#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502523.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_4502523
loop_
_publ_author_name
'Bai, Hong-Ye'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
Hua-Wu,
'Ma, Ji-Cheng'
_publ_section_title
;
 Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination
 Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              995
_journal_paper_doi               10.1021/cg901332m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C64 H48 Cd7 N16 O26, 8(H2 O)'
_chemical_formula_sum            'C64 H64 Cd7 N16 O34'
_chemical_formula_weight         2388.11
_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                96.623(5)
_cell_angle_beta                 92.474(5)
_cell_angle_gamma                102.015(5)
_cell_formula_units_Z            1
_cell_length_a                   7.509(5)
_cell_length_b                   11.881(5)
_cell_length_c                   20.942(5)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.1
_cell_volume                     1810.9(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                4364
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901332m_si_002.cif
_cod_data_source_block           Compound-12
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4502523
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 0.0000 0.0000 0.0000 0.01320(11) Uani 1 2 d S
Cd2 Cd 0.34831(4) 0.14636(3) -0.095780(15) 0.01721(9) Uani 1 1 d .
Cd3 Cd 0.25120(4) -0.01980(3) -0.478117(15) 0.01707(9) Uani 1 1 d .
Cd4 Cd -0.39373(4) -0.17181(3) -0.084649(15) 0.01465(8) Uani 1 1 d .
C1 C 1.0300(6) 0.2754(4) -0.14286(19) 0.0201(11) Uani 1 1 d .
H1 H 0.9454 0.2062 -0.1421 0.024 Uiso 1 1 calc R
C2 C 1.2781(6) 0.4022(4) -0.1354(2) 0.0318(13) Uani 1 1 d .
H2 H 1.4007 0.4385 -0.1280 0.038 Uiso 1 1 calc R
C3 C 1.1455(6) 0.4544(4) -0.1545(2) 0.0259(12) Uani 1 1 d .
H3 H 1.1596 0.5308 -0.1630 0.031 Uiso 1 1 calc R
C4 C 0.7999(5) 0.3801(4) -0.17998(19) 0.0206(11) Uani 1 1 d .
H4A H 0.7752 0.4516 -0.1586 0.025 Uiso 1 1 calc R
H4B H 0.7147 0.3164 -0.1656 0.025 Uiso 1 1 calc R
C5 C 0.7612(6) 0.3768(4) -0.25423(19) 0.0183(11) Uani 1 1 d .
C6 C 0.8867(6) 0.3033(4) -0.2872(2) 0.0312(12) Uani 1 1 d U
H6A H 1.0118 0.3406 -0.2727 0.037 Uiso 1 1 calc R
H6B H 0.8616 0.2284 -0.2714 0.037 Uiso 1 1 calc R
C7 C 0.9633(7) 0.3521(4) -0.4000(2) 0.0375(14) Uani 1 1 d .
H7 H 1.0315 0.4276 -0.3905 0.045 Uiso 1 1 calc R
C8 C 0.9296(6) 0.2893(4) -0.4578(2) 0.0343(13) Uani 1 1 d .
H8 H 0.9697 0.3153 -0.4960 0.041 Uiso 1 1 calc R
C9 C 0.7991(6) 0.1813(4) -0.3922(2) 0.0282(12) Uani 1 1 d .
H9 H 0.7323 0.1179 -0.3753 0.034 Uiso 1 1 calc R
C10 C 0.8044(6) 0.5003(4) -0.2742(2) 0.0214(11) Uani 1 1 d .
H10A H 0.9315 0.5352 -0.2616 0.026 Uiso 1 1 calc R
H10B H 0.7890 0.4942 -0.3208 0.026 Uiso 1 1 calc R
C11 C 0.5308(6) 0.5949(4) -0.2725(2) 0.0288(12) Uani 1 1 d .
H11 H 0.4733 0.5614 -0.3124 0.035 Uiso 1 1 calc R
C12 C 0.7235(6) 0.6439(4) -0.1887(2) 0.0228(11) Uani 1 1 d .
H12 H 0.8254 0.6489 -0.1608 0.027 Uiso 1 1 calc R
C13 C 0.4710(6) 0.6698(4) -0.2293(2) 0.0285(12) Uani 1 1 d .
H13 H 0.3640 0.6966 -0.2344 0.034 Uiso 1 1 calc R
C14 C 0.3901(6) 0.1671(4) -0.3520(2) 0.0256(12) Uani 1 1 d .
H14 H 0.3731 0.1084 -0.3256 0.031 Uiso 1 1 calc R
C15 C 0.3817(6) 0.2601(4) -0.4329(2) 0.0292(12) Uani 1 1 d .
H15 H 0.3556 0.2772 -0.4740 0.035 Uiso 1 1 calc R
C16 C 0.4750(6) 0.3360(4) -0.3853(2) 0.0296(12) Uani 1 1 d .
