#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211351.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_7211351
loop_
_publ_author_name
'Wang, Yu-Fang'
Zhuo-Li,
'Sun, Yan-Chun'
'Zhao, Jian-She'
'Wang, Li-Ya'
_publ_section_title
;
 Structural modulation and properties of four cadmium(ii) coordination
 architectures based on
 3-(pyridin-4-yl)-5-(pyrazin-2-yl)-1H-1,2,4-triazole and aromatic
 polycarboxylate ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9980
_journal_paper_doi               10.1039/c3ce41356j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C38 H26 Cd3 N12 O10'
_chemical_formula_weight         1147.91
_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                 121.574(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.817(3)
_cell_length_b                   35.043(11)
_cell_length_c                   14.690(4)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.38
_cell_volume                     3867(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28748
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+4.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5798
_reflns_number_total             7199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41356j.txt
_cod_data_source_block           a
_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_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7211351
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 1.14074(3) 0.651643(7) 0.45750(2) 0.02680(7) Uani 1 1 d .
Cd2 Cd 1.21297(3) 0.650815(7) 0.20342(2) 0.02962(8) Uani 1 1 d .
Cd3 Cd 1.45039(3) 0.501116(7) 1.121133(19) 0.02401(7) Uani 1 1 d .
O1 O 1.2708(4) 0.55002(8) 1.0217(2) 0.0418(7) Uani 1 1 d .
O2 O 1.3625(4) 0.53004(8) 0.9173(2) 0.0477(7) Uani 1 1 d .
O3 O 0.9823(4) 0.65664(9) 0.5484(2) 0.0626(10) Uani 1 1 d .
O4 O 1.2043(4) 0.61685(8) 0.6021(2) 0.0489(8) Uani 1 1 d .
O5 O 1.4252(3) 0.60646(7) 0.30540(19) 0.0346(6) Uani 1 1 d .
O6 O 1.2937(3) 0.62390(7) 0.3900(2) 0.0394(6) Uani 1 1 d .
O7 O 1.4428(4) 0.53520(8) 0.7167(2) 0.0464(7) Uani 1 1 d .
O8 O 1.6878(4) 0.50210(8) 0.7825(2) 0.0462(7) Uani 1 1 d .
O9 O 0.0006(19) 0.7844(4) 0.2041(12) 0.078(4) Uani 0.25 1 d P
H9A H 0.0704 0.7959 0.1897 0.094 Uiso 0.25 1 d PR
H9B H -0.0707 0.7675 0.1616 0.094 Uiso 0.25 1 d PR
O10 O 0.042(2) 0.8092(5) 0.3962(12) 0.092(5) Uani 0.25 1 d P
H10A H 0.0346 0.8330 0.3830 0.137 Uiso 0.25 1 d PR
H10B H 0.0017 0.7967 0.3384 0.137 Uiso 0.25 1 d PR
O11 O 1.2868(3) 0.64144(8) 0.0753(2) 0.0448(7) Uani 1 1 d .
H5W H 1.2665 0.6176 0.0680 0.067 Uiso 1 1 d R
H6W H 1.3882 0.6498 0.0908 0.067 Uiso 1 1 d R
N1 N 0.7552(4) 0.54560(8) -0.0080(2) 0.0282(7) Uani 1 1 d .
N2 N 1.0068(4) 0.59950(8) 0.1205(2) 0.0258(6) Uani 1 1 d .
N3 N 0.9470(4) 0.67548(8) 0.0838(2) 0.0306(7) Uani 1 1 d .
N4 N 0.8854(4) 0.71103(8) 0.0460(2) 0.0346(7) Uani 1 1 d .
N5 N 0.6701(4) 0.66808(8) -0.0573(2) 0.0308(7) Uani 1 1 d .
N6 N 0.3827(4) 0.79840(8) -0.2104(2) 0.0341(7) Uani 1 1 d .
N7 N 0.6824(4) 0.54533(8) 0.2183(2) 0.0296(7) Uani 1 1 d .
N8 N 0.9431(4) 0.59682(8) 0.3511(2) 0.0295(7) Uani 1 1 d .
N9 N 0.9087(4) 0.67376(8) 0.3055(2) 0.0293(7) Uani 1 1 d .
N10 N 0.8508(4) 0.70989(8) 0.2706(2) 0.0322(7) Uani 1 1 d .
N11 N 0.6287(4) 0.66824(8) 0.1703(2) 0.0301(7) Uani 1 1 d .
N12 N 0.3353(4) 0.79919(9) 0.0313(2) 0.0363(7) Uani 1 1 d .
C1 C 0.9174(5) 0.53530(10) 0.0719(3) 0.0314(8) Uani 1 1 d .
H1 H 0.9467 0.5095 0.0840 0.038 Uiso 1 1 calc R
C2 C 1.0416(4) 0.56214(10) 0.1364(3) 0.0295(8) Uani 1 1 d .
