#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315380.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_4315380
loop_
_publ_author_name
'Fuwei Zhang'
'Zifeng Li'
'Tiezhu Ge'
'Hongchang Yao'
'Gang Li'
'Huijie Lu'
'Yanyan Zhu'
_publ_section_title
;
 Four Novel Frameworks Built by Imidazole-Based Dicarboxylate Ligands:
 Hydro(Solvo)thermal Synthesis, Crystal Structures, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3776
_journal_page_last               3788
_journal_paper_doi               10.1021/ic902483m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C29 H24 Cd2 N7 O9'
_chemical_formula_weight         839.35
_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                 104.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.615(3)
_cell_length_b                   12.295(3)
_cell_length_c                   20.242(4)
_cell_measurement_reflns_used    10308
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.65
_cell_volume                     3044.6(13)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Oscillation  frames'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33603
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0302
_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)+(0.0377P)²+4.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                6290
_reflns_number_total             6613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902483m_si_005.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 the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3044.4(11)
_cod_database_code               4315380
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.344316(16) 0.130004(16) 0.310169(9) 0.02555(7) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.02617(8) Uani 1 2 d S . .
Cd3 Cd 0.0000 0.5000 0.0000 0.02952(8) Uani 1 2 d S . .
O1 O 0.44174(18) -0.01414(18) 0.37814(12) 0.0370(5) Uani 1 1 d . . .
O2 O 0.44081(18) -0.11666(18) 0.46825(11) 0.0375(5) Uani 1 1 d . . .
O3 O 0.32241(19) -0.14830(19) 0.54762(11) 0.0404(5) Uani 1 1 d . . .
O4 O 0.16048(18) -0.0935(2) 0.55921(11) 0.0406(5) Uani 1 1 d . . .
O5 O 0.2673(2) 0.29502(18) 0.26284(11) 0.0422(6) Uani 1 1 d . . .
O6 O 0.1605(2) 0.37902(17) 0.17586(12) 0.0470(6) Uani 1 1 d . . .
O7 O 0.01960(18) 0.19013(17) -0.00849(10) 0.0339(5) Uani 1 1 d . . .
O8 O 0.05939(19) 0.33396(17) 0.05981(11) 0.0380(5) Uani 1 1 d . . .
O9 O 0.3442(4) 0.3504(3) 0.0856(2) 0.1001(13) Uiso 1 1 d D . .
N1 N 0.4910(2) 0.1409(2) 0.26050(13) 0.0333(6) Uani 1 1 d . . .
N2 N 0.8672(2) 0.0442(2) 0.05961(13) 0.0327(5) Uani 1 1 d . . .
N3 N 0.4200(2) 0.2664(2) 0.39527(13) 0.0345(6) Uani 1 1 d . . .
N4 N 0.23579(19) 0.06640(19) 0.37461(11) 0.0268(5) Uani 1 1 d . . .
N5 N 0.12329(19) 0.0282(2) 0.44073(12) 0.0284(5) Uani 1 1 d . . .
N6 N 0.2293(2) 0.09460(19) 0.20056(12) 0.0279(5) Uani 1 1 d . . .
N7 N 0.1282(2) 0.05251(19) 0.09607(12) 0.0297(5) Uani 1 1 d . . .
C1 C 0.4821(3) 0.1925(3) 0.20109(17) 0.0393(7) Uani 1 1 d . . .
H1A H 0.4220 0.2375 0.1854 0.047 Uiso 1 1 calc R . .
C2 C 0.5565(3) 0.1825(3) 0.16207(16) 0.0351(7) Uani 1 1 d . . .
H2A H 0.5465 0.2199 0.1211 0.042 Uiso 1 1 calc R . .
C3 C 0.6473(2) 0.1155(2) 0.18463(13) 0.0238(5) Uani 1 1 d . . .
C4 C 0.6588(3) 0.0654(3) 0.24754(16) 0.0368(7) Uani 1 1 d . . .
H4A H 0.7195 0.0220 0.2653 0.044 Uiso 1 1 calc R . .
C5 C 0.5803(3) 0.0802(3) 0.28353(15) 0.0368(7) Uani 1 1 d . . .
H5A H 0.5898 0.0464 0.3257 0.044 Uiso 1 1 calc R . .
