#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501593.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_4501593
loop_
_publ_author_name
'Ma, Lu-Fang'
'Li, Cheng-Peng'
'Wang, Li-Ya'
'Du, Miao'
_publ_section_title
;
 Zn(II) and Cd(II) Coordination Polymers Assembled from a Versatile Tecton
 5-Nitro-1,2,3-benzenetricarboxylic Acid andN,N′-Donor Ancillary
 Coligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2641
_journal_paper_doi               10.1021/cg100139p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C42 H28 Cd3 N6 O16'
_chemical_formula_weight         1209.90
_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                 93.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9286(8)
_cell_length_b                   28.491(2)
_cell_length_c                   14.9067(12)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.50
_cell_volume                     4208.4(6)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27824
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0231
_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)+(0.0226P)²+5.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                7086
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100139p_si_004.cif
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4208.3(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.69788(2) 0.481973(6) 0.659361(12) 0.02206(5) Uani 1 1 d .
Cd2 Cd 0.47889(2) 0.478215(6) 0.883335(12) 0.02290(5) Uani 1 1 d .
Cd3 Cd 1.082455(19) 0.450608(6) 0.689657(12) 0.02182(5) Uani 1 1 d .
O1 O 0.8949(2) 0.43190(7) 0.78288(13) 0.0351(5) Uani 1 1 d .
O2 O 0.7074(2) 0.46947(7) 0.81413(12) 0.0284(4) Uani 1 1 d .
O3 O 0.62652(19) 0.51552(6) 0.98306(12) 0.0263(4) Uani 1 1 d .
O4 O 0.8299(2) 0.54742(7) 0.96625(15) 0.0390(5) Uani 1 1 d .
O5 O 0.7675(2) 0.52354(7) 1.16302(13) 0.0326(5) Uani 1 1 d .
O6 O 0.9250(2) 0.48116(7) 1.23695(13) 0.0361(5) Uani 1 1 d .
O7 O 0.9116(4) 0.31306(9) 1.14243(18) 0.0740(9) Uani 1 1 d .
O8 O 0.9804(5) 0.30283(10) 1.0115(2) 0.1026(14) Uani 1 1 d .
O9 O 0.89750(19) 0.46606(7) 0.58243(12) 0.0295(4) Uani 1 1 d .
O10 O 0.9961(2) 0.39761(8) 0.56613(14) 0.0379(5) Uani 1 1 d .
O11 O 0.64202(18) 0.50289(7) 0.51430(12) 0.0260(4) Uani 1 1 d .
O12 O 0.7766(2) 0.53226(7) 0.41518(13) 0.0297(4) Uani 1 1 d .
O13 O 0.5309(2) 0.50644(7) 0.30910(13) 0.0318(4) Uani 1 1 d .
O14 O 0.5535(2) 0.45703(7) 0.19525(12) 0.0314(4) Uani 1 1 d .
O15 O 0.6561(3) 0.29570(9) 0.26435(19) 0.0623(8) Uani 1 1 d .
O16 O 0.8355(3) 0.28253(8) 0.35015(18) 0.0550(7) Uani 1 1 d .
N1 N 0.9353(3) 0.32747(10) 1.0685(2) 0.0491(7) Uani 1 1 d .
N2 N 0.7465(3) 0.30843(9) 0.31919(17) 0.0391(6) Uani 1 1 d .
N3 N 1.1752(3) 0.38106(8) 0.74042(16) 0.0320(5) Uani 1 1 d .
N4 N 1.2391(3) 0.05873(8) 0.81538(16) 0.0308(5) Uani 1 1 d .
N5 N 0.5061(2) 0.40105(8) 0.91462(15) 0.0279(5) Uani 1 1 d .
N6 N 0.6351(2) 0.09535(8) 1.12645(15) 0.0281(5) Uani 1 1 d .
C1 C 0.8136(3) 0.44641(9) 0.83722(17) 0.0236(6) Uani 1 1 d .
C2 C 0.8400(3) 0.43428(9) 0.93514(17) 0.0222(5) Uani 1 1 d .
C3 C 0.8842(3) 0.38912(10) 0.95650(19) 0.0290(6) Uani 1 1 d .
H3 H 0.9013 0.3677 0.9115 0.035 Uiso 1 1 calc R
C4 C 0.9021(3) 0.37664(10) 1.04583(19) 0.0302(6) Uani 1 1 d .
C5 C 0.8895(3) 0.40806(10) 1.11478(18) 0.0292(6) Uani 1 1 d .
H5 H 0.9082 0.3990 1.1742 0.035 Uiso 1 1 calc R
C6 C 0.8485(3) 0.45347(9) 1.09437(17) 0.0230(5) Uani 1 1 d .
