#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501841.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_4501841
loop_
_publ_author_name
'Su, Zhi'
'Chen, Shui-Sheng'
'Fan, Jian'
'Chen, Man-Sheng'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Highly Connected Three-Dimensional Metal−Organic Frameworks Based
 on Polynuclear Secondary Building Units
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3675
_journal_paper_doi               10.1021/cg100535q
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C23 H18 Cd2 N4 O7'
_chemical_formula_sum            'C23 H18 Cd2 N4 O7'
_chemical_formula_weight         687.21
_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                104.4250(10)
_cell_angle_beta                 116.124(2)
_cell_angle_gamma                97.3723(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7012(7)
_cell_length_b                   11.0545(13)
_cell_length_c                   11.1571(7)
_cell_measurement_reflns_used    2962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.004
_cell_measurement_theta_min      2.379
_cell_volume                     1103.83(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5702
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0264
_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)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                3175
_reflns_number_total             3941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100535q_si_002.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1103.82(16)
_cod_database_code               4501841
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6471(4) 0.1899(3) 0.1616(4) 0.0200(8) Uani 1 1 d . . .
C2 C 0.5274(4) 0.2182(3) 0.1687(4) 0.0253(9) Uani 1 1 d . . .
H2 H 0.5100 0.2983 0.1675 0.030 Uiso 1 1 calc R . .
C3 C 0.4340(4) 0.1265(3) 0.1777(4) 0.0244(9) Uani 1 1 d . A .
C4 C 0.4637(4) 0.0111(3) 0.1904(4) 0.0229(8) Uani 1 1 d . . .
H4 H 0.4033 -0.0481 0.2015 0.028 Uiso 1 1 calc R . .
C5 C 0.5851(4) -0.0150(3) 0.1862(4) 0.0194(8) Uani 1 1 d . . .
C6 C 0.6761(4) 0.0726(3) 0.1708(4) 0.0206(8) Uani 1 1 d . . .
H6 H 0.7564 0.0532 0.1666 0.025 Uiso 1 1 calc R . .
C7 C 0.7400(4) 0.2874(3) 0.1393(4) 0.0249(9) Uani 1 1 d . . .
C8 C 0.2380(5) 0.2352(4) 0.1193(5) 0.0457(13) Uani 1 1 d . A .
H8 H 0.2795 0.2955 0.0929 0.055 Uiso 1 1 calc R . .
C9 C 0.1093(15) 0.1538(17) 0.188(2) 0.062(4) Uani 0.65(3) 1 d P A 1
H9A H 0.0379 0.1376 0.2129 0.074 Uiso 0.65(3) 1 calc PR A 1
C10 C 0.2263(15) 0.1038(15) 0.225(2) 0.054(4) Uani 0.65(3) 1 d P A 1
H10A H 0.2495 0.0499 0.2794 0.065 Uiso 0.65(3) 1 calc PR A 1
C10A C 0.1737(19) 0.044(2) 0.116(4) 0.060(9) Uani 0.35(3) 1 d P A 2
H10B H 0.1671 -0.0437 0.0988 0.072 Uiso 0.35(3) 1 calc PR A 2
C9A C 0.069(2) 0.1017(19) 0.099(4) 0.043(6) Uani 0.35(3) 1 d P A 2
H9AA H -0.0220 0.0611 0.0808 0.052 Uiso 0.35(3) 1 calc PR A 2
C11 C 0.5209(4) -0.2404(4) 0.1895(5) 0.0384(11) Uani 1 1 d . . .
H11 H 0.4340 -0.2413 0.1898 0.046 Uiso 1 1 calc R . .
C12 C 0.5818(4) -0.3385(4) 0.1859(5) 0.0381(11) Uani 1 1 d . . .
H12 H 0.5430 -0.4201 0.1829 0.046 Uiso 1 1 calc R . .
C13 C 0.7233(4) -0.1804(3) 0.1910(4) 0.0272(9) Uani 1 1 d . . .
H13 H 0.8007 -0.1299 0.1923 0.033 Uiso 1 1 calc R . .
C14 C 1.3634(4) 0.4941(4) 0.4908(4) 0.0377(10) Uani 1 1 d . . .
