#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:57:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179460 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/57/4335720.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_4335720
loop_
_publ_author_name
'Wen-Jing Hu'
'Long-Qing Liu'
'Ming-Liang Ma'
'Xiao-Li Zhao'
'Yahu A. Liu'
'Xian-Qiang Mi'
'Biao Jiang'
'Ke Wen'
_publ_section_title
;
 A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One-
 and Two-Dimensional Metallosupramolecular Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9309
_journal_page_last               9319
_journal_paper_doi               10.1021/ic400751n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H12 Cu N8 O12, C6 O2, C5 O'
_chemical_formula_sum            'C35 H12 Cu N8 O15'
_chemical_formula_weight         848.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2075(6)
_cell_length_b                   12.3261(3)
_cell_length_c                   12.2305(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.35
_cell_volume                     3347.88(15)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37419
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+6.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                2751
_reflns_number_total             3083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400751n_6.cif
_cod_data_source_block           z
_cod_database_code               4335720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Cu1 Cu 0.022749(18) 0.2500 1.13082(3) 0.01436(17) Uani 1 2 d S
O1 O 0.15218(9) 0.43721(15) 1.44628(15) 0.0238(4) Uani 1 1 d .
O2 O 0.34882(8) 0.43704(15) 1.60697(16) 0.0214(4) Uani 1 1 d .
O3 O 0.17321(8) 0.43776(14) 1.83564(15) 0.0199(4) Uani 1 1 d .
N1 N 0.07903(14) 0.2500 1.2676(2) 0.0192(7) Uani 1 2 d S
N2 N 0.15289(14) 0.2500 1.4513(2) 0.0191(7) Uani 1 2 d S
N3 N 0.09704(13) 0.2500 2.0092(2) 0.0169(6) Uani 1 2 d S
N4 N 0.17372(14) 0.2500 1.8304(3) 0.0173(6) Uani 1 2 d S
N5 N 0.45385(13) 0.2500 1.4894(2) 0.0171(6) Uani 1 2 d S
N6 N 0.34652(14) 0.2500 1.6058(3) 0.0190(7) Uani 1 2 d S
C1 C 0.09796(12) 0.3430(2) 1.3125(2) 0.0209(6) Uani 1 1 d .
H1A H 0.0863 0.4105 1.2816 0.025 Uiso 1 1 calc R
C2 C 0.13464(12) 0.3403(2) 1.4043(2) 0.0193(6) Uani 1 1 d .
C3 C 0.42809(11) 0.3434(2) 1.5207(2) 0.0182(5) Uani 1 1 d .
H3A H 0.4466 0.4108 1.5039 0.022 Uiso 1 1 calc R
C4 C 0.37414(11) 0.3405(2) 1.5780(2) 0.0181(5) Uani 1 1 d .
C5 C 0.15460(12) 0.3407(2) 1.8761(2) 0.0172(6) Uani 1 1 d .
C6 C 0.11642(12) 0.3432(2) 1.9658(2) 0.0192(6) Uani 1 1 d .
H6A H 0.1041 0.4106 1.9962 0.023 Uiso 1 1 calc R
C7 C 0.28556(11) 0.4347(2) 1.6193(2) 0.0171(5) Uani 1 1 d .
C8 C 0.25062(12) 0.4327(2) 1.5262(2) 0.0190(6) Uani 1 1 d .
H8A H 0.2683 0.4309 1.4555 0.023 Uiso 1 1 calc R
C9 C 0.18886(12) 0.4333(2) 1.5400(2) 0.0185(5) Uani 1 1 d .
C10 C 0.16200(12) 0.4352(2) 1.6414(2) 0.0186(6) Uani 1 1 d .
H10A H 0.1194 0.4361 1.6492 0.022 Uiso 1 1 calc R
C11 C 0.19949(11) 0.43563(19) 1.7313(2) 0.0167(5) Uani 1 1 d .
C12 C 0.26160(11) 0.4364(2) 1.7229(2) 0.0170(5) Uani 1 1 d .
H12A H 0.2866 0.4381 1.7859 0.020 Uiso 1 1 calc R
O6 O 0.02147(8) 0.09040(17) 1.13030(14) 0.0192(4) Uani 1 1 d .
N7 N -0.01929(10) 0.0511(2) 1.19691(19) 0.0233(5) Uani 1 1 d .
O5 O -0.02468(10) -0.04698(19) 1.2011(2) 0.0418(6) Uani 1 1 d .
O4 O -0.04949(11) 0.1153(2) 1.2494(2) 0.0433(6) Uani 1 1 d .
O01 O -0.1636(2) 0.2500 1.3517(5) 0.0866(16) Uani 1 2 d S
C01 C -0.1806(2) 0.2500 1.2323(5) 0.0499(13) Uani 1 2 d S
C02 C -0.2414(3) 0.2126(5) 1.2270(5) 0.093(2) Uani 1 1 d .