C7 C 0.8165(3) 0.46633(9) 1.00453(17) 0.0213(5) Uani 1 1 d .
C8 C 0.7575(3) 0.51453(9) 0.98241(17) 0.0230(6) Uani 1 1 d .
C9 C 0.8450(3) 0.48862(9) 1.16966(18) 0.0261(6) Uani 1 1 d .
C10 C 0.9110(3) 0.42741(10) 0.54074(17) 0.0259(6) Uani 1 1 d .
C11 C 0.8202(3) 0.41638(9) 0.45761(16) 0.0232(5) Uani 1 1 d .
C12 C 0.7325(3) 0.44926(9) 0.41340(16) 0.0211(5) Uani 1 1 d .
C13 C 0.6560(3) 0.43517(9) 0.33503(17) 0.0220(5) Uani 1 1 d .
C14 C 0.6615(3) 0.38911(9) 0.30446(18) 0.0274(6) Uani 1 1 d .
H14 H 0.6099 0.3799 0.2533 0.033 Uiso 1 1 calc R
C15 C 0.7441(3) 0.35736(9) 0.35084(18) 0.0286(6) Uani 1 1 d .
C16 C 0.8255(3) 0.37039(10) 0.42559(18) 0.0284(6) Uani 1 1 d .
H16A H 0.8833 0.3487 0.4543 0.034 Uiso 1 1 calc R
C17 C 0.7171(3) 0.49900(9) 0.45010(16) 0.0217(5) Uani 1 1 d .
C18 C 0.5724(3) 0.46898(10) 0.27703(17) 0.0241(6) Uani 1 1 d .
C19 C 1.2153(4) 0.35049(12) 0.6798(2) 0.0504(9) Uani 1 1 d .
H19 H 1.2194 0.3602 0.6205 0.060 Uiso 1 1 calc R
C20 C 1.2510(4) 0.30496(13) 0.7018(3) 0.0601(11) Uani 1 1 d .
H20 H 1.2793 0.2848 0.6577 0.072 Uiso 1 1 calc R
C21 C 1.2449(4) 0.28903(12) 0.7891(3) 0.0499(9) Uani 1 1 d .
C22 C 1.2074(4) 0.32130(12) 0.8521(2) 0.0464(8) Uani 1 1 d .
H22 H 1.2036 0.3125 0.9120 0.056 Uiso 1 1 calc R
C23 C 1.1755(3) 0.36677(11) 0.8256(2) 0.0371(7) Uani 1 1 d .
H23 H 1.1533 0.3883 0.8692 0.044 Uiso 1 1 calc R
C24 C 1.2746(4) 0.23790(12) 0.8119(3) 0.0646(12) Uani 1 1 d .
H24A H 1.3570 0.2284 0.7853 0.077 Uiso 1 1 calc R
H24B H 1.2881 0.2344 0.8766 0.077 Uiso 1 1 calc R
C25 C 1.1618(4) 0.20707(12) 0.7778(3) 0.0674(12) Uani 1 1 d .
H25A H 1.1435 0.2130 0.7142 0.081 Uiso 1 1 calc R
H25B H 1.0814 0.2154 0.8080 0.081 Uiso 1 1 calc R
C26 C 1.1887(4) 0.15501(11) 0.7912(3) 0.0489(9) Uani 1 1 d .
C27 C 1.2285(4) 0.12660(12) 0.7216(2) 0.0474(9) Uani 1 1 d .
H27 H 1.2389 0.1396 0.6652 0.057 Uiso 1 1 calc R
C28 C 1.2524(3) 0.07980(11) 0.7356(2) 0.0361(7) Uani 1 1 d .
H28 H 1.2790 0.0617 0.6878 0.043 Uiso 1 1 calc R
C29 C 1.1983(3) 0.08551(11) 0.8822(2) 0.0390(7) Uani 1 1 d .
H29 H 1.1871 0.0716 0.9377 0.047 Uiso 1 1 calc R
C30 C 1.1720(4) 0.13296(11) 0.8723(2) 0.0467(8) Uani 1 1 d .
H30 H 1.1429 0.1501 0.9205 0.056 Uiso 1 1 calc R
C31 C 0.5368(3) 0.36837(10) 0.8549(2) 0.0351(7) Uani 1 1 d .
H31 H 0.5332 0.3765 0.7944 0.042 Uiso 1 1 calc R
C32 C 0.5733(4) 0.32326(11) 0.8788(2) 0.0455(8) Uani 1 1 d .