H2 H 1.1522 0.5541 0.1923 0.035 Uiso 1 1 calc R
C3 C 0.7197(4) 0.58270(10) -0.0247(3) 0.0268(8) Uani 1 1 d .
H3 H 0.6084 0.5905 -0.0803 0.032 Uiso 1 1 calc R
C4 C 0.8445(4) 0.60998(10) 0.0386(3) 0.0242(7) Uani 1 1 d .
C5 C 0.8172(4) 0.65124(9) 0.0205(3) 0.0259(7) Uani 1 1 d .
C6 C 0.7193(5) 0.70514(10) -0.0377(3) 0.0306(8) Uani 1 1 d .
C7 C 0.6038(5) 0.73694(10) -0.0986(3) 0.0306(8) Uani 1 1 d .
C8 C 0.6660(5) 0.77445(10) -0.0753(3) 0.0340(9) Uani 1 1 d .
H8 H 0.7831 0.7794 -0.0217 0.041 Uiso 1 1 calc R
C9 C 0.5535(5) 0.80389(11) -0.1317(3) 0.0351(9) Uani 1 1 d .
H9 H 0.5967 0.8287 -0.1150 0.042 Uiso 1 1 calc R
C10 C 0.3235(5) 0.76245(11) -0.2339(3) 0.0385(9) Uani 1 1 d .
H10 H 0.2066 0.7583 -0.2890 0.046 Uiso 1 1 calc R
C11 C 0.4275(5) 0.73130(11) -0.1803(3) 0.0369(9) Uani 1 1 d .
H11 H 0.3807 0.7068 -0.1985 0.044 Uiso 1 1 calc R
C12 C 0.8353(5) 0.53351(10) 0.3032(3) 0.0330(9) Uani 1 1 d .
H12 H 0.8554 0.5075 0.3176 0.040 Uiso 1 1 calc R
C13 C 0.9640(5) 0.55946(10) 0.3697(3) 0.0349(9) Uani 1 1 d .
H13 H 1.0683 0.5506 0.4292 0.042 Uiso 1 1 calc R
C14 C 0.6608(5) 0.58271(10) 0.1982(3) 0.0307(8) Uani 1 1 d .
H14 H 0.5561 0.5915 0.1387 0.037 Uiso 1 1 calc R
C15 C 0.7914(4) 0.60884(10) 0.2641(3) 0.0260(8) Uani 1 1 d .
C16 C 0.7747(4) 0.65015(10) 0.2450(3) 0.0279(8) Uani 1 1 d .
C17 C 0.6829(5) 0.70515(10) 0.1891(3) 0.0288(8) Uani 1 1 d .
C18 C 0.5657(5) 0.73766(10) 0.1326(3) 0.0309(8) Uani 1 1 d .
C19 C 0.6186(5) 0.77471(11) 0.1662(3) 0.0423(10) Uani 1 1 d .
H19 H 0.7325 0.7797 0.2238 0.051 Uiso 1 1 calc R
C20 C 0.5016(5) 0.80416(12) 0.1140(3) 0.0438(10) Uani 1 1 d .
H20 H 0.5401 0.8289 0.1374 0.053 Uiso 1 1 calc R
C21 C 0.2859(5) 0.76334(12) -0.0018(3) 0.0476(11) Uani 1 1 d .
H21 H 0.1718 0.7591 -0.0600 0.057 Uiso 1 1 calc R
C22 C 0.3948(6) 0.73230(12) 0.0456(3) 0.0487(11) Uani 1 1 d .
H22 H 0.3541 0.7079 0.0195 0.058 Uiso 1 1 calc R
C23 C 1.4067(4) 0.60380(9) 0.3846(3) 0.0243(7) Uani 1 1 d .
C24 C 1.5209(4) 0.57584(10) 0.4703(3) 0.0272(8) Uani 1 1 d .
C25 C 1.6645(6) 0.56048(13) 0.4680(3) 0.0491(12) Uani 1 1 d .
H25 H 1.6855 0.5680 0.4148 0.059 Uiso 1 1 calc R
C26 C 1.7747(6) 0.53455(15) 0.5430(4) 0.0673(16) Uani 1 1 d .
H26 H 1.8706 0.5245 0.5410 0.081 Uiso 1 1 calc R
C27 C 1.7442(6) 0.52318(13) 0.6218(4) 0.0535(13) Uani 1 1 d .
H27 H 1.8193 0.5054 0.6724 0.064 Uiso 1 1 calc R
C28 C 1.6035(5) 0.53793(10) 0.6266(3) 0.0317(8) Uani 1 1 d .
C29 C 1.4922(4) 0.56481(10) 0.5511(3) 0.0272(8) Uani 1 1 d .
