#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207616.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_7207616
loop_
_publ_author_name
'Han, Min-Le'
'Wang, Jian-Ge'
'Ma, Lu-Fang'
'Guo, Hui'
'Wang, Li-Ya'
_publ_section_title
;
 Construction of Cd(ii) coordination polymers based on R-isophthalate (R =
 --CH3 or --OCH3) and flexible N-donor co-ligands: Syntheses, structures
 and photoluminescence
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2691
_journal_paper_doi               10.1039/c2ce06511h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H50 Cd2 N12 O19'
_chemical_formula_weight         1131.64
_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                94.695(2)
_cell_angle_beta                 104.155(2)
_cell_angle_gamma                100.960(2)
_cell_formula_units_Z            2
_cell_length_a                   11.326(2)
_cell_length_b                   11.827(2)
_cell_length_c                   17.784(3)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.46
_cell_volume                     2247.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17249
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.8122
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+1.2049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                6889
_reflns_number_total             8320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06511h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2246.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207616
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 0.601239(14) 0.082360(12) 0.375844(8) 0.03642(4) Uani 1 1 d .
Cd2 Cd 0.567343(13) 0.569978(12) 0.866735(7) 0.03152(4) Uani 1 1 d .
O1 O 0.49318(15) 0.04605(13) 0.25032(8) 0.0502(4) Uani 1 1 d .
O2 O 0.62000(16) -0.07425(14) 0.25543(9) 0.0595(5) Uani 1 1 d .
O3 O 0.58397(13) -0.32217(12) -0.00506(8) 0.0417(4) Uani 1 1 d .
O4 O 0.45387(14) -0.28920(12) -0.11027(7) 0.0434(4) Uani 1 1 d .
O5 O 0.23756(15) 0.01046(16) -0.01636(10) 0.0683(5) Uani 1 1 d .
O6 O 0.48143(15) 0.22203(13) 0.38826(8) 0.0486(4) Uani 1 1 d .
O7 O 0.59822(14) 0.19231(12) 0.49937(8) 0.0443(4) Uani 1 1 d .
O8 O 0.59161(15) 0.43733(14) 0.74770(8) 0.0525(5) Uani 1 1 d .
O9 O 0.44852(15) 0.54091(13) 0.73808(8) 0.0497(4) Uani 1 1 d .
O10 O 0.20833(15) 0.47029(16) 0.45166(9) 0.0649(5) Uani 1 1 d .
O11 O 0.43409(16) -0.05850(14) 0.38670(9) 0.0597(5) Uani 1 1 d .
H1W H 0.4226 -0.0912 0.4251 0.090 Uiso 1 1 d R
H2W H 0.4049 -0.1054 0.3459 0.090 Uiso 1 1 d R
O12 O 0.40235(14) 0.43020(12) 0.87717(8) 0.0474(4) Uani 1 1 d .
H3W H 0.3659 0.3859 0.8358 0.071 Uiso 1 1 d R
H4W H 0.4000 0.3964 0.9158 0.071 Uiso 1 1 d R
O13 O 0.74069(17) 0.75015(16) 0.24119(11) 0.0730(6) Uani 1 1 d .
H5W H 0.7696 0.7352 0.2858 0.109 Uiso 1 1 d R
H6W H 0.7135 0.8107 0.2432 0.109 Uiso 1 1 d R
O16 O 0.9022(2) 0.6947(2) 0.37915(15) 0.1316(10) Uani 1 1 d .
H11W H 0.9617 0.6983 0.3575 0.197 Uiso 1 1 d R
H12W H 0.8552 0.6289 0.3654 0.197 Uiso 1 1 d R
O17 O 0.95291(19) 0.1579(2) 0.93670(13) 0.0989(8) Uani 1 1 d .
H13W H 0.9367 0.2162 0.9580 0.148 Uiso 1 1 d R
H14W H 0.9264 0.0986 0.9555 0.148 Uiso 1 1 d R
O15 O -0.0603(2) -0.2483(2) 0.17349(14) 0.1185(9) Uani 1 1 d .
H10W H -0.1131 -0.2132 0.1832 0.178 Uiso 1 1 d R
H9W H -0.0292 -0.2190 0.1400 0.178 Uiso 1 1 d R
O18 O 0.0941(2) -0.2945(2) 0.30799(16) 0.1308(10) Uani 1 1 d .
H15W H 0.1271 -0.3512 0.3055 0.196 Uiso 1 1 d R
H16W H 0.0738 -0.2723 0.2629 0.196 Uiso 1 1 d R
O14 O 0.3252(2) -0.22250(18) 0.25720(12) 0.0995(8) Uani 1 1 d .
