#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104141.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_7104141
loop_
_publ_author_name
'Wang, Xin-Long'
'Qin, Chao'
'Lan, Ya-Qian'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
'Wang, En-Bo'
_publ_section_title
;
 Metal-organic replica of gamma-Pu: the first uninodal 10-connected
 coordination network based on pentanuclear cadmium clusters.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              410
_journal_page_last               412
_journal_paper_doi               10.1039/b815629h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C52 H44 Cd5 N14 O16'
_chemical_formula_weight         1683.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 102.256(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.349(5)
_cell_length_b                   20.616(5)
_cell_length_c                   17.669(5)
_cell_measurement_reflns_used    16470
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.76
_cell_volume                     6532(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16470
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3904
_reflns_number_total             5746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815629h.txt
_cod_data_source_block           www
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7104141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.54289(3) 0.2500 0.03369(18) Uani 1 2 d S . .
Cd2 Cd 0.18511(2) 0.58993(2) 0.20087(3) 0.03106(13) Uani 1 1 d . . .
Cd3 Cd 0.25277(3) 0.48131(2) 0.07250(3) 0.03139(13) Uani 1 1 d . . .
C1 C 0.4061(4) 0.3261(3) 0.1162(4) 0.0381(17) Uani 1 1 d . . .
C2 C 0.3864(4) 0.2625(3) 0.1215(4) 0.057(2) Uani 1 1 d . . .
H2A H 0.3364 0.2509 0.1129 0.068 Uiso 1 1 calc R . .
C3 C 0.4413(4) 0.2156(3) 0.1397(4) 0.050(2) Uani 1 1 d . . .
H3A H 0.4279 0.1722 0.1408 0.060 Uiso 1 1 calc R . .
C4 C 0.5163(4) 0.2328(3) 0.1563(4) 0.0416(17) Uani 1 1 d . . .
C5 C 0.5358(4) 0.2969(3) 0.1533(4) 0.060(2) Uani 1 1 d . . .
H5A H 0.5857 0.3090 0.1660 0.072 Uiso 1 1 calc R . .
C6 C 0.4808(4) 0.3439(3) 0.1314(4) 0.057(2) Uani 1 1 d . . .
H6A H 0.4941 0.3870 0.1269 0.069 Uiso 1 1 calc R . .
C7 C 0.3479(4) 0.3783(4) 0.0973(4) 0.051(2) Uani 1 1 d . . .
C8 C 0.5745(4) 0.1813(3) 0.1792(4) 0.0403(17) Uani 1 1 d . . .
C9 C 0.4610(3) 0.6233(3) 0.2440(5) 0.071(3) Uani 1 1 d . . .
H9A H 0.4353 0.6624 0.2412 0.085 Uiso 1 1 calc R . .
C10 C 0.4223(3) 0.5654(3) 0.2362(4) 0.0381(17) Uani 1 1 d . . .
C11 C 0.4613(3) 0.5082(3) 0.2422(4) 0.0416(17) Uani 1 1 d . . .
H11A H 0.4356 0.4690 0.2358 0.050 Uiso 1 1 calc R . .
C12 C 0.3382(4) 0.5669(4) 0.2220(4) 0.0411(17) Uani 1 1 d . . .
C13 C 0.2505(4) 0.6851(3) 0.0219(3) 0.0344(16) Uani 1 1 d . . .
C14 C 0.1900(4) 0.7239(3) 0.0235(4) 0.0467(19) Uani 1 1 d . . .
H14A H 0.1487 0.7065 0.0389 0.056 Uiso 1 1 calc R . .
C15 C 0.1896(4) 0.7882(3) 0.0026(4) 0.049(2) Uani 1 1 d . . .
H15A H 0.1485 0.8139 0.0050 0.059 Uiso 1 1 calc R . .
C16 C 0.2498(4) 0.6145(3) 0.0440(4) 0.0403(18) Uani 1 1 d . . .
C17 C 0.2252(4) 0.5617(3) 0.3896(4) 0.0463(18) Uani 1 1 d . . .
H17A H 0.2753 0.5719 0.3946 0.056 Uiso 1 1 calc R . .
C18 C 0.1242(4) 0.5324(3) 0.4146(4) 0.0443(18) Uani 1 1 d . . .
H18A H 0.0885 0.5174 0.4407 0.053 Uiso 1 1 calc R . .
C19 C 0.0423(4) 0.4150(3) 0.1431(4) 0.0400(17) Uani 1 1 d . . .
C20 C 0.0987(4) 0.4013(3) 0.1030(4) 0.0358(16) Uani 1 1 d . . .