H29 H 1.3987 0.5754 0.5546 0.033 Uiso 1 1 calc R
C30 C 1.5740(5) 0.52439(10) 0.7132(3) 0.0300(8) Uani 1 1 d .
C31 C 1.2679(4) 0.55099(9) 0.9349(3) 0.0252(7) Uani 1 1 d .
C32 C 1.1417(5) 0.57829(10) 0.8510(3) 0.0299(8) Uani 1 1 d .
C33 C 0.9989(5) 0.59240(13) 0.8558(3) 0.0466(11) Uani 1 1 d .
H33 H 0.9820 0.5844 0.9103 0.056 Uiso 1 1 calc R
C34 C 0.8826(6) 0.61793(16) 0.7812(4) 0.0698(17) Uani 1 1 d .
H34 H 0.7855 0.6267 0.7839 0.084 Uiso 1 1 calc R
C35 C 0.9098(6) 0.63057(15) 0.7022(4) 0.0624(14) Uani 1 1 d .
H35 H 0.8318 0.6482 0.6523 0.075 Uiso 1 1 calc R
C36 C 1.0523(5) 0.61723(12) 0.6964(3) 0.0387(10) Uani 1 1 d .
C37 C 1.1672(5) 0.59029(10) 0.7702(3) 0.0306(8) Uani 1 1 d .
H37 H 1.2605 0.5804 0.7652 0.037 Uiso 1 1 calc R
C38 C 1.0813(5) 0.63110(11) 0.6104(3) 0.0376(9) Uani 1 1 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'
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'
O O 0.0106 0.0060 '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
N9 Cd1 O4 140.93(11) . .
N9 Cd1 N12 106.38(11) . 4_676
O4 Cd1 N12 102.04(12) . 4_676
N9 Cd1 O6 98.90(10) . .
O4 Cd1 O6 105.63(9) . .
N12 Cd1 O6 93.47(11) 4_676 .
N9 Cd1 O3 92.04(11) . .
O4 Cd1 O3 56.10(9) . .
N12 Cd1 O3 101.21(12) 4_676 .
O6 Cd1 O3 158.46(10) . .
N9 Cd1 N8 70.70(10) . .
O4 Cd1 N8 85.51(11) . .
N12 Cd1 N8 169.38(10) 4_676 .
O6 Cd1 N8 77.17(10) . .
O3 Cd1 N8 89.18(11) . .
N9 Cd1 C38 117.12(12) . .
O4 Cd1 C38 28.11(10) . .
N12 Cd1 C38 103.67(12) 4_676 .
O6 Cd1 C38 132.72(10) . .
O3 Cd1 C38 28.00(10) . .
N8 Cd1 C38 86.53(11) . .
N3 Cd2 N6 104.59(11) . 4_676
N3 Cd2 O5 159.69(10) . .
N6 Cd2 O5 95.40(11) 4_676 .
N3 Cd2 O11 92.38(11) . .
N6 Cd2 O11 100.55(11) 4_676 .
O5 Cd2 O11 87.36(9) . .
N3 Cd2 N2 71.69(10) . .
N6 Cd2 N2 172.13(11) 4_676 .
O5 Cd2 N2 88.03(10) . .
O11 Cd2 N2 86.66(10) . .
N3 Cd2 O6 123.99(10) . .
N6 Cd2 O6 87.68(10) 4_676 .
O5 Cd2 O6 52.34(8) . .
O11 Cd2 O6 139.59(9) . .
N2 Cd2 O6 88.83(9) . .
O1 Cd3 O2 123.54(10) . 3_867
O1 Cd3 O8 91.01(9) . 3_867
O2 Cd3 O8 144.30(9) 3_867 3_867
O1 Cd3 N7 89.15(11) . 1_656
O2 Cd3 N7 87.37(11) 3_867 1_656
O8 Cd3 N7 103.30(11) 3_867 1_656
O1 Cd3 N1 92.90(10) . 3_766
O2 Cd3 N1 83.22(11) 3_867 3_766
O8 Cd3 N1 86.60(11) 3_867 3_766
N7 Cd3 N1 169.86(10) 1_656 3_766
O1 Cd3 O7 144.38(9) . 3_867
O2 Cd3 O7 91.90(9) 3_867 3_867
O8 Cd3 O7 55.01(9) 3_867 3_867
N7 Cd3 O7 88.99(10) 1_656 3_867
N1 Cd3 O7 95.06(10) 3_766 3_867
O1 Cd3 C30 118.11(10) . 3_867
O2 Cd3 C30 118.23(10) 3_867 3_867
O8 Cd3 C30 27.64(9) 3_867 3_867
N7 Cd3 C30 97.16(11) 1_656 3_867
N1 Cd3 C30 90.64(11) 3_766 3_867
O7 Cd3 C30 27.37(9) 3_867 3_867
C31 O1 Cd3 108.0(2) . .
