#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210604.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_7210604
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Gu, Ling-Ling'
'Zhang, Hong'
'Chen, Xin'
_publ_section_title
;
 A series of entangled ZnII/CdII coordination polymers constructed from
 1,3,5-benzenetricarboxylate acid and flexible triazole ligands
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8116
_journal_paper_doi               10.1039/c3ce41157e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C60 H46 Cd N12 O24'
_chemical_formula_weight         1431.50
_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                103.842(4)
_cell_angle_beta                 105.081(3)
_cell_angle_gamma                99.784(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3410(4)
_cell_length_b                   12.5779(6)
_cell_length_c                   14.0193(5)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1599
_cell_measurement_theta_min      2.9845
_cell_volume                     1496.11(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0295
_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)+(0.0307P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                5067
_reflns_number_total             5531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41157e.txt
_cod_data_source_block           5
_cod_original_cell_volume        1496.11(11)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210604
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
Cd1 Cd 0.5000 1.0000 0.5000 0.02643(8) Uani 1 2 d S . .
C1 C 0.4010(2) 0.94535(17) 0.25165(15) 0.0268(4) Uani 1 1 d . . .
C2 C 0.4204(2) 0.88773(16) 0.14871(14) 0.0244(4) Uani 1 1 d . . .
C3 C 0.3553(2) 0.91744(17) 0.06081(14) 0.0257(4) Uani 1 1 d . . .
H3 H 0.3001 0.9724 0.0654 0.031 Uiso 1 1 calc R . .
C4 C 0.3720(2) 0.86576(17) -0.03420(14) 0.0271(4) Uani 1 1 d . . .
C5 C 0.4539(2) 0.78440(17) -0.04099(15) 0.0287(4) Uani 1 1 d . . .
H5 H 0.4662 0.7503 -0.1040 0.034 Uiso 1 1 calc R . .
C6 C 0.5181(2) 0.75319(17) 0.04581(15) 0.0280(4) Uani 1 1 d . . .
C7 C 0.5024(2) 0.80559(17) 0.14082(15) 0.0270(4) Uani 1 1 d . . .
H7 H 0.5471 0.7854 0.1991 0.032 Uiso 1 1 calc R . .
C8 C 0.3010(2) 0.89709(17) -0.12833(15) 0.0299(5) Uani 1 1 d . . .
C9 C 0.6003(2) 0.66235(18) 0.03510(16) 0.0326(5) Uani 1 1 d . . .
C10 C 0.1282(3) 0.1930(2) 1.15353(17) 0.0413(6) Uani 1 1 d . . .
C11 C -0.1831(2) 0.43034(17) 0.99980(16) 0.0307(5) Uani 1 1 d . . .
C12 C 0.0188(2) 0.15612(19) 0.77946(15) 0.0320(5) Uani 1 1 d . . .
C13 C -0.0039(2) 0.20901(17) 0.88011(15) 0.0283(4) Uani 1 1 d . A .
C14 C 0.0619(2) 0.17577(18) 0.96542(15) 0.0325(5) Uani 1 1 d . . .
H14 H 0.1131 0.1186 0.9578 0.039 Uiso 1 1 calc R A .
C15 C 0.0520(2) 0.22687(18) 1.06169(15) 0.0317(5) Uani 1 1 d . A .
C16 C -0.0274(2) 0.31015(18) 1.07224(15) 0.0308(5) Uani 1 1 d . . .
H16 H -0.0346 0.3445 1.1368 0.037 Uiso 1 1 calc R A .
C17 C -0.0961(2) 0.34274(17) 0.98740(15) 0.0281(4) Uani 1 1 d . A .
C18 C -0.0830(2) 0.29272(17) 0.89115(15) 0.0287(4) Uani 1 1 d . . .
H18 H -0.1273 0.3154 0.8343 0.034 Uiso 1 1 calc R A .