C6 C 0.8083(3) 0.1345(3) 0.05085(18) 0.0432(8) Uani 1 1 d . . .
H6A H 0.8154 0.1821 0.0165 0.052 Uiso 1 1 calc R . .
C7 C 0.7369(3) 0.1619(3) 0.09005(17) 0.0417(8) Uani 1 1 d . . .
H7A H 0.6974 0.2264 0.0820 0.050 Uiso 1 1 calc R . .
C8 C 0.7245(2) 0.0924(2) 0.14155(14) 0.0273(6) Uani 1 1 d . . .
C9 C 0.7847(3) -0.0025(3) 0.14992(17) 0.0383(7) Uani 1 1 d . . .
H9A H 0.7783 -0.0523 0.1833 0.046 Uiso 1 1 calc R . .
C10 C 0.8541(3) -0.0230(3) 0.10867(18) 0.0420(8) Uani 1 1 d . . .
H10A H 0.8942 -0.0873 0.1153 0.050 Uiso 1 1 calc R . .
C11 C 0.4961(3) 0.3354(3) 0.3851(2) 0.0494(9) Uani 1 1 d . . .
H11A H 0.5283 0.3215 0.3492 0.059 Uiso 1 1 calc R . .
C12 C 0.5295(3) 0.4260(3) 0.4247(2) 0.0495(9) Uani 1 1 d . . .
H12A H 0.5833 0.4709 0.4153 0.059 Uiso 1 1 calc R . .
C13 C 0.4839(3) 0.4506(3) 0.47826(15) 0.0352(7) Uani 1 1 d . . .
C14 C 0.4060(3) 0.3779(3) 0.48923(17) 0.0465(8) Uani 1 1 d . . .
H14A H 0.3730 0.3894 0.5250 0.056 Uiso 1 1 calc R . .
C15 C 0.3771(3) 0.2885(3) 0.44744(17) 0.0460(8) Uani 1 1 d . . .
H15A H 0.3248 0.2412 0.4563 0.055 Uiso 1 1 calc R . .
C16 C 0.3976(2) -0.0475(2) 0.42327(14) 0.0278(6) Uani 1 1 d . . .
C17 C 0.2871(2) -0.0065(2) 0.42319(14) 0.0251(5) Uani 1 1 d . . .
C18 C 0.2178(2) -0.0296(2) 0.46447(14) 0.0258(5) Uani 1 1 d . . .
C19 C 0.2325(2) -0.0938(2) 0.52749(14) 0.0304(6) Uani 1 1 d . . .
C20 C 0.1379(2) 0.0847(2) 0.38716(14) 0.0286(6) Uani 1 1 d . . .
C21 C 0.0547(3) 0.1590(3) 0.34517(18) 0.0435(8) Uani 1 1 d . . .
H21A H 0.0911 0.2229 0.3332 0.052 Uiso 1 1 calc R . .
H21B H 0.0048 0.1828 0.3719 0.052 Uiso 1 1 calc R . .
C22 C -0.0097(4) 0.1048(4) 0.2807(3) 0.0763(14) Uani 1 1 d . . .
H22A H -0.0627 0.1549 0.2554 0.114 Uiso 1 1 calc R . .
H22B H -0.0465 0.0419 0.2924 0.114 Uiso 1 1 calc R . .
H22C H 0.0391 0.0830 0.2535 0.114 Uiso 1 1 calc R . .
C23 C 0.2072(2) 0.2913(2) 0.20496(15) 0.0304(6) Uani 1 1 d . . .
C24 C 0.1858(2) 0.1883(2) 0.16826(13) 0.0244(5) Uani 1 1 d . . .
C25 C 0.1242(2) 0.1626(2) 0.10374(14) 0.0252(5) Uani 1 1 d . . .
C26 C 0.0638(2) 0.2322(2) 0.04727(14) 0.0263(6) Uani 1 1 d . . .
C27 C 0.1916(3) 0.0154(2) 0.15483(15) 0.0320(6) Uani 1 1 d . A .
C28 C 0.2161(4) -0.1035(3) 0.1673(2) 0.0606(11) Uani 1 1 d D . .