H16 H 0.5269 0.4136 -0.3873 0.036 Uiso 1 1 calc R
C17 C 0.5558(5) 0.3196(4) -0.26629(19) 0.0227(11) Uani 1 1 d .
H17A H 0.5317 0.2544 -0.2416 0.027 Uiso 1 1 calc R
H17B H 0.4877 0.3753 -0.2484 0.027 Uiso 1 1 calc R
C18 C -0.4380(5) -0.1314(4) -0.4092(2) 0.0169(10) Uani 1 1 d .
C19 C -0.3314(5) -0.0928(4) -0.34478(19) 0.0142(10) Uani 1 1 d .
C20 C -0.1422(5) -0.0833(3) -0.33708(19) 0.0154(10) Uani 1 1 d .
C21 C -0.0604(5) -0.0605(4) -0.2752(2) 0.0172(11) Uani 1 1 d .
H21 H 0.0635 -0.0596 -0.2695 0.021 Uiso 1 1 calc R
C22 C -0.1551(5) -0.0390(3) -0.22112(19) 0.0125(10) Uani 1 1 d .
C23 C -0.3416(5) -0.0365(3) -0.22932(19) 0.0127(10) Uani 1 1 d .
C24 C -0.4266(5) -0.0672(3) -0.29177(19) 0.0139(10) Uani 1 1 d .
H24 H -0.5511 -0.0704 -0.2977 0.017 Uiso 1 1 calc R
C25 C -0.4498(5) 0.0081(4) -0.17712(19) 0.0131(10) Uani 1 1 d .
C26 C -0.0473(6) -0.0156(4) -0.1567(2) 0.0166(10) Uani 1 1 d .
C27 C -0.0237(6) -0.0857(4) -0.3934(2) 0.0194(11) Uani 1 1 d .
C28 C -0.3115(6) 0.3051(4) -0.0058(2) 0.0178(11) Uani 1 1 d .
C29 C -0.1453(5) 0.4032(3) -0.00378(18) 0.0094(9) Uani 1 1 d .
C30 C 0.0337(5) 0.3908(4) 0.00888(19) 0.0125(10) Uani 1 1 d .
C31 C 0.1757(5) 0.4891(4) 0.01210(19) 0.0137(10) Uani 1 1 d .
H31 H 0.2949 0.4813 0.0202 0.016 Uiso 1 1 calc R
C32 C 0.0826(6) 0.2763(4) 0.0141(2) 0.0158(10) Uani 1 1 d .
O1 O -0.0822(4) -0.0725(3) -0.44740(14) 0.0263(8) Uani 1 1 d .
O2 O 0.1399(4) -0.0956(3) -0.38153(13) 0.0267(8) Uani 1 1 d .
O3 O -0.4957(4) -0.2370(3) -0.42244(15) 0.0368(9) Uani 1 1 d .
O4 O -0.4682(4) -0.0531(3) -0.44219(14) 0.0223(7) Uani 1 1 d .
O5 O 0.1198(4) 0.0206(3) -0.15708(13) 0.0301(9) Uani 1 1 d .
O6 O -0.1315(4) -0.0346(3) -0.10693(13) 0.0232(8) Uani 1 1 d .
O7 O -0.4680(4) 0.1105(3) -0.17855(14) 0.0275(8) Uani 1 1 d .
O8 O -0.5244(4) -0.0528(3) -0.13706(14) 0.0268(8) Uani 1 1 d .
O9 O -0.4062(4) 0.2818(3) -0.05728(14) 0.0286(8) Uani 1 1 d .
O10 O -0.3452(4) 0.2612(3) 0.04583(15) 0.0285(8) Uani 1 1 d .
O11 O 0.2398(4) 0.2827(3) 0.03843(18) 0.0433(10) Uani 1 1 d .
O12 O -0.0294(4) 0.1852(2) -0.00632(14) 0.0261(8) Uani 1 1 d .
N1 N 1.2083(5) 0.2883(3) -0.12832(17) 0.0234(9) Uani 1 1 d .
N2 N 0.9857(5) 0.3726(3) -0.15871(16) 0.0211(9) Uani 1 1 d .
N3 N 0.6922(4) 0.5778(3) -0.24647(17) 0.0202(9) Uani 1 1 d .
N4 N 0.5952(5) 0.6997(3) -0.17647(17) 0.0236(9) Uani 1 1 d .
N5 N 0.3296(5) 0.1531(3) -0.41279(17) 0.0241(9) Uani 1 1 d .
N6 N 0.4801(5) 0.2775(3) -0.33242(16) 0.0211(9) Uani 1 1 d .
N7 N 0.8288(5) 0.1823(3) -0.45321(17) 0.0224(9) Uani 1 1 d .
N8 N 0.8764(5) 0.2826(3) -0.35695(16) 0.0241(9) Uani 1 1 d .
