#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506671.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_4506671
loop_
_publ_author_name
'Sun, Xiao-Li'
'Wang, Zhi-Jie'
'Zang, Shuang-Quan'
'Song, Wen-Chao'
'Du, Chen-Xia'
_publ_section_title
;
 A Series of Cd(II) and Zn(II) Coordination Polymers with Helical
 Subunits Assembled from a Versatile 3-(4-hydroxypyridinium-1-yl)
 Phthalic Acid and N-Donor Ancillary Coligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4431
_journal_paper_doi               10.1021/cg300612k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C27 H23 Cd N5 O6, 2(H2 O)'
_chemical_formula_sum            'C27 H27 Cd N5 O8'
_chemical_formula_weight         661.94
_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                 120.386(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1589(9)
_cell_length_b                   8.7394(6)
_cell_length_c                   23.8358(17)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9689
_cell_measurement_theta_min      2.9373
_cell_volume                     2724.0(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.448
_refine_diff_density_min         -3.285
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0524
_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)+(0.0464P)²+10.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4016
_reflns_number_total             4791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300612k_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506671
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 -0.02887(3) 0.43958(4) 0.824006(16) 0.02737(14) Uani 1 1 d .
O1 O 0.0941(2) 0.5873(4) 0.81003(16) 0.02737(14) Uani 1 1 d .
O2 O 0.1509(2) 0.4803(4) 0.90377(15) 0.02737(14) Uani 1 1 d .
O3 O 0.1162(3) 0.9248(4) 0.79834(18) 0.0374(6) Uani 1 1 d .
O4 O 0.1932(3) 0.8167(4) 0.75113(17) 0.0374(6) Uani 1 1 d .
O5 O 0.4553(3) 1.4314(4) 0.8352(2) 0.0457(10) Uani 1 1 d .
O1W O 0.0229(4) 0.1951(6) 0.8137(2) 0.0760(16) Uani 1 1 d .
H1WA H -0.0276 0.1447 0.7858 0.114 Uiso 1 1 d R
H1WB H 0.0671 0.2044 0.8015 0.114 Uiso 1 1 d R
O3W O 0.6265(4) 0.4357(6) 0.8192(3) 0.0725(15) Uani 1 1 d G
H3WA H 0.6276 0.3475 0.8048 0.109 Uiso 1 1 d R
H3WB H 0.5735 0.4339 0.8233 0.109 Uiso 1 1 d R
N1 N 0.3774(3) 1.0102(5) 0.8706(2) 0.0292(9) Uani 1 1 d .
N2 N -0.1181(3) 0.6612(5) 0.8124(2) 0.0353(10) Uani 1 1 d .
N3 N -0.2368(3) 0.8027(5) 0.8133(2) 0.0359(10) Uani 1 1 d .
N4 N -0.1016(5) 1.2801(6) 0.9731(3) 0.0505(13) Uani 1 1 d .
N5 N -0.0432(3) 1.3582(6) 0.9105(2) 0.0387(11) Uani 1 1 d .
C1 C 0.1624(4) 0.5690(6) 0.8670(2) 0.0292(11) Uani 1 1 d .
C2 C 0.1862(4) 0.8476(7) 0.8003(3) 0.0374(6) Uani 1 1 d .
C3 C 0.2717(3) 0.7891(5) 0.8653(2) 0.0247(10) Uani 1 1 d .
C4 C 0.2609(3) 0.6572(5) 0.8948(2) 0.0229(10) Uani 1 1 d .
C5 C 0.3441(4) 0.6064(6) 0.9533(2) 0.0305(11) Uani 1 1 d .
H5 H 0.3372 0.5193 0.9731 0.037 Uiso 1 1 calc R
C6 C 0.4360(4) 0.6829(6) 0.9820(2) 0.0361(13) Uani 1 1 d .
H6 H 0.4911 0.6458 1.0203 0.043 Uiso 1 1 calc R
C7 C 0.4466(4) 0.8148(6) 0.9541(2) 0.0352(12) Uani 1 1 d .
H7 H 0.5083 0.8676 0.9736 0.042 Uiso 1 1 calc R
C8 C 0.3638(4) 0.8677(5) 0.8964(2) 0.0257(10) Uani 1 1 d .
C9 C 0.3412(4) 1.2762(6) 0.8499(2) 0.0317(11) Uani 1 1 d .
