#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209243.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_7209243
loop_
_publ_author_name
'Liu, Ying-Ying'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
'Yang, Yan'
'Yang, Jin'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of Zn(ii) and
 Cd(ii) coordination polymers with flexible tripodal triazole-containing
 ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1897
_journal_paper_doi               10.1039/c2ce26958a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C34 H33 Cd2 N9 O10'
_chemical_formula_weight         952.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.756(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3392(14)
_cell_length_b                   16.2364(12)
_cell_length_c                   22.526(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3688.1(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.850
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0345
_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          0.0464
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                4154
_reflns_number_total             8510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26958a.txt
_cod_data_source_block           4
_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_cell_volume        3688.2(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7209243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.41277(3) 0.186052(19) 0.424595(12) 0.03231(8) Uani 1 1 d . . .
Cd2 Cd -0.16607(3) 0.271056(18) 0.040062(12) 0.03187(8) Uani 1 1 d . . .
C1 C -0.2063(4) 0.1742(2) 0.3665(2) 0.0415(11) Uani 1 1 d . A .
C2 C -0.0846(4) 0.1719(2) 0.34083(17) 0.0320(10) Uani 1 1 d . . .
C3 C -0.0974(4) 0.1707(2) 0.27866(17) 0.0428(11) Uani 1 1 d . . .
H3 H -0.1817 0.1717 0.2533 0.051 Uiso 1 1 calc R . .
C4 C 0.0110(4) 0.1681(3) 0.25352(17) 0.0495(12) Uani 1 1 d . . .
H4 H 0.0009 0.1669 0.2115 0.059 Uiso 1 1 calc R . .
C5 C 0.1365(4) 0.1674(2) 0.29132(16) 0.0437(11) Uani 1 1 d . . .
H5 H 0.2107 0.1650 0.2744 0.052 Uiso 1 1 calc R . .
C6 C 0.1528(3) 0.1700(2) 0.35374(15) 0.0288(9) Uani 1 1 d . . .
C7 C 0.0416(4) 0.1720(2) 0.37822(16) 0.0338(10) Uani 1 1 d . . .
H7 H 0.0513 0.1734 0.4202 0.041 Uiso 1 1 calc R . .
C8 C 0.2918(4) 0.1729(2) 0.39319(18) 0.0322(10) Uani 1 1 d . . .
C9 C -0.3762(4) 0.2505(2) 0.09364(18) 0.0352(10) Uani 1 1 d . . .
C10 C -0.4969(3) 0.2408(2) 0.12012(17) 0.0333(10) Uani 1 1 d . . .
C11 C -0.4826(4) 0.2169(2) 0.18017(17) 0.0441(11) Uani 1 1 d . . .
H11 H -0.3985 0.2067 0.2039 0.053 Uiso 1 1 calc R . .
C12 C -0.5921(4) 0.2080(3) 0.20487(18) 0.0516(13) Uani 1 1 d . . .
H12 H -0.5819 0.1933 0.2455 0.062 Uiso 1 1 calc R . .
C13 C -0.7170(4) 0.2209(2) 0.16933(16) 0.0431(11) Uani 1 1 d . . .
H13 H -0.7908 0.2145 0.1862 0.052 Uiso 1 1 calc R . .
C14 C -0.7339(3) 0.2431(2) 0.10949(15) 0.0295(10) Uani 1 1 d . . .
C15 C -0.6233(3) 0.2544(2) 0.08508(16) 0.0325(10) Uani 1 1 d . . .
H15 H -0.6339 0.2714 0.0449 0.039 Uiso 1 1 calc R . .
C16 C -0.8717(4) 0.2574(2) 0.07245(17) 0.0331(10) Uani 1 1 d . . .
C17 C -0.1230(4) 0.4760(3) 0.04483(19) 0.0419(11) Uani 1 1 d . . .
H17 H -0.1501 0.4780 0.0026 0.050 Uiso 1 1 calc R . .
C18 C -0.0529(4) 0.5115(3) 0.13444(19) 0.0531(13) Uani 1 1 d . . .
H18 H -0.0204 0.5421 0.1694 0.064 Uiso 1 1 calc R . .
C19 C -0.0499(5) 0.3741(3) 0.18625(16) 0.0587(14) Uani 1 1 d . . .
H19A H 0.0357 0.3477 0.1899 0.070 Uiso 1 1 calc R . .
H19B H -0.1175 0.3316 0.1789 0.070 Uiso 1 1 calc R . .
C20 C -0.0535(5) 0.4187(2) 0.24481(18) 0.0470(12) Uani 1 1 d . . .
C21 C 0.0653(5) 0.4409(3) 0.2836(2) 0.0512(12) Uani 1 1 d . . .