O1W O 0.8712(5) 0.2534(3) 0.15336(19) 0.0498(11) Uani 1 1 d D
H1C H 0.849(8) 0.185(3) 0.161(3) 0.075 Uiso 1 1 d D
H1D H 0.815(7) 0.263(4) 0.1157(18) 0.075 Uiso 1 1 d D
O2W O 0.7479(6) 0.6011(4) 0.5829(2) 0.0643(13) Uani 1 1 d D
H2C H 0.669(6) 0.641(5) 0.582(3) 0.097 Uiso 1 1 d D
H2D H 0.845(5) 0.641(5) 0.600(3) 0.097 Uiso 1 1 d D
O3W O 0.2985(7) 0.5372(4) -0.4598(3) 0.0902(17) Uani 1 1 d D
H3C H 0.384(8) 0.534(7) -0.431(3) 0.135 Uiso 1 1 d D
H3D H 0.338(10) 0.597(5) -0.479(3) 0.135 Uiso 1 1 d D
O4W O 0.1104(6) -0.3421(4) -0.3625(3) 0.0847(15) Uani 1 1 d D
H4C H 0.141(10) -0.267(2) -0.361(4) 0.127 Uiso 1 1 d D
H4D H 0.200(8) -0.369(6) -0.381(4) 0.127 Uiso 1 1 d D
O13 O 0.3045(4) 0.0526(2) -0.01155(13) 0.0157(7) Uani 1 1 d D
H13A H 0.339(5) -0.012(2) -0.019(2) 0.023 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'
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'
N N 0.0061 0.0033 '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
O13 Cd1 O13 180.00(14) . 2
O13 Cd1 O12 89.60(10) . 2
O13 Cd1 O12 90.40(10) 2 2
O13 Cd1 O12 90.40(10) . .
O13 Cd1 O12 89.60(10) 2 .
O12 Cd1 O12 180.0(2) 2 .
O13 Cd1 O6 103.87(10) . .
O13 Cd1 O6 76.13(10) 2 .
O12 Cd1 O6 96.16(11) 2 .
O12 Cd1 O6 83.84(11) . .
O13 Cd1 O6 76.13(10) . 2
O13 Cd1 O6 103.87(10) 2 2
O12 Cd1 O6 83.84(11) 2 2
O12 Cd1 O6 96.16(11) . 2
O6 Cd1 O6 180.00(15) . 2
O13 Cd2 O9 99.31(11) . 1_655
O13 Cd2 O5 93.28(11) . .
O9 Cd2 O5 166.76(11) 1_655 .
O13 Cd2 N1 129.42(12) . 1_455
O9 Cd2 N1 90.10(13) 1_655 1_455
O5 Cd2 N1 84.98(13) . 1_455
O13 Cd2 O7 126.33(11) . 1_655
O9 Cd2 O7 83.20(11) 1_655 1_655
O5 Cd2 O7 86.07(11) . 1_655
N1 Cd2 O7 104.03(12) 1_455 1_655
N7 Cd3 N5 176.45(14) 2_654 .
N7 Cd3 O4 95.90(12) 2_654 1_655
N5 Cd3 O4 86.28(12) . 1_655
N7 Cd3 O2 98.69(12) 2_654 .
N5 Cd3 O2 84.26(12) . .
O4 Cd3 O2 85.36(10) 1_655 .
N7 Cd3 O1 87.58(12) 2_654 2_554
N5 Cd3 O1 89.09(12) . 2_554
O4 Cd3 O1 147.71(10) 1_655 2_554
O2 Cd3 O1 125.94(10) . 2_554
N7 Cd3 O4 86.46(12) 2_654 2_554
N5 Cd3 O4 91.43(12) . 2_554
O4 Cd3 O4 74.63(12) 1_655 2_554
O2 Cd3 O4 159.77(9) . 2_554
O1 Cd3 O4 73.57(10) 2_554 2_554
N7 Cd3 O1 83.97(11) 2_654 .
N5 Cd3 O1 96.38(11) . .
O4 Cd3 O1 136.56(11) 1_655 .
O2 Cd3 O1 52.09(9) . .
O1 Cd3 O1 75.71(11) 2_554 .
O4 Cd3 O1 148.13(9) 2_554 .
O11 Cd4 O8 174.05(12) 2 .
O11 Cd4 O10 90.90(13) 2 2_455
O8 Cd4 O10 94.95(12) . 2_455
O11 Cd4 N4 85.74(14) 2 1_445
O8 Cd4 N4 92.44(13) . 1_445
O10 Cd4 N4 97.43(12) 2_455 1_445
O11 Cd4 O13 81.85(12) 2 2
O8 Cd4 O13 98.96(11) . 2
O10 Cd4 O13 92.12(10) 2_455 2
N4 Cd4 O13 164.45(11) 1_445 2
O11 Cd4 O6 95.32(12) 2 .
O8 Cd4 O6 79.27(11) . .
O10 Cd4 O6 164.74(11) 2_455 .
N4 Cd4 O6 96.92(11) 1_445 .
O13 Cd4 O6 75.05(10) 2 .
N1 C1 N2 112.8(4) . .
N1 C1 H1 123.6 . .