C31 O2 Cd3 172.1(3) . 3_867
C38 O3 Cd1 88.0(2) . .
C38 O4 Cd1 94.3(2) . .
C23 O5 Cd2 101.4(2) . .
C23 O6 Cd1 160.1(2) . .
C23 O6 Cd2 85.8(2) . .
Cd1 O6 Cd2 113.89(9) . .
C30 O7 Cd3 89.4(2) . 3_867
C30 O8 Cd3 94.2(2) . 3_867
H9A O9 H9B 120.0 . .
H10A O10 H10B 109.5 . .
Cd2 O11 H5W 96.5 . .
Cd2 O11 H6W 116.0 . .
H5W O11 H6W 119.6 . .
C3 N1 C1 117.7(3) . .
C3 N1 Cd3 121.9(2) . 3_766
C1 N1 Cd3 120.3(2) . 3_766
C2 N2 C4 117.4(3) . .
C2 N2 Cd2 127.2(2) . .
C4 N2 Cd2 114.7(2) . .
C5 N3 N4 106.6(3) . .
C5 N3 Cd2 117.7(2) . .
N4 N3 Cd2 134.9(2) . .
C6 N4 N3 104.1(3) . .
C5 N5 C6 100.5(3) . .
C10 N6 C9 117.7(3) . .
C10 N6 Cd2 123.1(2) . 4_475
C9 N6 Cd2 119.1(2) . 4_475
C14 N7 C12 118.0(3) . .
C14 N7 Cd3 122.2(2) . 1_454
C12 N7 Cd3 119.5(2) . 1_454
C13 N8 C15 117.8(3) . .
C13 N8 Cd1 130.4(2) . .
C15 N8 Cd1 111.8(2) . .
C16 N9 N10 107.5(3) . .
C16 N9 Cd1 118.7(2) . .
N10 N9 Cd1 131.8(2) . .
C17 N10 N9 104.0(3) . .
C16 N11 C17 101.5(3) . .
C21 N12 C20 116.5(3) . .
C21 N12 Cd1 121.4(3) . 4_475
C20 N12 Cd1 122.0(3) . 4_475
N1 C1 C2 121.2(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N2 C2 C1 121.4(3) . .
N2 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
N1 C3 C4 121.5(3) . .
N1 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
N2 C4 C3 120.6(3) . .
N2 C4 C5 115.2(3) . .
C3 C4 C5 124.2(3) . .
N3 C5 N5 114.1(3) . .
N3 C5 C4 120.1(3) . .
N5 C5 C4 125.7(3) . .
N4 C6 N5 114.6(3) . .
N4 C6 C7 121.3(3) . .
N5 C6 C7 124.1(3) . .
C11 C7 C8 117.5(3) . .
C11 C7 C6 121.8(3) . .
C8 C7 C6 120.7(3) . .
C9 C8 C7 119.6(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
N6 C9 C8 122.8(4) . .
N6 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
N6 C10 C11 123.1(4) . .
N6 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C10 C11 C7 119.3(4) . .
C10 C11 H11 120.4 . .
C7 C11 H11 120.4 . .
N7 C12 C13 120.6(3) . .
N7 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
N8 C13 C12 121.9(3) . .
N8 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
N7 C14 C15 121.4(3) . .
N7 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
N8 C15 C14 120.3(3) . .
N8 C15 C16 116.2(3) . .
C14 C15 C16 123.6(3) . .
N9 C16 N11 113.0(3) . .
N9 C16 C15 121.4(3) . .
N11 C16 C15 125.6(3) . .
N10 C17 N11 114.0(3) . .
N10 C17 C18 122.0(3) . .
N11 C17 C18 123.8(3) . .
C19 C18 C22 117.2(3) . .
C19 C18 C17 121.5(3) . .
C22 C18 C17 121.3(3) . .
C20 C19 C18 119.5(4) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
N12 C20 C19 123.7(4) . .
N12 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
N12 C21 C22 123.5(4) . .
N12 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C21 C22 C18 119.5(4) . .
C21 C22 H22 120.2 . .
C18 C22 H22 120.2 . .
O6 C23 O5 120.4(3) . .
O6 C23 C24 121.5(3) . .
O5 C23 C24 118.1(3) . .
C29 C24 C25 119.2(3) . .
C29 C24 C23 123.9(3) . .
C25 C24 C23 116.9(3) . .
C26 C25 C24 120.6(4) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.1(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.7(4) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C29 119.4(3) . .
C27 C28 C30 118.9(3) . .
C29 C28 C30 121.7(3) . .
C24 C29 C28 120.0(3) . .
C24 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
O7 C30 O8 121.3(3) . .
O7 C30 C28 121.1(3) . .
O8 C30 C28 117.6(3) . .