H32 H 0.5936 0.3017 0.8348 0.055 Uiso 1 1 calc R
C33 C 0.5799(4) 0.30990(11) 0.9681(2) 0.0453(9) Uani 1 1 d .
C34 C 0.5487(4) 0.34401(12) 1.0299(2) 0.0517(10) Uani 1 1 d .
H34 H 0.5527 0.3368 1.0909 0.062 Uiso 1 1 calc R
C35 C 0.5118(4) 0.38849(11) 1.0016(2) 0.0429(8) Uani 1 1 d .
H35 H 0.4902 0.4106 1.0443 0.051 Uiso 1 1 calc R
C36 C 0.6197(5) 0.26081(13) 0.9972(3) 0.0773(15) Uani 1 1 d .
H36A H 0.6355 0.2425 0.9441 0.093 Uiso 1 1 calc R
H36B H 0.7042 0.2624 1.0334 0.093 Uiso 1 1 calc R
C37 C 0.5209(4) 0.23617(13) 1.0485(3) 0.0665(12) Uani 1 1 d .
H37A H 0.4354 0.2352 1.0132 0.080 Uiso 1 1 calc R
H37B H 0.5073 0.2537 1.1029 0.080 Uiso 1 1 calc R
C38 C 0.5622(4) 0.18650(11) 1.0738(3) 0.0464(9) Uani 1 1 d .
C39 C 0.4917(4) 0.14755(12) 1.0399(3) 0.0472(9) Uani 1 1 d .
H39 H 0.4185 0.1515 0.9985 0.057 Uiso 1 1 calc R
C40 C 0.5303(3) 0.10276(10) 1.0676(2) 0.0349(7) Uani 1 1 d .
H40 H 0.4816 0.0771 1.0445 0.042 Uiso 1 1 calc R
C41 C 0.7060(3) 0.13282(10) 1.15706(19) 0.0325(7) Uani 1 1 d .
H41 H 0.7812 0.1279 1.1964 0.039 Uiso 1 1 calc R
C42 C 0.6721(3) 0.17824(11) 1.1328(2) 0.0410(8) Uani 1 1 d .
H42 H 0.7233 0.2032 1.1561 0.049 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
O11 Cd1 N4 87.36(8) . 2_756
O11 Cd1 O2 166.44(7) . .
N4 Cd1 O2 89.41(8) 2_756 .
O11 Cd1 N6 90.10(8) . 4_565
N4 Cd1 N6 177.27(8) 2_756 4_565
O2 Cd1 N6 93.29(7) . 4_565
O11 Cd1 O13 88.44(7) . 3_666
N4 Cd1 O13 95.12(8) 2_756 3_666
O2 Cd1 O13 78.73(7) . 3_666
N6 Cd1 O13 85.80(8) 4_565 3_666
O11 Cd1 O9 75.77(7) . .
N4 Cd1 O9 91.93(8) 2_756 .
O2 Cd1 O9 117.52(7) . .
N6 Cd1 O9 86.48(7) 4_565 .
O13 Cd1 O9 162.40(7) 3_666 .
O14 Cd2 N5 159.71(8) 3_666 .
O14 Cd2 O3 91.29(7) 3_666 .
N5 Cd2 O3 104.78(8) . .
O14 Cd2 O3 109.58(7) 3_666 3_667
N5 Cd2 O3 87.25(7) . 3_667
O3 Cd2 O3 73.17(8) . 3_667
O14 Cd2 O5 76.23(7) 3_666 3_667
N5 Cd2 O5 98.02(8) . 3_667
O3 Cd2 O5 140.00(6) . 3_667
O3 Cd2 O5 75.63(6) 3_667 3_667
O14 Cd2 O2 88.30(7) 3_666 .
N5 Cd2 O2 83.76(7) . .
O3 Cd2 O2 76.06(6) . .
O3 Cd2 O2 144.45(6) 3_667 .
O5 Cd2 O2 139.67(6) 3_667 .
O12 Cd3 O6 101.27(8) 3_766 3_767
O12 Cd3 N3 99.47(8) 3_766 .
O6 Cd3 N3 127.96(8) 3_767 .
O12 Cd3 O9 88.89(7) 3_766 .
O6 Cd3 O9 96.84(7) 3_767 .
N3 Cd3 O9 130.79(8) . .
O12 Cd3 O1 169.54(7) 3_766 .
O6 Cd3 O1 82.06(7) 3_767 .
N3 Cd3 O1 85.91(8) . .
O9 Cd3 O1 80.84(7) . .
O12 Cd3 O10 79.37(7) 3_766 .
O6 Cd3 O10 150.33(7) 3_767 .
N3 Cd3 O10 80.36(8) . .