N2 C1 H1 123.6 . .
C3 C2 N1 111.1(4) . .
C3 C2 H2 124.5 . .
N1 C2 H2 124.5 . .
C2 C3 N2 106.3(4) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
N2 C4 C5 115.9(3) . .
N2 C4 H4A 108.3 . .
C5 C4 H4A 108.3 . .
N2 C4 H4B 108.3 . .
C5 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
C6 C5 C10 109.9(4) . .
C6 C5 C17 113.4(3) . .
C10 C5 C17 111.9(4) . .
C6 C5 C4 106.4(3) . .
C10 C5 C4 111.0(3) . .
C17 C5 C4 104.0(3) . .
N8 C6 C5 118.7(4) . .
N8 C6 H6A 107.6 . .
C5 C6 H6A 107.6 . .
N8 C6 H6B 107.6 . .
C5 C6 H6B 107.6 . .
H6A C6 H6B 107.1 . .
C8 C7 N8 106.3(4) . .
C8 C7 H7 126.9 . .
N8 C7 H7 126.9 . .
C7 C8 N7 110.5(4) . .
C7 C8 H8 124.7 . .
N7 C8 H8 124.7 . .
N7 C9 N8 112.0(4) . .
N7 C9 H9 124.0 . .
N8 C9 H9 124.0 . .
N3 C10 C5 114.9(4) . .
N3 C10 H10A 108.5 . .
C5 C10 H10A 108.5 . .
N3 C10 H10B 108.5 . .
C5 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C13 C11 N3 107.2(4) . .
C13 C11 H11 126.4 . .
N3 C11 H11 126.4 . .
N4 C12 N3 112.2(4) . .
N4 C12 H12 123.9 . .
N3 C12 H12 123.9 . .
C11 C13 N4 108.5(4) . .
C11 C13 H13 125.7 . .
N4 C13 H13 125.7 . .
N5 C14 N6 111.6(4) . .
N5 C14 H14 124.2 . .
N6 C14 H14 124.2 . .
C16 C15 N5 110.4(4) . .
C16 C15 H15 124.8 . .
N5 C15 H15 124.8 . .
C15 C16 N6 106.7(4) . .
C15 C16 H16 126.6 . .
N6 C16 H16 126.6 . .
N6 C17 C5 119.2(3) . .
N6 C17 H17A 107.5 . .
C5 C17 H17A 107.5 . .
N6 C17 H17B 107.5 . .
C5 C17 H17B 107.5 . .
H17A C17 H17B 107.0 . .
O3 C18 O4 126.8(4) . .
O3 C18 C19 115.5(4) . .
O4 C18 C19 117.6(4) . .
C24 C19 C20 119.6(4) . .
C24 C19 C18 117.9(3) . .
C20 C19 C18 122.5(4) . .
C21 C20 C19 118.1(4) . .
C21 C20 C27 119.0(4) . .
C19 C20 C27 122.6(4) . .
C20 C21 C22 122.9(4) . .
C20 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C21 C22 C23 119.1(4) . .
C21 C22 C26 116.8(3) . .
C23 C22 C26 124.1(4) . .
C24 C23 C22 117.6(4) . .
C24 C23 C25 117.8(3) . .
C22 C23 C25 124.2(3) . .
C19 C24 C23 122.2(4) . .
C19 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
O8 C25 O7 121.7(4) . .
O8 C25 C23 123.1(4) . .
O7 C25 C23 115.1(4) . .
O5 C26 O6 124.7(4) . .
O5 C26 C22 116.8(4) . .
O6 C26 C22 118.5(4) . .
O1 C27 O2 122.5(4) . .
O1 C27 C20 120.5(4) . .
O2 C27 C20 116.9(4) . .
O9 C28 O10 127.0(4) . .
O9 C28 C29 115.5(4) . .
O10 C28 C29 117.4(4) . .
C31 C29 C30 119.1(3) 2_565 .
C31 C29 C28 117.1(4) 2_565 .
C30 C29 C28 123.7(4) . .
C29 C30 C31 118.4(4) . .
C29 C30 C32 123.3(4) . .
C31 C30 C32 118.1(4) . .
C29 C31 C30 122.4(4) 2_565 .
C29 C31 H31 118.8 2_565 .
C30 C31 H31 118.8 . .
O12 C32 O11 125.7(4) . .
O12 C32 C30 119.6(4) . .
O11 C32 C30 114.7(4) . .
C27 O1 Cd3 153.4(3) . 2_554
C27 O1 Cd3 88.3(2) . .
Cd3 O1 Cd3 104.29(11) 2_554 .
C27 O2 Cd3 94.7(3) . .
C18 O4 Cd3 128.2(3) . 1_455
C18 O4 Cd3 120.3(3) . 2_554
Cd3 O4 Cd3 105.37(12) 1_455 2_554
C26 O5 Cd2 138.8(3) . .
C26 O6 Cd1 125.8(3) . .
