#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107356.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_7107356
loop_
_publ_author_name
'Xiao-Li Sun'
'Wen-Chao Song'
'Shuang-Quan Zang'
'Chen-Xia Du'
'Hong-Wei Hou'
'Thomas C. W. Mak'
_publ_section_title
;
 Hierarchical assembly of a homochiral triple concentric helical system in
 a novel 3D supramolecular metal-organic framework: synthesis, crystal
 structure, and SHG properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              2113
_journal_paper_doi               10.1039/c2cc16779d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'2(C27 H21 Cd N5 O5), 4(H O0.50), 2(H0.50 O0.25)'
_chemical_formula_sum            'C54 H49 Cd2 N10 O13.5'
_chemical_formula_weight         1278.83
_chemical_name_systematic
;

?

;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.0747(7)
_cell_length_b                   21.0747(7)
_cell_length_c                   11.2029(5)
_cell_measurement_reflns_used    4911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2308
_cell_measurement_theta_min      2.9469
_cell_volume                     4309.1(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1941
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0366
_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)+(0.0467P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                3052
_reflns_number_total             3563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16779d.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P6(1)
_cod_original_formula_sum        'C54 H49 Cd2 N10 O13.50'
_cod_database_code               7107356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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 0.57100(2) 0.54737(2) 0.06081(4) 0.04381(13) Uani 1 1 d .
O1 O 0.4508(3) 0.4738(3) 0.0057(5) 0.0569(13) Uani 1 1 d .
O2 O 0.4722(2) 0.4553(2) 0.1896(4) 0.0561(12) Uani 1 1 d .
O3 O 0.3741(2) 0.4639(2) 0.3754(4) 0.0517(10) Uani 1 1 d .
O4 O 0.3833(2) 0.3656(2) 0.4095(4) 0.0546(11) Uani 1 1 d .
O5 O 0.1493(5) 0.2505(5) 0.7144(8) 0.175(4) Uani 1 1 d .
O1W O 0.4673(3) 0.3155(3) 0.2675(5) 0.0941(18) Uani 1 1 d .
H1WB H 0.4428 0.3298 0.3086 0.141 Uiso 1 1 d R
H1WA H 0.4936 0.3532 0.2254 0.141 Uiso 1 1 d R
O2W O 0.1094(12) 0.1315(10) 0.8418(15) 0.218(10) Uani 0.50 1 d P
H2WA H 0.1220 0.1705 0.8026 0.327 Uiso 0.50 1 d PR
H2WB H 0.1159 0.1001 0.7959 0.327 Uiso 0.50 1 d PR
O3W O 0.978(4) 0.045(4) 0.687(8) 0.31(3) Uani 0.25 1 d PU
H3WB H 1.0136 0.0676 0.7272 0.465 Uiso 0.25 1 d PR
H3WA H 0.9546 0.0006 0.7112 0.465 Uiso 0.25 1 d PR
N1 N 0.6380(3) 0.5080(3) 0.1540(4) 0.0478(13) Uani 1 1 d .
N2 N 0.7209(3) 0.4793(3) 0.2058(4) 0.0419(11) Uani 1 1 d .
N3 N 0.6743(3) 0.1161(3) 0.1889(4) 0.0481(13) Uani 1 1 d .
N4 N 0.6312(3) 0.0524(3) 0.0249(4) 0.0478(13) Uani 1 1 d .
N5 N 0.2157(3) 0.2938(3) 0.3663(6) 0.0622(18) Uani 1 1 d .
C1 C 0.4289(3) 0.4421(3) 0.1050(7) 0.0418(18) Uani 1 1 d .
C2 C 0.3634(3) 0.4019(3) 0.3471(5) 0.0432(15) Uani 1 1 d .
C3 C 0.3500(3) 0.3849(3) 0.1211(6) 0.0433(14) Uani 1 1 d .
C4 C 0.3204(3) 0.3669(3) 0.2366(6) 0.0442(14) Uani 1 1 d .
C5 C 0.2467(4) 0.3130(3) 0.2476(7) 0.0569(18) Uani 1 1 d .
C6 C 0.2048(4) 0.2787(4) 0.1498(8) 0.070(2) Uani 1 1 d .
H6 H 0.1556 0.2435 0.1590 0.084 Uiso 1 1 calc R
C7 C 0.2352(4) 0.2960(5) 0.0381(8) 0.079(2) Uani 1 1 d .