C15 C 1.4349(5) 0.5961(5) 0.4740(5) 0.0509(13) Uani 1 1 d . . .
H15 H 1.3927 0.6628 0.4569 0.061 Uiso 1 1 calc R . .
C16 C 1.5695(5) 0.6006(5) 0.4823(5) 0.0496(13) Uani 1 1 d . . .
H16 H 1.6146 0.6699 0.4692 0.060 Uiso 1 1 calc R . .
C17 C 1.2215(5) 0.4920(5) 0.4918(5) 0.0504(13) Uani 1 1 d . . .
H17A H 1.1788 0.4048 0.4821 0.061 Uiso 1 1 calc R . .
H17B H 1.2432 0.5494 0.5839 0.061 Uiso 1 1 calc R . .
C18 C 1.1101(4) 0.5308(4) 0.3792(4) 0.0307(9) Uani 1 1 d . . .
C19 C 0.9008(4) 0.0542(4) -0.4697(5) 0.0394(11) Uani 1 1 d . . .
C20 C 0.9213(5) -0.0640(4) -0.4554(5) 0.0452(12) Uani 1 1 d . . .
H20 H 0.8677 -0.1089 -0.4255 0.054 Uiso 1 1 calc R . .
C21 C 1.0204(5) -0.1169(4) -0.4848(5) 0.0443(11) Uani 1 1 d . . .
H21 H 1.0327 -0.1958 -0.4732 0.053 Uiso 1 1 calc R . .
C22 C 0.7954(4) 0.1100(4) -0.4324(5) 0.0445(12) Uani 1 1 d . . .
H22A H 0.7121 0.0393 -0.4630 0.053 Uiso 1 1 calc R . .
H22B H 0.7616 0.1671 -0.4859 0.053 Uiso 1 1 calc R . .
C23 C 0.8555(4) 0.1854(3) -0.2756(5) 0.0296(9) Uani 1 1 d . . .
Cd1 Cd 0.96438(3) 0.34610(2) 0.01554(3) 0.02321(9) Uani 1 1 d . . .
Cd2 Cd 0.86834(3) 0.58287(2) 0.19219(3) 0.02436(9) Uani 1 1 d . . .
N1 N 0.1125(3) 0.2286(3) 0.1124(4) 0.0323(8) Uani 1 1 d . . .
N2 N 0.3013(3) 0.1493(3) 0.1669(4) 0.0301(8) Uani 1 1 d . . .
N3 N 0.7095(3) -0.3017(3) 0.1870(3) 0.0269(7) Uani 1 1 d . . .
N4 N 0.6108(3) -0.1387(3) 0.1929(3) 0.0219(7) Uani 1 1 d . . .
O1 O 0.8225(3) 0.2481(2) 0.0965(3) 0.0354(7) Uani 1 1 d . . .
O2 O 0.7223(3) 0.3990(2) 0.1622(3) 0.0338(7) Uani 1 1 d . . .
O3 O 1.0961(3) 0.5026(3) 0.2583(3) 0.0412(7) Uani 1 1 d . . .
O4 O 1.0287(3) 0.5888(3) 0.4107(3) 0.0446(8) Uani 1 1 d . . .
O5 O 0.9904(3) 0.2319(2) -0.1980(3) 0.0336(7) Uani 1 1 d . . .
O6 O 0.7693(3) 0.2015(3) -0.2295(3) 0.0434(8) Uani 1 1 d . . .
O7 O 1.1429(3) 0.4947(3) 0.0160(3) 0.0249(6) Uani 1 1 d . . .
H7 H 1.209(4) 0.508(4) 0.079(4) 0.030 Uiso 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'
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
C2 C1 C6 119.7(3) . .
C2 C1 C7 118.3(3) . .
C6 C1 C7 122.0(3) . .
C3 C2 C1 119.6(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 121.0(3) . .
C4 C3 N2 119.6(3) . .
C2 C3 N2 119.4(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 121.0(3) . .
C6 C5 N4 120.9(3) . .
C4 C5 N4 118.1(3) . .
C5 C6 C1 119.7(3) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
O1 C7 O2 126.9(3) . .