C26 O6 Cd4 134.4(3) . .
Cd1 O6 Cd4 95.07(10) . .
C25 O7 Cd2 105.6(3) . 1_455
C25 O8 Cd4 124.9(3) . .
C28 O9 Cd2 134.9(3) . 1_455
C28 O10 Cd4 132.8(3) . 2_455
C32 O11 Cd4 138.5(3) . 2
C32 O12 Cd1 127.5(3) . .
C1 N1 C2 103.5(4) . .
C1 N1 Cd2 125.4(3) . 1_655
C2 N1 Cd2 131.1(3) . 1_655
C1 N2 C3 106.4(4) . .
C1 N2 C4 123.7(4) . .
C3 N2 C4 129.8(4) . .
C12 N3 C11 105.9(4) . .
C12 N3 C10 126.7(4) . .
C11 N3 C10 127.3(4) . .
C12 N4 C13 106.2(4) . .
C12 N4 Cd4 122.6(3) . 1_665
C13 N4 Cd4 131.2(3) . 1_665
C14 N5 C15 105.2(4) . .
C14 N5 Cd3 125.7(3) . .
C15 N5 Cd3 125.8(3) . .
C14 N6 C16 106.0(4) . .
C14 N6 C17 123.7(4) . .
C16 N6 C17 130.2(4) . .
C9 N7 C8 105.6(4) . .
C9 N7 Cd3 120.3(3) . 2_654
C8 N7 Cd3 133.5(3) . 2_654
C9 N8 C7 105.6(4) . .
C9 N8 C6 124.7(4) . .
C7 N8 C6 128.9(4) . .
H1C O1W H1D 113(4) . .
H2C O2W H2D 110(5) . .
H3C O3W H3D 107(5) . .
H4C O4W H4D 106(5) . .
Cd2 O13 Cd1 109.17(12) . .
Cd2 O13 Cd4 112.69(12) . 2
Cd1 O13 Cd4 99.54(11) . 2
Cd2 O13 H13A 109(3) . .
Cd1 O13 H13A 104(3) . .
Cd4 O13 H13A 121(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.273(3) .
Cd1 O13 2.273(3) 2
Cd1 O12 2.274(3) 2
Cd1 O12 2.274(3) .
Cd1 O6 2.363(3) .
Cd1 O6 2.363(3) 2
Cd2 O13 2.194(3) .
Cd2 O9 2.231(3) 1_655
Cd2 O5 2.264(3) .
Cd2 N1 2.314(4) 1_455
Cd2 O7 2.317(3) 1_655
Cd3 N7 2.227(3) 2_654
Cd3 N5 2.284(4) .
Cd3 O4 2.333(3) 1_655
Cd3 O2 2.420(3) .
Cd3 O1 2.459(3) 2_554
Cd3 O4 2.484(3) 2_554
Cd3 O1 2.579(3) .
Cd4 O11 2.200(3) 2
Cd4 O8 2.238(3) .
Cd4 O10 2.259(3) 2_455
Cd4 N4 2.300(4) 1_445
Cd4 O13 2.312(3) 2
Cd4 O6 2.381(3) .
C1 N1 1.333(5) .
C1 N2 1.340(5) .
C1 H1 0.9300 .
C2 C3 1.348(6) .
C2 N1 1.374(6) .
C2 H2 0.9300 .
C3 N2 1.370(5) .
C3 H3 0.9300 .
C4 N2 1.470(5) .
C4 C5 1.564(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.545(6) .
C5 C10 1.545(6) .
C5 C17 1.547(5) .
C6 N8 1.449(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.331(6) .
C7 N8 1.385(6) .
C7 H7 0.9300 .
C8 N7 1.354(6) .
C8 H8 0.9300 .
C9 N7 1.307(5) .
C9 N8 1.341(5) .
C9 H9 0.9300 .
C10 N3 1.461(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.352(6) .
C11 N3 1.371(5) .
C11 H11 0.9300 .
C12 N4 1.297(5) .
C12 N3 1.348(5) .
C12 H12 0.9300 .
C13 N4 1.380(5) .
C13 H13 0.9300 .
C14 N5 1.314(5) .
C14 N6 1.352(5) .
C14 H14 0.9300 .
C15 C16 1.330(6) .
C15 N5 1.370(6) .
C15 H15 0.9300 .
C16 N6 1.377(6) .
C16 H16 0.9300 .
C17 N6 1.465(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O3 1.233(5) .
C18 O4 1.271(5) .
C18 C19 1.512(5) .
C19 C24 1.385(5) .
C19 C20 1.402(5) .
C20 C21 1.383(5) .
C20 C27 1.509(6) .
C21 C22 1.390(5) .
C21 H21 0.9300 .
C22 C23 1.410(5) .
C22 C26 1.509(5) .
C23 C24 1.404(5) .
C23 C25 1.503(5) .
C24 H24 0.9300 .
C25 O8 1.247(5) .
C25 O7 1.255(5) .