C22 C 0.0633(5) 0.4812(3) 0.3389(2) 0.0492(12) Uani 1 1 d . . .
C23 C -0.0571(6) 0.4958(2) 0.35407(19) 0.0511(13) Uani 1 1 d . . .
C24 C 0.1968(6) 0.4224(3) 0.2678(2) 0.0980(19) Uani 1 1 d . . .
H24A H 0.2226 0.3669 0.2795 0.147 Uiso 1 1 calc R . .
H24B H 0.2628 0.4598 0.2891 0.147 Uiso 1 1 calc R . .
H24C H 0.1885 0.4286 0.2247 0.147 Uiso 1 1 calc R . .
C25 C -0.0567(6) 0.5304(3) 0.4172(2) 0.0858(18) Uani 1 1 d . . .
H25A H -0.1464 0.5376 0.4215 0.129 Uiso 1 1 calc R . .
H25B H -0.0119 0.5825 0.4221 0.129 Uiso 1 1 calc R . .
H25C H -0.0117 0.4927 0.4477 0.129 Uiso 1 1 calc R . .
C26 C -0.1761(5) 0.4781(3) 0.3131(2) 0.0510(12) Uani 1 1 d . . .
C27 C -0.1736(5) 0.4391(3) 0.2573(2) 0.0521(13) Uani 1 1 d . . .
C28 C -0.3012(5) 0.4215(3) 0.2127(2) 0.0878(18) Uani 1 1 d . . .
H28A H -0.3743 0.4396 0.2292 0.132 Uiso 1 1 calc R . .
H28B H -0.3086 0.3634 0.2049 0.132 Uiso 1 1 calc R . .
H28C H -0.3023 0.4502 0.1753 0.132 Uiso 1 1 calc R . .
C29 C -0.3057(5) 0.5039(3) 0.3273(2) 0.0711(15) Uani 1 1 d . A .
H29A H -0.2912 0.5515 0.3540 0.085 Uiso 1 1 calc R . .
H29B H -0.3669 0.5198 0.2899 0.085 Uiso 1 1 calc R . .
C30 C -0.3266(9) 0.3687(5) 0.3814(5) 0.083(3) Uani 0.801(9) 1 d P A 1
H30 H -0.2390 0.3516 0.3863 0.100 Uiso 0.801(9) 1 calc PR A 1
C31 C -0.5138(10) 0.3678(7) 0.3748(8) 0.246(10) Uani 0.801(9) 1 d P A 1
H31 H -0.5999 0.3501 0.3735 0.295 Uiso 0.801(9) 1 calc PR A 1
N6 N -0.4875(8) 0.4388(5) 0.3518(6) 0.225(7) Uani 0.801(9) 1 d P A 1
N6' N -0.379(3) 0.4605(15) 0.4225(12) 0.090(10) Uiso 0.199(9) 1 d P A 2
C30' C -0.378(5) 0.352(3) 0.350(2) 0.13(2) Uiso 0.199(9) 1 d P A 2
H30' H -0.3663 0.3211 0.3163 0.150 Uiso 0.199(9) 1 calc PR A 2
C31' C -0.416(3) 0.3837(16) 0.4402(12) 0.062(9) Uiso 0.199(9) 1 d P A 2
H31' H -0.4422 0.3744 0.4766 0.074 Uiso 0.199(9) 1 calc PR A 2
C32 C 0.1892(5) 0.5135(3) 0.3796(2) 0.0737(16) Uani 1 1 d . . .
H32A H 0.2550 0.5222 0.3555 0.088 Uiso 1 1 calc R . .
H32B H 0.1711 0.5664 0.3962 0.088 Uiso 1 1 calc R . .
C33 C 0.3686(6) 0.4195(4) 0.5106(3) 0.132(3) Uani 1 1 d . . .
H33 H 0.4325 0.4205 0.5468 0.158 Uiso 1 1 calc R . .
C34 C 0.2211(5) 0.3791(3) 0.4405(2) 0.0568(14) Uani 1 1 d . . .
H34 H 0.1571 0.3466 0.4157 0.068 Uiso 1 1 calc R . .
N1 N -0.1193(3) 0.4064(2) 0.07685(14) 0.0381(9) Uani 1 1 d . . .
N2 N -0.0730(3) 0.4320(2) 0.13451(14) 0.0423(9) Uani 1 1 d . . .
N3 N -0.0837(3) 0.5432(2) 0.07946(15) 0.0422(9) Uani 1 1 d . . .
N4 N -0.3642(5) 0.4372(3) 0.3565(2) 0.0660(12) Uani 1 1 d . . .
N5 N -0.4104(4) 0.3241(3) 0.3994(2) 0.0637(11) Uani 1 1 d . . .