C19 C 0.8017(2) 0.89130(18) 0.56665(15) 0.0296(5) Uani 1 1 d . . .
H19 H 0.7836 0.8852 0.6275 0.036 Uiso 1 1 calc R . .
C20 C 0.7983(2) 0.93323(18) 0.43011(15) 0.0310(5) Uani 1 1 d . . .
H20 H 0.7737 0.9645 0.3760 0.037 Uiso 1 1 calc R . .
C21 C 0.9830(2) 0.76379(18) 0.55763(16) 0.0333(5) Uani 1 1 d . . .
H21A H 0.9738 0.7568 0.6233 0.040 Uiso 1 1 calc R . .
H21B H 1.0903 0.7929 0.5670 0.040 Uiso 1 1 calc R . .
C22 C 0.9248(2) 0.64918(18) 0.47782(15) 0.0294(5) Uani 1 1 d . . .
C23 C 1.0147(3) 0.6092(2) 0.42015(16) 0.0373(5) Uani 1 1 d . . .
H23 H 1.1114 0.6532 0.4309 0.045 Uiso 1 1 calc R . .
C24 C 0.9623(3) 0.5049(2) 0.34719(19) 0.0496(6) Uani 1 1 d . . .
H24 H 1.0240 0.4785 0.3093 0.060 Uiso 1 1 calc R . .
C25 C 0.8194(3) 0.4394(2) 0.32996(18) 0.0449(6) Uani 1 1 d . . .
H25 H 0.7845 0.3689 0.2803 0.054 Uiso 1 1 calc R . .
C26 C 0.7811(2) 0.58194(18) 0.46036(16) 0.0337(5) Uani 1 1 d . . .
H26 H 0.7203 0.6076 0.4993 0.040 Uiso 1 1 calc R . .
C27 C 0.7267(2) 0.47807(18) 0.38659(16) 0.0347(5) Uani 1 1 d . . .
C28 C 0.4294(3) 0.5948(2) 0.63092(19) 0.0429(6) Uani 1 1 d . . .
H28A H 0.4717 0.6402 0.7029 0.052 Uiso 1 1 calc R . .
H28B H 0.4969 0.5467 0.6167 0.052 Uiso 1 1 calc R . .
C29 C 0.4134(3) 0.72149(19) 0.43325(17) 0.0380(5) Uani 1 1 d . . .
H29 H 0.4088 0.7213 0.3661 0.046 Uiso 1 1 calc R . .
C30 C 0.4244(2) 0.77812(18) 0.58836(17) 0.0349(5) Uani 1 1 d . . .
H30 H 0.4291 0.8222 0.6532 0.042 Uiso 1 1 calc R . .
N1 N 0.73638(19) 0.94972(15) 0.50829(13) 0.0307(4) Uani 1 1 d . . .
N2 N 0.89572(19) 0.86954(15) 0.43720(12) 0.0296(4) Uani 1 1 d . . .
N3 N 0.89662(18) 0.84282(14) 0.52589(12) 0.0270(4) Uani 1 1 d . . .
N4 N 0.4176(2) 0.81509(14) 0.50655(13) 0.0337(4) Uani 1 1 d . . .
N5 N 0.4161(2) 0.63073(16) 0.46414(15) 0.0416(5) Uani 1 1 d . . .
N6 N 0.4237(2) 0.67005(15) 0.56479(14) 0.0351(4) Uani 1 1 d . . .
O1 O 0.46606(17) 0.91590(13) 0.32749(10) 0.0377(4) Uani 1 1 d . . .
O2 O 0.32437(17) 1.01731(13) 0.25553(10) 0.0371(4) Uani 1 1 d . . .
O3 O 0.2223(2) 0.97269(15) -0.10947(11) 0.0488(4) Uani 1 1 d . . .
H3A H 0.1891 0.9906 -0.1619 0.073 Uiso 1 1 calc R . .
O4 O 0.31383(19) 0.85836(14) -0.21236(11) 0.0461(4) Uani 1 1 d . . .