H8W H 0.3680 -0.2725 0.2603 0.149 Uiso 1 1 d R
H7W H 0.2789 -0.2322 0.2878 0.149 Uiso 1 1 d R
O19 O 0.82063(19) 0.4940(2) 0.71172(12) 0.0965(8) Uani 1 1 d .
H17W H 0.7572 0.5024 0.7253 0.145 Uiso 1 1 d R
H18W H 0.8160 0.5133 0.6668 0.145 Uiso 1 1 d R
N1 N 0.75062(16) 0.21615(15) 0.33933(10) 0.0428(5) Uani 1 1 d .
N2 N 0.92257(19) 0.3350(2) 0.32891(12) 0.0651(7) Uani 1 1 d .
N3 N 0.82324(16) 0.33863(16) 0.26877(10) 0.0446(5) Uani 1 1 d .
N4 N 0.86199(15) 0.44797(15) 0.03444(9) 0.0394(5) Uani 1 1 d .
N5 N 0.83688(17) 0.35746(16) -0.02361(11) 0.0469(5) Uani 1 1 d .
N6 N 0.71340(16) 0.48146(15) -0.05841(9) 0.0402(5) Uani 1 1 d .
N7 N 0.71069(16) 0.71918(15) 0.84035(9) 0.0399(5) Uani 1 1 d .
N8 N 0.86494(19) 0.8759(2) 0.85353(12) 0.0680(7) Uani 1 1 d .
N9 N 0.78540(16) 0.85680(16) 0.78034(10) 0.0457(5) Uani 1 1 d .
N10 N 0.87685(17) 0.98088(17) 0.56476(10) 0.0489(5) Uani 1 1 d .
N11 N 0.8634(2) 0.88653(18) 0.51174(13) 0.0658(6) Uani 1 1 d .
N12 N 0.74223(17) 1.00486(16) 0.46074(10) 0.0458(5) Uani 1 1 d .
C1 C 0.47555(18) -0.07018(16) 0.13258(10) 0.0338(5) Uani 1 1 d .
C2 C 0.51466(18) -0.15314(16) 0.09000(10) 0.0319(5) Uani 1 1 d .
H2 H 0.5767 -0.1890 0.1151 0.038 Uiso 1 1 calc R
C3 C 0.46129(17) -0.18218(16) 0.01032(10) 0.0294(5) Uani 1 1 d .
C4 C 0.36787(17) -0.12903(17) -0.02771(11) 0.0343(5) Uani 1 1 d .
H4 H 0.3325 -0.1484 -0.0813 0.041 Uiso 1 1 calc R
C5 C 0.32799(18) -0.04763(18) 0.01445(12) 0.0394(5) Uani 1 1 d .
C6 C 0.38239(19) -0.01814(18) 0.09439(12) 0.0400(5) Uani 1 1 d .
H6 H 0.3559 0.0372 0.1226 0.048 Uiso 1 1 calc R
C7 C 0.5343(2) -0.03109(18) 0.21856(11) 0.0410(6) Uani 1 1 d .
C8 C 0.50228(18) -0.27017(16) -0.03794(11) 0.0324(5) Uani 1 1 d .
C9 C 0.1840(2) -0.0076(2) -0.09786(16) 0.0694(9) Uani 1 1 d .
H9A H 0.2488 0.0064 -0.1243 0.104 Uiso 1 1 calc R
H9B H 0.1293 0.0447 -0.1113 0.104 Uiso 1 1 calc R
H9C H 0.1374 -0.0863 -0.1135 0.104 Uiso 1 1 calc R
C10 C 0.45885(18) 0.31989(17) 0.50375(10) 0.0325(5) Uani 1 1 d .
C11 C 0.50449(18) 0.35366(17) 0.58426(10) 0.0341(5) Uani 1 1 d .
H11 H 0.5706 0.3256 0.6128 0.041 Uiso 1 1 calc R
C12 C 0.45044(18) 0.42976(17) 0.62171(10) 0.0344(5) Uani 1 1 d .
C13 C 0.35088(19) 0.47124(18) 0.57907(11) 0.0396(5) Uani 1 1 d .
H13 H 0.3150 0.5224 0.6040 0.048 Uiso 1 1 calc R
C14 C 0.30563(19) 0.43564(19) 0.49917(12) 0.0412(6) Uani 1 1 d .
C15 C 0.36027(19) 0.36094(18) 0.46206(11) 0.0385(5) Uani 1 1 d .