O1 C7 C1 117.4(3) . .
O2 C7 C1 115.7(3) . .
N1 C8 N2 114.3(4) . .
N1 C8 H8 122.8 . .
N2 C8 H8 122.8 . .
N1 C9 C10 110.4(7) . .
N1 C9 H9A 124.8 . .
C10 C9 H9A 124.8 . .
N2 C10 C9 105.8(7) . .
N2 C10 H10A 127.1 . .
C9 C10 H10A 127.1 . .
C9A C10A N2 104.6(13) . .
C9A C10A H10B 127.7 . .
N2 C10A H10B 127.7 . .
C10A C9A N1 111.5(13) . .
C10A C9A H9AA 124.2 . .
N1 C9A H9AA 124.2 . .
C12 C11 N4 106.8(3) . .
C12 C11 H11 126.6 . .
N4 C11 H11 126.6 . .
C11 C12 N3 110.3(3) . .
C11 C12 H12 124.9 . .
N3 C12 H12 124.9 . .
N3 C13 N4 111.4(3) . .
N3 C13 H13 124.3 . .
N4 C13 H13 124.3 . .
C16 C14 C15 117.3(4) 2_866 .
C16 C14 C17 120.8(4) 2_866 .
C15 C14 C17 121.6(4) . .
C14 C15 C16 121.0(4) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C14 C16 C15 121.7(4) 2_866 .
C14 C16 H16 119.2 2_866 .
C15 C16 H16 119.2 . .
C18 C17 C14 116.6(3) . .
C18 C17 H17A 108.1 . .
C14 C17 H17A 108.1 . .
C18 C17 H17B 108.1 . .
C14 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
O3 C18 O4 121.5(4) . .
O3 C18 C17 120.8(4) . .
O4 C18 C17 117.7(4) . .
O3 C18 Cd2 67.9(2) . .
O4 C18 Cd2 54.0(2) . .
C17 C18 Cd2 168.1(3) . .
C21 C19 C20 117.8(4) 2_754 .
C21 C19 C22 122.3(4) 2_754 .
C20 C19 C22 119.8(4) . .
C19 C20 C21 121.6(4) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C19 C21 C20 120.5(4) 2_754 .
C19 C21 H21 119.7 2_754 .
C20 C21 H21 119.7 . .
C19 C22 C23 115.2(4) . .
C19 C22 H22A 108.5 . .
C23 C22 H22A 108.5 . .
C19 C22 H22B 108.5 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
O6 C23 O5 122.5(4) . .
O6 C23 C22 118.9(4) . .
O5 C23 C22 118.6(3) . .
O7 Cd1 N1 163.11(11) 2_765 1_655
O7 Cd1 O7 79.66(10) 2_765 .
N1 Cd1 O7 95.08(10) 1_655 .
O7 Cd1 O1 96.15(9) 2_765 .
N1 Cd1 O1 83.30(10) 1_655 .
O7 Cd1 O1 160.02(10) . .
O7 Cd1 O3 79.88(10) 2_765 .
N1 Cd1 O3 83.27(11) 1_655 .
O7 Cd1 O3 75.56(9) . .
O1 Cd1 O3 84.48(10) . .
O7 Cd1 O6 88.62(9) 2_765 .
N1 Cd1 O6 108.12(11) 1_655 .
O7 Cd1 O6 113.63(9) . .
O1 Cd1 O6 85.60(9) . .
O3 Cd1 O6 163.90(9) . .
O7 Cd1 O5 112.42(9) 2_765 .
N1 Cd1 O5 80.94(10) 1_655 .
O7 Cd1 O5 73.78(9) . .
O1 Cd1 O5 125.23(9) . .
O3 Cd1 O5 143.91(9) . .
O6 Cd1 O5 51.43(8) . .
O7 Cd1 Cd2 39.42(7) 2_765 .
N1 Cd1 Cd2 126.19(9) 1_655 .
O7 Cd1 Cd2 93.89(7) . .
O1 Cd1 Cd2 71.64(6) . .
O3 Cd1 Cd2 48.39(7) . .
O6 Cd1 Cd2 116.16(6) . .
O5 Cd1 Cd2 151.72(6) . .