C29 C 0.1821(9) -0.1457(8) 0.2290(5) 0.095(4) Uiso 0.614(12) 1 d PD A 1
H29A H 0.1995 -0.2217 0.2348 0.142 Uiso 0.614(12) 1 calc PR A 1
H29B H 0.1048 -0.1359 0.2227 0.142 Uiso 0.614(12) 1 calc PR A 1
H29C H 0.2203 -0.1064 0.2687 0.142 Uiso 0.614(12) 1 calc PR A 1
C29' C 0.2761(9) -0.1342(11) 0.2259(6) 0.094(6) Uiso 0.386(12) 1 d P A 2
H29D H 0.3519 -0.1260 0.2263 0.141 Uiso 0.386(12) 1 calc PR A 2
H29E H 0.2612 -0.2092 0.2335 0.141 Uiso 0.386(12) 1 calc PR A 2
H29F H 0.2595 -0.0903 0.2613 0.141 Uiso 0.386(12) 1 calc PR A 2
H9W H 0.4029 0.3913 0.0958 0.141 Uiso 1 1 d RD . .
H9E H 0.2961 0.3600 0.1095 0.141 Uiso 1 1 d RD . .
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
N4 Cd1 N1 159.40(9) . . ?
N4 Cd1 O5 106.67(9) . . ?
N1 Cd1 O5 93.88(9) . . ?
N4 Cd1 N6 99.12(9) . . ?
N1 Cd1 N6 88.60(9) . . ?
O5 Cd1 N6 71.34(8) . . ?
N4 Cd1 O1 73.07(8) . . ?
N1 Cd1 O1 86.55(8) . . ?
O5 Cd1 O1 167.84(8) . . ?
N6 Cd1 O1 120.82(8) . . ?
N4 Cd1 N3 91.05(9) . . ?
N1 Cd1 N3 92.90(10) . . ?
O5 Cd1 N3 75.20(8) . . ?
N6 Cd1 N3 146.53(8) . . ?
O1 Cd1 N3 92.63(9) . . ?
N7 Cd2 N7 180.00(16) 3 . ?
N7 Cd2 N2 93.24(9) 3 1_455 ?
N7 Cd2 N2 86.76(9) . 1_455 ?
N7 Cd2 N2 86.76(9) 3 3_655 ?
N7 Cd2 N2 93.24(9) . 3_655 ?
N2 Cd2 N2 180.00(9) 1_455 3_655 ?
N7 Cd2 O7 73.67(8) 3 3 ?
N7 Cd2 O7 106.33(8) . 3 ?
N2 Cd2 O7 95.20(8) 1_455 3 ?
N2 Cd2 O7 84.80(8) 3_655 3 ?
N7 Cd2 O7 106.33(8) 3 . ?
N7 Cd2 O7 73.67(8) . . ?
N2 Cd2 O7 84.80(8) 1_455 . ?
N2 Cd2 O7 95.20(8) 3_655 . ?
O7 Cd2 O7 180.00(16) 3 . ?
N5 Cd3 N5 180.00(16) 4_565 2 ?
N5 Cd3 O4 105.98(8) 4_565 2 ?
N5 Cd3 O4 74.02(8) 2 2 ?
N5 Cd3 O4 74.02(8) 4_565 4_565 ?
N5 Cd3 O4 105.98(8) 2 4_565 ?
O4 Cd3 O4 180.00(10) 2 4_565 ?
N5 Cd3 O8 88.04(9) 4_565 . ?
N5 Cd3 O8 91.96(9) 2 . ?
O4 Cd3 O8 88.04(8) 2 . ?
O4 Cd3 O8 91.96(8) 4_565 . ?
N5 Cd3 O8 91.96(9) 4_565 3_565 ?
N5 Cd3 O8 88.04(9) 2 3_565 ?
O4 Cd3 O8 91.96(8) 2 3_565 ?
O4 Cd3 O8 88.04(8) 4_565 3_565 ?
O8 Cd3 O8 180.00(9) . 3_565 ?
C16 O1 Cd1 113.93(18) . . ?
C19 O4 Cd3 112.54(19) . 2_545 ?
C23 O5 Cd1 116.97(19) . . ?
C26 O7 Cd2 112.16(18) . . ?
C26 O8 Cd3 139.02(18) . . ?
H9W O9 H9E 116.9 . . ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Cd1 120.7(2) . . ?
C1 N1 Cd1 121.1(2) . . ?