H15 H 0.3301 0.3382 0.4084 0.046 Uiso 1 1 calc R
C16 C 0.51623(19) 0.23975(17) 0.46127(11) 0.0347(5) Uani 1 1 d .
C17 C 0.4993(2) 0.47177(18) 0.70830(11) 0.0386(5) Uani 1 1 d .
C18 C 0.1548(2) 0.5538(2) 0.48437(16) 0.0679(8) Uani 1 1 d .
H18A H 0.1242 0.5250 0.5265 0.102 Uiso 1 1 calc R
H18B H 0.0870 0.5688 0.4449 0.102 Uiso 1 1 calc R
H18C H 0.2167 0.6245 0.5040 0.102 Uiso 1 1 calc R
C19 C 0.8735(2) 0.2600(2) 0.36941(13) 0.0551(7) Uani 1 1 d .
H19 H 0.9198 0.2390 0.4149 0.066 Uiso 1 1 calc R
C20 C 0.72234(19) 0.26842(18) 0.27617(12) 0.0409(6) Uani 1 1 d .
H20 H 0.6431 0.2573 0.2421 0.049 Uiso 1 1 calc R
C21 C 0.8377(2) 0.41206(19) 0.20743(13) 0.0489(6) Uani 1 1 d .
H21A H 0.8737 0.4920 0.2311 0.059 Uiso 1 1 calc R
H21B H 0.7566 0.4095 0.1723 0.059 Uiso 1 1 calc R
C22 C 0.9212(2) 0.3702(2) 0.16161(12) 0.0482(6) Uani 1 1 d .
H22A H 0.8779 0.2956 0.1310 0.058 Uiso 1 1 calc R
H22B H 0.9957 0.3587 0.1980 0.058 Uiso 1 1 calc R
C23 C 0.9594(2) 0.4544(2) 0.10703(13) 0.0519(7) Uani 1 1 d .
H23A H 0.9810 0.5330 0.1343 0.062 Uiso 1 1 calc R
H23B H 1.0333 0.4381 0.0940 0.062 Uiso 1 1 calc R
C24 C 0.78777(19) 0.51985(19) 0.01301(12) 0.0413(6) Uani 1 1 d .
H24 H 0.7876 0.5875 0.0435 0.050 Uiso 1 1 calc R
C25 C 0.7474(2) 0.38240(18) -0.07750(12) 0.0422(6) Uani 1 1 d .
H25 H 0.7103 0.3353 -0.1252 0.051 Uiso 1 1 calc R
C26 C 0.8164(2) 0.7898(2) 0.88692(14) 0.0595(8) Uani 1 1 d .
H26 H 0.8516 0.7785 0.9380 0.071 Uiso 1 1 calc R
C27 C 0.69368(19) 0.76662(17) 0.77445(11) 0.0384(5) Uani 1 1 d .
H27 H 0.6267 0.7400 0.7305 0.046 Uiso 1 1 calc R
C28 C 0.8089(2) 0.9325(2) 0.72183(13) 0.0515(7) Uani 1 1 d .
H28A H 0.8244 1.0132 0.7443 0.062 Uiso 1 1 calc R
H28B H 0.7361 0.9174 0.6773 0.062 Uiso 1 1 calc R
C29 C 0.9202(2) 0.9106(2) 0.69524(14) 0.0627(8) Uani 1 1 d .
H29A H 0.8994 0.8328 0.6668 0.075 Uiso 1 1 calc R
H29B H 0.9888 0.9138 0.7410 0.075 Uiso 1 1 calc R
C30 C 0.9633(2) 0.9968(2) 0.64324(14) 0.0644(8) Uani 1 1 d .
H30A H 0.9722 1.0751 0.6682 0.077 Uiso 1 1 calc R
H30B H 1.0447 0.9884 0.6382 0.077 Uiso 1 1 calc R
C31 C 0.8050(2) 1.0495(2) 0.53301(12) 0.0469(6) Uani 1 1 d .
H31 H 0.7995 1.1196 0.5582 0.056 Uiso 1 1 calc R
C32 C 0.7811(2) 0.9054(2) 0.45098(15) 0.0580(7) Uani 1 1 d .
H32 H 0.7518 0.8541 0.4047 0.070 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
O1 Cd1 N12 137.99(6) . 1_545
O1 Cd1 O11 81.30(6) . .
N12 Cd1 O11 91.98(6) 1_545 .
O1 Cd1 N1 87.79(6) . .
N12 Cd1 N1 95.66(6) 1_545 .
O11 Cd1 N1 169.06(5) . .
O1 Cd1 O6 86.00(5) . .
N12 Cd1 O6 135.45(6) 1_545 .