O7 C30 Cd3 63.19(19) . 3_867
O8 C30 Cd3 58.13(18) . 3_867
C28 C30 Cd3 175.4(3) . 3_867
O2 C31 O1 122.4(3) . .
O2 C31 C32 120.0(3) . .
O1 C31 C32 117.5(3) . .
C37 C32 C33 119.6(3) . .
C37 C32 C31 121.1(3) . .
C33 C32 C31 119.3(3) . .
C34 C33 C32 120.7(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.8(4) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C37 119.6(4) . .
C35 C36 C38 120.3(3) . .
C37 C36 C38 120.1(3) . .
C32 C37 C36 119.7(3) . .
C32 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
O3 C38 O4 121.5(4) . .
O3 C38 C36 119.1(3) . .
O4 C38 C36 119.4(3) . .
O3 C38 Cd1 64.0(2) . .
O4 C38 Cd1 57.56(19) . .
C36 C38 Cd1 176.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N9 2.233(3) .
Cd1 O4 2.251(3) .
Cd1 N12 2.267(3) 4_676
Cd1 O6 2.269(3) .
Cd1 O3 2.391(3) .
Cd1 N8 2.514(3) .
Cd1 C38 2.659(4) .
Cd2 N3 2.240(3) .
Cd2 N6 2.242(3) 4_676
Cd2 O5 2.286(2) .
Cd2 O11 2.314(3) .
Cd2 N2 2.388(3) .
Cd2 O6 2.620(3) .
Cd3 O1 2.271(2) .
Cd3 O2 2.282(3) 3_867
Cd3 O8 2.304(3) 3_867
Cd3 N7 2.359(3) 1_656
Cd3 N1 2.361(3) 3_766
Cd3 O7 2.415(3) 3_867
Cd3 C30 2.706(4) 3_867
O1 C31 1.262(4) .
O2 C31 1.236(4) .
O2 Cd3 2.282(3) 3_867
O3 C38 1.249(4) .
O4 C38 1.256(4) .
O5 C23 1.261(4) .
O6 C23 1.256(4) .
O7 C30 1.244(4) .
O7 Cd3 2.415(3) 3_867
O8 C30 1.258(4) .
O8 Cd3 2.304(3) 3_867
O9 H9A 0.8500 .
O9 H9B 0.8499 .
O10 H10A 0.8501 .
O10 H10B 0.8500 .
O11 H5W 0.8501 .
O11 H6W 0.8500 .
N1 C3 1.330(4) .
N1 C1 1.340(4) .
N1 Cd3 2.361(3) 3_766
N2 C2 1.337(4) .
N2 C4 1.352(4) .
N3 C5 1.334(4) .
N3 N4 1.356(4) .
N4 C6 1.346(4) .
N5 C5 1.336(4) .
N5 C6 1.352(4) .
N6 C10 1.338(5) .
N6 C9 1.348(5) .
N6 Cd2 2.242(3) 4_475
N7 C14 1.335(4) .
N7 C12 1.336(4) .
N7 Cd3 2.359(3) 1_454
N8 C13 1.330(4) .
N8 C15 1.345(4) .
N9 C16 1.330(4) .
N9 N10 1.361(4) .
N10 C17 1.341(4) .
N11 C16 1.336(4) .
N11 C17 1.356(4) .
N12 C21 1.335(5) .
N12 C20 1.338(5) .
N12 Cd1 2.267(3) 4_475
C1 C2 1.377(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.385(5) .
C3 H3 0.9300 .
C4 C5 1.467(5) .
C6 C7 1.458(5) .
C7 C11 1.394(5) .
C7 C8 1.396(5) .
C8 C9 1.369(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.377(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.381(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.391(5) .
C14 H14 0.9300 .
C15 C16 1.467(5) .
C17 C18 1.468(5) .
C18 C19 1.380(5) .
C18 C22 1.387(5) .
C19 C20 1.375(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.375(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.493(4) .
C24 C29 1.391(5) .
C24 C25 1.393(5) .
C25 C26 1.365(6) .
C25 H25 0.9300 .
C26 C27 1.377(6) .
C26 H26 0.9300 .
C27 C28 1.379(5) .
C27 H27 0.9300 .
C28 C29 1.393(5) .
C28 C30 1.502(5) .
C29 H29 0.9300 .
C30 Cd3 2.706(4) 3_867
C31 C32 1.496(5) .
C32 C37 1.384(5) .
C32 C33 1.388(5) .
C33 C34 1.370(5) .
C33 H33 0.9300 .
C34 C35 1.375(6) .
C34 H34 0.9300 .
C35 C36 1.385(6) .
C35 H35 0.9300 .
C36 C37 1.394(5) .
C36 C38 1.495(5) .
C37 H37 0.9300 .
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
O2 Cd3 O1 C31 12.9(3) 3_867 .