H7 H 0.2073 0.2710 -0.0281 0.095 Uiso 1 1 calc R
C8 C 0.3061(4) 0.3497(4) 0.0237(6) 0.0613(19) Uani 1 1 d .
H8 H 0.3254 0.3629 -0.0529 0.074 Uiso 1 1 calc R
C9 C 0.2078(5) 0.2341(6) 0.4204(10) 0.109(4) Uani 1 1 d .
H9 H 0.2181 0.2021 0.3786 0.131 Uiso 1 1 calc R
C10 C 0.1845(6) 0.2187(7) 0.5383(13) 0.125(4) Uani 1 1 d .
H10 H 0.1794 0.1763 0.5732 0.150 Uiso 1 1 calc R
C11 C 0.1684(5) 0.2648(8) 0.6068(11) 0.119(4) Uani 1 1 d .
C12 C 0.1758(6) 0.3253(6) 0.5419(10) 0.115(4) Uani 1 1 d .
H12 H 0.1635 0.3573 0.5788 0.138 Uiso 1 1 calc R
C13 C 0.1995(5) 0.3383(5) 0.4307(9) 0.089(3) Uani 1 1 d .
H13 H 0.2055 0.3806 0.3943 0.107 Uiso 1 1 calc R
C14 C 0.6381(4) 0.5012(4) 0.2769(6) 0.0547(17) Uani 1 1 d .
H14 H 0.6077 0.5077 0.3295 0.066 Uiso 1 1 calc R
C15 C 0.6889(4) 0.4838(4) 0.3084(6) 0.0546(17) Uani 1 1 d .
H15 H 0.7001 0.4763 0.3855 0.066 Uiso 1 1 calc R
C16 C 0.6895(3) 0.4948(3) 0.1179(5) 0.0446(15) Uani 1 1 d .
H16 H 0.7025 0.4963 0.0382 0.054 Uiso 1 1 calc R
C17 C 0.7762(3) 0.4567(3) 0.1979(6) 0.0507(17) Uani 1 1 d .
H17A H 0.8168 0.4875 0.2501 0.061 Uiso 1 1 calc R
H17B H 0.7948 0.4643 0.1168 0.061 Uiso 1 1 calc R
C18 C 0.7476(3) 0.3789(3) 0.2309(6) 0.0391(13) Uani 1 1 d .
C19 C 0.7942(3) 0.3588(3) 0.2883(5) 0.0414(14) Uani 1 1 d .
H19 H 0.8412 0.3947 0.3101 0.050 Uiso 1 1 calc R
C20 C 0.7707(3) 0.2856(3) 0.3128(5) 0.0431(14) Uani 1 1 d .
H20 H 0.8025 0.2731 0.3496 0.052 Uiso 1 1 calc R
C21 C 0.7007(3) 0.2312(3) 0.2831(5) 0.0397(14) Uani 1 1 d .
C22 C 0.6540(3) 0.2526(3) 0.2296(6) 0.0451(13) Uani 1 1 d .
H22 H 0.6063 0.2169 0.2108 0.054 Uiso 1 1 calc R
C23 C 0.6765(3) 0.3238(3) 0.2047(5) 0.0399(14) Uani 1 1 d .
H23 H 0.6440 0.3359 0.1696 0.048 Uiso 1 1 calc R
C24 C 0.6758(4) 0.1519(3) 0.3007(6) 0.0536(17) Uani 1 1 d .
H24A H 0.7085 0.1472 0.3562 0.064 Uiso 1 1 calc R
H24B H 0.6271 0.1277 0.3354 0.064 Uiso 1 1 calc R
C25 C 0.7321(4) 0.1208(4) 0.1286(7) 0.0620(18) Uani 1 1 d .
H25 H 0.7810 0.1467 0.1518 0.074 Uiso 1 1 calc R
C26 C 0.7057(4) 0.0811(4) 0.0296(6) 0.0601(19) Uani 1 1 d .
H26 H 0.7335 0.0740 -0.0276 0.072 Uiso 1 1 calc R
C27 C 0.6148(3) 0.0746(3) 0.1243(5) 0.0433(14) Uani 1 1 d .
H27 H 0.5676 0.0626 0.1463 0.052 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'
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
N1 Cd1 N4 100.26(18) . 2
N1 Cd1 O1 124.47(19) . .
N4 Cd1 O1 109.27(18) 2 .