C26 O5 1.239(5) .
C26 O6 1.261(5) .
C27 O1 1.235(5) .
C27 O2 1.275(5) .
C28 O9 1.236(5) .
C28 O10 1.266(5) .
C28 C29 1.515(5) .
C29 C31 1.374(6) 2_565
C29 C30 1.399(5) .
C30 C31 1.401(5) .
C30 C32 1.495(6) .
C31 C29 1.374(6) 2_565
C31 H31 0.9300 .
C32 O12 1.244(4) .
C32 O11 1.249(5) .
O1 Cd3 2.459(3) 2_554
O4 Cd3 2.333(3) 1_455
O4 Cd3 2.484(3) 2_554
O7 Cd2 2.317(3) 1_455
O9 Cd2 2.231(3) 1_455
O10 Cd4 2.259(3) 2_455
O11 Cd4 2.200(3) 2
N1 Cd2 2.314(4) 1_655
N4 Cd4 2.300(4) 1_665
N7 Cd3 2.227(3) 2_654
O1W H1C 0.83(3) .
O1W H1D 0.91(3) .
O2W H2C 0.83(3) .
O2W H2D 0.82(3) .
O3W H3C 0.87(3) .
O3W H3D 0.86(3) .
O4W H4C 0.87(3) .
O4W H4D 0.89(3) .
O13 Cd4 2.312(3) 2
O13 H13A 0.861(19) .
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
O1W H1D O10 0.91(3) 1.85(3) 2.742(5) 167(5) 1_655
O2W H2C O3 0.83(3) 2.10(3) 2.925(6) 171(7) 1_666
O2W H2D O4W 0.82(3) 2.07(4) 2.822(7) 152(6) 1_666
O3W H3D O3 0.86(3) 2.27(7) 2.807(6) 120(6) 1_665
O4W H4C O2 0.87(3) 2.13(4) 2.964(6) 160(7) .
O4W H4D O3W 0.89(3) 2.13(5) 2.936(9) 150(7) 1_545
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
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 1.0(5) . .
N2 C4 C5 C6 29.9(5) . .
N2 C4 C5 C10 -89.7(5) . .
N2 C4 C5 C17 149.9(4) . .
C10 C5 C6 N8 -61.4(5) . .
C17 C5 C6 N8 64.7(5) . .
C4 C5 C6 N8 178.4(4) . .
N8 C7 C8 N7 -1.4(6) . .
C6 C5 C10 N3 179.3(3) . .
C17 C5 C10 N3 52.4(5) . .
C4 C5 C10 N3 -63.2(5) . .
N3 C11 C13 N4 0.2(6) . .
N5 C15 C16 N6 -1.4(5) . .
C6 C5 C17 N6 -50.7(5) . .
C10 C5 C17 N6 74.3(5) . .
C4 C5 C17 N6 -165.9(4) . .
O3 C18 C19 C24 -90.4(5) . .
O4 C18 C19 C24 85.5(5) . .
O3 C18 C19 C20 88.9(5) . .
O4 C18 C19 C20 -95.2(5) . .
C24 C19 C20 C21 6.9(6) . .
C18 C19 C20 C21 -172.5(4) . .
C24 C19 C20 C27 -167.3(4) . .
C18 C19 C20 C27 13.4(7) . .
C19 C20 C21 C22 -4.5(7) . .
C27 C20 C21 C22 169.8(4) . .
C20 C21 C22 C23 -2.0(6) . .
C20 C21 C22 C26 180.0(4) . .
C21 C22 C23 C24 6.0(6) . .
C26 C22 C23 C24 -176.1(4) . .
C21 C22 C23 C25 -167.5(4) . .
C26 C22 C23 C25 10.4(7) . .
C20 C19 C24 C23 -2.8(6) . .
C18 C19 C24 C23 176.5(4) . .
C22 C23 C24 C19 -3.7(6) . .
C25 C23 C24 C19 170.3(4) . .
C24 C23 C25 O8 101.1(5) . .
C22 C23 C25 O8 -85.4(5) . .
C24 C23 C25 O7 -75.3(5) . .
C22 C23 C25 O7 98.2(5) . .
C21 C22 C26 O5 23.3(6) . .
C23 C22 C26 O5 -154.6(4) . .
C21 C22 C26 O6 -156.1(4) . .
C23 C22 C26 O6 26.0(6) . .
C21 C20 C27 O1 -159.2(4) . .
C19 C20 C27 O1 14.9(6) . .
C21 C20 C27 O2 17.2(6) . .
C19 C20 C27 O2 -168.7(4) . .
O9 C28 C29 C31 62.0(5) . 2_565
O10 C28 C29 C31 -113.7(5) . 2_565
O9 C28 C29 C30 -121.1(5) . .
O10 C28 C29 C30 63.3(6) . .
C31 C29 C30 C31 -0.5(6) 2_565 .
C28 C29 C30 C31 -177.4(3) . .
C31 C29 C30 C32 -175.6(4) 2_565 .