O5 O 0.6057(2) 0.61372(15) -0.05246(12) 0.0523(4) Uani 1 1 d . . .
O6 O 0.6636(2) 0.63910(15) 0.11745(12) 0.0501(4) Uani 1 1 d . . .
H6 H 0.7030 0.5865 0.1029 0.075 Uiso 1 1 calc R . .
O7 O 0.08105(19) 0.07919(14) 0.76561(11) 0.0423(4) Uani 1 1 d . . .
O8 O -0.03247(19) 0.20243(15) 0.70757(11) 0.0451(4) Uani 1 1 d . . .
H8 H -0.0035 0.1788 0.6579 0.068 Uiso 1 1 calc R . .
O9 O -0.2465(2) 0.45512(14) 0.91832(12) 0.0464(4) Uani 1 1 d . . .
H9 H -0.2868 0.5070 0.9337 0.070 Uiso 1 1 calc R . .
O10 O -0.1917(2) 0.47542(14) 1.08720(12) 0.0474(4) Uani 1 1 d . . .
O11 O 0.1317(2) 0.23628(17) 1.23998(12) 0.0664(6) Uani 1 1 d . A .
O12 O 0.166(4) 0.095(2) 1.1239(8) 0.053(4) Uani 0.59(7) 1 d P A 1
H12 H 0.2164 0.0819 1.1749 0.080 Uiso 0.59(7) 1 calc PR A 1
O12' O 0.231(5) 0.137(3) 1.1364(13) 0.048(5) Uani 0.41(7) 1 d P A 2
H12' H 0.2549 0.1066 1.1820 0.072 Uiso 0.41(7) 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'
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
O1 Cd1 O1 180.000(1) 2_676 .
O1 Cd1 N4 85.58(6) 2_676 2_676
O1 Cd1 N4 94.42(6) . 2_676
O1 Cd1 N4 94.42(6) 2_676 .
O1 Cd1 N4 85.58(6) . .
N4 Cd1 N4 180.0 2_676 .
O1 Cd1 N1 78.31(5) 2_676 2_676
O1 Cd1 N1 101.69(5) . 2_676
N4 Cd1 N1 83.64(6) 2_676 2_676
N4 Cd1 N1 96.36(6) . 2_676
O1 Cd1 N1 101.69(5) 2_676 .
O1 Cd1 N1 78.31(5) . .
N4 Cd1 N1 96.36(6) 2_676 .
N4 Cd1 N1 83.64(6) . .
N1 Cd1 N1 180.000(1) 2_676 .
O2 C1 O1 124.67(18) . .
O2 C1 C2 119.34(17) . .
O1 C1 C2 115.99(18) . .
C7 C2 C3 119.06(17) . .
C7 C2 C1 121.05(17) . .
C3 C2 C1 119.88(17) . .
C2 C3 C4 120.76(19) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.62(18) . .
C5 C4 C8 119.78(16) . .
C3 C4 C8 120.60(18) . .
C4 C5 C6 120.21(17) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 120.07(18) . .
C5 C6 C9 118.90(17) . .
C7 C6 C9 121.02(18) . .
C2 C7 C6 120.27(18) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O4 C8 O3 123.5(2) . .
O4 C8 C4 124.36(19) . .
O3 C8 C4 112.12(16) . .
O5 C9 O6 123.7(2) . .
O5 C9 C6 119.07(19) . .
O6 C9 C6 117.18(17) . .
O11 C10 O12' 120.2(8) . .
O11 C10 O12 123.6(4) . .
O11 C10 C15 124.5(2) . .
O12' C10 C15 112.2(5) . .
O12 C10 C15 110.8(4) . .
O10 C11 O9 123.6(2) . .
O10 C11 C17 119.53(19) . .
O9 C11 C17 116.82(17) . .
O7 C12 O8 122.87(18) . .