O7 Cd2 N3 113.02(10) 2_765 1_565
O7 Cd2 O2 94.13(10) 2_765 .
N3 Cd2 O2 93.63(10) 1_565 .
O7 Cd2 O4 131.30(9) 2_765 .
N3 Cd2 O4 115.10(11) 1_565 .
O2 Cd2 O4 89.99(10) . .
O7 Cd2 O5 80.50(9) 2_765 2_765
N3 Cd2 O5 86.36(10) 1_565 2_765
O2 Cd2 O5 174.14(10) . 2_765
O4 Cd2 O5 95.33(10) . 2_765
O7 Cd2 O3 77.92(9) 2_765 .
N3 Cd2 O3 164.70(11) 1_565 .
O2 Cd2 O3 96.25(9) . .
O4 Cd2 O3 53.40(9) . .
O5 Cd2 O3 84.99(9) 2_765 .
O7 Cd2 C18 104.45(10) 2_765 .
N3 Cd2 C18 141.61(12) 1_565 .
O2 Cd2 C18 91.71(10) . .
O4 Cd2 C18 26.86(10) . .
O5 Cd2 C18 91.92(10) 2_765 .
O3 Cd2 C18 26.66(10) . .
O7 Cd2 Cd1 40.06(6) 2_765 .
N3 Cd2 Cd1 148.98(8) 1_565 .
O2 Cd2 Cd1 77.28(6) . .
O4 Cd2 Cd1 94.72(7) . .
O5 Cd2 Cd1 99.77(7) 2_765 .
O3 Cd2 Cd1 45.57(7) . .
C18 Cd2 Cd1 69.02(8) . .
C8 N1 C9 103.3(5) . .
C8 N1 C9A 101.5(8) . .
C9 N1 C9A 38.2(8) . .
C8 N1 Cd1 123.9(3) . 1_455
C9 N1 Cd1 132.3(5) . 1_455
C9A N1 Cd1 125.5(9) . 1_455
C8 N2 C10 104.2(4) . .
C8 N2 C3 127.6(3) . .
C10 N2 C3 127.3(4) . .
C8 N2 C10A 99.5(7) . .
C10 N2 C10A 44.5(10) . .
C3 N2 C10A 122.5(8) . .
C13 N3 C12 105.1(3) . .
C13 N3 Cd2 126.8(2) . 1_545
C12 N3 Cd2 128.1(2) . 1_545
C13 N4 C11 106.5(3) . .
C13 N4 C5 126.3(3) . .
C11 N4 C5 127.0(3) . .
C7 O1 Cd1 131.8(2) . .
C7 O2 Cd2 127.5(2) . .
C18 O3 Cd1 145.6(3) . .
C18 O3 Cd2 85.4(2) . .
Cd1 O3 Cd2 86.04(9) . .
C18 O4 Cd2 99.2(3) . .
C23 O5 Cd2 126.1(2) . 2_765
C23 O5 Cd1 92.0(2) . .
Cd2 O5 Cd1 96.37(9) 2_765 .
C23 O6 Cd1 94.0(3) . .
Cd2 O7 Cd1 100.52(10) 2_765 2_765
Cd2 O7 Cd1 106.68(11) 2_765 .
Cd1 O7 Cd1 100.34(9) 2_765 .
Cd2 O7 H7 120(4) 2_765 .
Cd1 O7 H7 119(4) 2_765 .
Cd1 O7 H7 109(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(5) .
C1 C6 1.389(4) .
C1 C7 1.512(5) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.380(5) .
C3 N2 1.432(4) .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 C6 1.380(4) .
C5 N4 1.443(4) .
C6 H6 0.9300 .
C7 O1 1.250(4) .
C7 O2 1.252(4) .
C8 N1 1.303(5) .
C8 N2 1.320(5) .
C8 H8 0.9300 .
C9 N1 1.331(10) .
C9 C10 1.370(13) .
C9 H9A 0.9300 .
C10 N2 1.358(8) .
C10 H10A 0.9300 .
C10A C9A 1.32(2) .
C10A N2 1.454(16) .
C10A H10B 0.9300 .
C9A N1 1.368(16) .