C28 C29 C30 C32 7.5(6) . .
C29 C30 C31 C29 0.5(7) . 2_565
C32 C30 C31 C29 175.8(4) . 2_565
C29 C30 C32 O12 15.5(6) . .
C31 C30 C32 O12 -159.6(4) . .
C29 C30 C32 O11 -165.9(4) . .
C31 C30 C32 O11 19.0(5) . .
O2 C27 O1 Cd3 -135.1(5) . 2_554
C20 C27 O1 Cd3 41.1(8) . 2_554
O2 C27 O1 Cd3 -15.6(4) . .
C20 C27 O1 Cd3 160.6(3) . .
N7 Cd3 O1 C27 114.7(3) 2_654 .
N5 Cd3 O1 C27 -68.9(3) . .
O4 Cd3 O1 C27 22.4(3) 1_655 .
O2 Cd3 O1 C27 8.7(2) . .
O1 Cd3 O1 C27 -156.3(3) 2_554 .
O4 Cd3 O1 C27 -172.1(2) 2_554 .
N7 Cd3 O1 Cd3 -89.03(13) 2_654 2_554
N5 Cd3 O1 Cd3 87.42(14) . 2_554
O4 Cd3 O1 Cd3 178.75(11) 1_655 2_554
O2 Cd3 O1 Cd3 165.02(16) . 2_554
O1 Cd3 O1 Cd3 0.0 2_554 2_554
O4 Cd3 O1 Cd3 -15.7(2) 2_554 2_554
O1 C27 O2 Cd3 16.7(4) . .
C20 C27 O2 Cd3 -159.6(3) . .
N7 Cd3 O2 C27 -83.7(3) 2_654 .
N5 Cd3 O2 C27 94.3(3) . .
O4 Cd3 O2 C27 -179.0(2) 1_655 .
O1 Cd3 O2 C27 9.6(3) 2_554 .
O4 Cd3 O2 C27 172.7(3) 2_554 .
O1 Cd3 O2 C27 -8.5(2) . .
O3 C18 O4 Cd3 54.9(6) . 1_455
C19 C18 O4 Cd3 -120.5(3) . 1_455
O3 C18 O4 Cd3 -93.5(5) . 2_554
C19 C18 O4 Cd3 91.1(4) . 2_554
O6 C26 O5 Cd2 -37.3(7) . .
C22 C26 O5 Cd2 143.2(3) . .
O13 Cd2 O5 C26 60.4(5) . .
O9 Cd2 O5 C26 -137.5(5) 1_655 .
N1 Cd2 O5 C26 -69.0(5) 1_455 .
O7 Cd2 O5 C26 -173.4(5) 1_655 .
O5 C26 O6 Cd1 2.8(6) . .
C22 C26 O6 Cd1 -177.8(3) . .
O5 C26 O6 Cd4 -146.6(3) . .
C22 C26 O6 Cd4 32.8(6) . .
O13 Cd1 O6 C26 -6.3(4) . .
O13 Cd1 O6 C26 173.7(4) 2 .
O12 Cd1 O6 C26 -97.4(3) 2 .
O12 Cd1 O6 C26 82.6(3) . .
O6 Cd1 O6 C26 134(27) 2 .
O13 Cd1 O6 Cd4 152.29(10) . .
O13 Cd1 O6 Cd4 -27.71(10) 2 .
O12 Cd1 O6 Cd4 61.17(12) 2 .
O12 Cd1 O6 Cd4 -118.83(12) . .
O6 Cd1 O6 Cd4 -68(26) 2 .
O11 Cd4 O6 C26 102.8(4) 2 .
O8 Cd4 O6 C26 -74.7(4) . .
O10 Cd4 O6 C26 -143.6(4) 2_455 .
N4 Cd4 O6 C26 16.4(4) 1_445 .
O13 Cd4 O6 C26 -177.1(4) 2 .
O11 Cd4 O6 Cd1 -52.74(13) 2 .
O8 Cd4 O6 Cd1 129.74(12) . .
O10 Cd4 O6 Cd1 60.9(4) 2_455 .
N4 Cd4 O6 Cd1 -139.08(12) 1_445 .
O13 Cd4 O6 Cd1 27.34(10) 2 .
O8 C25 O7 Cd2 0.6(4) . 1_455
C23 C25 O7 Cd2 177.2(2) . 1_455
O7 C25 O8 Cd4 -139.1(3) . .
C23 C25 O8 Cd4 44.7(5) . .
O11 Cd4 O8 C25 1.3(13) 2 .
O10 Cd4 O8 C25 -168.3(3) 2_455 .
N4 Cd4 O8 C25 -70.7(3) 1_445 .
O13 Cd4 O8 C25 98.7(3) 2 .
O6 Cd4 O8 C25 25.9(3) . .