N7 N 0.2433(4) 0.4572(2) 0.42979(17) 0.0652(12) Uani 1 1 d . . .
N8 N 0.3390(5) 0.4863(3) 0.4751(3) 0.142(3) Uani 1 1 d . . .
N9 N 0.3011(4) 0.3528(2) 0.49080(17) 0.0558(11) Uani 1 1 d . . .
O1 O -0.3902(2) 0.28282(18) 0.04188(12) 0.0549(8) Uani 1 1 d . . .
O2 O -0.2660(2) 0.22718(17) 0.12334(11) 0.0472(7) Uani 1 1 d . . .
O3 O -0.1907(2) 0.18297(18) 0.42408(12) 0.0510(8) Uani 1 1 d D . .
O4 O -0.3179(2) 0.16959(17) 0.33236(11) 0.0495(8) Uani 1 1 d . . .
O5 O 0.3058(3) 0.16618(18) 0.44895(12) 0.0534(9) Uani 1 1 d . . .
O6 O 0.3836(2) 0.18121(18) 0.36635(12) 0.0531(8) Uani 1 1 d . . .
O7 O -0.9663(2) 0.23284(17) 0.09398(11) 0.0468(7) Uani 1 1 d . . .
O8 O -0.8875(3) 0.29438(19) 0.02358(12) 0.0620(9) Uani 1 1 d . . .
O1W O -0.0491(5) 0.0643(3) 0.5271(3) 0.194(2) Uani 1 1 d . . .
O2W O -0.7457(8) 0.4599(4) 0.1037(3) 0.083(2) Uani 0.50 1 d PD . .
H2A H -0.678(4) 0.459(4) 0.131(2) 0.124 Uiso 1 1 d D . .
O3W O -0.0473(6) 0.3331(4) 0.4594(3) 0.081(2) Uani 0.50 1 d PD . .
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
O8 Cd1 O6 119.11(10) 4_666 1_455
O8 Cd1 O3 96.45(10) 4_666 .
O6 Cd1 O3 144.39(10) 1_455 .
O8 Cd1 N5 95.91(14) 4_666 .
O6 Cd1 N5 87.09(13) 1_455 .
O3 Cd1 N5 87.44(13) . .
O8 Cd1 N3 100.41(12) 4_666 2_445
O6 Cd1 N3 86.39(11) 1_455 2_445
O3 Cd1 N3 89.14(11) . 2_445
N5 Cd1 N3 163.60(14) . 2_445
O8 Cd1 O4 150.82(9) 4_666 .
O6 Cd1 O4 89.99(9) 1_455 .
O3 Cd1 O4 54.41(8) . .
N5 Cd1 O4 82.67(13) . .
N3 Cd1 O4 82.30(11) 2_445 .
O8 Cd1 C1 124.04(12) 4_666 .
O6 Cd1 C1 116.78(12) 1_455 .
O3 Cd1 C1 27.61(9) . .
N5 Cd1 C1 84.23(14) . .
N3 Cd1 C1 85.32(12) 2_445 .
O4 Cd1 C1 26.79(9) . .
O7 Cd2 O5 122.51(10) 1_655 4_565
O7 Cd2 N9 92.28(11) 1_655 4_565
O5 Cd2 N9 88.86(12) 4_565 4_565
O7 Cd2 O1 144.40(10) 1_655 .
O5 Cd2 O1 92.88(10) 4_565 .
N9 Cd2 O1 92.23(12) 4_565 .
O7 Cd2 N1 88.54(10) 1_655 .
O5 Cd2 N1 82.76(11) 4_565 .
N9 Cd2 N1 170.54(13) 4_565 .
O1 Cd2 N1 92.57(10) . .
O7 Cd2 O2 89.92(9) 1_655 .
O5 Cd2 O2 147.32(9) 4_565 .
N9 Cd2 O2 94.23(12) 4_565 .
O1 Cd2 O2 54.53(8) . .
N1 Cd2 O2 95.20(10) . .
O7 Cd2 C9 117.07(11) 1_655 .
O5 Cd2 C9 120.22(11) 4_565 .
N9 Cd2 C9 93.43(13) 4_565 .
O1 Cd2 C9 27.36(9) . .
N1 Cd2 C9 94.59(11) . .
O2 Cd2 C9 27.17(9) . .
O4 C1 O3 121.8(4) . .
O4 C1 C2 120.4(4) . .
O3 C1 C2 117.7(4) . .
O4 C1 Cd1 65.5(2) . .
O3 C1 Cd1 56.38(19) . .
C2 C1 Cd1 173.8(3) . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 119.5(3) . .
C7 C2 C1 121.6(4) . .
C4 C3 C2 121.3(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.8(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 118.9(3) . .