N1 Cd1 O4 123.15(17) . 4_664
N4 Cd1 O4 90.95(16) 2 4_664
O1 Cd1 O4 102.65(16) . 4_664
N1 Cd1 O3 86.75(16) . 4_664
N4 Cd1 O3 141.37(16) 2 4_664
O1 Cd1 O3 96.95(16) . 4_664
O4 Cd1 O3 55.06(14) 4_664 4_664
N1 Cd1 O2 82.87(17) . .
N4 Cd1 O2 86.46(16) 2 .
O1 Cd1 O2 54.34(16) . .
O4 Cd1 O2 153.83(14) 4_664 .
O3 Cd1 O2 132.17(14) 4_664 .
N1 Cd1 C2 105.56(19) . 4_664
N4 Cd1 C2 116.54(19) 2 4_664
O1 Cd1 C2 101.66(18) . 4_664
O4 Cd1 C2 27.59(15) 4_664 4_664
O3 Cd1 C2 27.49(15) 4_664 4_664
O2 Cd1 C2 152.69(16) . 4_664
N1 Cd1 C1 104.8(2) . .
N4 Cd1 C1 98.0(2) 2 .
O1 Cd1 C1 27.24(15) . .
O4 Cd1 C1 128.71(19) 4_664 .
O3 Cd1 C1 116.99(19) 4_664 .
O2 Cd1 C1 27.11(18) . .
C2 Cd1 C1 128.1(2) 4_664 .
C1 O1 Cd1 96.3(4) . .
C1 O2 Cd1 88.1(4) . .
C2 O3 Cd1 87.8(3) . 4_665
C2 O4 Cd1 93.3(3) . 4_665
C16 N1 C14 103.9(5) . .
C16 N1 Cd1 133.0(4) . .
C14 N1 Cd1 122.7(4) . .
C16 N2 C15 106.7(5) . .
C16 N2 C17 127.9(5) . .
C15 N2 C17 125.2(5) . .
C27 N3 C25 107.1(5) . .
C27 N3 C24 125.4(6) . .
C25 N3 C24 127.4(6) . .
C27 N4 C26 104.8(5) . .
C27 N4 Cd1 123.7(4) . 6_554
C26 N4 Cd1 131.3(4) . 6_554
C9 N5 C13 117.2(8) . .
C9 N5 C5 120.6(7) . .
C13 N5 C5 122.0(6) . .
O2 C1 O1 121.2(6) . .
O2 C1 C3 118.8(7) . .
O1 C1 C3 119.9(6) . .
O2 C1 Cd1 64.8(3) . .
O1 C1 Cd1 56.5(4) . .
C3 C1 Cd1 176.4(5) . .
O3 C2 O4 123.7(5) . .
O3 C2 C4 118.4(5) . .
O4 C2 C4 117.8(5) . .
O3 C2 Cd1 64.7(3) . 4_665
O4 C2 Cd1 59.1(3) . 4_665
C4 C2 Cd1 173.5(4) . 4_665
C8 C3 C4 119.6(6) . .
C8 C3 C1 120.8(6) . .
C4 C3 C1 119.6(6) . .
C5 C4 C3 117.7(6) . .
C5 C4 C2 118.8(6) . .
C3 C4 C2 123.5(5) . .
C6 C5 C4 121.4(7) . .
C6 C5 N5 120.5(6) . .
C4 C5 N5 118.1(6) . .
C5 C6 C7 119.9(7) . .
C8 C7 C6 120.3(7) . .
C7 C8 C3 121.0(7) . .
N5 C9 C10 121.1(11) . .
C9 C10 C11 122.4(11) . .
O5 C11 C10 121.0(14) . .
O5 C11 C12 126.1(14) . .
C10 C11 C12 112.9(10) . .
C13 C12 C11 122.3(11) . .
C12 C13 N5 124.0(9) . .
C15 C14 N1 109.4(6) . .
C14 C15 N2 106.8(6) . .
N1 C16 N2 113.1(5) . .
N2 C17 C18 113.2(5) . .
C23 C18 C19 117.9(5) . .
C23 C18 C17 122.9(5) . .
C19 C18 C17 119.2(5) . .
C20 C19 C18 120.6(5) . .
C21 C20 C19 120.8(5) . .
C20 C21 C22 117.8(5) . .
C20 C21 C24 121.9(6) . .
C22 C21 C24 120.3(5) . .
C23 C22 C21 121.9(5) . .
C22 C23 C18 120.9(5) . .
N3 C24 C21 111.8(5) . .
C26 C25 N3 107.0(6) . .
C25 C26 N4 109.6(6) . .
N4 C27 N3 111.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.224(5) .