C9A H9AA 0.9300 .
C11 C12 1.336(5) .
C11 N4 1.364(4) .
C11 H11 0.9300 .
C12 N3 1.369(4) .
C12 H12 0.9300 .
C13 N3 1.317(4) .
C13 N4 1.350(4) .
C13 H13 0.9300 .
C14 C16 1.363(6) 2_866
C14 C15 1.379(6) .
C14 C17 1.520(5) .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C16 C14 1.363(6) 2_866
C16 H16 0.9300 .
C17 C18 1.505(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O3 1.241(5) .
C18 O4 1.262(4) .
C18 Cd2 2.758(4) .
C19 C21 1.362(6) 2_754
C19 C20 1.388(6) .
C19 C22 1.513(5) .
C20 C21 1.394(6) .
C20 H20 0.9300 .
C21 C19 1.362(6) 2_754
C21 H21 0.9300 .
C22 C23 1.521(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O6 1.251(4) .
C23 O5 1.259(5) .
Cd1 O7 2.239(3) 2_765
Cd1 N1 2.256(3) 1_655
Cd1 O7 2.352(3) .
Cd1 O1 2.360(2) .
Cd1 O3 2.448(3) .
Cd1 O6 2.516(3) .
Cd1 O5 2.554(3) .
Cd1 Cd2 3.4199(4) .
Cd2 O7 2.209(3) 2_765
Cd2 N3 2.242(3) 1_565
Cd2 O2 2.252(2) .
Cd2 O4 2.259(3) .
Cd2 O5 2.353(2) 2_765
Cd2 O3 2.563(3) .
N1 Cd1 2.256(3) 1_455
N3 Cd2 2.242(3) 1_545
O5 Cd2 2.353(2) 2_765
O7 Cd2 2.209(3) 2_765
O7 Cd1 2.239(3) 2_765
O7 H7 0.70(4) .
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
C6 C1 C2 C3 -3.3(6) . .
C7 C1 C2 C3 174.9(3) . .
C1 C2 C3 C4 4.9(6) . .
C1 C2 C3 N2 -172.1(4) . .
C2 C3 C4 C5 -3.5(6) . .
N2 C3 C4 C5 173.5(3) . .
C3 C4 C5 C6 0.5(6) . .
C3 C4 C5 N4 -177.1(3) . .
C4 C5 C6 C1 1.1(5) . .
N4 C5 C6 C1 178.6(3) . .
C2 C1 C6 C5 0.3(6) . .
C7 C1 C6 C5 -177.7(3) . .
C2 C1 C7 O1 -161.7(4) . .
C6 C1 C7 O1 16.4(5) . .
C2 C1 C7 O2 16.2(5) . .
C6 C1 C7 O2 -165.7(4) . .
N1 C9 C10 N2 -1.0(12) . .
N2 C10A C9A N1 10(2) . .
N4 C11 C12 N3 0.1(5) . .
C16 C14 C15 C16 0.9(8) 2_866 .
C17 C14 C15 C16 175.9(4) . .
C14 C15 C16 C14 -0.9(8) . 2_866
C16 C14 C17 C18 -140.5(5) 2_866 .
C15 C14 C17 C18 44.7(6) . .
C14 C17 C18 O3 35.4(6) . .
C14 C17 C18 O4 -146.9(4) . .
C14 C17 C18 Cd2 169.7(12) . .
C21 C19 C20 C21 0.8(8) 2_754 .
C22 C19 C20 C21 -178.2(4) . .
C19 C20 C21 C19 -0.8(8) . 2_754
C21 C19 C22 C23 -95.3(5) 2_754 .
C20 C19 C22 C23 83.6(5) . .
C19 C22 C23 O6 -159.2(4) . .
C19 C22 C23 O5 22.5(6) . .
O3 C18 Cd2 O7 5.8(2) . 2_765
O4 C18 Cd2 O7 178.7(2) . 2_765
C17 C18 Cd2 O7 -132.6(15) . 2_765
O3 C18 Cd2 N3 -161.4(2) . 1_565
O4 C18 Cd2 N3 11.4(3) . 1_565
C17 C18 Cd2 N3 60.2(15) . 1_565
O3 C18 Cd2 O2 100.6(2) . .