O9 Cd3 O10 53.51(7) . .
O1 Cd3 O10 92.81(7) . .
C1 O1 Cd3 147.19(18) . .
C1 O2 Cd1 109.15(16) . .
C1 O2 Cd2 132.97(16) . .
Cd1 O2 Cd2 113.70(7) . .
C8 O3 Cd2 125.86(15) . .
C8 O3 Cd2 120.95(15) . 3_667
Cd2 O3 Cd2 106.83(8) . 3_667
C9 O5 Cd2 126.07(17) . 3_667
C9 O6 Cd3 101.83(17) . 3_767
C10 O9 Cd1 120.83(17) . .
C10 O9 Cd3 93.81(16) . .
Cd1 O9 Cd3 109.73(7) . .
C10 O10 Cd3 90.37(17) . .
C17 O11 Cd1 125.47(17) . .
C17 O12 Cd3 142.92(18) . 3_766
C18 O13 Cd1 122.53(18) . 3_666
C18 O14 Cd2 107.15(17) . 3_666
O8 N1 O7 122.9(3) . .
O8 N1 C4 118.6(3) . .
O7 N1 C4 118.4(3) . .
O16 N2 O15 123.6(3) . .
O16 N2 C15 118.6(3) . .
O15 N2 C15 117.8(3) . .
C19 N3 C23 117.6(3) . .
C19 N3 Cd3 118.1(2) . .
C23 N3 Cd3 123.7(2) . .
C29 N4 C28 117.1(3) . .
C29 N4 Cd1 120.83(19) . 2_746
C28 N4 Cd1 121.86(19) . 2_746
C31 N5 C35 117.4(2) . .
C31 N5 Cd2 124.71(19) . .
C35 N5 Cd2 117.12(19) . .
C40 N6 C41 117.9(2) . .
C40 N6 Cd1 118.31(19) . 4_566
C41 N6 Cd1 123.52(19) . 4_566
O1 C1 O2 123.7(2) . .
O1 C1 C2 118.2(2) . .
O2 C1 C2 118.1(2) . .
C3 C2 C7 119.7(2) . .
C3 C2 C1 117.9(2) . .
C7 C2 C1 122.4(2) . .
C4 C3 C2 118.7(2) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 122.8(3) . .
C5 C4 N1 118.5(3) . .
C3 C4 N1 118.7(3) . .
C4 C5 C6 118.9(2) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C7 119.9(2) . .
C5 C6 C9 118.5(2) . .
C7 C6 C9 121.5(2) . .
C6 C7 C2 119.5(2) . .
C6 C7 C8 120.2(2) . .
C2 C7 C8 120.3(2) . .
O4 C8 O3 126.1(3) . .
O4 C8 C7 121.0(2) . .
O3 C8 C7 112.9(2) . .
O6 C9 O5 123.3(2) . .
O6 C9 C6 116.0(2) . .
O5 C9 C6 120.7(2) . .
O10 C10 O9 122.2(2) . .
O10 C10 C11 117.7(3) . .
O9 C10 C11 120.1(2) . .
C16 C11 C12 119.8(2) . .
C16 C11 C10 116.1(2) . .
C12 C11 C10 124.1(2) . .
C13 C12 C11 118.8(2) . .
C13 C12 C17 119.9(2) . .
C11 C12 C17 121.3(2) . .
C14 C13 C12 120.6(2) . .
C14 C13 C18 116.5(2) . .
C12 C13 C18 122.8(2) . .
C15 C14 C13 119.3(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 121.8(3) . .
C14 C15 N2 118.8(3) . .
C16 C15 N2 119.4(3) . .
C15 C16 C11 119.6(3) . .
C15 C16 H16A 120.2 . .
C11 C16 H16A 120.2 . .
O12 C17 O11 124.8(2) . .
O12 C17 C12 119.6(2) . .
O11 C17 C12 115.6(2) . .
O13 C18 O14 124.4(2) . .
O13 C18 C13 120.6(2) . .
O14 C18 C13 115.0(2) . .
N3 C19 C20 122.4(3) . .
N3 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C19 C20 C21 120.5(3) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 116.8(3) . .
C22 C21 C24 122.9(4) . .
C20 C21 C24 120.4(4) . .
C21 C22 C23 119.7(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
N3 C23 C22 122.9(3) . .
N3 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C25 C24 C21 111.0(3) . .
C25 C24 H24A 109.4 . .
C21 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C21 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 114.2(3) . .
C24 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C30 C26 C27 116.3(3) . .
C30 C26 C25 122.0(4) . .
C27 C26 C25 121.7(4) . .