O11 Cd1 O6 87.97(6) . .
N1 Cd1 O6 92.04(6) . .
O1 Cd1 O7 139.14(6) . .
N12 Cd1 O7 81.60(6) 1_545 .
O11 Cd1 O7 89.23(5) . .
N1 Cd1 O7 99.61(6) . .
O6 Cd1 O7 53.85(5) . .
O12 Cd2 O9 81.10(5) . .
O12 Cd2 N7 170.91(6) . .
O9 Cd2 N7 90.95(6) . .
O12 Cd2 N6 92.53(6) . 1_556
O9 Cd2 N6 135.91(6) . 1_556
N7 Cd2 N6 96.26(6) . 1_556
O12 Cd2 O4 88.02(6) . 1_566
O9 Cd2 O4 86.82(5) . 1_566
N7 Cd2 O4 87.14(6) . 1_566
N6 Cd2 O4 136.82(5) 1_556 1_566
O12 Cd2 O3 92.04(5) . 1_566
O9 Cd2 O3 140.62(5) . 1_566
N7 Cd2 O3 91.34(5) . 1_566
N6 Cd2 O3 82.79(5) 1_556 1_566
O4 Cd2 O3 54.06(5) 1_566 1_566
O12 Cd2 O8 90.25(5) . .
O9 Cd2 O8 52.18(5) . .
N7 Cd2 O8 88.30(6) . .
N6 Cd2 O8 84.53(6) 1_556 .
O4 Cd2 O8 138.64(5) 1_566 .
O3 Cd2 O8 167.20(5) 1_566 .
O12 Cd2 C8 89.86(6) . 1_566
O9 Cd2 C8 113.59(6) . 1_566
N7 Cd2 C8 89.30(6) . 1_566
N6 Cd2 C8 109.95(6) 1_556 1_566
O4 Cd2 C8 26.89(5) 1_566 1_566
O3 Cd2 C8 27.18(5) 1_566 1_566
O8 Cd2 C8 165.50(5) . 1_566
C7 O1 Cd1 106.76(13) . .
C7 O2 O14 66.93(13) . .
C8 O3 Cd2 89.42(11) . 1_544
C8 O4 Cd2 94.75(12) . 1_544
C5 O5 C9 118.9(2) . .
C16 O6 Cd1 95.04(13) . .
C16 O7 Cd1 89.45(11) . .
C17 O8 Cd2 85.02(12) . .
C17 O9 Cd2 100.57(13) . .
C14 O10 C18 118.37(18) . .
Cd1 O11 H1W 130.4 . .
Cd1 O11 H2W 111.0 . .
H1W O11 H2W 109.8 . .
Cd2 O12 H3W 113.8 . .
Cd2 O12 H4W 125.4 . .
H3W O12 H4W 111.3 . .
H5W O13 H6W 110.6 . .
H12W O16 H11W 108.8 . .
H12W O16 H12W 0.0 . .
H11W O16 H12W 108.8 . .
H13W O17 H14W 110.3 . .
O18 O15 H10W 111.9 . .
O18 O15 H9W 119.4 . .
H10W O15 H9W 110.8 . .
O15 O18 O14 94.11(11) . .
O15 O18 H15W 118.8 . .
O14 O18 H15W 71.4 . .
O15 O18 H16W 22.2 . .
O14 O18 H16W 71.9 . .
H15W O18 H16W 110.3 . .
O18 O14 O2 160.71(9) . .
O18 O14 H8W 112.8 . .
O2 O14 H8W 75.0 . .
O18 O14 H7W 21.6 . .
O2 O14 H7W 140.1 . .
H8W O14 H7W 109.6 . .
H17W O19 H18W 109.7 . .
C20 N1 C19 103.40(18) . .
C20 N1 Cd1 122.23(13) . .
C19 N1 Cd1 134.37(15) . .
C19 N2 N3 102.80(19) . .
C20 N3 N2 109.71(18) . .
C20 N3 C21 129.38(18) . .
N2 N3 C21 120.91(18) . .
C24 N4 N5 109.60(16) . .
C24 N4 C23 129.91(19) . .
N5 N4 C23 120.49(18) . .
C25 N5 N4 102.63(18) . .
C24 N6 C25 102.92(18) . .
C24 N6 Cd2 128.04(15) . 1_554
C25 N6 Cd2 128.98(13) . 1_554
C27 N7 C26 103.02(18) . .
C27 N7 Cd2 124.65(13) . .
C26 N7 Cd2 131.61(15) . .
C26 N8 N9 102.45(18) . .
C27 N9 N8 110.09(18) . .