C21 C 0.0986(5) 0.3443(4) 0.0613(4) 0.069(3) Uani 1 1 d . . .
H21A H 0.1352 0.3356 0.0335 0.083 Uiso 1 1 calc R . .
C22 C 0.0423(6) 0.3014(4) 0.0630(5) 0.090(3) Uani 1 1 d . . .
H22A H 0.0408 0.2627 0.0356 0.108 Uiso 1 1 calc R . .
C23 C -0.0130(5) 0.3137(4) 0.1042(5) 0.084(3) Uani 1 1 d . . .
H23A H -0.0493 0.2823 0.1042 0.101 Uiso 1 1 calc R . .
C24 C -0.0164(4) 0.3704(4) 0.1451(4) 0.058(2) Uani 1 1 d . . .
H24A H -0.0540 0.3788 0.1718 0.070 Uiso 1 1 calc R . .
N1 N 0.1088(3) 0.5476(2) 0.3410(3) 0.0373(13) Uani 1 1 d . . .
N2 N 0.1756(3) 0.5666(2) 0.3240(3) 0.0413(14) Uani 1 1 d . . .
N3 N 0.1960(3) 0.5403(3) 0.4489(3) 0.0461(15) Uani 1 1 d . . .
N4 N 0.0570(3) 0.4729(2) 0.1772(3) 0.0398(14) Uani 1 1 d . . .
N5 N 0.1212(3) 0.4940(2) 0.1586(3) 0.0359(13) Uani 1 1 d . . .
N6 N 0.1465(3) 0.4526(2) 0.1142(3) 0.0366(13) Uani 1 1 d . . .
O1 O 0.3642(3) 0.4306(2) 0.0708(3) 0.0624(15) Uani 1 1 d . . .
O2 O 0.2856(3) 0.3674(2) 0.1114(3) 0.0737(17) Uani 1 1 d . . .
O3 O 0.6421(3) 0.1983(2) 0.1920(3) 0.0552(14) Uani 1 1 d . . .
O4 O 0.5542(2) 0.1236(2) 0.1830(2) 0.0473(13) Uani 1 1 d . . .
O5 O 0.3018(2) 0.5152(2) 0.2032(2) 0.0441(12) Uani 1 1 d . . .
O6 O 0.3071(2) 0.6202(2) 0.2327(3) 0.0566(14) Uani 1 1 d . . .
O7 O 0.3024(3) 0.5789(2) 0.0344(3) 0.0528(13) Uani 1 1 d . . .
O8 O 0.1961(3) 0.59313(19) 0.0712(2) 0.0416(12) Uani 1 1 d . . .
N7 N 0.7431(8) 0.3047(7) 0.2474(8) 0.166(5) Uani 0.750(8) 1 d PD A 1
H7A H 0.7430 0.3071 0.2982 0.199 Uiso 0.750(8) 1 calc PR A 1
H7B H 0.7072 0.2765 0.2256 0.199 Uiso 0.750(8) 1 calc PR A 1
C25 C 0.7262(10) 0.3674(8) 0.2129(10) 0.166(5) Uani 0.750(8) 1 d PD A 1
H25A H 0.6787 0.3817 0.2212 0.249 Uiso 0.750(8) 1 calc PR A 1
H25B H 0.7246 0.3648 0.1584 0.249 Uiso 0.750(8) 1 calc PR A 1
H25C H 0.7641 0.3977 0.2363 0.249 Uiso 0.750(8) 1 calc PR A 1
C26 C 0.8109(8) 0.2817(8) 0.2385(10) 0.166(5) Uani 0.750(8) 1 d PD A 1
H26A H 0.8198 0.2398 0.2624 0.249 Uiso 0.750(8) 1 calc PR A 1
H26B H 0.8495 0.3111 0.2626 0.249 Uiso 0.750(8) 1 calc PR A 1
H26C H 0.8110 0.2781 0.1844 0.249 Uiso 0.750(8) 1 calc PR A 1
N7' N 0.737(2) 0.4025(18) 0.201(3) 0.166(5) Uani 0.250(8) 1 d PD A 2
H7'A H 0.7403 0.3963 0.2516 0.199 Uiso 0.250(8) 1 calc PR A 2
H7'B H 0.7552 0.4429 0.1979 0.199 Uiso 0.250(8) 1 calc PR A 2
C25' C 0.663(2) 0.416(2) 0.180(3) 0.166(5) Uani 0.250(8) 1 d PD A 2
H25D H 0.6550 0.4612 0.1897 0.249 Uiso 0.250(8) 1 calc PR A 2
H25E H 0.6361 0.3898 0.2090 0.249 Uiso 0.250(8) 1 calc PR A 2
H25F H 0.6456 0.4077 0.1254 0.249 Uiso 0.250(8) 1 calc PR A 2
C26' C 0.800(2) 0.368(2) 0.193(3) 0.166(5) Uani 0.250(8) 1 d PD A 2
H26D H 0.8435 0.3953 0.2089 0.249 Uiso 0.250(8) 1 calc PR A 2
H26E H 0.7959 0.3555 0.1403 0.249 Uiso 0.250(8) 1 calc PR A 2
H26F H 0.8052 0.3305 0.2256 0.249 Uiso 0.250(8) 1 calc PR A 2
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
_geom_angle_publ_flag
N1 Cd1 N1 175.2(3) 2 . ?