C28 C27 C26 120.5(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
N4 C28 C27 122.9(3) . .
N4 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
N4 C29 C30 122.8(3) . .
N4 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C26 C30 C29 120.4(3) . .
C26 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
N5 C31 C32 123.0(3) . .
N5 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
C31 C32 C33 120.2(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 116.6(3) . .
C32 C33 C36 121.9(3) . .
C34 C33 C36 121.6(3) . .
C35 C34 C33 120.5(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
N5 C35 C34 122.3(3) . .
N5 C35 H35 118.8 . .
C34 C35 H35 118.8 . .
C37 C36 C33 115.1(3) . .
C37 C36 H36A 108.5 . .
C33 C36 H36A 108.5 . .
C37 C36 H36B 108.5 . .
C33 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C36 C37 C38 113.5(3) . .
C36 C37 H37A 108.9 . .
C38 C37 H37A 108.9 . .
C36 C37 H37B 108.9 . .
C38 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C42 C38 C39 117.1(3) . .
C42 C38 C37 120.7(3) . .
C39 C38 C37 122.2(3) . .
C40 C39 C38 120.2(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
N6 C40 C39 122.0(3) . .
N6 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
N6 C41 C42 122.9(3) . .
N6 C41 H41 118.6 . .
C42 C41 H41 118.6 . .
C38 C42 C41 119.9(3) . .
C38 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11 2.2776(18) .
Cd1 N4 2.299(2) 2_756
Cd1 O2 2.3305(18) .
Cd1 N6 2.333(2) 4_565
Cd1 O13 2.371(2) 3_666
Cd1 O9 2.3948(19) .
Cd2 O14 2.1981(19) 3_666
Cd2 N5 2.260(2) .
Cd2 O3 2.2833(19) .
Cd2 O3 2.3144(18) 3_667
Cd2 O5 2.500(2) 3_667
Cd2 O2 2.563(2) .
Cd3 O12 2.2169(19) 3_766
Cd3 O6 2.234(2) 3_767
Cd3 N3 2.293(2) .
Cd3 O9 2.3981(19) .
Cd3 O1 2.451(2) .
Cd3 O10 2.491(2) .
O1 C1 1.249(3) .
O2 C1 1.272(3) .
O3 C8 1.301(3) .
O3 Cd2 2.3144(18) 3_667
O4 C8 1.214(3) .
O5 C9 1.258(3) .
O5 Cd2 2.500(2) 3_667
O6 C9 1.257(3) .
O6 Cd3 2.234(2) 3_767
O7 N1 1.213(4) .
O8 N1 1.209(4) .
O9 C10 1.276(3) .
O10 C10 1.240(3) .
O11 C17 1.254(3) .
O12 C17 1.248(3) .
O12 Cd3 2.2169(18) 3_766
O13 C18 1.250(3) .
O13 Cd1 2.371(2) 3_666
O14 C18 1.268(3) .
O14 Cd2 2.1981(19) 3_666
O15 N2 1.230(4) .
O16 N2 1.219(3) .
N1 C4 1.474(4) .
N2 C15 1.472(4) .
N3 C19 1.334(4) .
N3 C23 1.334(4) .
N4 C29 1.338(4) .
N4 C28 1.347(4) .
N4 Cd1 2.299(2) 2_746
N5 C31 1.337(4) .
N5 C35 1.343(4) .
N6 C40 1.335(4) .
N6 C41 1.342(4) .
N6 Cd1 2.333(2) 4_566
C1 C2 1.507(3) .
C2 C3 1.390(4) .
C2 C7 1.410(4) .
C3 C4 1.379(4) .
C3 H3 0.9300 .
C4 C5 1.375(4) .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 C7 1.405(4) .
C6 C9 1.506(4) .
C7 C8 1.521(4) .
C10 C11 1.519(4) .
C11 C16 1.397(4) .
C11 C12 1.414(4) .
C12 C13 1.411(4) .
C12 C17 1.530(4) .
C13 C14 1.391(4) .
C13 C18 1.508(4) .
C14 C15 1.377(4) .
C14 H14 0.9300 .
C15 C16 1.386(4) .
C16 H16A 0.9300 .
C19 C20 1.379(5) .
C19 H19 0.9300 .
C20 C21 1.383(5) .
C20 H20 0.9300 .
C21 C22 1.382(5) .
C21 C24 1.520(5) .
C22 C23 1.385(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.487(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.518(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C30 1.382(5) .
C26 C27 1.393(5) .
C27 C28 1.368(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.383(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.376(4) .
C31 H31 0.9300 .
C32 C33 1.381(5) .
C32 H32 0.9300 .
C33 C34 1.388(5) .