C03 C -0.2704(3) 0.2500 1.3266(5) 0.0583(15) Uani 1 2 d S
C04 C -0.2221(3) 0.2500 1.4124(5) 0.0590(16) Uani 1 2 d S
O02 O -0.0724(4) 0.3151(6) 1.6205(7) 0.197(4) Uani 1 1 d G
C05 C -0.031(3) 0.2500 1.705(5) 0.46(3) Uiso 1 2 d S
C06 C 0.0141(5) 0.2269(13) 1.6064(15) 0.229(17) Uani 0.50 1 d PG
C07 C 0.0180(3) 0.3097(8) 1.5364(7) 0.153(5) Uani 1 1 d G
C08 C -0.0352(4) 0.3690(8) 1.5463(7) 0.166(4) Uani 1 1 d G
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'
Cu Cu 0.3201 1.2651 '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
O6 Cu1 O6 178.30(10) . 8_565
O6 Cu1 N1 90.64(5) . .
O6 Cu1 N1 90.64(5) 8_565 .
O6 Cu1 N5 89.27(5) . 6_558
O6 Cu1 N5 89.27(5) 8_565 6_558
N1 Cu1 N5 170.62(12) . 6_558
O6 Cu1 N3 90.49(5) . 1_554
O6 Cu1 N3 90.49(5) 8_565 1_554
N1 Cu1 N3 95.28(12) . 1_554
N5 Cu1 N3 94.09(12) 6_558 1_554
C2 O1 C9 116.39(19) . .
C4 O2 C7 114.81(19) . .
C5 O3 C11 116.18(19) . .
C1 N1 C1 117.8(3) . 8_565
C1 N1 Cu1 121.09(16) . .
C1 N1 Cu1 121.09(16) 8_565 .
C2 N2 C2 115.4(3) 8_565 .
C6 N3 C6 118.5(3) 8_565 .
C6 N3 Cu1 120.32(16) 8_565 1_556
C6 N3 Cu1 120.32(15) . 1_556
C5 N4 C5 115.8(3) 8_565 .
C3 N5 C3 118.2(3) 8_565 .
C3 N5 Cu1 120.36(15) 8_565 6_658
C3 N5 Cu1 120.36(15) . 6_658
C4 N6 C4 115.7(3) . 8_565
N1 C1 C2 119.7(3) . .
N1 C1 H1A 120.2 . .
C2 C1 H1A 120.2 . .
N2 C2 O1 119.4(2) . .
N2 C2 C1 123.7(3) . .
O1 C2 C1 117.0(2) . .
N5 C3 C4 119.4(2) . .
N5 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
N6 C4 O2 118.7(2) . .
N6 C4 C3 123.6(2) . .
O2 C4 C3 117.7(2) . .
N4 C5 O3 119.6(2) . .
N4 C5 C6 123.4(2) . .
O3 C5 C6 117.0(2) . .
N3 C6 C5 119.4(2) . .
N3 C6 H6A 120.3 . .
C5 C6 H6A 120.3 . .
C12 C7 C8 123.0(2) . .
C12 C7 O2 118.8(2) . .
C8 C7 O2 118.2(2) . .
C7 C8 C9 117.2(2) . .
C7 C8 H8A 121.4 . .
C9 C8 H8A 121.4 . .
C10 C9 C8 122.7(2) . .
C10 C9 O1 118.9(2) . .
C8 C9 O1 118.4(2) . .
C9 C10 C11 117.2(2) . .
C9 C10 H10A 121.4 . .
C11 C10 H10A 121.4 . .
C10 C11 C12 122.9(2) . .
C10 C11 O3 118.3(2) . .
C12 C11 O3 118.8(2) . .
C7 C12 C11 117.0(2) . .
C7 C12 H12A 121.5 . .
C11 C12 H12A 121.5 . .
N7 O6 Cu1 112.18(16) . .
O5 N7 O4 124.7(3) . .
O5 N7 O6 117.5(2) . .
O4 N7 O6 117.8(2) . .
C04 O01 C01 105.2(5) . .
C02 C01 C02 37.6(5) 8_565 .
C02 C01 O01 106.3(5) 8_565 .
C02 C01 O01 106.3(5) . .
C02 C02 C01 71.2(3) 8_565 .
C02 C02 C03 71.5(3) 8_565 .
C01 C02 C03 106.1(5) . .
C02 C03 C02 37.0(5) . 8_565
C02 C03 C04 105.8(5) . .
C02 C03 C04 105.8(5) 8_565 .
O01 C04 C03 105.8(5) . .
C08 O02 C05 108(2) . .
C08 O02 O02 118.4(4) . 8_565
C05 O02 O02 60.0(12) . 8_565
C06 C05 C06 20.7(14) . 8_565
C06 C05 O02 78(2) . 8_565
C06 C05 O02 88(3) 8_565 8_565
C06 C05 O02 88(3) . .