O8 Cd3 O1 C31 -157.6(2) 3_867 .
N7 Cd3 O1 C31 99.1(2) 1_656 .
N1 Cd3 O1 C31 -70.9(2) 3_766 .
O7 Cd3 O1 C31 -173.8(2) 3_867 .
C30 Cd3 O1 C31 -163.2(2) 3_867 .
N9 Cd1 O3 C38 154.8(3) . .
O4 Cd1 O3 C38 -1.0(2) . .
N12 Cd1 O3 C38 -98.1(3) 4_676 .
O6 Cd1 O3 C38 34.0(5) . .
N8 Cd1 O3 C38 84.1(3) . .
N9 Cd1 O4 C38 -39.5(3) . .
N12 Cd1 O4 C38 96.5(3) 4_676 .
O6 Cd1 O4 C38 -166.4(2) . .
O3 Cd1 O4 C38 1.0(2) . .
N8 Cd1 O4 C38 -91.0(3) . .
N3 Cd2 O5 C23 -86.4(4) . .
N6 Cd2 O5 C23 83.5(2) 4_676 .
O11 Cd2 O5 C23 -176.2(2) . .
N2 Cd2 O5 C23 -89.4(2) . .
O6 Cd2 O5 C23 0.64(19) . .
N9 Cd1 O6 C23 -167.4(7) . .
O4 Cd1 O6 C23 -18.1(7) . .
N12 Cd1 O6 C23 85.4(7) 4_676 .
O3 Cd1 O6 C23 -47.8(9) . .
N8 Cd1 O6 C23 -99.7(7) . .
C38 Cd1 O6 C23 -26.8(8) . .
N9 Cd1 O6 Cd2 21.89(13) . .
O4 Cd1 O6 Cd2 171.18(11) . .
N12 Cd1 O6 Cd2 -85.29(13) 4_676 .
O3 Cd1 O6 Cd2 141.5(3) . .
N8 Cd1 O6 Cd2 89.64(12) . .
C38 Cd1 O6 Cd2 162.48(13) . .
N3 Cd2 O6 C23 154.66(19) . .
N6 Cd2 O6 C23 -99.3(2) 4_676 .
O5 Cd2 O6 C23 -0.63(19) . .
O11 Cd2 O6 C23 4.3(3) . .
N2 Cd2 O6 C23 87.8(2) . .
N3 Cd2 O6 Cd1 -28.51(16) . .
N6 Cd2 O6 Cd1 77.56(13) 4_676 .
O5 Cd2 O6 Cd1 176.21(17) . .
O11 Cd2 O6 Cd1 -178.85(11) . .
N2 Cd2 O6 Cd1 -95.38(12) . .
N3 Cd2 N2 C2 176.5(3) . .
N6 Cd2 N2 C2 -120.6(7) 4_676 .
O5 Cd2 N2 C2 -4.6(3) . .
O11 Cd2 N2 C2 82.9(3) . .
O6 Cd2 N2 C2 -56.9(3) . .
N3 Cd2 N2 C4 6.4(2) . .
N6 Cd2 N2 C4 69.3(8) 4_676 .
O5 Cd2 N2 C4 -174.7(2) . .
O11 Cd2 N2 C4 -87.2(2) . .
O6 Cd2 N2 C4 132.9(2) . .
N6 Cd2 N3 C5 -179.7(3) 4_676 .
O5 Cd2 N3 C5 -10.0(5) . .
O11 Cd2 N3 C5 78.8(3) . .
N2 Cd2 N3 C5 -6.9(2) . .
O6 Cd2 N3 C5 -82.5(3) . .
N6 Cd2 N3 N4 12.2(4) 4_676 .
O5 Cd2 N3 N4 -178.1(3) . .
O11 Cd2 N3 N4 -89.3(3) . .
N2 Cd2 N3 N4 -175.0(4) . .
O6 Cd2 N3 N4 109.4(3) . .
C5 N3 N4 C6 0.8(4) . .
Cd2 N3 N4 C6 169.8(3) . .
N9 Cd1 N8 C13 175.7(3) . .
O4 Cd1 N8 C13 -35.8(3) . .
N12 Cd1 N8 C13 99.9(6) 4_676 .
O6 Cd1 N8 C13 71.3(3) . .
O3 Cd1 N8 C13 -91.9(3) . .
C38 Cd1 N8 C13 -64.0(3) . .
N9 Cd1 N8 C15 -6.6(2) . .
O4 Cd1 N8 C15 141.9(2) . .
N12 Cd1 N8 C15 -82.4(6) 4_676 .
O6 Cd1 N8 C15 -111.0(2) . .
O3 Cd1 N8 C15 85.8(2) . .
C38 Cd1 N8 C15 113.7(2) . .
O4 Cd1 N9 C16 -46.0(3) . .