H9 H 0.2984 1.3581 0.8445 0.038 Uiso 1 1 calc R
C10 C 0.3190(4) 1.1357(6) 0.8639(2) 0.0308(11) Uani 1 1 d .
H10 H 0.2625 1.1245 0.8691 0.037 Uiso 1 1 calc R
C11 C 0.4580(4) 1.0272(6) 0.8606(3) 0.0381(13) Uani 1 1 d .
H11 H 0.4963 0.9417 0.8630 0.046 Uiso 1 1 calc R
C12 C 0.4837(4) 1.1644(7) 0.8474(3) 0.0424(14) Uani 1 1 d .
H12 H 0.5389 1.1708 0.8407 0.051 Uiso 1 1 calc R
C13 C 0.4285(4) 1.3008(6) 0.8435(2) 0.0343(12) Uani 1 1 d .
C14 C -0.2031(4) 0.6610(6) 0.8143(3) 0.0366(12) Uani 1 1 d .
H14 H -0.2360 0.5729 0.8161 0.044 Uiso 1 1 calc R
C15 C -0.0960(4) 0.8128(6) 0.8101(3) 0.0381(13) Uani 1 1 d .
H15 H -0.0397 0.8493 0.8085 0.046 Uiso 1 1 calc R
C16 C -0.1691(5) 0.9000(7) 0.8104(3) 0.0423(14) Uani 1 1 d .
H16 H -0.1726 1.0063 0.8089 0.051 Uiso 1 1 calc R
C17 C -0.3269(4) 0.8402(8) 0.8195(3) 0.0444(14) Uani 1 1 d .
H17A H -0.3710 0.7513 0.8078 0.053 Uiso 1 1 calc R
H17B H -0.3653 0.9221 0.7895 0.053 Uiso 1 1 calc R
C18 C -0.2332(5) 0.9864(8) 1.0127(3) 0.0527(17) Uani 1 1 d .
H18 H -0.2119 1.0175 1.0550 0.063 Uiso 1 1 calc R
C19 C -0.2768(5) 0.8440(7) 0.9920(3) 0.0518(16) Uani 1 1 d .
H19 H -0.2857 0.7807 1.0202 0.062 Uiso 1 1 calc R
C20 C -0.3073(4) 0.7948(7) 0.9298(3) 0.0432(14) Uani 1 1 d .
H20 H -0.3357 0.6979 0.9163 0.052 Uiso 1 1 calc R
C21 C -0.2959(4) 0.8887(7) 0.8875(3) 0.0370(13) Uani 1 1 d .
C22 C -0.2540(5) 1.0328(7) 0.9089(3) 0.0473(15) Uani 1 1 d .
H22 H -0.2481 1.0980 0.8801 0.057 Uiso 1 1 calc R
O2W O 0.3767(4) 0.7065(6) 0.7661(3) 0.0693(14) Uani 1 1 d G
H2WA H 0.3181 0.7308 0.7600 0.104 Uiso 1 1 d G
H2WB H 0.4085 0.6334 0.7918 0.104 Uiso 1 1 d G
C23 C -0.2206(5) 1.0834(7) 0.9717(3) 0.0493(16) Uani 1 1 d .
C24 C -0.1750(7) 1.2413(8) 0.9940(4) 0.078(3) Uani 1 1 d .
H24A H -0.2296 1.3164 0.9766 0.093 Uiso 1 1 calc R
H24B H -0.1408 1.2462 1.0410 0.093 Uiso 1 1 calc R
C25 C 0.0341(5) 1.2991(10) 0.9662(3) 0.069(2) Uani 1 1 d .
H25 H 0.1019 1.2937 0.9764 0.083 Uiso 1 1 calc R
C26 C -0.0009(7) 1.2495(11) 1.0044(3) 0.083(3) Uani 1 1 d .
H26 H 0.0370 1.2029 1.0448 0.100 Uiso 1 1 calc R
C27 C -0.1236(5) 1.3456(7) 0.9170(3) 0.0510(16) Uani 1 1 d .
H27 H -0.1887 1.3786 0.8861 0.061 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'
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
N5 Cd1 N2 92.94(16) 1_545 .
N5 Cd1 O1W 90.06(19) 1_545 .
N2 Cd1 O1W 165.67(17) . .
N5 Cd1 O1 135.86(14) 1_545 .