O10 C28 O9 Cd2 -9.3(7) . 1_455
C29 C28 O9 Cd2 175.6(3) . 1_455
O9 C28 O10 Cd4 -22.8(7) . 2_455
C29 C28 O10 Cd4 152.3(3) . 2_455
O12 C32 O11 Cd4 -20.9(8) . 2
C30 C32 O11 Cd4 160.6(3) . 2
O11 C32 O12 Cd1 5.2(6) . .
C30 C32 O12 Cd1 -176.3(3) . .
O13 Cd1 O12 C32 -34.4(3) . .
O13 Cd1 O12 C32 145.6(3) 2 .
O12 Cd1 O12 C32 41(28) 2 .
O6 Cd1 O12 C32 -138.3(4) . .
O6 Cd1 O12 C32 41.7(4) 2 .
N2 C1 N1 C2 0.4(5) . .
N2 C1 N1 Cd2 178.4(3) . 1_655
C3 C2 N1 C1 -0.9(5) . .
C3 C2 N1 Cd2 -178.8(3) . 1_655
N1 C1 N2 C3 0.2(5) . .
N1 C1 N2 C4 176.7(4) . .
C2 C3 N2 C1 -0.7(5) . .
C2 C3 N2 C4 -176.9(4) . .
C5 C4 N2 C1 -101.3(5) . .
C5 C4 N2 C3 74.4(5) . .
N4 C12 N3 C11 0.5(5) . .
N4 C12 N3 C10 -177.3(4) . .
C13 C11 N3 C12 -0.4(5) . .
C13 C11 N3 C10 177.4(4) . .
C5 C10 N3 C12 86.0(5) . .
C5 C10 N3 C11 -91.4(6) . .
N3 C12 N4 C13 -0.4(5) . .
N3 C12 N4 Cd4 -177.0(3) . 1_665
C11 C13 N4 C12 0.1(5) . .
C11 C13 N4 Cd4 176.4(3) . 1_665
N6 C14 N5 C15 -0.7(5) . .
N6 C14 N5 Cd3 159.6(3) . .
C16 C15 N5 C14 1.3(5) . .
C16 C15 N5 Cd3 -159.0(3) . .
N7 Cd3 N5 C14 -177.6(19) 2_654 .
O4 Cd3 N5 C14 -49.6(3) 1_655 .
O2 Cd3 N5 C14 36.1(3) . .
O1 Cd3 N5 C14 162.4(4) 2_554 .
O4 Cd3 N5 C14 -124.1(3) 2_554 .
O1 Cd3 N5 C14 86.9(4) . .
N7 Cd3 N5 C15 -21(2) 2_654 .
O4 Cd3 N5 C15 106.8(4) 1_655 .
O2 Cd3 N5 C15 -167.5(4) . .
O1 Cd3 N5 C15 -41.3(4) 2_554 .
O4 Cd3 N5 C15 32.3(4) 2_554 .
O1 Cd3 N5 C15 -116.8(4) . .
N5 C14 N6 C16 -0.1(5) . .
N5 C14 N6 C17 177.4(4) . .
C15 C16 N6 C14 0.9(5) . .
C15 C16 N6 C17 -176.4(4) . .
C5 C17 N6 C14 124.0(5) . .
C5 C17 N6 C16 -59.1(6) . .
N8 C9 N7 C8 -0.2(5) . .
N8 C9 N7 Cd3 172.1(3) . 2_654
C7 C8 N7 C9 1.0(6) . .
C7 C8 N7 Cd3 -169.8(4) . 2_654
N7 C9 N8 C7 -0.6(5) . .
N7 C9 N8 C6 -171.9(4) . .
C8 C7 N8 C9 1.2(6) . .
C8 C7 N8 C6 172.0(4) . .
C5 C6 N8 C9 -106.3(5) . .
C5 C6 N8 C7 84.5(6) . .
O9 Cd2 O13 Cd1 141.10(12) 1_655 .
O5 Cd2 O13 Cd1 -42.98(13) . .
N1 Cd2 O13 Cd1 43.21(18) 1_455 .
O7 Cd2 O13 Cd1 -130.52(12) 1_655 .
O9 Cd2 O13 Cd4 31.49(14) 1_655 2
O5 Cd2 O13 Cd4 -152.59(13) . 2
N1 Cd2 O13 Cd4 -66.39(17) 1_455 2
O7 Cd2 O13 Cd4 119.88(13) 1_655 2
O13 Cd1 O13 Cd2 -31(24) 2 .
O12 Cd1 O13 Cd2 129.12(12) 2 .
O12 Cd1 O13 Cd2 -50.88(12) . .
O6 Cd1 O13 Cd2 32.87(14) . .
O6 Cd1 O13 Cd2 -147.13(14) 2 .
O13 Cd1 O13 Cd4 87(24) 2 2
O12 Cd1 O13 Cd4 -112.68(11) 2 2
O12 Cd1 O13 Cd4 67.32(11) . 2
O6 Cd1 O13 Cd4 151.07(11) . 2
O6 Cd1 O13 Cd4 -28.93(11) 2 2