C6 N2 C10 116.9(3) . . ?
C6 N2 Cd2 124.8(2) . 1_655 ?
C10 N2 Cd2 118.2(2) . 1_655 ?
C15 N3 C11 116.2(3) . . ?
C15 N3 Cd1 122.7(2) . . ?
C11 N3 Cd1 120.2(2) . . ?
C20 N4 C17 105.7(2) . . ?
C20 N4 Cd1 140.49(19) . . ?
C17 N4 Cd1 113.30(17) . . ?
C20 N5 C18 105.9(2) . . ?
C20 N5 Cd3 140.8(2) . 2_545 ?
C18 N5 Cd3 113.28(18) . 2_545 ?
C27 N6 C24 104.3(2) . . ?
C27 N6 Cd1 143.74(19) . . ?
C24 N6 Cd1 111.94(17) . . ?
C27 N7 C25 105.5(2) . . ?
C27 N7 Cd2 143.0(2) . . ?
C25 N7 Cd2 109.70(18) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 C8 121.1(2) . . ?
C2 C3 C8 121.7(2) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 123.4(3) . . ?
N2 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 C3 120.7(3) . . ?
C7 C8 C3 122.4(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N3 C11 C12 123.6(3) . . ?
N3 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C14 115.7(3) . . ?
C12 C13 C13 122.3(4) . 3_666 ?
C14 C13 C13 122.0(4) . 3_666 ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
N3 C15 C14 123.5(3) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
O1 C16 O2 123.7(3) . . ?
O1 C16 C17 118.3(3) . . ?
O2 C16 C17 117.9(2) . . ?
N4 C17 C18 108.1(2) . . ?
N4 C17 C16 120.2(2) . . ?
C18 C17 C16 131.7(3) . . ?
N5 C18 C17 107.9(2) . . ?
N5 C18 C19 119.8(2) . . ?
C17 C18 C19 132.2(3) . . ?
O4 C19 O3 122.5(3) . . ?
O4 C19 C18 119.7(3) . . ?
O3 C19 C18 117.7(3) . . ?
N5 C20 N4 112.4(2) . . ?
N5 C20 C21 124.3(3) . . ?
N4 C20 C21 123.2(3) . . ?
C20 C21 C22 112.1(3) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 O6 120.5(3) . . ?
O5 C23 C24 120.7(3) . . ?
O6 C23 C24 118.9(2) . . ?
N6 C24 C25 109.0(2) . . ?
N6 C24 C23 118.9(2) . . ?
C25 C24 C23 132.1(3) . . ?
N7 C25 C24 107.8(2) . . ?
N7 C25 C26 120.8(2) . . ?
C24 C25 C26 131.4(2) . . ?
O7 C26 O8 123.7(3) . . ?
O7 C26 C25 119.5(3) . . ?
O8 C26 C25 116.8(2) . . ?
N7 C27 N6 113.4(2) . . ?
N7 C27 C28 122.3(3) . . ?
N6 C27 C28 124.3(3) . . ?
C29' C28 C27 119.2(6) . . ?
C29' C28 C29 50.4(5) . . ?
C27 C28 C29 112.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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 N4 2.249(2) . ?
Cd1 N1 2.315(2) . ?
Cd1 O5 2.350(2) . ?
Cd1 N6 2.376(2) . ?
Cd1 O1 2.391(2) . ?
Cd1 N3 2.427(3) . ?
Cd2 N7 2.297(2) 3 ?
Cd2 N7 2.297(2) . ?
Cd2 N2 2.355(2) 1_455 ?
Cd2 N2 2.355(2) 3_655 ?
Cd2 O7 2.361(2) 3 ?
Cd2 O7 2.361(2) . ?
Cd3 N5 2.211(2) 4_565 ?
Cd3 N5 2.211(2) 2 ?
Cd3 O4 2.381(2) 2 ?
Cd3 O4 2.381(2) 4_565 ?
Cd3 O8 2.398(2) . ?
Cd3 O8 2.398(2) 3_565 ?
O1 C16 1.249(3) . ?
O2 C16 1.268(4) . ?
O3 C19 1.294(4) . ?
O4 C19 1.234(4) . ?
O4 Cd3 2.381(2) 2_545 ?
O5 C23 1.231(4) . ?
O6 C23 1.298(4) . ?