N2 Cd1 O1 88.94(14) . .
O1W Cd1 O1 98.63(18) . .
N5 Cd1 O2 85.46(14) 1_545 .
N2 Cd1 O2 109.20(14) . .
O1W Cd1 O2 84.99(16) . .
O1 Cd1 O2 52.76(11) . .
N5 Cd1 O4 89.86(15) 1_545 2_546
N2 Cd1 O4 87.87(14) . 2_546
O1W Cd1 O4 78.12(16) . 2_546
O1 Cd1 O4 134.27(12) . 2_546
O2 Cd1 O4 162.48(12) . 2_546
N5 Cd1 O3 142.23(15) 1_545 2_546
N2 Cd1 O3 88.39(14) . 2_546
O1W Cd1 O3 80.73(14) . 2_546
O1 Cd1 O3 81.88(11) . 2_546
O2 Cd1 O3 129.46(11) . 2_546
O4 Cd1 O3 52.44(12) 2_546 2_546
C1 O1 Cd1 93.1(3) . .
C1 O2 Cd1 92.4(3) . .
C2 O3 Cd1 90.5(3) . 2_556
C2 O4 Cd1 93.0(3) . 2_556
Cd1 O1W H1WA 110.0 . .
Cd1 O1W H1WB 108.1 . .
H1WA O1W H1WB 109.7 . .
H3WA O3W H3WB 103.8 . .
C10 N1 C11 118.4(5) . .
C10 N1 C8 121.1(4) . .
C11 N1 C8 120.0(4) . .
C14 N2 C15 105.5(5) . .
C14 N2 Cd1 121.6(4) . .
C15 N2 Cd1 132.6(4) . .
C14 N3 C16 106.8(5) . .
C14 N3 C17 124.5(5) . .
C16 N3 C17 128.5(5) . .
C27 N4 C26 106.3(5) . .
C27 N4 C24 126.2(7) . .
C26 N4 C24 127.4(6) . .
C27 N5 C25 104.4(5) . .
C27 N5 Cd1 130.6(4) . 1_565
C25 N5 Cd1 124.9(4) . 1_565
O1 C1 O2 121.2(4) . .
O1 C1 C4 120.7(4) . .
O2 C1 C4 118.0(4) . .
O3 C2 O4 123.9(5) . .
O3 C2 C3 119.6(5) . .
O4 C2 C3 116.6(5) . .
C8 C3 C4 118.7(4) . .
C8 C3 C2 119.2(4) . .
C4 C3 C2 122.2(4) . .
C5 C4 C3 119.1(4) . .
C5 C4 C1 118.1(4) . .
C3 C4 C1 122.8(4) . .
C6 C5 C4 121.2(5) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 120.1(5) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C8 119.2(5) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C3 C8 C7 121.7(5) . .
C3 C8 N1 121.3(4) . .
C7 C8 N1 117.0(4) . .
C10 C9 C13 121.4(5) . .
C10 C9 H9 119.3 . .
C13 C9 H9 119.3 . .
C9 C10 N1 121.9(5) . .
C9 C10 H10 119.0 . .
N1 C10 H10 119.0 . .
C12 C11 N1 121.8(5) . .
C12 C11 H11 119.1 . .
N1 C11 H11 119.1 . .
C11 C12 C13 121.9(5) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
O5 C13 C9 123.0(5) . .
O5 C13 C12 122.8(5) . .
C9 C13 C12 114.3(5) . .
N2 C14 N3 111.8(5) . .
N2 C14 H14 124.1 . .
N3 C14 H14 124.1 . .
C16 C15 N2 109.1(5) . .
C16 C15 H15 125.5 . .
N2 C15 H15 125.5 . .
C15 C16 N3 106.9(5) . .
C15 C16 H16 126.6 . .
N3 C16 H16 126.6 . .
N3 C17 C21 111.6(5) . .
N3 C17 H17A 109.3 . .
C21 C17 H17A 109.3 . .
N3 C17 H17B 109.3 . .
C21 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C19 C18 C23 121.0(6) . .
C19 C18 H18 119.5 . .
C23 C18 H18 119.5 . .
C18 C19 C20 120.3(6) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.2(6) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 118.5(5) . .
C20 C21 C17 122.3(6) . .
C22 C21 C17 119.2(5) . .
C21 C22 C23 122.3(5) . .