O7 C12 C13 123.79(18) . .
O8 C12 C13 113.33(18) . .
C18 C13 C14 119.64(17) . .
C18 C13 C12 121.95(18) . .
C14 C13 C12 118.36(18) . .
C15 C14 C13 120.64(19) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 119.47(19) . .
C14 C15 C10 120.02(19) . .
C16 C15 C10 120.51(17) . .
C15 C16 C17 120.53(18) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 119.76(19) . .
C16 C17 C11 119.74(17) . .
C18 C17 C11 120.50(18) . .
C13 C18 C17 119.93(18) . .
C13 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
N1 C19 N3 110.45(17) . .
N1 C19 H19 124.8 . .
N3 C19 H19 124.8 . .
N2 C20 N1 114.37(18) . .
N2 C20 H20 122.8 . .
N1 C20 H20 122.8 . .
N3 C21 C22 110.97(16) . .
N3 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N3 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C26 118.7(2) . .
C23 C22 C21 120.24(18) . .
C26 C22 C21 121.11(18) . .
C24 C23 C22 120.5(2) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 120.3(2) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C27 120.2(2) . .
C24 C25 H25 119.9 . .
C27 C25 H25 119.9 . .
C27 C26 C22 121.29(19) . .
C27 C26 H26 119.4 . .
C22 C26 H26 119.4 . .
C26 C27 C25 119.01(19) . .
C26 C27 C28 120.8(2) . 2_666
C25 C27 C28 120.2(2) . 2_666
N6 C28 C27 112.16(18) . 2_666
N6 C28 H28A 109.2 . .
C27 C28 H28A 109.2 2_666 .
N6 C28 H28B 109.2 . .
C27 C28 H28B 109.2 2_666 .
H28A C28 H28B 107.9 . .
N5 C29 N4 114.85(19) . .
N5 C29 H29 122.6 . .
N4 C29 H29 122.6 . .
N6 C30 N4 110.42(19) . .
N6 C30 H30 124.8 . .
N4 C30 H30 124.8 . .
C19 N1 C20 102.80(17) . .
C19 N1 Cd1 127.06(13) . .
C20 N1 Cd1 125.46(14) . .
C20 N2 N3 103.12(15) . .
C19 N3 N2 109.26(17) . .
C19 N3 C21 129.96(17) . .
N2 N3 C21 120.55(15) . .
C30 N4 C29 102.43(18) . .
C30 N4 Cd1 129.28(14) . .
C29 N4 Cd1 123.44(13) . .
C29 N5 N6 102.17(18) . .
C30 N6 N5 110.12(17) . .
C30 N6 C28 129.07(19) . .
N5 N6 C28 120.81(18) . .
C1 O1 Cd1 127.49(13) . .
C8 O3 H3A 109.5 . .
C9 O6 H6 109.5 . .
C12 O8 H8 109.5 . .
C11 O9 H9 109.5 . .
C10 O12 H12 109.5 . .
C10 O12' H12' 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.3090(13) 2_676
Cd1 O1 2.3090(13) .
Cd1 N4 2.3540(17) 2_676
Cd1 N4 2.3540(17) .
Cd1 N1 2.3801(16) 2_676
Cd1 N1 2.3801(16) .
C1 O2 1.246(2) .
C1 O1 1.251(2) .
C1 C2 1.523(3) .
C2 C7 1.387(3) .
C2 C3 1.391(3) .
C3 C4 1.396(3) .
C3 H3 0.9300 .
C4 C5 1.378(3) .
C4 C8 1.490(3) .
C5 C6 1.387(3) .
C5 H5 0.9300 .
C6 C7 1.394(3) .
C6 C9 1.481(3) .
C7 H7 0.9300 .
C8 O4 1.208(2) .
C8 O3 1.316(2) .
C9 O5 1.251(2) .
C9 O6 1.278(3) .
C10 O11 1.193(3) .
C10 O12' 1.323(13) .