C27 N9 C28 129.62(17) . .
N8 N9 C28 120.30(17) . .
C31 N10 N11 109.41(18) . .
C31 N10 C30 129.2(2) . .
N11 N10 C30 121.4(2) . .
C32 N11 N10 102.4(2) . .
C31 N12 C32 102.83(19) . .
C31 N12 Cd1 127.04(16) . 1_565
C32 N12 Cd1 130.13(15) . 1_565
C6 C1 C2 119.29(17) . .
C6 C1 C7 118.28(18) . .
C2 C1 C7 122.39(18) . .
C3 C2 C1 120.06(18) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.27(18) . .
C2 C3 C8 121.65(17) . .
C4 C3 C8 118.08(16) . .
C5 C4 C3 119.83(17) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
O5 C5 C4 125.13(18) . .
O5 C5 C6 115.14(19) . .
C4 C5 C6 119.72(19) . .
C1 C6 C5 120.82(19) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
O2 C7 O1 122.61(18) . .
O2 C7 C1 120.71(19) . .
O1 C7 C1 116.68(19) . .
O4 C8 O3 121.76(18) . .
O4 C8 C3 118.55(18) . .
O3 C8 C3 119.69(16) . .
O4 C8 Cd2 58.36(11) . 1_544
O3 C8 Cd2 63.41(10) . 1_544
C3 C8 Cd2 176.89(13) . 1_544
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 119.90(19) . .
C15 C10 C16 119.09(16) . .
C11 C10 C16 121.01(18) . .
C12 C11 C10 119.56(18) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 120.21(17) . .
C11 C12 C17 121.45(18) . .
C13 C12 C17 118.32(19) . .
C14 C13 C12 119.5(2) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
O10 C14 C15 115.33(18) . .
O10 C14 C13 124.5(2) . .
C15 C14 C13 120.1(2) . .
C10 C15 C14 120.70(18) . .
C10 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
O6 C16 O7 121.45(19) . .
O6 C16 C10 118.66(18) . .
O7 C16 C10 119.88(17) . .
O9 C17 O8 122.23(18) . .
O9 C17 C12 118.46(19) . .
O8 C17 C12 119.30(19) . .
O10 C18 H18A 109.5 . .
O10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 N1 114.1(2) . .
N2 C19 H19 122.9 . .
N1 C19 H19 122.9 . .
N3 C20 N1 109.96(18) . .
N3 C20 H20 125.0 . .
N1 C20 H20 125.0 . .
N3 C21 C22 110.29(19) . .
N3 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
N3 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C21 C22 C23 113.1(2) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
N4 C23 C22 113.49(17) . .
N4 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
N4 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N4 C24 N6 110.16(19) . .
N4 C24 H24 124.9 . .
N6 C24 H24 124.9 . .
N5 C25 N6 114.68(18) . .
N5 C25 H25 122.7 . .
N6 C25 H25 122.7 . .
N8 C26 N7 114.2(2) . .
N8 C26 H26 122.9 . .
N7 C26 H26 122.9 . .
N9 C27 N7 110.19(17) . .
N9 C27 H27 124.9 . .
N7 C27 H27 124.9 . .
N9 C28 C29 110.1(2) . .
N9 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N9 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.2 . .
C28 C29 C30 113.9(2) . .
C28 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
C28 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
N10 C30 C29 113.02(19) . .
N10 C30 H30A 109.0 . .
C29 C30 H30A 109.0 . .
N10 C30 H30B 109.0 . .
C29 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
N12 C31 N10 110.6(2) . .
N12 C31 H31 124.7 . .
N10 C31 H31 124.7 . .
N11 C32 N12 114.7(2) . .
N11 C32 H32 122.6 . .
N12 C32 H32 122.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2298(14) .
Cd1 N12 2.2964(18) 1_545
Cd1 O11 2.3299(16) .
Cd1 N1 2.3400(18) .
Cd1 O6 2.3574(16) .
Cd1 O7 2.4706(14) .
Cd2 O12 2.3032(15) .
Cd2 O9 2.3137(14) .
Cd2 N7 2.3213(17) .
Cd2 N6 2.3268(17) 1_556
Cd2 O4 2.3562(15) 1_566
Cd2 O3 2.4664(14) 1_566
Cd2 O8 2.6310(16) .
Cd2 C8 2.758(2) 1_566
O1 C7 1.255(3) .
O2 C7 1.251(3) .
O2 O14 3.473(3) .
O3 C8 1.260(2) .
O3 Cd2 2.4664(14) 1_544
O4 C8 1.252(2) .
O4 Cd2 2.3562(15) 1_544
O5 C5 1.370(3) .