Cd1 N4 2.236(5) 2
Cd1 O1 2.296(6) .
Cd1 O4 2.323(4) 4_664
Cd1 O3 2.446(4) 4_664
Cd1 O2 2.479(4) .
Cd1 C2 2.704(6) 4_664
Cd1 C1 2.738(7) .
O1 C1 1.260(7) .
O2 C1 1.248(8) .
O3 C2 1.249(7) .
O3 Cd1 2.446(4) 4_665
O4 C2 1.254(7) .
O4 Cd1 2.323(4) 4_665
O5 C11 1.258(13) .
N1 C16 1.311(7) .
N1 C14 1.385(7) .
N2 C16 1.316(7) .
N2 C15 1.359(8) .
N2 C17 1.467(7) .
N3 C27 1.329(7) .
N3 C25 1.353(9) .
N3 C24 1.454(7) .
N4 C27 1.318(7) .
N4 C26 1.373(8) .
N4 Cd1 2.236(5) 6_554
N5 C9 1.330(11) .
N5 C13 1.356(10) .
N5 C5 1.447(9) .
C1 C3 1.497(9) .
C2 C4 1.493(8) .
C2 Cd1 2.704(6) 4_665
C3 C8 1.383(8) .
C3 C4 1.405(9) .
C4 C5 1.397(8) .
C5 C6 1.366(10) .
C6 C7 1.370(12) .
C7 C8 1.359(10) .
C9 C10 1.390(15) .
C10 C11 1.407(16) .
C11 C12 1.407(16) .
C12 C13 1.319(12) .
C14 C15 1.339(9) .
C17 C18 1.483(8) .
C18 C23 1.393(7) .
C18 C19 1.406(8) .
C19 C20 1.392(8) .
C20 C21 1.382(8) .
C21 C22 1.404(8) .
C21 C24 1.493(8) .
C22 C23 1.359(8) .
C25 C26 1.331(9) .
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
O1W H1WB O4 0.85 2.09 2.941(7) 179.6 .
O1W H1WA O2 0.85 2.44 3.023(7) 126.4 .
O2W H2WA O5 0.85 1.78 2.632(18) 177.2 .
O2W H2WB O2W 0.90 2.28 3.177(15) 178.4 6_554
O3W H3WB O2W 0.80 2.20 3.00(8) 178.5 1_655
O3W H3WA O3W 0.85 1.66 2.24(3) 123.4 2_545
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
N1 Cd1 O1 C1 48.8(4) .
N4 Cd1 O1 C1 -69.2(4) 2
O4 Cd1 O1 C1 -164.7(4) 4_664
O3 Cd1 O1 C1 139.6(4) 4_664
O2 Cd1 O1 C1 1.5(3) .
C2 Cd1 O1 C1 167.1(4) 4_664
N1 Cd1 O2 C1 -143.9(4) .
N4 Cd1 O2 C1 115.3(4) 2
O1 Cd1 O2 C1 -1.5(3) .
O4 Cd1 O2 C1 30.4(5) 4_664
O3 Cd1 O2 C1 -64.8(4) 4_664
C2 Cd1 O2 C1 -33.6(6) 4_664
N4 Cd1 N1 C16 -134.7(6) 2
O1 Cd1 N1 C16 103.2(6) .
O4 Cd1 N1 C16 -36.8(6) 4_664
O3 Cd1 N1 C16 7.0(6) 4_664
O2 Cd1 N1 C16 140.2(6) .
C2 Cd1 N1 C16 -13.3(6) 4_664
C1 Cd1 N1 C16 124.1(6) .
N4 Cd1 N1 C14 36.2(6) 2
O1 Cd1 N1 C14 -85.9(6) .
O4 Cd1 N1 C14 134.1(5) 4_664
O3 Cd1 N1 C14 177.9(6) 4_664
O2 Cd1 N1 C14 -48.9(6) .
C2 Cd1 N1 C14 157.6(5) 4_664
C1 Cd1 N1 C14 -65.0(6) .
Cd1 O2 C1 O1 2.6(6) .
Cd1 O2 C1 C3 179.6(5) .
Cd1 O1 C1 O2 -2.8(6) .
Cd1 O1 C1 C3 -179.8(5) .
N1 Cd1 C1 O2 37.2(4) .
N4 Cd1 C1 O2 -65.7(4) 2
O1 Cd1 C1 O2 177.3(6) .