N1 Cd1 N4 89.26(18) 2 2 ?
N1 Cd1 N4 93.75(18) . 2 ?
N1 Cd1 N4 93.75(18) 2 . ?
N1 Cd1 N4 89.26(18) . . ?
N4 Cd1 N4 103.2(3) 2 . ?
N1 Cd1 O4 90.89(17) 2 3_455 ?
N1 Cd1 O4 85.72(17) . 3_455 ?
N4 Cd1 O4 173.97(17) 2 3_455 ?
N4 Cd1 O4 82.80(17) . 3_455 ?
N1 Cd1 O4 85.72(17) 2 4 ?
N1 Cd1 O4 90.89(17) . 4 ?
N4 Cd1 O4 82.80(17) 2 4 ?
N4 Cd1 O4 173.97(17) . 4 ?
O4 Cd1 O4 91.2(2) 3_455 4 ?
N2 Cd2 O6 95.34(18) . . ?
N2 Cd2 N5 89.49(18) . . ?
O6 Cd2 N5 135.30(18) . . ?
N2 Cd2 O8 169.38(16) . . ?
O6 Cd2 O8 87.14(17) . . ?
N5 Cd2 O8 81.56(16) . . ?
N2 Cd2 O3 99.85(18) . 3_455 ?
O6 Cd2 O3 93.09(17) . 3_455 ?
N5 Cd2 O3 129.83(17) . 3_455 ?
O8 Cd2 O3 90.32(15) . 3_455 ?
N2 Cd2 O4 84.89(17) . 3_455 ?
O6 Cd2 O4 146.91(16) . 3_455 ?
N5 Cd2 O4 77.75(17) . 3_455 ?
O8 Cd2 O4 98.68(15) . 3_455 ?
O3 Cd2 O4 54.57(15) 3_455 3_455 ?
N2 Cd2 O5 95.11(16) . . ?
O6 Cd2 O5 53.32(15) . . ?
N5 Cd2 O5 82.00(16) . . ?
O8 Cd2 O5 78.07(14) . . ?
O3 Cd2 O5 144.47(15) 3_455 . ?
O4 Cd2 O5 159.76(14) 3_455 . ?
N2 Cd2 C8 94.25(19) . 3_455 ?
O6 Cd2 C8 120.5(2) . 3_455 ?
N5 Cd2 C8 103.3(2) . 3_455 ?
O8 Cd2 C8 93.37(16) . 3_455 ?
O3 Cd2 C8 27.47(17) 3_455 3_455 ?
O4 Cd2 C8 27.20(16) 3_455 3_455 ?
O5 Cd2 C8 169.27(17) . 3_455 ?
N3 Cd3 O1 97.29(19) 6_565 . ?
N3 Cd3 N6 90.63(19) 6_565 . ?
O1 Cd3 N6 134.60(18) . . ?
N3 Cd3 O7 91.09(18) 6_565 . ?
O1 Cd3 O7 89.18(18) . . ?
N6 Cd3 O7 135.47(17) . . ?
N3 Cd3 O5 172.74(18) 6_565 . ?
O1 Cd3 O5 89.51(17) . . ?
N6 Cd3 O5 86.37(16) . . ?
O7 Cd3 O5 86.43(15) . . ?
N3 Cd3 O2 96.68(19) 6_565 . ?
O1 Cd3 O2 53.91(17) . . ?
N6 Cd3 O2 80.83(18) . . ?
O7 Cd3 O2 142.90(18) . . ?
O5 Cd3 O2 89.38(17) . . ?
N3 Cd3 O8 93.82(17) 6_565 . ?
O1 Cd3 O8 141.17(16) . . ?
N6 Cd3 O8 82.08(16) . . ?
O7 Cd3 O8 53.41(15) . . ?
O5 Cd3 O8 79.22(14) . . ?