O5 C9 1.409(3) .
O6 C16 1.248(2) .
O7 C16 1.260(2) .
O8 C17 1.265(3) .
O9 C17 1.240(3) .
O10 C14 1.367(3) .
O10 C18 1.410(3) .
O11 H1W 0.8377 .
O11 H2W 0.8315 .
O12 H3W 0.8324 .
O12 H4W 0.8268 .
O13 H5W 0.8283 .
O13 H6W 0.8324 .
O16 H12W 0.8344 .
O16 H11W 0.8496 .
O16 H12W 0.8344 .
O17 H13W 0.8319 .
O17 H14W 0.8368 .
O15 O18 2.758(4) .
O15 H10W 0.8320 .
O15 H9W 0.8291 .
O18 O14 2.971(4) .
O18 H15W 0.8307 .
O18 H16W 0.8561 .
O14 H8W 0.8310 .
O14 H7W 0.8432 .
O19 H17W 0.8324 .
O19 H18W 0.8409 .
N1 C20 1.326(3) .
N1 C19 1.345(3) .
N2 C19 1.314(3) .
N2 N3 1.360(2) .
N3 C20 1.320(3) .
N3 C21 1.470(3) .
N4 C24 1.320(3) .
N4 N5 1.361(2) .
N4 C23 1.465(3) .
N5 C25 1.310(3) .
N6 C24 1.329(2) .
N6 C25 1.344(3) .
N6 Cd2 2.3268(17) 1_554
N7 C27 1.328(3) .
N7 C26 1.356(3) .
N8 C26 1.318(3) .
N8 N9 1.363(2) .
N9 C27 1.317(3) .
N9 C28 1.467(3) .
N10 C31 1.319(3) .
N10 N11 1.360(3) .
N10 C30 1.470(3) .
N11 C32 1.309(3) .
N12 C31 1.317(3) .
N12 C32 1.345(3) .
N12 Cd1 2.2964(18) 1_565
C1 C6 1.385(3) .
C1 C2 1.393(3) .
C1 C7 1.505(3) .
C2 C3 1.383(2) .
C2 H2 0.9300 .
C3 C4 1.395(3) .
C3 C8 1.506(3) .
C4 C5 1.381(3) .
C4 H4 0.9300 .
C5 C6 1.390(3) .
C6 H6 0.9300 .
C8 Cd2 2.758(2) 1_544
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.375(3) .
C10 C11 1.394(2) .
C10 C16 1.500(3) .
C11 C12 1.393(3) .
C11 H11 0.9300 .
C12 C13 1.393(3) .
C12 C17 1.509(3) .
C13 C14 1.387(3) .
C13 H13 0.9300 .
C14 C15 1.382(3) .
C15 H15 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.514(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.523(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.508(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.523(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31 0.9300 .
C32 H32 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
_geom_hbond_site_symmetry_A
O19 H18W O10 0.84 2.09 2.918(3) 169.7 2_666
O19 H17W O8 0.83 2.03 2.794(3) 151.7 .
O14 H8W O8 0.83 2.09 2.875(3) 158.4 2_656
O18 H16W O15 0.86 1.99 2.758(4) 148.4 .
O18 H15W O19 0.83 1.92 2.742(4) 171.1 2_656
O15 H9W O17 0.83 1.91 2.734(3) 177.0 2_656
O15 H10W O13 0.83 2.15 2.801(3) 134.8 1_445
O17 H14W O5 0.84 2.57 3.309(3) 148.4 2_656
O17 H13W N5 0.83 2.23 3.025(3) 159.4 1_556
O16 H11W O18 0.85 1.91 2.758(4) 179.4 1_665
O13 H5W O16 0.83 2.10 2.885(3) 157.0 .
O13 H6W O2 0.83 1.91 2.722(3) 166.1 1_565
O12 H4W O3 0.83 1.86 2.685(2) 172.9 2_656
O12 H3W O13 0.83 2.00 2.809(2) 162.6 2_666
O11 H2W O14 0.83 1.92 2.749(2) 173.8 .
O11 H1W O7 0.84 1.90 2.722(2) 168.3 2_656
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
N12 Cd1 O1 C7 -9.36(18) 1_545 .
O11 Cd1 O1 C7 -92.60(14) . .
N1 Cd1 O1 C7 86.64(14) . .
O6 Cd1 O1 C7 178.84(14) . .
O7 Cd1 O1 C7 -171.20(12) . .
O1 Cd1 O6 C16 169.39(12) . .
N12 Cd1 O6 C16 -2.79(16) 1_545 .