C33 C36 1.509(4) .
C34 C35 1.378(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.461(6) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.514(4) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C42 1.377(5) .
C38 C39 1.390(5) .
C39 C40 1.388(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.380(4) .
C41 H41 0.9300 .
C42 H42 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
O12 Cd3 O1 C1 -101.7(5) 3_766 .
O6 Cd3 O1 C1 7.6(3) 3_767 .
N3 Cd3 O1 C1 136.9(4) . .
O9 Cd3 O1 C1 -90.7(3) . .
O10 Cd3 O1 C1 -143.0(3) . .
N4 Cd1 O2 C1 -104.59(18) 2_756 .
N6 Cd1 O2 C1 75.02(18) 4_565 .
O13 Cd1 O2 C1 160.08(18) 3_666 .
O9 Cd1 O2 C1 -12.72(19) . .
O11 Cd1 O2 Cd2 19.1(3) . .
N4 Cd1 O2 Cd2 95.29(9) 2_756 .
N6 Cd1 O2 Cd2 -85.10(9) 4_565 .
O13 Cd1 O2 Cd2 -0.05(8) 3_666 .
O9 Cd1 O2 Cd2 -172.85(7) . .
O14 Cd2 O2 C1 160.4(2) 3_666 .
N5 Cd2 O2 C1 -38.3(2) . .
O3 Cd2 O2 C1 68.6(2) . .
O3 Cd2 O2 C1 38.0(3) 3_667 .
O5 Cd2 O2 C1 -133.4(2) 3_667 .
O14 Cd2 O2 Cd1 -45.68(9) 3_666 .
N5 Cd2 O2 Cd1 115.62(10) . .
O3 Cd2 O2 Cd1 -137.43(9) . .
O3 Cd2 O2 Cd1 -168.04(8) 3_667 .
O5 Cd2 O2 Cd1 20.56(14) 3_667 .
O14 Cd2 O3 C8 -98.1(2) 3_666 .
N5 Cd2 O3 C8 69.4(2) . .
O3 Cd2 O3 C8 151.8(2) 3_667 .
O5 Cd2 O3 C8 -167.97(18) 3_667 .
O2 Cd2 O3 C8 -10.13(19) . .
O14 Cd2 O3 Cd2 110.08(8) 3_666 3_667
N5 Cd2 O3 Cd2 -82.43(9) . 3_667
O3 Cd2 O3 Cd2 0.0 3_667 3_667
O5 Cd2 O3 Cd2 40.18(13) 3_667 3_667
O2 Cd2 O3 Cd2 -161.98(8) . 3_667
O11 Cd1 O9 C10 -84.22(19) . .
N4 Cd1 O9 C10 -171.0(2) 2_756 .
O2 Cd1 O9 C10 98.7(2) . .
N6 Cd1 O9 C10 6.8(2) 4_565 .
O13 Cd1 O9 C10 -57.4(3) 3_666 .
O11 Cd1 O9 Cd3 168.55(9) . .
N4 Cd1 O9 Cd3 81.76(9) 2_756 .
O2 Cd1 O9 Cd3 -8.58(11) . .
N6 Cd1 O9 Cd3 -100.46(9) 4_565 .
O13 Cd1 O9 Cd3 -164.59(18) 3_666 .
O12 Cd3 O9 C10 75.92(15) 3_766 .
O6 Cd3 O9 C10 177.13(15) 3_767 .
N3 Cd3 O9 C10 -25.66(19) . .
O1 Cd3 O9 C10 -102.09(16) . .
O10 Cd3 O9 C10 -1.66(14) . .
O12 Cd3 O9 Cd1 -159.36(9) 3_766 .
O6 Cd3 O9 Cd1 -58.15(9) 3_767 .
N3 Cd3 O9 Cd1 99.07(11) . .
O1 Cd3 O9 Cd1 22.63(8) . .
O10 Cd3 O9 Cd1 123.06(11) . .
O12 Cd3 O10 C10 -94.86(17) 3_766 .
O6 Cd3 O10 C10 -0.7(3) 3_767 .
N3 Cd3 O10 C10 163.50(17) . .
O9 Cd3 O10 C10 1.70(15) . .
O1 Cd3 O10 C10 78.13(17) . .
N4 Cd1 O11 C17 94.7(2) 2_756 .
O2 Cd1 O11 C17 171.1(3) . .
N6 Cd1 O11 C17 -84.3(2) 4_565 .
O13 Cd1 O11 C17 -170.1(2) 3_666 .
O9 Cd1 O11 C17 2.1(2) . .
O12 Cd3 N3 C19 -42.6(3) 3_766 .