O4 C18 Cd2 O2 -86.6(2) . .
C17 C18 Cd2 O2 -37.9(15) . .
O3 C18 Cd2 O4 -172.9(4) . .
C17 C18 Cd2 O4 48.7(14) . .
O3 C18 Cd2 O5 -74.8(2) . 2_765
O4 C18 Cd2 O5 98.0(2) . 2_765
C17 C18 Cd2 O5 146.7(15) . 2_765
O4 C18 Cd2 O3 172.9(4) . .
C17 C18 Cd2 O3 -138.4(16) . .
O3 C18 Cd2 Cd1 24.9(2) . .
O4 C18 Cd2 Cd1 -162.3(3) . .
C17 C18 Cd2 Cd1 -113.6(15) . .
N1 Cd1 Cd2 O7 167.71(14) 1_655 2_765
O7 Cd1 Cd2 O7 68.52(14) . 2_765
O1 Cd1 Cd2 O7 -125.56(13) . 2_765
O3 Cd1 Cd2 O7 135.28(14) . 2_765
O6 Cd1 Cd2 O7 -50.22(12) . 2_765
O5 Cd1 Cd2 O7 6.20(16) . 2_765
O7 Cd1 Cd2 N3 36.99(18) 2_765 1_565
N1 Cd1 Cd2 N3 -155.30(17) 1_655 1_565
O7 Cd1 Cd2 N3 105.51(16) . 1_565
O1 Cd1 Cd2 N3 -88.58(16) . 1_565
O3 Cd1 Cd2 N3 172.27(17) . 1_565
O6 Cd1 Cd2 N3 -13.24(16) . 1_565
O5 Cd1 Cd2 N3 43.18(19) . 1_565
O7 Cd1 Cd2 O2 112.54(13) 2_765 .
N1 Cd1 Cd2 O2 -79.75(12) 1_655 .
O7 Cd1 Cd2 O2 -178.94(10) . .
O1 Cd1 Cd2 O2 -13.03(10) . .
O3 Cd1 Cd2 O2 -112.18(11) . .
O6 Cd1 Cd2 O2 62.31(10) . .
O5 Cd1 Cd2 O2 118.73(15) . .
O7 Cd1 Cd2 O4 -158.55(13) 2_765 .
N1 Cd1 Cd2 O4 9.17(12) 1_655 .
O7 Cd1 Cd2 O4 -90.02(10) . .
O1 Cd1 Cd2 O4 75.89(10) . .
O3 Cd1 Cd2 O4 -23.27(11) . .
O6 Cd1 Cd2 O4 151.23(10) . .
O5 Cd1 Cd2 O4 -152.35(14) . .
O7 Cd1 Cd2 O5 -62.30(12) 2_765 2_765
N1 Cd1 Cd2 O5 105.41(12) 1_655 2_765
O7 Cd1 Cd2 O5 6.22(9) . 2_765
O1 Cd1 Cd2 O5 172.14(10) . 2_765
O3 Cd1 Cd2 O5 72.98(11) . 2_765
O6 Cd1 Cd2 O5 -112.53(10) . 2_765
O5 Cd1 Cd2 O5 -56.11(17) . 2_765
O7 Cd1 Cd2 O3 -135.28(14) 2_765 .
N1 Cd1 Cd2 O3 32.43(13) 1_655 .
O7 Cd1 Cd2 O3 -66.76(11) . .
O1 Cd1 Cd2 O3 99.16(11) . .
O6 Cd1 Cd2 O3 174.50(11) . .
O5 Cd1 Cd2 O3 -129.09(15) . .
O7 Cd1 Cd2 C18 -150.61(13) 2_765 .
N1 Cd1 Cd2 C18 17.10(13) 1_655 .
O7 Cd1 Cd2 C18 -82.08(10) . .
O1 Cd1 Cd2 C18 83.83(11) . .
O3 Cd1 Cd2 C18 -15.33(12) . .
O6 Cd1 Cd2 C18 159.17(11) . .
O5 Cd1 Cd2 C18 -144.41(15) . .
N2 C8 N1 C9 13.8(11) . .