O11 Cd1 O6 C16 87.97(12) . .
N1 Cd1 O6 C16 -102.98(12) . .
O7 Cd1 O6 C16 -2.56(11) . .
O1 Cd1 O7 C16 -9.81(15) . .
N12 Cd1 O7 C16 -177.63(12) 1_545 .
O11 Cd1 O7 C16 -85.52(12) . .
N1 Cd1 O7 C16 88.00(12) . .
O6 Cd1 O7 C16 2.53(11) . .
O12 Cd2 O8 C17 78.25(13) . .
O9 Cd2 O8 C17 -0.25(12) . .
N7 Cd2 O8 C17 -92.77(13) . .
N6 Cd2 O8 C17 170.77(13) 1_556 .
O4 Cd2 O8 C17 -9.04(16) 1_566 .
O3 Cd2 O8 C17 178.6(2) 1_566 .
C8 Cd2 O8 C17 -12.2(3) 1_566 .
O12 Cd2 O9 C17 -97.05(14) . .
N7 Cd2 O9 C17 87.37(14) . .
N6 Cd2 O9 C17 -12.64(17) 1_556 .
O4 Cd2 O9 C17 174.46(14) 1_566 .
O3 Cd2 O9 C17 -179.35(12) 1_566 .
O8 Cd2 O9 C17 0.26(12) . .
C8 Cd2 O9 C17 177.03(13) 1_566 .
O15 O18 O14 O2 121.2(3) . .
C7 O2 O14 O18 -92.7(3) . .
O1 Cd1 N1 C20 25.69(17) . .
N12 Cd1 N1 C20 163.71(17) 1_545 .
O11 Cd1 N1 C20 29.6(4) . .
O6 Cd1 N1 C20 -60.23(17) . .
O7 Cd1 N1 C20 -113.88(17) . .
O1 Cd1 N1 C19 -154.5(2) . .
N12 Cd1 N1 C19 -16.5(2) 1_545 .
O11 Cd1 N1 C19 -150.6(3) . .
O6 Cd1 N1 C19 119.6(2) . .
O7 Cd1 N1 C19 65.9(2) . .
C19 N2 N3 C20 0.5(3) . .
C19 N2 N3 C21 -178.9(2) . .
C24 N4 N5 C25 0.4(2) . .
C23 N4 N5 C25 -179.57(18) . .
O12 Cd2 N7 C27 -18.5(5) . .
O9 Cd2 N7 C27 10.36(18) . .
N6 Cd2 N7 C27 146.79(17) 1_556 .
O4 Cd2 N7 C27 -76.40(17) 1_566 .
O3 Cd2 N7 C27 -130.32(18) 1_566 .
O8 Cd2 N7 C27 62.48(18) . .
C8 Cd2 N7 C27 -103.22(18) 1_566 .
O12 Cd2 N7 C26 150.1(3) . .
O9 Cd2 N7 C26 178.9(2) . .
N6 Cd2 N7 C26 -44.6(2) 1_556 .
O4 Cd2 N7 C26 92.2(2) 1_566 .
O3 Cd2 N7 C26 38.2(2) 1_566 .
O8 Cd2 N7 C26 -129.0(2) . .
C8 Cd2 N7 C26 65.3(2) 1_566 .
C26 N8 N9 C27 2.5(3) . .
C26 N8 N9 C28 -177.7(2) . .
C31 N10 N11 C32 -0.9(3) . .
C30 N10 N11 C32 -179.5(2) . .
C6 C1 C2 C3 0.5(3) . .
C7 C1 C2 C3 -177.07(18) . .
C1 C2 C3 C4 -0.3(3) . .
C1 C2 C3 C8 179.12(17) . .
C2 C3 C4 C5 -0.4(3) . .
C8 C3 C4 C5 -179.79(18) . .
C9 O5 C5 C4 -3.7(3) . .
C9 O5 C5 C6 175.3(2) . .
C3 C4 C5 O5 179.77(19) . .
C3 C4 C5 C6 0.8(3) . .
C2 C1 C6 C5 -0.1(3) . .
C7 C1 C6 C5 177.59(19) . .
O5 C5 C6 C1 -179.64(19) . .
C4 C5 C6 C1 -0.6(3) . .
O14 O2 C7 O1 89.6(2) . .
O14 O2 C7 C1 -90.53(19) . .
Cd1 O1 C7 O2 0.1(3) . .
Cd1 O1 C7 C1 -179.72(14) . .
C6 C1 C7 O2 -179.0(2) . .
C2 C1 C7 O2 -1.4(3) . .
C6 C1 C7 O1 0.8(3) . .