O4 Cd1 C1 O2 -163.4(3) 4_664
O3 Cd1 C1 O2 131.2(4) 4_664
C2 Cd1 C1 O2 161.2(3) 4_664
N1 Cd1 C1 O1 -140.1(4) .
N4 Cd1 C1 O1 117.0(4) 2
O4 Cd1 C1 O1 19.3(5) 4_664
O3 Cd1 C1 O1 -46.2(4) 4_664
O2 Cd1 C1 O1 -177.3(6) .
C2 Cd1 C1 O1 -16.1(5) 4_664
Cd1 O3 C2 O4 -2.4(6) 4_665
Cd1 O3 C2 C4 173.6(5) 4_665
Cd1 O4 C2 O3 2.6(6) 4_665
Cd1 O4 C2 C4 -173.5(4) 4_665
O2 C1 C3 C8 -156.7(6) .
O1 C1 C3 C8 20.3(9) .
O2 C1 C3 C4 23.4(8) .
O1 C1 C3 C4 -159.6(5) .
C8 C3 C4 C5 0.3(8) .
C1 C3 C4 C5 -179.8(5) .
C8 C3 C4 C2 -179.9(6) .
C1 C3 C4 C2 0.0(8) .
O3 C2 C4 C5 -100.8(7) .
O4 C2 C4 C5 75.5(7) .
O3 C2 C4 C3 79.4(7) .
O4 C2 C4 C3 -104.3(7) .
C3 C4 C5 C6 0.3(9) .
C2 C4 C5 C6 -179.5(6) .
C3 C4 C5 N5 179.7(6) .
C2 C4 C5 N5 -0.1(9) .
C9 N5 C5 C6 79.4(10) .
C13 N5 C5 C6 -106.3(8) .
C9 N5 C5 C4 -100.0(9) .
C13 N5 C5 C4 74.2(9) .
C4 C5 C6 C7 1.1(11) .
N5 C5 C6 C7 -178.3(7) .
C5 C6 C7 C8 -3.0(12) .
C6 C7 C8 C3 3.6(12) .
C4 C3 C8 C7 -2.3(10) .
C1 C3 C8 C7 177.8(6) .
C13 N5 C9 C10 -0.5(13) .
C5 N5 C9 C10 174.0(8) .
N5 C9 C10 C11 -0.3(17) .
C9 C10 C11 O5 -178.1(10) .
C9 C10 C11 C12 2.3(16) .
O5 C11 C12 C13 176.7(11) .
C10 C11 C12 C13 -3.7(16) .
C11 C12 C13 N5 3.2(17) .
C9 N5 C13 C12 -0.9(13) .
C5 N5 C13 C12 -175.3(9) .
C16 N1 C14 C15 -0.5(8) .
Cd1 N1 C14 C15 -173.6(4) .
N1 C14 C15 N2 -0.2(8) .
C16 N2 C15 C14 0.8(7) .
C17 N2 C15 C14 -175.6(5) .
C14 N1 C16 N2 1.0(7) .
Cd1 N1 C16 N2 173.1(4) .
C15 N2 C16 N1 -1.2(7) .
C17 N2 C16 N1 175.1(5) .
C16 N2 C17 C18 -109.5(7) .
C15 N2 C17 C18 66.2(8) .
N2 C17 C18 C23 35.6(9) .
N2 C17 C18 C19 -146.3(5) .
C23 C18 C19 C20 2.9(9) .
C17 C18 C19 C20 -175.3(6) .
C18 C19 C20 C21 -1.1(9) .
C19 C20 C21 C22 -1.1(8) .
C19 C20 C21 C24 175.7(6) .
C20 C21 C22 C23 1.5(9) .
C24 C21 C22 C23 -175.4(6) .
C21 C22 C23 C18 0.3(9) .
C19 C18 C23 C22 -2.5(9) .
C17 C18 C23 C22 175.6(6) .
C27 N3 C24 C21 -100.5(7) .
C25 N3 C24 C21 76.4(8) .
C20 C21 C24 N3 -103.0(6) .
C22 C21 C24 N3 73.8(7) .
C27 N3 C25 C26 -0.7(7) .
C24 N3 C25 C26 -178.0(5) .
N3 C25 C26 N4 1.4(8) .
C27 N4 C26 C25 -1.6(7) .
Cd1 N4 C26 C25 -176.4(5) 6_554
C26 N4 C27 N3 1.2(7) .
Cd1 N4 C27 N3 176.5(4) 6_554
C25 N3 C27 N4 -0.3(7) .
C24 N3 C27 N4 177.1(5) .