N12 Cd1 N9 C16 179.0(3) 4_676 .
O6 Cd1 N9 C16 82.7(3) . .
O3 Cd1 N9 C16 -78.7(3) . .
N8 Cd1 N9 C16 9.8(2) . .
C38 Cd1 N9 C16 -65.7(3) . .
O4 Cd1 N9 N10 115.4(3) . .
N12 Cd1 N9 N10 -19.6(3) 4_676 .
O6 Cd1 N9 N10 -115.9(3) . .
O3 Cd1 N9 N10 82.7(3) . .
N8 Cd1 N9 N10 171.1(3) . .
C38 Cd1 N9 N10 95.7(3) . .
C16 N9 N10 C17 -0.6(4) . .
Cd1 N9 N10 C17 -163.5(2) . .
C3 N1 C1 C2 1.8(5) . .
Cd3 N1 C1 C2 177.6(3) 3_766 .
C4 N2 C2 C1 0.1(5) . .
Cd2 N2 C2 C1 -169.8(3) . .
N1 C1 C2 N2 -1.5(6) . .
C1 N1 C3 C4 -0.8(5) . .
Cd3 N1 C3 C4 -176.5(2) 3_766 .
C2 N2 C4 C3 0.9(5) . .
Cd2 N2 C4 C3 172.0(2) . .
C2 N2 C4 C5 -176.3(3) . .
Cd2 N2 C4 C5 -5.2(4) . .
N1 C3 C4 N2 -0.6(5) . .
N1 C3 C4 C5 176.4(3) . .
N4 N3 C5 N5 -0.8(4) . .
Cd2 N3 C5 N5 -172.0(2) . .
N4 N3 C5 C4 178.3(3) . .
Cd2 N3 C5 C4 7.0(4) . .
C6 N5 C5 N3 0.3(4) . .
C6 N5 C5 C4 -178.6(3) . .
N2 C4 C5 N3 -0.9(5) . .
C3 C4 C5 N3 -178.0(3) . .
N2 C4 C5 N5 178.0(3) . .
C3 C4 C5 N5 0.9(6) . .
N3 N4 C6 N5 -0.7(4) . .
N3 N4 C6 C7 177.7(3) . .
C5 N5 C6 N4 0.3(4) . .
C5 N5 C6 C7 -178.0(3) . .
N4 C6 C7 C11 -175.3(4) . .
N5 C6 C7 C11 2.9(6) . .
N4 C6 C7 C8 3.6(6) . .
N5 C6 C7 C8 -178.2(4) . .
C11 C7 C8 C9 0.6(6) . .
C6 C7 C8 C9 -178.3(3) . .
C10 N6 C9 C8 -0.7(6) . .
Cd2 N6 C9 C8 -179.9(3) 4_475 .
C7 C8 C9 N6 -0.3(6) . .
C9 N6 C10 C11 1.3(6) . .
Cd2 N6 C10 C11 -179.5(3) 4_475 .
N6 C10 C11 C7 -1.0(6) . .
C8 C7 C11 C10 0.0(6) . .
C6 C7 C11 C10 178.8(4) . .
C14 N7 C12 C13 2.2(5) . .
Cd3 N7 C12 C13 -171.3(3) 1_454 .
C15 N8 C13 C12 -0.4(5) . .
Cd1 N8 C13 C12 177.2(3) . .
N7 C12 C13 N8 -1.5(6) . .
C12 N7 C14 C15 -1.2(5) . .
Cd3 N7 C14 C15 172.2(3) 1_454 .
C13 N8 C15 C14 1.4(5) . .
Cd1 N8 C15 C14 -176.6(3) . .
C13 N8 C15 C16 -178.8(3) . .
Cd1 N8 C15 C16 3.2(4) . .
N7 C14 C15 N8 -0.7(5) . .
N7 C14 C15 C16 179.6(3) . .
N10 N9 C16 N11 0.3(4) . .
Cd1 N9 C16 N11 165.8(2) . .
N10 N9 C16 C15 -178.0(3) . .
Cd1 N9 C16 C15 -12.5(4) . .
C17 N11 C16 N9 0.2(4) . .
C17 N11 C16 C15 178.4(3) . .
N8 C15 C16 N9 5.5(5) . .
C14 C15 C16 N9 -174.7(3) . .
N8 C15 C16 N11 -172.5(3) . .
C14 C15 C16 N11 7.2(6) . .
N9 N10 C17 N11 0.7(4) . .
N9 N10 C17 C18 175.6(3) . .
C16 N11 C17 N10 -0.6(4) . .
C16 N11 C17 C18 -175.4(3) . .
N10 C17 C18 C19 -5.1(6) . .
N11 C17 C18 C19 169.2(4) . .
N10 C17 C18 C22 177.3(4) . .
N11 C17 C18 C22 -8.3(6) . .