C2 C1 C7 O1 178.44(19) . .
Cd2 O4 C8 O3 0.7(2) 1_544 .
Cd2 O4 C8 C3 -179.58(14) 1_544 .
Cd2 O3 C8 O4 -0.64(19) 1_544 .
Cd2 O3 C8 C3 179.61(15) 1_544 .
C2 C3 C8 O4 -177.16(18) . .
C4 C3 C8 O4 2.2(3) . .
C2 C3 C8 O3 2.6(3) . .
C4 C3 C8 O3 -178.01(17) . .
C2 C3 C8 Cd2 176(2) . 1_544
C4 C3 C8 Cd2 -4(3) . 1_544
C15 C10 C11 C12 -0.6(3) . .
C16 C10 C11 C12 178.91(18) . .
C10 C11 C12 C13 0.4(3) . .
C10 C11 C12 C17 -178.01(18) . .
C11 C12 C13 C14 0.4(3) . .
C17 C12 C13 C14 178.85(19) . .
C18 O10 C14 C15 -174.9(2) . .
C18 O10 C14 C13 4.4(3) . .
C12 C13 C14 O10 179.7(2) . .
C12 C13 C14 C15 -1.0(3) . .
C11 C10 C15 C14 0.0(3) . .
C16 C10 C15 C14 -179.52(19) . .
O10 C14 C15 C10 -179.86(19) . .
C13 C14 C15 C10 0.8(3) . .
Cd1 O6 C16 O7 4.8(2) . .
Cd1 O6 C16 C10 -175.54(15) . .
Cd1 O7 C16 O6 -4.52(19) . .
Cd1 O7 C16 C10 175.78(16) . .
C15 C10 C16 O6 7.3(3) . .
C11 C10 C16 O6 -172.26(18) . .
C15 C10 C16 O7 -173.02(18) . .
C11 C10 C16 O7 7.5(3) . .
Cd2 O9 C17 O8 -0.5(2) . .
Cd2 O9 C17 C12 -179.20(15) . .
Cd2 O8 C17 O9 0.4(2) . .
Cd2 O8 C17 C12 179.12(18) . .
C11 C12 C17 O9 178.89(19) . .
C13 C12 C17 O9 0.4(3) . .
C11 C12 C17 O8 0.2(3) . .
C13 C12 C17 O8 -178.31(19) . .
N3 N2 C19 N1 -0.1(3) . .
C20 N1 C19 N2 -0.3(3) . .
Cd1 N1 C19 N2 179.89(17) . .
N2 N3 C20 N1 -0.7(3) . .
C21 N3 C20 N1 178.6(2) . .
C19 N1 C20 N3 0.6(3) . .
Cd1 N1 C20 N3 -179.57(14) . .
C20 N3 C21 C22 -114.6(3) . .
N2 N3 C21 C22 64.6(3) . .
N3 C21 C22 C23 -169.63(16) . .
C24 N4 C23 C22 105.1(3) . .
N5 N4 C23 C22 -75.0(3) . .
C21 C22 C23 N4 -78.6(2) . .
N5 N4 C24 N6 -0.6(2) . .
C23 N4 C24 N6 179.4(2) . .
C25 N6 C24 N4 0.5(2) . .
Cd2 N6 C24 N4 -176.94(13) 1_554 .
N4 N5 C25 N6 -0.1(2) . .
C24 N6 C25 N5 -0.3(3) . .
Cd2 N6 C25 N5 177.14(14) 1_554 .
N9 N8 C26 N7 -1.1(3) . .
C27 N7 C26 N8 -0.6(3) . .
Cd2 N7 C26 N8 -170.94(18) . .
N8 N9 C27 N7 -3.0(3) . .
C28 N9 C27 N7 177.2(2) . .
C26 N7 C27 N9 2.2(3) . .
Cd2 N7 C27 N9 173.40(14) . .
C27 N9 C28 C29 -109.4(3) . .
N8 N9 C28 C29 70.8(3) . .
N9 C28 C29 C30 -171.76(18) . .
C31 N10 C30 C29 111.7(3) . .
N11 N10 C30 C29 -70.0(3) . .
C28 C29 C30 N10 -71.3(3) . .
C32 N12 C31 N10 -0.2(3) . .
Cd1 N12 C31 N10 179.44(14) 1_565 .
N11 N10 C31 N12 0.7(3) . .
C30 N10 C31 N12 179.1(2) . .
N10 N11 C32 N12 0.8(3) . .
C31 N12 C32 N11 -0.4(3) . .
Cd1 N12 C32 N11 179.98(17) 1_565 .