C21 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
H2WA O2W H2WB 118.4 . .
C18 C23 C22 117.6(6) . .
C18 C23 C24 120.9(6) . .
C22 C23 C24 121.4(6) . .
N4 C24 C23 112.4(5) . .
N4 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
N4 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
C26 C25 N5 110.3(6) . .
C26 C25 H25 124.9 . .
N5 C25 H25 124.9 . .
C25 C26 N4 106.7(6) . .
C25 C26 H26 126.6 . .
N4 C26 H26 126.6 . .
N5 C27 N4 112.3(6) . .
N5 C27 H27 123.8 . .
N4 C27 H27 123.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.293(4) 1_545
Cd1 N2 2.298(4) .
Cd1 O1W 2.332(4) .
Cd1 O1 2.426(3) .
Cd1 O2 2.434(3) .
Cd1 O4 2.461(3) 2_546
Cd1 O3 2.523(4) 2_546
O1 C1 1.232(6) .
O2 C1 1.246(6) .
O3 C2 1.239(6) .
O3 Cd1 2.523(4) 2_556
O4 C2 1.257(7) .
O4 Cd1 2.461(3) 2_556
O5 C13 1.260(7) .
O1W H1WA 0.8409 .
O1W H1WB 0.8570 .
O3W H3WA 0.8482 .
O3W H3WB 0.8556 .
N1 C10 1.367(7) .
N1 C11 1.366(7) .
N1 C8 1.449(6) .
N2 C14 1.312(7) .
N2 C15 1.374(7) .
N3 C14 1.335(7) .
N3 C16 1.361(7) .
N3 C17 1.482(7) .
N4 C27 1.332(8) .
N4 C26 1.343(10) .
N4 C24 1.470(8) .
N5 C27 1.308(7) .
N5 C25 1.352(8) .
N5 Cd1 2.293(4) 1_565
C1 C4 1.504(6) .
C2 C3 1.520(7) .
C3 C8 1.387(7) .
C3 C4 1.402(7) .
C4 C5 1.397(7) .
C5 C6 1.376(7) .
C5 H5 0.9300 .
C6 C7 1.380(8) .
C6 H6 0.9300 .
C7 C8 1.391(7) .
C7 H7 0.9300 .
C9 C10 1.358(7) .
C9 C13 1.425(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.346(8) .
C11 H11 0.9300 .
C12 C13 1.431(8) .
C12 H12 0.9300 .
C14 H14 0.9300 .
C15 C16 1.348(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C21 1.502(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.378(9) .
C18 C23 1.379(9) .
C18 H18 0.9300 .
C19 C20 1.381(9) .
C19 H19 0.9300 .
C20 C21 1.377(8) .
C20 H20 0.9300 .
C21 C22 1.386(9) .
C22 C23 1.389(9) .
C22 H22 0.9300 .
O2W H2WA 0.8516 .
O2W H2WB 0.8468 .
C23 C24 1.514(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.338(10) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 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
N5 Cd1 O1 C1 17.9(4) 1_545
N2 Cd1 O1 C1 111.0(3) .
O1W Cd1 O1 C1 -81.2(3) .
O2 Cd1 O1 C1 -4.3(3) .
O4 Cd1 O1 C1 -163.0(3) 2_546
O3 Cd1 O1 C1 -160.5(3) 2_546
N5 Cd1 O2 C1 -160.5(3) 1_545
N2 Cd1 O2 C1 -68.9(3) .
O1W Cd1 O2 C1 109.1(3) .
O1 Cd1 O2 C1 4.2(3) .
O4 Cd1 O2 C1 124.6(4) 2_546
O3 Cd1 O2 C1 35.4(3) 2_546
N5 Cd1 N2 C14 -45.2(4) 1_545
O1W Cd1 N2 C14 56.7(9) .
O1 Cd1 N2 C14 178.9(4) .
O2 Cd1 N2 C14 -131.4(4) .
O4 Cd1 N2 C14 44.6(4) 2_546
O3 Cd1 N2 C14 97.0(4) 2_546
N5 Cd1 N2 C15 126.4(5) 1_545
O1W Cd1 N2 C15 -131.7(7) .
O1 Cd1 N2 C15 -9.4(5) .
O2 Cd1 N2 C15 40.2(5) .