C10 O12 1.335(11) .
C10 C15 1.494(3) .
C11 O10 1.250(2) .
C11 O9 1.278(3) .
C11 C17 1.480(3) .
C12 O7 1.213(2) .
C12 O8 1.307(2) .
C12 C13 1.495(3) .
C13 C18 1.387(3) .
C13 C14 1.388(3) .
C14 C15 1.383(3) .
C14 H14 0.9300 .
C15 C16 1.384(3) .
C16 C17 1.386(3) .
C16 H16 0.9300 .
C17 C18 1.392(3) .
C18 H18 0.9300 .
C19 N1 1.327(3) .
C19 N3 1.329(2) .
C19 H19 0.9300 .
C20 N2 1.311(3) .
C20 N1 1.357(2) .
C20 H20 0.9300 .
C21 N3 1.461(3) .
C21 C22 1.507(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.384(3) .
C22 C26 1.386(3) .
C23 C24 1.373(3) .
C23 H23 0.9300 .
C24 C25 1.372(3) .
C24 H24 0.9300 .
C25 C27 1.390(3) .
C25 H25 0.9300 .
C26 C27 1.374(3) .
C26 H26 0.9300 .
C27 C28 1.510(3) 2_666
C28 N6 1.472(3) .
C28 C27 1.510(3) 2_666
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N5 1.316(3) .
C29 N4 1.352(3) .
C29 H29 0.9300 .
C30 N6 1.318(3) .
C30 N4 1.328(3) .
C30 H30 0.9300 .
N2 N3 1.362(2) .
N5 N6 1.358(2) .
O3 H3A 0.8200 .
O6 H6 0.8200 .
O8 H8 0.8200 .
O9 H9 0.8200 .
O12 H12 0.8200 .
O12' H12' 0.8200 .
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 C1 C2 C7 -178.71(18) . .
O1 C1 C2 C7 1.6(3) . .
O2 C1 C2 C3 1.3(3) . .
O1 C1 C2 C3 -178.35(18) . .
C7 C2 C3 C4 -0.1(3) . .
C1 C2 C3 C4 179.91(17) . .
C2 C3 C4 C5 0.0(3) . .
C2 C3 C4 C8 179.47(17) . .
C3 C4 C5 C6 0.7(3) . .
C8 C4 C5 C6 -178.83(18) . .
C4 C5 C6 C7 -1.2(3) . .
C4 C5 C6 C9 177.64(18) . .
C3 C2 C7 C6 -0.5(3) . .
C1 C2 C7 C6 179.56(17) . .
C5 C6 C7 C2 1.1(3) . .
C9 C6 C7 C2 -177.73(18) . .
C5 C4 C8 O4 -2.6(3) . .
C3 C4 C8 O4 177.9(2) . .
C5 C4 C8 O3 177.64(18) . .
C3 C4 C8 O3 -1.9(3) . .
C5 C6 C9 O5 -2.2(3) . .
C7 C6 C9 O5 176.61(19) . .
C5 C6 C9 O6 177.11(19) . .
C7 C6 C9 O6 -4.0(3) . .
O7 C12 C13 C18 -176.4(2) . .
O8 C12 C13 C18 4.8(3) . .
O7 C12 C13 C14 6.2(3) . .
O8 C12 C13 C14 -172.57(19) . .
C18 C13 C14 C15 -1.3(3) . .
C12 C13 C14 C15 176.16(19) . .
C13 C14 C15 C16 1.4(3) . .
C13 C14 C15 C10 -177.8(2) . .
O11 C10 C15 C14 176.3(2) . .
O12' C10 C15 C14 16(2) . .
O12 C10 C15 C14 -15.5(18) . .
O11 C10 C15 C16 -3.0(4) . .
O12' C10 C15 C16 -163(2) . .
O12 C10 C15 C16 165.2(18) . .
C14 C15 C16 C17 -0.2(3) . .