O6 Cd3 N3 C19 -155.1(2) 3_767 .
O9 Cd3 N3 C19 54.1(3) . .
O1 Cd3 N3 C19 128.3(3) . .
O10 Cd3 N3 C19 34.8(3) . .
O12 Cd3 N3 C23 146.4(2) 3_766 .
O6 Cd3 N3 C23 34.0(3) 3_767 .
O9 Cd3 N3 C23 -116.8(2) . .
O1 Cd3 N3 C23 -42.6(2) . .
O10 Cd3 N3 C23 -136.2(3) . .
O14 Cd2 N5 C31 17.0(4) 3_666 .
O3 Cd2 N5 C31 -124.4(2) . .
O3 Cd2 N5 C31 163.8(2) 3_667 .
O5 Cd2 N5 C31 88.8(2) 3_667 .
O2 Cd2 N5 C31 -50.6(2) . .
O14 Cd2 N5 C35 -173.6(2) 3_666 .
O3 Cd2 N5 C35 45.1(2) . .
O3 Cd2 N5 C35 -26.7(2) 3_667 .
O5 Cd2 N5 C35 -101.7(2) 3_667 .
O2 Cd2 N5 C35 118.9(2) . .
Cd3 O1 C1 O2 79.2(4) . .
Cd3 O1 C1 C2 -103.4(4) . .
Cd1 O2 C1 O1 -2.4(3) . .
Cd2 O2 C1 O1 152.4(2) . .
Cd1 O2 C1 C2 -179.89(18) . .
Cd2 O2 C1 C2 -25.1(4) . .
O1 C1 C2 C3 -41.2(4) . .
O2 C1 C2 C3 136.4(3) . .
O1 C1 C2 C7 141.2(3) . .
O2 C1 C2 C7 -41.2(4) . .
C7 C2 C3 C4 0.9(4) . .
C1 C2 C3 C4 -176.7(3) . .
C2 C3 C4 C5 -5.8(5) . .
C2 C3 C4 N1 173.8(3) . .
O8 N1 C4 C5 -161.1(4) . .
O7 N1 C4 C5 21.6(5) . .
O8 N1 C4 C3 19.3(5) . .
O7 N1 C4 C3 -158.0(3) . .
C3 C4 C5 C6 4.3(5) . .
N1 C4 C5 C6 -175.2(3) . .
C4 C5 C6 C7 2.0(4) . .
C4 C5 C6 C9 -175.5(3) . .
C5 C6 C7 C2 -6.6(4) . .
C9 C6 C7 C2 170.8(2) . .
C5 C6 C7 C8 173.6(3) . .
C9 C6 C7 C8 -9.0(4) . .
C3 C2 C7 C6 5.2(4) . .
C1 C2 C7 C6 -177.4(2) . .
C3 C2 C7 C8 -175.1(2) . .
C1 C2 C7 C8 2.4(4) . .
Cd2 O3 C8 O4 112.3(3) . .
Cd2 O3 C8 O4 -99.4(3) 3_667 .
Cd2 O3 C8 C7 -67.6(3) . .
Cd2 O3 C8 C7 80.6(2) 3_667 .
C6 C7 C8 O4 92.3(3) . .
C2 C7 C8 O4 -87.4(3) . .
C6 C7 C8 O3 -87.8(3) . .
C2 C7 C8 O3 92.5(3) . .
Cd3 O6 C9 O5 -11.7(3) 3_767 .
Cd3 O6 C9 C6 166.86(19) 3_767 .
Cd2 O5 C9 O6 -131.9(2) 3_667 .
Cd2 O5 C9 C6 49.5(3) 3_667 .
C5 C6 C9 O6 26.7(4) . .
C7 C6 C9 O6 -150.7(3) . .
C5 C6 C9 O5 -154.6(3) . .
C7 C6 C9 O5 27.9(4) . .
Cd3 O10 C10 O9 -3.0(3) . .
Cd3 O10 C10 C11 177.7(2) . .
Cd1 O9 C10 O10 -112.5(3) . .
Cd3 O9 C10 O10 3.2(3) . .
Cd1 O9 C10 C11 66.7(3) . .
Cd3 O9 C10 C11 -177.6(2) . .
O10 C10 C11 C16 10.2(4) . .
O9 C10 C11 C16 -169.1(2) . .
O10 C10 C11 C12 -170.6(2) . .
O9 C10 C11 C12 10.1(4) . .
C16 C11 C12 C13 -2.7(4) . .
C10 C11 C12 C13 178.1(2) . .
C16 C11 C12 C17 175.9(2) . .
C10 C11 C12 C17 -3.3(4) . .