O7 C26 1.242(3) . ?
O8 C26 1.281(3) . ?
O9 H9W 0.8777 . ?
O9 H9E 0.8731 . ?
N1 C5 1.337(4) . ?
N1 C1 1.339(4) . ?
N2 C6 1.325(4) . ?
N2 C10 1.332(4) . ?
N2 Cd2 2.355(2) 1_655 ?
N3 C15 1.327(4) . ?
N3 C11 1.334(5) . ?
N4 C20 1.340(4) . ?
N4 C17 1.371(4) . ?
N5 C20 1.338(4) . ?
N5 C18 1.371(4) . ?
N5 Cd3 2.211(2) 2_545 ?
N6 C27 1.348(4) . ?
N6 C24 1.371(3) . ?
N7 C27 1.341(4) . ?
N7 C25 1.364(3) . ?
C1 C2 1.373(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.394(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(4) . ?
C3 C8 1.484(4) . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.381(4) . ?
C9 C10 1.373(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(5) . ?
C13 C13 1.497(6) 3_666 ?
C14 C15 1.381(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.482(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.472(4) . ?
C20 C21 1.491(4) . ?
C21 C22 1.513(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.460(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.482(4) . ?
C27 C28 1.502(4) . ?
C28 C29' 1.297(15) . ?
C28 C29 1.508(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9W O1 0.88 2.23 3.104(5) 176.4 2_655
O9 H9W O2 0.88 2.61 3.186(5) 123.8 2_655
O9 H9E O6 0.87 2.43 3.302(5) 177.7 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cd1 O1 C16 -9.3(2) . . . . ?
N1 Cd1 O1 C16 173.8(2) . . . . ?
O5 Cd1 O1 C16 81.3(4) . . . . ?
N6 Cd1 O1 C16 -99.9(2) . . . . ?
N3 Cd1 O1 C16 81.0(2) . . . . ?
N4 Cd1 O5 C23 -95.9(2) . . . . ?
N1 Cd1 O5 C23 85.5(3) . . . . ?
N6 Cd1 O5 C23 -1.7(2) . . . . ?
O1 Cd1 O5 C23 177.1(3) . . . . ?
N3 Cd1 O5 C23 177.5(3) . . . . ?
N7 Cd2 O7 C26 162.2(2) 3 . . . ?
N7 Cd2 O7 C26 -17.8(2) . . . . ?
N2 Cd2 O7 C26 70.4(2) 1_455 . . . ?
N2 Cd2 O7 C26 -109.6(2) 3_655 . . . ?
O7 Cd2 O7 C26 -62(51) 3 . . . ?
N5 Cd3 O8 C26 -62.3(3) 4_565 . . . ?
N5 Cd3 O8 C26 117.7(3) 2 . . . ?
O4 Cd3 O8 C26 43.8(3) 2 . . . ?
O4 Cd3 O8 C26 -136.2(3) 4_565 . . . ?
O8 Cd3 O8 C26 -109(100) 3_565 . . . ?
N4 Cd1 N1 C5 -13.4(4) . . . . ?
O5 Cd1 N1 C5 162.7(3) . . . . ?
N6 Cd1 N1 C5 -126.1(3) . . . . ?
O1 Cd1 N1 C5 -5.1(3) . . . . ?
N3 Cd1 N1 C5 87.4(3) . . . . ?
N4 Cd1 N1 C1 154.6(3) . . . . ?
O5 Cd1 N1 C1 -29.3(3) . . . . ?
N6 Cd1 N1 C1 41.9(3) . . . . ?
O1 Cd1 N1 C1 162.9(3) . . . . ?
N3 Cd1 N1 C1 -104.7(3) . . . . ?
N4 Cd1 N3 C15 -11.5(3) . . . . ?
N1 Cd1 N3 C15 -171.3(3) . . . . ?
O5 Cd1 N3 C15 95.5(3) . . . . ?
N6 Cd1 N3 C15 96.9(3) . . . . ?
O1 Cd1 N3 C15 -84.6(3) . . . . ?
N4 Cd1 N3 C11 179.8(3) . . . . ?
N1 Cd1 N3 C11 20.0(3) . . . . ?
O5 Cd1 N3 C11 -73.2(3) . . . . ?
N6 Cd1 N3 C11 -71.8(3) . . . . ?