C22 C18 C19 C20 0.7(6) . .
C17 C18 C19 C20 -177.0(4) . .
C21 N12 C20 C19 -1.5(6) . .
Cd1 N12 C20 C19 174.6(3) 4_475 .
C18 C19 C20 N12 0.6(7) . .
C20 N12 C21 C22 1.2(6) . .
Cd1 N12 C21 C22 -175.0(4) 4_475 .
N12 C21 C22 C18 0.0(7) . .
C19 C18 C22 C21 -1.0(6) . .
C17 C18 C22 C21 176.7(4) . .
Cd1 O6 C23 O5 -170.4(5) . .
Cd2 O6 C23 O5 1.0(3) . .
Cd1 O6 C23 C24 10.4(9) . .
Cd2 O6 C23 C24 -178.1(3) . .
Cd2 O5 C23 O6 -1.2(4) . .
Cd2 O5 C23 C24 178.0(2) . .
O6 C23 C24 C29 11.8(5) . .
O5 C23 C24 C29 -167.4(3) . .
O6 C23 C24 C25 -167.8(4) . .
O5 C23 C24 C25 13.0(5) . .
C29 C24 C25 C26 0.8(7) . .
C23 C24 C25 C26 -179.6(4) . .
C24 C25 C26 C27 0.3(8) . .
C25 C26 C27 C28 -0.5(9) . .
C26 C27 C28 C29 -0.4(7) . .
C26 C27 C28 C30 179.3(5) . .
C25 C24 C29 C28 -1.7(6) . .
C23 C24 C29 C28 178.7(3) . .
C27 C28 C29 C24 1.6(6) . .
C30 C28 C29 C24 -178.2(3) . .
Cd3 O7 C30 O8 1.2(4) 3_867 .
Cd3 O7 C30 C28 -177.9(3) 3_867 .
Cd3 O8 C30 O7 -1.3(4) 3_867 .
Cd3 O8 C30 C28 177.9(3) 3_867 .
C27 C28 C30 O7 -175.7(4) . .
C29 C28 C30 O7 4.1(6) . .
C27 C28 C30 O8 5.1(6) . .
C29 C28 C30 O8 -175.1(4) . .
C27 C28 C30 Cd3 28(3) . 3_867
C29 C28 C30 Cd3 -152(3) . 3_867
Cd3 O2 C31 O1 -127.7(18) 3_867 .
Cd3 O2 C31 C32 53(2) 3_867 .
Cd3 O1 C31 O2 -5.6(4) . .
Cd3 O1 C31 C32 173.3(2) . .
O2 C31 C32 C37 -22.0(5) . .
O1 C31 C32 C37 159.1(3) . .
O2 C31 C32 C33 159.4(4) . .
O1 C31 C32 C33 -19.6(5) . .
C37 C32 C33 C34 0.3(7) . .
C31 C32 C33 C34 178.9(4) . .
C32 C33 C34 C35 -1.7(8) . .
C33 C34 C35 C36 1.0(9) . .
C34 C35 C36 C37 1.1(8) . .
C34 C35 C36 C38 -179.9(5) . .
C33 C32 C37 C36 1.9(6) . .
C31 C32 C37 C36 -176.8(3) . .
C35 C36 C37 C32 -2.5(6) . .
C38 C36 C37 C32 178.5(4) . .
Cd1 O3 C38 O4 1.8(4) . .
Cd1 O3 C38 C36 -178.2(4) . .
Cd1 O4 C38 O3 -1.9(5) . .
Cd1 O4 C38 C36 178.0(3) . .
C35 C36 C38 O3 4.6(7) . .
C37 C36 C38 O3 -176.4(4) . .
C35 C36 C38 O4 -175.3(4) . .
C37 C36 C38 O4 3.6(6) . .
C35 C36 C38 Cd1 -147(5) . .
C37 C36 C38 Cd1 32(5) . .
N9 Cd1 C38 O3 -28.6(3) . .
O4 Cd1 C38 O3 178.2(4) . .
N12 Cd1 C38 O3 88.2(3) 4_676 .
O6 Cd1 C38 O3 -163.8(2) . .
N8 Cd1 C38 O3 -94.8(3) . .
N9 Cd1 C38 O4 153.2(2) . .
N12 Cd1 C38 O4 -90.0(3) 4_676 .
O6 Cd1 C38 O4 18.0(3) . .
O3 Cd1 C38 O4 -178.2(4) . .
N8 Cd1 C38 O4 87.0(3) . .
N9 Cd1 C38 C36 124(5) . .
O4 Cd1 C38 C36 -30(5) . .
N12 Cd1 C38 C36 -120(5) 4_676 .
O6 Cd1 C38 C36 -11(5) . .
O3 Cd1 C38 C36 152(5) . .
N8 Cd1 C38 C36 57(5) . .