C10 C15 C16 C17 179.0(2) . .
C15 C16 C17 C18 -1.1(3) . .
C15 C16 C17 C11 178.75(18) . .
O10 C11 C17 C16 1.1(3) . .
O9 C11 C17 C16 -178.58(19) . .
O10 C11 C17 C18 -179.00(19) . .
O9 C11 C17 C18 1.3(3) . .
C14 C13 C18 C17 0.0(3) . .
C12 C13 C18 C17 -177.41(18) . .
C16 C17 C18 C13 1.2(3) . .
C11 C17 C18 C13 -178.62(18) . .
N3 C21 C22 C23 111.5(2) . .
N3 C21 C22 C26 -68.3(2) . .
C26 C22 C23 C24 0.0(3) . .
C21 C22 C23 C24 -179.9(2) . .
C22 C23 C24 C25 0.6(4) . .
C23 C24 C25 C27 -0.2(4) . .
C23 C22 C26 C27 -0.8(3) . .
C21 C22 C26 C27 179.04(19) . .
C22 C26 C27 C25 1.2(3) . .
C22 C26 C27 C28 179.38(19) . 2_666
C24 C25 C27 C26 -0.6(3) . .
C24 C25 C27 C28 -178.9(2) . 2_666
N3 C19 N1 C20 -0.1(2) . .
N3 C19 N1 Cd1 156.42(13) . .
N2 C20 N1 C19 0.0(2) . .
N2 C20 N1 Cd1 -157.04(14) . .
O1 Cd1 N1 C19 52.27(18) 2_676 .
O1 Cd1 N1 C19 -127.73(18) . .
N4 Cd1 N1 C19 139.05(17) 2_676 .
N4 Cd1 N1 C19 -40.95(17) . .
O1 Cd1 N1 C20 -156.26(16) 2_676 .
O1 Cd1 N1 C20 23.74(16) . .
N4 Cd1 N1 C20 -69.48(16) 2_676 .
N4 Cd1 N1 C20 110.52(16) . .
N1 C20 N2 N3 0.1(2) . .
N1 C19 N3 N2 0.1(2) . .
N1 C19 N3 C21 -174.30(19) . .
C20 N2 N3 C19 -0.2(2) . .
C20 N2 N3 C21 174.90(18) . .
C22 C21 N3 C19 112.8(2) . .
C22 C21 N3 N2 -61.1(2) . .
N6 C30 N4 C29 -0.2(2) . .
N6 C30 N4 Cd1 -155.65(14) . .
N5 C29 N4 C30 0.4(3) . .
N5 C29 N4 Cd1 157.71(15) . .
O1 Cd1 N4 C30 -12.56(18) 2_676 .
O1 Cd1 N4 C30 167.44(18) . .
N1 Cd1 N4 C30 -91.27(18) 2_676 .
N1 Cd1 N4 C30 88.73(18) . .
O1 Cd1 N4 C29 -163.42(17) 2_676 .
O1 Cd1 N4 C29 16.58(17) . .
N1 Cd1 N4 C29 117.87(17) 2_676 .
N1 Cd1 N4 C29 -62.13(17) . .
N4 C29 N5 N6 -0.4(2) . .
N4 C30 N6 N5 0.0(2) . .
N4 C30 N6 C28 -179.89(19) . .
C29 N5 N6 C30 0.2(2) . .
C29 N5 N6 C28 -179.85(19) . .
C27 C28 N6 C30 100.0(3) 2_666 .
C27 C28 N6 N5 -79.9(2) 2_666 .
O2 C1 O1 Cd1 -10.3(3) . .
C2 C1 O1 Cd1 169.29(12) . .
N4 Cd1 O1 C1 -45.96(17) 2_676 .
N4 Cd1 O1 C1 134.04(17) . .
N1 Cd1 O1 C1 38.44(17) 2_676 .
N1 Cd1 O1 C1 -141.56(17) . .