C11 C12 C13 C14 3.3(4) . .
C17 C12 C13 C14 -175.3(2) . .
C11 C12 C13 C18 -172.6(2) . .
C17 C12 C13 C18 8.8(4) . .
C12 C13 C14 C15 -0.9(4) . .
C18 C13 C14 C15 175.2(2) . .
C13 C14 C15 C16 -2.2(4) . .
C13 C14 C15 N2 178.5(3) . .
O16 N2 C15 C14 167.5(3) . .
O15 N2 C15 C14 -14.3(4) . .
O16 N2 C15 C16 -11.8(4) . .
O15 N2 C15 C16 166.4(3) . .
C14 C15 C16 C11 2.8(4) . .
N2 C15 C16 C11 -177.9(3) . .
C12 C11 C16 C15 -0.3(4) . .
C10 C11 C16 C15 179.0(2) . .
Cd3 O12 C17 O11 178.09(19) 3_766 .
Cd3 O12 C17 C12 -2.7(4) 3_766 .
Cd1 O11 C17 O12 -104.8(3) . .
Cd1 O11 C17 C12 76.0(3) . .
C13 C12 C17 O12 -79.9(3) . .
C11 C12 C17 O12 101.4(3) . .
C13 C12 C17 O11 99.3(3) . .
C11 C12 C17 O11 -79.3(3) . .
Cd1 O13 C18 O14 76.6(3) 3_666 .
Cd1 O13 C18 C13 -106.1(2) 3_666 .
Cd2 O14 C18 O13 24.1(3) 3_666 .
Cd2 O14 C18 C13 -153.30(18) 3_666 .
C14 C13 C18 O13 160.1(3) . .
C12 C13 C18 O13 -23.9(4) . .
C14 C13 C18 O14 -22.4(4) . .
C12 C13 C18 O14 153.7(2) . .
C23 N3 C19 C20 2.6(6) . .
Cd3 N3 C19 C20 -168.9(3) . .
N3 C19 C20 C21 0.7(7) . .
C19 C20 C21 C22 -2.6(6) . .
C19 C20 C21 C24 175.6(4) . .
C20 C21 C22 C23 1.3(6) . .
C24 C21 C22 C23 -176.8(3) . .
C19 N3 C23 C22 -4.0(5) . .
Cd3 N3 C23 C22 167.0(3) . .
C21 C22 C23 N3 2.0(5) . .
C22 C21 C24 C25 104.8(5) . .
C20 C21 C24 C25 -73.2(5) . .
C21 C24 C25 C26 175.3(4) . .
C24 C25 C26 C30 81.2(5) . .
C24 C25 C26 C27 -100.4(5) . .
C30 C26 C27 C28 -1.7(5) . .
C25 C26 C27 C28 179.9(4) . .
C29 N4 C28 C27 1.2(5) . .
Cd1 N4 C28 C27 -173.2(3) 2_746 .
C26 C27 C28 N4 0.1(6) . .
C28 N4 C29 C30 -1.0(5) . .
Cd1 N4 C29 C30 173.6(3) 2_746 .
C27 C26 C30 C29 1.9(5) . .
C25 C26 C30 C29 -179.6(4) . .
N4 C29 C30 C26 -0.6(6) . .
C35 N5 C31 C32 0.0(5) . .
Cd2 N5 C31 C32 169.4(3) . .
N5 C31 C32 C33 -0.1(5) . .
C31 C32 C33 C34 -0.3(5) . .
C31 C32 C33 C36 -179.9(4) . .
C32 C33 C34 C35 0.7(6) . .
C36 C33 C34 C35 -179.6(4) . .
C31 N5 C35 C34 0.5(5) . .
Cd2 N5 C35 C34 -169.7(3) . .
C33 C34 C35 N5 -0.9(6) . .
C32 C33 C36 C37 -123.1(5) . .
C34 C33 C36 C37 57.2(7) . .
C33 C36 C37 C38 178.1(4) . .
C36 C37 C38 C42 66.2(6) . .
C36 C37 C38 C39 -114.4(5) . .
C42 C38 C39 C40 1.9(6) . .
C37 C38 C39 C40 -177.6(4) . .
C41 N6 C40 C39 -1.7(4) . .
Cd1 N6 C40 C39 -175.8(3) 4_566 .
C38 C39 C40 N6 -0.4(5) . .
C40 N6 C41 C42 2.3(4) . .
Cd1 N6 C41 C42 176.0(2) 4_566 .
C39 C38 C42 C41 -1.3(5) . .
C37 C38 C42 C41 178.2(4) . .
N6 C41 C42 C38 -0.8(5) . .