N2 C8 N1 C9A -25.3(15) . .
N2 C8 N1 Cd1 -173.5(3) . 1_455
C10 C9 N1 C8 -7.3(12) . .
C10 C9 N1 C9A 84.5(17) . .
C10 C9 N1 Cd1 -179.1(7) . 1_455
C10A C9A N1 C8 7.6(18) . .
C10A C9A N1 C9 -89(2) . .
C10A C9A N1 Cd1 155.1(15) . 1_455
N1 C8 N2 C10 -14.6(10) . .
N1 C8 N2 C3 175.5(4) . .
N1 C8 N2 C10A 30.7(17) . .
C9 C10 N2 C8 8.8(10) . .
C9 C10 N2 C3 178.6(8) . .
C9 C10 N2 C10A -80.4(12) . .
C4 C3 N2 C8 -161.4(4) . .
C2 C3 N2 C8 15.7(6) . .
C4 C3 N2 C10 31.0(13) . .
C2 C3 N2 C10 -151.9(11) . .
C4 C3 N2 C10A -23.7(19) . .
C2 C3 N2 C10A 153.4(19) . .
C9A C10A N2 C8 -22.8(19) . .
C9A C10A N2 C10 77.8(18) . .
C9A C10A N2 C3 -170.1(11) . .
N4 C13 N3 C12 0.2(5) . .
N4 C13 N3 Cd2 -177.0(2) . 1_545
C11 C12 N3 C13 -0.2(5) . .
C11 C12 N3 Cd2 177.0(3) . 1_545
N3 C13 N4 C11 -0.2(5) . .
N3 C13 N4 C5 -174.9(3) . .
C12 C11 N4 C13 0.1(5) . .
C12 C11 N4 C5 174.7(4) . .
C6 C5 N4 C13 2.8(6) . .
C4 C5 N4 C13 -179.6(4) . .
C6 C5 N4 C11 -170.9(4) . .
C4 C5 N4 C11 6.7(6) . .
O2 C7 O1 Cd1 -7.2(6) . .
C1 C7 O1 Cd1 170.6(2) . .
O7 Cd1 O1 C7 -14.7(4) 2_765 .
N1 Cd1 O1 C7 148.3(4) 1_655 .
O7 Cd1 O1 C7 61.9(5) . .
O3 Cd1 O1 C7 64.5(4) . .
O6 Cd1 O1 C7 -102.9(4) . .
O5 Cd1 O1 C7 -137.8(3) . .
Cd2 Cd1 O1 C7 16.6(3) . .
O1 C7 O2 Cd2 -17.6(6) . .
C1 C7 O2 Cd2 164.6(2) . .
O7 Cd2 O2 C7 57.9(3) 2_765 .
N3 Cd2 O2 C7 171.3(3) 1_565 .
O4 Cd2 O2 C7 -73.6(3) . .
O3 Cd2 O2 C7 -20.4(3) . .
C18 Cd2 O2 C7 -46.8(3) . .
Cd1 Cd2 O2 C7 21.3(3) . .
O4 C18 O3 Cd1 -82.9(6) . .
C17 C18 O3 Cd1 94.6(5) . .
Cd2 C18 O3 Cd1 -76.2(4) . .
O4 C18 O3 Cd2 -6.8(4) . .
C17 C18 O3 Cd2 170.8(4) . .
O7 Cd1 O3 C18 103.0(5) 2_765 .
N1 Cd1 O3 C18 -78.2(5) 1_655 .
O7 Cd1 O3 C18 -175.2(5) . .
O1 Cd1 O3 C18 5.7(5) . .
O6 Cd1 O3 C18 57.9(6) . .
O5 Cd1 O3 C18 -142.6(4) . .
Cd2 Cd1 O3 C18 76.0(5) . .
O7 Cd1 O3 Cd2 26.99(8) 2_765 .
N1 Cd1 O3 Cd2 -154.16(10) 1_655 .
O7 Cd1 O3 Cd2 108.81(9) . .
O1 Cd1 O3 Cd2 -70.28(8) . .
O6 Cd1 O3 Cd2 -18.1(4) . .
O5 Cd1 O3 Cd2 141.37(12) . .