O1 Cd1 N3 C11 106.7(3) . . . . ?
N1 Cd1 N4 C20 -172.9(3) . . . . ?
O5 Cd1 N4 C20 11.2(3) . . . . ?
N6 Cd1 N4 C20 -61.9(3) . . . . ?
O1 Cd1 N4 C20 178.5(3) . . . . ?
N3 Cd1 N4 C20 86.1(3) . . . . ?
N1 Cd1 N4 C17 17.3(4) . . . . ?
O5 Cd1 N4 C17 -158.63(18) . . . . ?
N6 Cd1 N4 C17 128.24(19) . . . . ?
O1 Cd1 N4 C17 8.66(18) . . . . ?
N3 Cd1 N4 C17 -83.77(19) . . . . ?
N4 Cd1 N6 C27 -75.7(4) . . . . ?
N1 Cd1 N6 C27 85.1(4) . . . . ?
O5 Cd1 N6 C27 179.7(4) . . . . ?
O1 Cd1 N6 C27 -0.1(4) . . . . ?
N3 Cd1 N6 C27 178.2(3) . . . . ?
N4 Cd1 N6 C24 107.79(19) . . . . ?
N1 Cd1 N6 C24 -91.40(19) . . . . ?
O5 Cd1 N6 C24 3.17(18) . . . . ?
O1 Cd1 N6 C24 -176.54(17) . . . . ?
N3 Cd1 N6 C24 1.7(3) . . . . ?
N7 Cd2 N7 C27 -90(96) 3 . . . ?
N2 Cd2 N7 C27 91.3(4) 1_455 . . . ?
N2 Cd2 N7 C27 -88.7(4) 3_655 . . . ?
O7 Cd2 N7 C27 -3.2(4) 3 . . . ?
O7 Cd2 N7 C27 176.8(4) . . . . ?
N7 Cd2 N7 C25 109(96) 3 . . . ?
N2 Cd2 N7 C25 -70.2(2) 1_455 . . . ?
N2 Cd2 N7 C25 109.8(2) 3_655 . . . ?
O7 Cd2 N7 C25 -164.67(18) 3 . . . ?
O7 Cd2 N7 C25 15.33(18) . . . . ?
C5 N1 C1 C2 2.8(5) . . . . ?
Cd1 N1 C1 C2 -165.6(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C1 C2 C3 C8 173.6(3) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C8 C3 C4 C5 -173.8(3) . . . . ?
C1 N1 C5 C4 -3.0(5) . . . . ?
Cd1 N1 C5 C4 165.5(3) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C10 N2 C6 C7 0.9(6) . . . . ?
Cd2 N2 C6 C7 -175.0(3) 1_655 . . . ?
N2 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C3 -178.6(3) . . . . ?
C4 C3 C8 C9 22.2(4) . . . . ?
C2 C3 C8 C9 -153.6(3) . . . . ?
C4 C3 C8 C7 -160.1(3) . . . . ?
C2 C3 C8 C7 24.1(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C3 C8 C9 C10 178.8(3) . . . . ?
C6 N2 C10 C9 -0.6(6) . . . . ?
Cd2 N2 C10 C9 175.5(3) 1_655 . . . ?
C8 C9 C10 N2 -0.4(6) . . . . ?
C15 N3 C11 C12 -0.8(6) . . . . ?
Cd1 N3 C11 C12 168.6(3) . . . . ?
N3 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C13 -178.7(4) . . . 3_666 ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C13 C14 C15 178.9(4) 3_666 . . . ?
C11 N3 C15 C14 1.1(6) . . . . ?
Cd1 N3 C15 C14 -168.0(3) . . . . ?
C13 C14 C15 N3 -0.2(6) . . . . ?
Cd1 O1 C16 O2 -173.7(2) . . . . ?
Cd1 O1 C16 C17 8.2(3) . . . . ?
C20 N4 C17 C18 -0.4(3) . . . . ?
Cd1 N4 C17 C18 172.87(17) . . . . ?
C20 N4 C17 C16 178.4(2) . . . . ?
Cd1 N4 C17 C16 -8.3(3) . . . . ?
O1 C16 C17 N4 -0.2(4) . . . . ?
O2 C16 C17 N4 -178.4(3) . . . . ?