C5 C6 C8 119.0(3) . .
C7 C6 C8 122.1(3) . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O5 C8 O6 125.0(4) . .
O5 C8 C6 118.4(4) . .
O6 C8 C6 116.5(4) . .
O2 C9 O1 122.0(4) . .
O2 C9 C10 119.6(4) . .
O1 C9 C10 118.4(3) . .
O2 C9 Cd2 63.4(2) . .
O1 C9 Cd2 58.60(19) . .
C10 C9 Cd2 177.0(3) . .
C11 C10 C15 119.1(3) . .
C11 C10 C9 119.8(3) . .
C15 C10 C9 121.1(3) . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 119.9(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.2(3) . .
C13 C14 C16 119.2(3) . .
C15 C14 C16 121.6(3) . .
C14 C15 C10 120.6(3) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
O8 C16 O7 122.8(4) . .
O8 C16 C14 119.6(4) . .
O7 C16 C14 117.6(4) . .
N1 C17 N3 113.7(4) . .
N1 C17 H17 123.1 . .
N3 C17 H17 123.1 . .
N2 C18 N3 112.5(4) . .
N2 C18 H18 123.8 . .
N3 C18 H18 123.8 . .
N2 C19 C20 110.7(3) . .
N2 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C27 C20 C21 121.5(4) . .
C27 C20 C19 119.5(4) . .
C21 C20 C19 119.0(5) . .
C20 C21 C22 119.5(4) . .
C20 C21 C24 121.1(5) . .
C22 C21 C24 119.4(4) . .
C23 C22 C21 119.2(4) . .
C23 C22 C32 119.5(5) . .
C21 C22 C32 121.2(5) . .
C22 C23 C26 120.7(4) . .
C22 C23 C25 118.4(4) . .
C26 C23 C25 120.8(5) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 C27 119.6(5) . .
C23 C26 C29 119.9(5) . .
C27 C26 C29 120.4(5) . .
C20 C27 C26 119.1(4) . .
C20 C27 C28 121.2(5) . .
C26 C27 C28 119.7(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 C26 111.4(4) . .
N4 C29 H29A 109.3 . .
C26 C29 H29A 109.3 . .
N4 C29 H29B 109.3 . .
C26 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
N5 C30 N4 118.6(7) . .
N5 C30 C31 42.6(4) . .
N4 C30 C31 76.4(5) . .
N5 C30 H30 120.7 . .
N4 C30 H30 120.7 . .
C31 C30 H30 162.0 . .
N5 C31 N6 115.1(8) . .
N5 C31 C30 41.1(4) . .
N6 C31 C30 74.4(6) . .
N5 C31 H31 122.5 . .
N6 C31 H31 122.5 . .
C30 C31 H31 162.3 . .
N4 N6 C31 104.0(6) . .
C31' N6' N4 98.4(18) . .
N5 C30' N4 106(3) . .
N5 C30' H30' 126.8 . .
N4 C30' H30' 126.8 . .
N5 C31' N6' 113(2) . .
N5 C31' H31' 123.4 . .
N6' C31' H31' 123.4 . .
N7 C32 C22 112.4(4) . .
N7 C32 H32A 109.1 . .
C22 C32 H32A 109.1 . .
N7 C32 H32B 109.1 . .
C22 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
N9 C33 N8 115.5(5) . .
N9 C33 H33 122.3 . .
N8 C33 H33 122.3 . .
N9 C34 N7 111.5(4) . .
N9 C34 H34 124.2 . .
N7 C34 H34 124.2 . .
C17 N1 N2 102.7(3) . .
C17 N1 Cd2 128.2(3) . .
N2 N1 Cd2 128.9(3) . .
C18 N2 N1 109.1(3) . .
C18 N2 C19 129.2(3) . .
N1 N2 C19 121.7(3) . .
C18 N3 C17 102.0(3) . .
C18 N3 Cd1 115.3(3) . 2_455
C17 N3 Cd1 141.7(3) . 2_455
N6 N4 C30 105.2(6) . .
N6 N4 C30' 86(2) . .
C30 N4 C30' 36.3(17) . .
N6 N4 C29 117.3(6) . .
C30 N4 C29 136.9(6) . .
C30' N4 C29 136(2) . .
N6 N4 N6' 76.5(9) . .
C30 N4 N6' 83.0(11) . .
C30' N4 N6' 108(2) . .
C29 N4 N6' 112.6(10) . .
C30 N5 C31 96.3(6) . .
C30 N5 C30' 37.8(19) . .
C31 N5 C30' 78(2) . .
C30 N5 C31' 86.8(13) . .
C31 N5 C31' 75.1(11) . .
C30' N5 C31' 113(3) . .
C30 N5 Cd1 132.8(5) . .