O7 Cd2 O3 C18 -174.2(2) 2_765 .
N3 Cd2 O3 C18 48.6(5) 1_565 .
O2 Cd2 O3 C18 -81.3(2) . .
O4 Cd2 O3 C18 4.0(2) . .
O5 Cd2 O3 C18 104.4(2) 2_765 .
Cd1 Cd2 O3 C18 -146.6(3) . .
O7 Cd2 O3 Cd1 -27.59(9) 2_765 .
N3 Cd2 O3 Cd1 -164.8(3) 1_565 .
O2 Cd2 O3 Cd1 65.32(10) . .
O4 Cd2 O3 Cd1 150.64(14) . .
O5 Cd2 O3 Cd1 -108.92(9) 2_765 .
C18 Cd2 O3 Cd1 146.6(3) . .
O3 C18 O4 Cd2 7.8(4) . .
C17 C18 O4 Cd2 -169.9(3) . .
O7 Cd2 O4 C18 -1.7(3) 2_765 .
N3 Cd2 O4 C18 -172.2(2) 1_565 .
O2 Cd2 O4 C18 93.8(2) . .
O5 Cd2 O4 C18 -83.7(2) 2_765 .
O3 Cd2 O4 C18 -4.0(2) . .
Cd1 Cd2 O4 C18 16.6(2) . .
O6 C23 O5 Cd2 -102.7(4) . 2_765
C22 C23 O5 Cd2 75.6(4) . 2_765
O6 C23 O5 Cd1 -3.3(4) . .
C22 C23 O5 Cd1 174.9(3) . .
O7 Cd1 O5 C23 -67.0(2) 2_765 .
N1 Cd1 O5 C23 123.8(2) 1_655 .
O7 Cd1 O5 C23 -138.2(2) . .
O1 Cd1 O5 C23 48.7(2) . .
O3 Cd1 O5 C23 -171.1(2) . .
O6 Cd1 O5 C23 1.8(2) . .
Cd2 Cd1 O5 C23 -71.2(2) . .
O7 Cd1 O5 Cd2 59.65(11) 2_765 2_765
N1 Cd1 O5 Cd2 -109.59(11) 1_655 2_765
O7 Cd1 O5 Cd2 -11.56(8) . 2_765
O1 Cd1 O5 Cd2 175.32(9) . 2_765
O3 Cd1 O5 Cd2 -44.44(19) . 2_765
O6 Cd1 O5 Cd2 128.42(14) . 2_765
Cd2 Cd1 O5 Cd2 55.40(17) . 2_765
O5 C23 O6 Cd1 3.4(4) . .
C22 C23 O6 Cd1 -174.9(3) . .
O7 Cd1 O6 C23 118.7(2) 2_765 .
N1 Cd1 O6 C23 -63.6(2) 1_655 .
O7 Cd1 O6 C23 40.6(2) . .
O1 Cd1 O6 C23 -145.1(2) . .
O3 Cd1 O6 C23 162.9(3) . .
O5 Cd1 O6 C23 -1.8(2) . .
Cd2 Cd1 O6 C23 147.9(2) . .
O7 Cd1 O7 Cd2 -104.39(13) 2_765 2_765
N1 Cd1 O7 Cd2 91.81(12) 1_655 2_765
O1 Cd1 O7 Cd2 176.17(19) . 2_765
O3 Cd1 O7 Cd2 173.51(12) . 2_765
O6 Cd1 O7 Cd2 -20.50(13) . 2_765
O5 Cd1 O7 Cd2 12.79(9) . 2_765
Cd2 Cd1 O7 Cd2 -141.30(8) . 2_765
O7 Cd1 O7 Cd1 0.0 2_765 2_765
N1 Cd1 O7 Cd1 -163.80(12) 1_655 2_765
O1 Cd1 O7 Cd1 -79.4(3) . 2_765
O3 Cd1 O7 Cd1 -82.10(11) . 2_765
O6 Cd1 O7 Cd1 83.89(11) . 2_765
O5 Cd1 O7 Cd1 117.18(11) . 2_765
Cd2 Cd1 O7 Cd1 -36.91(9) . 2_765