O4 Cd1 N2 C15 -143.8(5) 2_546
O3 Cd1 N2 C15 -91.4(5) 2_546
Cd1 O1 C1 O2 7.8(5) .
Cd1 O1 C1 C4 -170.2(4) .
Cd1 O2 C1 O1 -7.8(5) .
Cd1 O2 C1 C4 170.3(4) .
Cd1 O3 C2 O4 4.1(6) 2_556
Cd1 O3 C2 C3 -177.8(4) 2_556
Cd1 O4 C2 O3 -4.2(6) 2_556
Cd1 O4 C2 C3 177.7(4) 2_556
O3 C2 C3 C8 -99.2(6) .
O4 C2 C3 C8 79.0(6) .
O3 C2 C3 C4 81.3(7) .
O4 C2 C3 C4 -100.5(6) .
C8 C3 C4 C5 -2.1(7) .
C2 C3 C4 C5 177.4(5) .
C8 C3 C4 C1 176.3(4) .
C2 C3 C4 C1 -4.2(7) .
O1 C1 C4 C5 -164.6(5) .
O2 C1 C4 C5 17.3(7) .
O1 C1 C4 C3 16.9(7) .
O2 C1 C4 C3 -161.2(5) .
C3 C4 C5 C6 -0.3(7) .
C1 C4 C5 C6 -178.9(5) .
C4 C5 C6 C7 1.8(8) .
C5 C6 C7 C8 -0.7(8) .
C4 C3 C8 C7 3.2(7) .
C2 C3 C8 C7 -176.3(5) .
C4 C3 C8 N1 -175.9(4) .
C2 C3 C8 N1 4.6(7) .
C6 C7 C8 C3 -1.8(8) .
C6 C7 C8 N1 177.4(5) .
C10 N1 C8 C3 61.5(6) .
C11 N1 C8 C3 -127.3(5) .
C10 N1 C8 C7 -117.7(5) .
C11 N1 C8 C7 53.5(7) .
C13 C9 C10 N1 -2.0(8) .
C11 N1 C10 C9 -2.2(7) .
C8 N1 C10 C9 169.1(5) .
C10 N1 C11 C12 3.0(8) .
C8 N1 C11 C12 -168.5(5) .
N1 C11 C12 C13 0.4(9) .
C10 C9 C13 O5 -174.7(5) .
C10 C9 C13 C12 5.0(7) .
C11 C12 C13 O5 175.4(6) .
C11 C12 C13 C9 -4.3(8) .
C15 N2 C14 N3 0.0(6) .
Cd1 N2 C14 N3 173.6(3) .
C16 N3 C14 N2 0.2(6) .
C17 N3 C14 N2 -175.6(5) .
C14 N2 C15 C16 -0.2(6) .
Cd1 N2 C15 C16 -172.8(4) .
N2 C15 C16 N3 0.3(7) .
C14 N3 C16 C15 -0.3(6) .
C17 N3 C16 C15 175.3(5) .
C14 N3 C17 C21 99.5(6) .
C16 N3 C17 C21 -75.4(7) .
C23 C18 C19 C20 1.0(10) .
C18 C19 C20 C21 -1.0(10) .
C19 C20 C21 C22 -0.4(9) .
C19 C20 C21 C17 179.3(6) .
N3 C17 C21 C20 -105.2(6) .
N3 C17 C21 C22 74.5(7) .
C20 C21 C22 C23 1.9(9) .
C17 C21 C22 C23 -177.8(6) .
C19 C18 C23 C22 0.5(10) .
C19 C18 C23 C24 178.5(7) .
C21 C22 C23 C18 -2.0(10) .
C21 C22 C23 C24 -180.0(6) .
C27 N4 C24 C23 88.3(9) .
C26 N4 C24 C23 -87.7(10) .
C18 C23 C24 N4 137.7(7) .
C22 C23 C24 N4 -44.4(10) .
C27 N5 C25 C26 1.2(9) .
Cd1 N5 C25 C26 -174.2(6) 1_565
N5 C25 C26 N4 -1.1(10) .
C27 N4 C26 C25 0.5(9) .
C24 N4 C26 C25 177.1(7) .
C25 N5 C27 N4 -0.9(8) .
Cd1 N5 C27 N4 174.1(4) 1_565
C26 N4 C27 N5 0.2(8) .
C24 N4 C27 N5 -176.4(6) .