C31 N5 Cd1 125.5(6) . .
C30' N5 Cd1 124(2) . .
C31' N5 Cd1 121.7(12) . .
C34 N7 N8 109.2(4) . .
C34 N7 C32 133.5(4) . .
N8 N7 C32 117.3(4) . .
C33 N8 N7 101.7(4) . .
C34 N9 C33 102.2(4) . .
C34 N9 Cd2 134.4(3) . 4_666
C33 N9 Cd2 123.4(4) . 4_666
C9 O1 Cd2 94.0(2) . .
C9 O2 Cd2 89.4(2) . .
C1 O3 Cd1 96.0(2) . .
C1 O4 Cd1 87.8(2) . .
C8 O5 Cd2 148.0(3) . 4_666
C8 O6 Cd1 116.3(2) . 1_655
C16 O7 Cd2 114.1(2) . 1_455
C16 O8 Cd1 159.0(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.210(3) 4_666
Cd1 O6 2.222(2) 1_455
Cd1 O3 2.300(2) .
Cd1 N5 2.314(4) .
Cd1 N3 2.322(3) 2_445
Cd1 O4 2.500(2) .
Cd1 C1 2.746(4) .
Cd2 O7 2.240(2) 1_655
Cd2 O5 2.252(3) 4_565
Cd2 N9 2.285(3) 4_565
Cd2 O1 2.335(3) .
Cd2 N1 2.360(3) .
Cd2 O2 2.440(3) .
Cd2 C9 2.728(4) .
C1 O4 1.239(4) .
C1 O3 1.280(4) .
C1 C2 1.497(5) .
C2 C3 1.377(5) .
C2 C7 1.388(4) .
C3 C4 1.364(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.379(4) .
C5 H5 0.9300 .
C6 C7 1.381(5) .
C6 C8 1.515(5) .
C7 H7 0.9300 .
C8 O5 1.237(4) .
C8 O6 1.241(4) .
C9 O2 1.246(4) .
C9 O1 1.257(4) .
C9 C10 1.506(5) .
C10 C11 1.383(5) .
C10 C15 1.387(4) .
C11 C12 1.375(5) .
C11 H11 0.9300 .
C12 C13 1.377(5) .
C12 H12 0.9300 .
C13 C14 1.369(4) .
C13 H13 0.9300 .
C14 C15 1.387(4) .
C14 C16 1.501(5) .
C15 H15 0.9300 .
C16 O8 1.233(4) .
C16 O7 1.250(4) .
C17 N1 1.337(4) .
C17 N3 1.350(5) .
C17 H17 0.9300 .
C18 N2 1.306(4) .
C18 N3 1.314(5) .
C18 H18 0.9300 .
C19 N2 1.476(4) .
C19 C20 1.512(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C27 1.373(6) .
C20 C21 1.389(6) .
C21 C22 1.410(6) .
C21 C24 1.509(6) .
C22 C23 1.383(6) .
C22 C32 1.511(6) .
C23 C26 1.395(6) .
C23 C25 1.528(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.412(6) .
C26 C29 1.504(6) .
C27 C28 1.499(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N4 1.467(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N5 1.263(9) .
C30 N4 1.269(8) .
C30 C31 1.908(14) .
C30 H30 0.9300 .
C31 N5 1.300(10) .
C31 N6 1.317(9) .
C31 H31 0.9300 .
N6 N4 1.256(7) .
N6' C31' 1.39(3) .
N6' N4 1.57(2) .
C30' N5 1.32(5) .
C30' N4 1.40(5) .
C30' H30' 0.9300 .
C31' N5 1.34(3) .
C31' H31' 0.9300 .
C32 N7 1.467(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N9 1.312(6) .
C33 N8 1.342(6) .
C33 H33 0.9300 .
C34 N9 1.317(5) .
C34 N7 1.320(5) .
C34 H34 0.9300 .
N1 N2 1.347(4) .
N3 Cd1 2.322(3) 2_455
N7 N8 1.340(5) .
N9 Cd2 2.285(3) 4_666
O5 Cd2 2.252(3) 4_666
O6 Cd1 2.222(2) 1_655
O7 Cd2 2.240(2) 1_455
O8 Cd1 2.210(3) 4_565
O2W H2A 0.816(19) .
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
O8 Cd1 C1 O4 -178.4(2) 4_666 .
O6 Cd1 C1 O4 -1.4(3) 1_455 .
O3 Cd1 C1 O4 179.3(4) . .
N5 Cd1 C1 O4 -85.2(2) . .
N3 Cd1 C1 O4 82.2(2) 2_445 .
O8 Cd1 C1 O3 2.3(3) 4_666 .
O6 Cd1 C1 O3 179.3(2) 1_455 .