O1 C16 C17 C18 178.2(3) . . . . ?
O2 C16 C17 C18 0.0(5) . . . . ?
C20 N5 C18 C17 -0.6(3) . . . . ?
Cd3 N5 C18 C17 179.24(18) 2_545 . . . ?
C20 N5 C18 C19 174.7(3) . . . . ?
Cd3 N5 C18 C19 -5.5(3) 2_545 . . . ?
N4 C17 C18 N5 0.7(3) . . . . ?
C16 C17 C18 N5 -177.9(3) . . . . ?
N4 C17 C18 C19 -173.8(3) . . . . ?
C16 C17 C18 C19 7.6(5) . . . . ?
Cd3 O4 C19 O3 -173.7(2) 2_545 . . . ?
Cd3 O4 C19 C18 6.8(3) 2_545 . . . ?
N5 C18 C19 O4 -1.3(4) . . . . ?
C17 C18 C19 O4 172.6(3) . . . . ?
N5 C18 C19 O3 179.1(3) . . . . ?
C17 C18 C19 O3 -6.9(5) . . . . ?
C18 N5 C20 N4 0.4(3) . . . . ?
Cd3 N5 C20 N4 -179.4(2) 2_545 . . . ?
C18 N5 C20 C21 179.7(3) . . . . ?
Cd3 N5 C20 C21 -0.1(5) 2_545 . . . ?
C17 N4 C20 N5 0.0(3) . . . . ?
Cd1 N4 C20 N5 -170.3(2) . . . . ?
C17 N4 C20 C21 -179.3(3) . . . . ?
Cd1 N4 C20 C21 10.4(5) . . . . ?
N5 C20 C21 C22 -98.0(4) . . . . ?
N4 C20 C21 C22 81.3(4) . . . . ?
Cd1 O5 C23 O6 179.1(2) . . . . ?
Cd1 O5 C23 C24 0.0(4) . . . . ?
C27 N6 C24 C25 -0.7(3) . . . . ?
Cd1 N6 C24 C25 177.16(18) . . . . ?
C27 N6 C24 C23 177.7(3) . . . . ?
Cd1 N6 C24 C23 -4.5(3) . . . . ?
O5 C23 C24 N6 3.3(4) . . . . ?
O6 C23 C24 N6 -175.8(3) . . . . ?
O5 C23 C24 C25 -178.8(3) . . . . ?
O6 C23 C24 C25 2.1(5) . . . . ?
C27 N7 C25 C24 -0.5(3) . . . . ?
Cd2 N7 C25 C24 168.14(18) . . . . ?
C27 N7 C25 C26 177.9(3) . . . . ?
Cd2 N7 C25 C26 -13.5(3) . . . . ?
N6 C24 C25 N7 0.7(3) . . . . ?
C23 C24 C25 N7 -177.3(3) . . . . ?
N6 C24 C25 C26 -177.4(3) . . . . ?
C23 C24 C25 C26 4.6(5) . . . . ?
Cd2 O7 C26 O8 -162.1(2) . . . . ?
Cd2 O7 C26 C25 17.0(3) . . . . ?
Cd3 O8 C26 O7 -8.9(5) . . . . ?
Cd3 O8 C26 C25 171.9(2) . . . . ?
N7 C25 C26 O7 -2.7(4) . . . . ?
C24 C25 C26 O7 175.2(3) . . . . ?
N7 C25 C26 O8 176.6(3) . . . . ?
C24 C25 C26 O8 -5.6(5) . . . . ?
C25 N7 C27 N6 0.0(4) . . . . ?
Cd2 N7 C27 N6 -161.9(2) . . . . ?
C25 N7 C27 C28 179.6(3) . . . . ?
Cd2 N7 C27 C28 17.7(6) . . . . ?
C24 N6 C27 N7 0.4(3) . . . . ?
Cd1 N6 C27 N7 -176.2(2) . . . . ?
C24 N6 C27 C28 -179.2(3) . . . . ?
Cd1 N6 C27 C28 4.2(6) . . . . ?
N7 C27 C28 C29' -178.5(5) . . . . ?
N6 C27 C28 C29' 1.1(8) . . . . ?
N7 C27 C28 C29 -122.3(6) . . . . ?
N6 C27 C28 C29 57.2(7) . . . . ?