O2 Cd3 O8 160.00(17) . . ?
N3 Cd3 C7 98.6(2) 6_565 . ?
O1 Cd3 C7 26.87(19) . . ?
N6 Cd3 C7 107.8(2) . . ?
O7 Cd3 C7 115.9(2) . . ?
O5 Cd3 C7 88.57(19) . . ?
O2 Cd3 C7 27.06(19) . . ?
O8 Cd3 C7 163.9(2) . . ?
C2 C1 C6 120.2(6) . . ?
C2 C1 C7 121.0(7) . . ?
C6 C1 C7 118.7(6) . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 C8 121.1(7) . . ?
C3 C4 C8 119.5(6) . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
O1 C7 O2 122.7(7) . . ?
O1 C7 C1 119.4(7) . . ?
O2 C7 C1 117.9(7) . . ?
O1 C7 Cd3 57.2(4) . . ?
O2 C7 Cd3 65.6(4) . . ?
C1 C7 Cd3 174.0(6) . . ?
O4 C8 O3 123.1(7) . . ?
O4 C8 C4 119.0(7) . . ?
O3 C8 C4 117.9(6) . . ?
O4 C8 Cd2 63.8(4) . 3_545 ?
O3 C8 Cd2 59.6(4) . 3_545 ?
C4 C8 Cd2 172.0(4) . 3_545 ?
C10 C9 C9 120.2(4) . 2_655 ?
C10 C9 H9A 119.9 . . ?
C9 C9 H9A 119.9 2_655 . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 C12 121.8(6) . . ?
C9 C10 C12 119.1(6) . . ?
C10 C11 C11 120.7(4) . 2_655 ?
C10 C11 H11A 119.7 . . ?
C11 C11 H11A 119.7 2_655 . ?
O5 C12 O6 122.7(6) . . ?
O5 C12 C10 119.4(6) . . ?
O6 C12 C10 117.8(6) . . ?
C14 C13 C15 118.3(6) . 7_565 ?
C14 C13 C16 120.4(6) . . ?
C15 C13 C16 121.2(6) 7_565 . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C13 120.8(6) . 7_565 ?
C14 C15 H15A 119.6 . . ?
C13 C15 H15A 119.6 7_565 . ?
O7 C16 O8 122.1(6) . . ?
O7 C16 C13 118.8(7) . . ?
O8 C16 C13 119.0(6) . . ?
N2 C17 N3 113.3(6) . . ?
N2 C17 H17A 123.4 . . ?
N3 C17 H17A 123.4 . . ?
N1 C18 N3 113.9(6) . . ?
N1 C18 H18A 123.0 . . ?
N3 C18 H18A 123.0 . . ?
N4 C19 C20 107.9(6) . . ?
N4 C19 C24 130.3(7) . . ?
C20 C19 C24 121.8(6) . . ?
N6 C20 C21 131.7(6) . . ?
N6 C20 C19 106.9(5) . . ?
C21 C20 C19 121.4(7) . . ?
C22 C21 C20 117.0(8) . . ?
C22 C21 H21A 121.5 . . ?
C20 C21 H21A 121.5 . . ?
C21 C22 C23 122.2(8) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C24 C23 C22 123.1(8) . . ?
C24 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
C23 C24 C19 114.5(7) . . ?
C23 C24 H24A 122.8 . . ?
C19 C24 H24A 122.8 . . ?
C18 N1 N2 105.6(5) . . ?
C18 N1 Cd1 131.4(4) . . ?
N2 N1 Cd1 122.9(4) . . ?
C17 N2 N1 105.4(5) . . ?
C17 N2 Cd2 132.9(5) . . ?
N1 N2 Cd2 121.4(4) . . ?
C18 N3 C17 101.7(6) . . ?
C18 N3 Cd3 128.5(5) . 6_566 ?
C17 N3 Cd3 129.7(4) . 6_566 ?
C19 N4 N5 106.2(5) . . ?
C19 N4 Cd1 137.0(5) . . ?
N5 N4 Cd1 116.7(4) . . ?
N6 N5 N4 111.8(5) . . ?
N6 N5 Cd2 121.6(4) . . ?
N4 N5 Cd2 126.5(4) . . ?
N5 N6 C20 107.2(5) . . ?
N5 N6 Cd3 117.2(4) . . ?
C20 N6 Cd3 135.6(4) . . ?
C7 O1 Cd3 96.0(5) . . ?
C7 O2 Cd3 87.3(5) . . ?
C8 O3 Cd2 92.9(4) . 3_545 ?
C8 O4 Cd1 148.4(4) . 3_545 ?