N5 Cd1 C1 O3 95.5(3) . .
N3 Cd1 C1 O3 -97.1(2) 2_445 .
O4 Cd1 C1 O3 -179.3(4) . .
O8 Cd1 C1 C2 -17(3) 4_666 .
O6 Cd1 C1 C2 160(3) 1_455 .
O3 Cd1 C1 C2 -19(3) . .
N5 Cd1 C1 C2 76(3) . .
N3 Cd1 C1 C2 -117(3) 2_445 .
O4 Cd1 C1 C2 161(3) . .
O4 C1 C2 C3 4.7(6) . .
O3 C1 C2 C3 -173.7(4) . .
Cd1 C1 C2 C3 -155(2) . .
O4 C1 C2 C7 -176.0(4) . .
O3 C1 C2 C7 5.5(6) . .
Cd1 C1 C2 C7 24(3) . .
C7 C2 C3 C4 1.2(6) . .
C1 C2 C3 C4 -179.6(4) . .
C2 C3 C4 C5 -0.5(6) . .
C3 C4 C5 C6 -0.6(6) . .
C4 C5 C6 C7 1.1(6) . .
C4 C5 C6 C8 -177.3(3) . .
C5 C6 C7 C2 -0.5(6) . .
C8 C6 C7 C2 177.9(3) . .
C3 C2 C7 C6 -0.7(6) . .
C1 C2 C7 C6 -179.9(3) . .
C5 C6 C8 O5 -172.2(4) . .
C7 C6 C8 O5 9.4(5) . .
C5 C6 C8 O6 7.1(5) . .
C7 C6 C8 O6 -171.2(4) . .
O7 Cd2 C9 O2 -1.7(2) 1_655 .
O5 Cd2 C9 O2 -176.74(19) 4_565 .
N9 Cd2 C9 O2 92.6(2) 4_565 .
O1 Cd2 C9 O2 -179.2(4) . .
N1 Cd2 C9 O2 -92.5(2) . .
O7 Cd2 C9 O1 177.4(2) 1_655 .
O5 Cd2 C9 O1 2.5(3) 4_565 .
N9 Cd2 C9 O1 -88.2(2) 4_565 .
N1 Cd2 C9 O1 86.7(2) . .
O2 Cd2 C9 O1 179.2(4) . .
O7 Cd2 C9 C10 -177(100) 1_655 .
O5 Cd2 C9 C10 8(5) 4_565 .
N9 Cd2 C9 C10 -82(5) 4_565 .
O1 Cd2 C9 C10 6(5) . .
N1 Cd2 C9 C10 93(5) . .
O2 Cd2 C9 C10 -175(5) . .
O2 C9 C10 C11 9.0(6) . .
O1 C9 C10 C11 -170.5(4) . .
Cd2 C9 C10 C11 -176(100) . .
O2 C9 C10 C15 -170.3(3) . .
O1 C9 C10 C15 10.2(5) . .
Cd2 C9 C10 C15 4(5) . .
C15 C10 C11 C12 -0.9(6) . .
C9 C10 C11 C12 179.8(4) . .
C10 C11 C12 C13 1.6(6) . .
C11 C12 C13 C14 -0.4(6) . .
C12 C13 C14 C15 -1.5(6) . .
C12 C13 C14 C16 -179.5(4) . .
C13 C14 C15 C10 2.2(6) . .
C16 C14 C15 C10 -179.9(3) . .
C11 C10 C15 C14 -1.0(5) . .
C9 C10 C15 C14 178.3(3) . .
C13 C14 C16 O8 164.0(4) . .
C15 C14 C16 O8 -13.9(5) . .
C13 C14 C16 O7 -13.9(5) . .
C15 C14 C16 O7 168.2(3) . .
N2 C19 C20 C27 78.6(5) . .
N2 C19 C20 C21 -98.9(4) . .
C27 C20 C21 C22 3.7(6) . .
C19 C20 C21 C22 -178.8(4) . .
C27 C20 C21 C24 -176.5(4) . .
C19 C20 C21 C24 0.9(6) . .
C20 C21 C22 C23 1.7(6) . .
C24 C21 C22 C23 -178.0(4) . .
C20 C21 C22 C32 -174.2(4) . .
C24 C21 C22 C32 6.1(6) . .
C21 C22 C23 C26 -5.9(6) . .
C32 C22 C23 C26 170.1(4) . .
C21 C22 C23 C25 173.0(4) . .
C32 C22 C23 C25 -11.1(6) . .
C22 C23 C26 C27 4.7(6) . .
C25 C23 C26 C27 -174.1(4) . .
C22 C23 C26 C29 -172.5(4) . .
C25 C23 C26 C29 8.6(6) . .
