 H47 119.5 . .
C47 C48 C43 122.0(6) . .
C47 C48 H48 119.0 . .
C43 C48 H48 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.196(3) .
Cd1 O1 2.226(3) .
Cd1 O4 2.407(3) 4_566
Cd1 N1 2.430(3) .
Cd1 N2 2.449(3) .
Cd1 O5 2.500(3) .
Cd2 O3 2.251(2) .
Cd2 O2 2.320(3) .
Cd2 N3 2.355(4) .
Cd2 O5 2.366(3) .
Cd2 N4 2.422(4) .
Cd2 O6 2.424(3) .
N1 C25 1.327(6) .
N1 C29 1.357(5) .
N2 C34 1.321(6) .
N2 C30 1.360(5) .
N3 C37 1.316(6) .
N3 C41 1.353(5) .
N4 C46 1.338(6) .
N4 C42 1.347(5) .
O1 C1 1.258(5) .
O2 C1 1.253(4) .
O3 C7 1.274(4) .
O4 C7 1.248(4) .
O4 Cd1 2.407(3) 4_565
O5 C13 1.271(5) .
O6 C13 1.243(5) .
O7 C22 1.267(5) .
O8 C22 1.247(6) .
O9 H9A 0.8502 .
O9 H9B 0.8500 .
C1 C2 1.494(5) .
C2 C3 1.327(5) .
C2 H2 0.9300 .
C3 C4 1.467(5) .
C3 H3 0.9300 .
C4 C6 1.388(6) .
C4 C5 1.400(6) .
C5 C12 1.377(6) 2_655
C5 H5 0.9300 .
C6 C11 1.379(5) 2_655
C6 H6 0.9300 .
C7 C8 1.490(5) .
C8 C9 1.329(5) .
C8 H8 0.9300 .
C9 C10 1.471(5) .
C9 H9 0.9300 .
C10 C12 1.392(6) .
C10 C11 1.394(5) .
C11 C6 1.379(5) 2_645
C11 H11 0.9300 .
C12 C5 1.377(6) 2_645
C12 H12 0.9300 .
C13 C14 1.493(5) .
C14 C15 1.322(6) .
C14 H14 0.9300 .
C15 C16 1.461(6) .
C15 H15 0.9300 .
C16 C17 1.393(6) .
C16 C21 1.397(6) .
C17 C18 1.371(6) .
C17 H17 0.9300 .
C18 C19 1.404(6) .
C18 H18 0.9300 .
C19 C20 1.381(6) .
C19 C24 1.469(6) .
C20 C21 1.377(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.489(6) .
C23 C24 1.316(6) 2_546
C23 H23 0.9300 .
C24 C23 1.316(6) 2_556
C24 H24 0.9300 .
C25 C26 1.398(6) .
C25 H25 0.9300 .
C26 C27 1.365(7) .
C26 H26 0.9300 .
C27 C28 1.397(7) .
C27 H27 0.9300 .
C28 C29 1.413(6) .
C28 C35 1.433(7) .
C29 C30 1.433(6) .
C30 C31 1.414(6) .
C31 C32 1.396(7) .
C31 C36 1.435(7) .
C32 C33 1.346(7) .
C32 H32 0.9300 .
C33 C34 1.396(6) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.336(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.380(10) .
C37 H37 0.9300 .
C38 C39 1.331(10) .
C38 H38 0.9300 .
C39 C40 1.422(9) .
C39 H39 0.9300 .
C40 C41 1.390(7) .
C40 C47 1.422(10) .
C41 C42 1.434(6) .
C42 C43 1.416(6) .
C43 C44 1.389(9) .
C43 C48 1.426(9) .
C44 C45 1.332(10) .
C44 H44 0.9300 .
C45 C46 1.385(9) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.319(10) .
C47 H47 0.9300 .
C48 H48 0.9300 .
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
O9 H9A O3 0.85 2.09 2.891(4) 157.8
O9 H9B O8 0.85 1.98 2.781(5) 157.4