C8 O4 Cd2 89.0(4) . 3_545 ?
Cd1 O4 Cd2 103.81(15) 3_545 3_545 ?
C12 O5 Cd3 124.6(4) . . ?
C12 O5 Cd2 83.8(4) . . ?
Cd3 O5 Cd2 91.01(14) . . ?
C12 O6 Cd2 100.0(4) . . ?
C16 O7 Cd3 96.1(4) . . ?
C16 O8 Cd2 128.1(4) . . ?
C16 O8 Cd3 88.2(4) . . ?
Cd2 O8 Cd3 94.93(14) . . ?
C26 N7 C25 112.5(18) . . ?
C26 N7 H7A 109.1 . . ?
C25 N7 H7A 109.1 . . ?
C26 N7 H7B 109.1 . . ?
C25 N7 H7B 109.1 . . ?
H7A N7 H7B 107.8 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25' N7' C26' 153(4) . . ?
C25' N7' H7'A 98.4 . . ?
C26' N7' H7'A 98.4 . . ?
C25' N7' H7'B 98.4 . . ?
C26' N7' H7'B 98.4 . . ?
H7'A N7' H7'B 103.8 . . ?
N7' C25' H25D 109.5 . . ?
N7' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
N7' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N7' C26' H26D 109.5 . . ?
N7' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
N7' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.284(5) 2 ?
Cd1 N1 2.284(5) . ?
Cd1 N4 2.324(5) 2 ?
Cd1 N4 2.324(5) . ?
Cd1 O4 2.379(4) 3_455 ?
Cd1 O4 2.379(4) 4 ?
Cd2 N2 2.270(5) . ?
Cd2 O6 2.277(4) . ?
Cd2 N5 2.340(5) . ?
Cd2 O8 2.343(4) . ?
Cd2 O3 2.363(4) 3_455 ?
Cd2 O4 2.456(4) 3_455 ?
Cd2 O5 2.632(4) . ?
Cd2 C8 2.736(7) 3_455 ?
Cd3 N3 2.255(5) 6_565 ?
Cd3 O1 2.302(5) . ?
Cd3 N6 2.304(5) . ?
Cd3 O7 2.364(4) . ?
Cd3 O5 2.397(4) . ?
Cd3 O2 2.485(5) . ?
Cd3 O8 2.527(4) . ?
Cd3 C7 2.725(7) . ?
C1 C2 1.368(8) . ?
C1 C6 1.390(9) . ?
C1 C7 1.501(8) . ?
C2 C3 1.384(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(8) . ?
C4 C8 1.499(8) . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O1 1.239(8) . ?
C7 O2 1.241(8) . ?
C8 O4 1.251(7) . ?
C8 O3 1.264(8) . ?
C8 Cd2 2.736(7) 3_545 ?
C9 C10 1.380(8) . ?
C9 C9 1.400(12) 2_655 ?
C9 H9A 0.9300 . ?
C10 C11 1.374(8) . ?
C10 C12 1.509(8) . ?
C11 C11 1.389(12) 2_655 ?
C11 H11A 0.9300 . ?
C12 O5 1.264(7) . ?
C12 O6 1.271(7) . ?
C13 C14 1.375(8) . ?
C13 C15 1.378(8) 7_565 ?
C13 C16 1.507(8) . ?
C14 C15 1.375(8) . ?
C14 H14A 0.9300 . ?
C15 C13 1.378(8) 7_565 ?
C15 H15A 0.9300 . ?
C16 O7 1.252(7) . ?
C16 O8 1.265(7) . ?
C17 N2 1.318(7) . ?
C17 N3 1.348(7) . ?
C17 H17A 0.9300 . ?
C18 N1 1.310(7) . ?
C18 N3 1.338(8) . ?
C18 H18A 0.9300 . ?
C19 N4 1.338(7) . ?
C19 C20 1.403(8) . ?
C19 C24 1.421(8) . ?
C20 N6 1.362(7) . ?
C20 C21 1.386(9) . ?
C21 C22 1.364(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.391(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
N1 N2 1.379(6) . ?
N3 Cd3 2.255(5) 6_566 ?
N4 N5 1.360(6) . ?
N5 N6 1.308(6) . ?
O3 Cd2 2.363(4) 3_545 ?
O4 Cd1 2.379(4) 3_545 ?
O4 Cd2 2.456(4) 3_545 ?
N7 C26 1.371(9) . ?
N7 C25 1.434(9) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N7' C25' 1.365(10) . ?
N7' C26' 1.383(10) . ?
N7' H7'A 0.9000 . ?
N7' H7'B 0.9000 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