C21 C20 C27 C26 -4.9(6) . .
C19 C20 C27 C26 177.7(4) . .
C21 C20 C27 C28 174.6(4) . .
C19 C20 C27 C28 -2.8(6) . .
C23 C26 C27 C20 0.6(6) . .
C29 C26 C27 C20 177.9(4) . .
C23 C26 C27 C28 -178.8(4) . .
C29 C26 C27 C28 -1.6(6) . .
C23 C26 C29 N4 -94.5(5) . .
C27 C26 C29 N4 88.2(5) . .
N4 C30 C31 N5 -172.1(11) . .
N5 C30 C31 N6 171.7(14) . .
N4 C30 C31 N6 -0.4(9) . .
N5 C31 N6 N4 6.4(17) . .
C30 C31 N6 N4 0.4(9) . .
N4 N6' C31' N5 6(2) . .
C23 C22 C32 N7 85.7(5) . .
C21 C22 C32 N7 -98.5(5) . .
N3 C17 N1 N2 -1.0(5) . .
N3 C17 N1 Cd2 -176.6(2) . .
O7 Cd2 N1 C17 125.4(3) 1_655 .
O5 Cd2 N1 C17 2.4(3) 4_565 .
N9 Cd2 N1 C17 30.3(9) 4_565 .
O1 Cd2 N1 C17 -90.2(3) . .
O2 Cd2 N1 C17 -144.8(3) . .
C9 Cd2 N1 C17 -117.5(3) . .
O7 Cd2 N1 N2 -49.0(3) 1_655 .
O5 Cd2 N1 N2 -172.1(3) 4_565 .
N9 Cd2 N1 N2 -144.2(7) 4_565 .
O1 Cd2 N1 N2 95.3(3) . .
O2 Cd2 N1 N2 40.7(3) . .
C9 Cd2 N1 N2 68.0(3) . .
N3 C18 N2 N1 0.4(5) . .
N3 C18 N2 C19 179.4(4) . .
C17 N1 N2 C18 0.4(4) . .
Cd2 N1 N2 C18 175.9(3) . .
C17 N1 N2 C19 -178.7(4) . .
Cd2 N1 N2 C19 -3.2(5) . .
C20 C19 N2 C18 24.3(6) . .
C20 C19 N2 N1 -156.8(4) . .
N2 C18 N3 C17 -1.0(5) . .
N2 C18 N3 Cd1 169.8(3) . 2_455
N1 C17 N3 C18 1.2(5) . .
N1 C17 N3 Cd1 -165.2(3) . 2_455
C31 N6 N4 C30 -0.6(14) . .
C31 N6 N4 C30' 31(2) . .
C31 N6 N4 C29 172.1(9) . .
C31 N6 N4 N6' -79.3(13) . .
N5 C30 N4 N6 -5.7(13) . .
C31 C30 N4 N6 0.4(9) . .
N5 C30 N4 C30' -67(4) . .
C31 C30 N4 C30' -61(4) . .
N5 C30 N4 C29 -176.1(6) . .
C31 C30 N4 C29 -170.0(8) . .
N5 C30 N4 N6' 68.2(13) . .
C31 C30 N4 N6' 74.3(11) . .
N5 C30' N4 N6 -69(3) . .
N5 C30' N4 C30 53(3) . .
N5 C30' N4 C29 164.6(12) . .
N5 C30' N4 N6' 6(4) . .
C26 C29 N4 N6 -156.0(8) . .
C26 C29 N4 C30 13.6(12) . .
C26 C29 N4 C30' -40(3) . .
C26 C29 N4 N6' 118.1(11) . .
C31' N6' N4 N6 74.1(16) . .
C31' N6' N4 C30 -33.4(16) . .
C31' N6' N4 C30' -7(3) . .
C31' N6' N4 C29 -171.5(14) . .
N4 C30 N5 C31 8.7(12) . .
N4 C30 N5 C30' 70(4) . .
C31 C30 N5 C30' 61(4) . .
N4 C30 N5 C31' -65.9(14) . .
C31 C30 N5 C31' -74.7(11) . .
N4 C30 N5 Cd1 162.5(5) . .
C31 C30 N5 Cd1 153.8(11) . .
N6 C31 N5 C30 -8.8(15) . .
N6 C31 N5 C30' -42(2) . .
C30 C31 N5 C30' -33(2) . .
N6 C31 N5 C31' 76.2(17) . .
C30 C31 N5 C31' 85.0(13) . .
N6 C31 N5 Cd1 -165.3(9) . .
C30 C31 N5 Cd1 -156.5(9) . .
N4 C30' N5 C30 -51(3) . .
N4 C30' N5 C31 66(3) . .
N4 C30' N5 C31' -2(4) . .
N4 C30' N5 Cd1 -169.0(14) . .
N6' C31' N5 C30 24.2(19) . .
N6' C31' N5 C31 -73.1(19) . .
N6' C31' N5 C30' -4(3) . .
N6' C31' N5 Cd1 164.0(15) . .
O8 Cd1 N5 C30 108.7(9) 4_666 .
O6 Cd1 N5 C30 -132.3(9) 1_455 .
O3 Cd1 N5 C30 12.5(9) . .
N3 Cd1 N5 C30 -65.6(11) 2_445 .
O4 Cd1 N5 C30 -41.9(9) . .
C1 Cd1 N5 C30 -15.0(9) . .
O8 Cd1 N5 C31 -103.9(10) 4_666 .
O6 Cd1 N5 C31 15.0(10) 1_455 .
O3 Cd1 N5 C31 159.8(10) . .
N3 Cd1 N5 C31 81.7(11) 2_445 .
O4 Cd1 N5 C31 105.4(10) . .
C1 Cd1 N5 C31 132.3(10) . .
O8 Cd1 N5 C30' 156(3) 4_666 .
O6 Cd1 N5 C30' -85(3) 1_455 .
O3 Cd1 N5 C30' 60(3) . .
N3 Cd1 N5 C30' -18(3) 2_445 .
O4 Cd1 N5 C30' 6(3) . .
C1 Cd1 N5 C30' 33(3) . .
O8 Cd1 N5 C31' -9.9(14) 4_666 .
O6 Cd1 N5 C31' 109.0(14) 1_455 .
O3 Cd1 N5 C31' -106.2(14) . .
N3 Cd1 N5 C31' 175.7(14) 2_445 .
O4 Cd1 N5 C31' -160.6(14) . .
C1 Cd1 N5 C31' -133.7(14) . .
N9 C34 N7 N8 -1.8(7) . .
N9 C34 N7 C32 175.7(5) . .
C22 C32 N7 C34 15.3(8) . .
C22 C32 N7 N8 -167.3(5) . .
N9 C33 N8 N7 0.8(9) . .
C34 N7 N8 C33 0.6(7) . .
C32 N7 N8 C33 -177.4(5) . .
N7 C34 N9 C33 2.1(6) . .
N7 C34 N9 Cd2 -177.8(3) . 4_666
N8 C33 N9 C34 -1.8(8) . .
N8 C33 N9 Cd2 178.1(5) . 4_666
O2 C9 O1 Cd2 0.9(4) . .
C10 C9 O1 Cd2 -179.6(3) . .
O7 Cd2 O1 C9 -3.9(3) 1_655 .
O5 Cd2 O1 C9 -177.9(2) 4_565 .
N9 Cd2 O1 C9 93.2(2) 4_565 .
N1 Cd2 O1 C9 -95.0(2) . .
O2 Cd2 O1 C9 -0.5(2) . .
O1 C9 O2 Cd2 -0.8(4) . .
C10 C9 O2 Cd2 179.7(3) . .
O7 Cd2 O2 C9 178.4(2) 1_655 .
O5 Cd2 O2 C9 5.2(3) 4_565 .
N9 Cd2 O2 C9 -89.3(2) 4_565 .
O1 Cd2 O2 C9 0.5(2) . .
N1 Cd2 O2 C9 89.9(2) . .
O4 C1 O3 Cd1 -0.7(4) . .
C2 C1 O3 Cd1 177.7(3) . .
O8 Cd1 O3 C1 -178.1(2) 4_666 .
O6 Cd1 O3 C1 -1.0(3) 1_455 .
N5 Cd1 O3 C1 -82.4(3) . .
N3 Cd1 O3 C1 81.5(2) 2_445 .
O4 Cd1 O3 C1 0.4(2) . .
O3 C1 O4 Cd1 0.7(4) . .
C2 C1 O4 Cd1 -177.7(3) . .
O8 Cd1 O4 C1 2.7(4) 4_666 .
O6 Cd1 O4 C1 178.8(2) 1_455 .
O3 Cd1 O4 C1 -0.4(2) . .
N5 Cd1 O4 C1 91.7(3) . .
N3 Cd1 O4 C1 -94.9(2) 2_445 .
O6 C8 O5 Cd2 83.4(6) . 4_666
C6 C8 O5 Cd2 -97.3(5) . 4_666
O5 C8 O6 Cd1 -1.0(5) . 1_655
C6 C8 O6 Cd1 179.7(2) . 1_655
O8 C16 O7 Cd2 -4.8(5) . 1_455
C14 C16 O7 Cd2 173.0(2) . 1_455
O7 C16 O8 Cd1 -90.7(8) . 4_565
C14 C16 O8 Cd1 91.5(8) . 4_565