C06 C05 O02 78(2) 8_565 .
O02 C05 O02 60(2) 8_565 .
C06 C06 C07 117.7(13) 8_565 8_565
C06 C06 C07 40.1 8_565 .
C07 C06 C07 77.6(13) 8_565 .
C06 C06 C05 79.7(10) 8_565 .
C07 C06 C05 144(2) 8_565 .
C07 C06 C05 112.9(11) . .
C06 C06 C08 131.8(5) 8_565 8_565
C07 C06 C08 51.7(7) 8_565 8_565
C07 C06 C08 106.5(4) . 8_565
C05 C06 C08 92.6(18) . 8_565
C06 C07 C06 22.2(16) 8_565 .
C06 C07 C08 95.3(9) 8_565 .
C06 C07 C08 106.9 . .
C06 C07 C07 62.3(16) 8_565 8_565
C06 C07 C07 40.1 . 8_565
C08 C07 C07 121.6 . 8_565
C07 C08 O02 108.0 . .
C07 C08 C06 33.07(6) . 8_565
O02 C08 C06 77.3(3) . 8_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.967(2) .
Cu1 O6 1.967(2) 8_565
Cu1 N1 2.089(3) .
Cu1 N5 2.122(3) 6_558
Cu1 N3 2.221(3) 1_554
O1 C2 1.357(3) .
O1 C9 1.407(3) .
O2 C4 1.363(3) .
O2 C7 1.413(3) .
O3 C5 1.359(3) .
O3 C11 1.403(3) .
N1 C1 1.339(3) .
N1 C1 1.339(3) 8_565
N2 C2 1.316(3) 8_565
N2 C2 1.316(3) .
N3 C6 1.337(3) 8_565
N3 C6 1.337(3) .
N3 Cu1 2.221(3) 1_556
N4 C5 1.320(3) 8_565
N4 C5 1.320(3) .
N5 C3 1.341(3) 8_565
N5 C3 1.341(3) .
N5 Cu1 2.122(3) 6_658
N6 C4 1.318(3) .
N6 C4 1.318(3) 8_565
C1 C2 1.387(4) .
C1 H1A 0.9500 .
C3 C4 1.388(4) .
C3 H3A 0.9500 .
C5 C6 1.387(4) .
C6 H6A 0.9500 .
C7 C12 1.375(4) .
C7 C8 1.378(4) .
C8 C9 1.382(4) .
C8 H8A 0.9500 .
C9 C10 1.376(4) .
C10 C11 1.379(4) .
C10 H10A 0.9500 .
C11 C12 1.383(4) .
C12 H12A 0.9500 .
O6 N7 1.311(3) .
N7 O5 1.216(3) .
N7 O4 1.220(3) .
O01 C04 1.497(8) .
O01 C01 1.508(8) .
C01 C02 1.428(7) 8_565
C01 C02 1.428(7) .
C02 C02 0.921(13) 8_565
C02 C03 1.451(8) .
C03 C02 1.451(8) 8_565
C03 C04 1.500(9) .
O02 C08 1.395(6) .
O02 C05 1.60(5) .
O02 O02 1.604(16) 8_565
C05 C06 1.59(5) .
C05 C06 1.59(6) 8_565
C05 O02 1.60(5) 8_565
C06 C06 0.57(3) 8_565
C06 C07 0.970(9) 8_565
C06 C07 1.334(6) .
C06 C08 1.771(12) 8_565
C07 C06 0.970(13) 8_565
C07 C08 1.395(6) .
C07 C07 1.47(2) 8_565
C08 C06 1.771(19) 8_565
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
O6 Cu1 N1 C1 -179.9(2) . .
O6 Cu1 N1 C1 -1.0(3) 8_565 .
N5 Cu1 N1 C1 -90.4(2) 6_558 .
N3 Cu1 N1 C1 89.6(2) 1_554 .
O6 Cu1 N1 C1 1.0(3) . 8_565
O6 Cu1 N1 C1 179.9(2) 8_565 8_565
N5 Cu1 N1 C1 90.4(2) 6_558 8_565
N3 Cu1 N1 C1 -89.6(2) 1_554 8_565
C1 N1 C1 C2 -1.7(5) 8_565 .
Cu1 N1 C1 C2 179.1(2) . .
C2 N2 C2 O1 -178.92(17) 8_565 .
C2 N2 C2 C1 0.9(5) 8_565 .
C9 O1 C2 N2 -0.8(4) . .
C9 O1 C2 C1 179.4(2) . .
N1 C1 C2 N2 0.4(5) . .
N1 C1 C2 O1 -179.8(3) . .
C3 N5 C3 C4 -4.0(5) 8_565 .
Cu1 N5 C3 C4 164.3(2) 6_658 .
C4 N6 C4 O2 -178.23(17) 8_565 .
C4 N6 C4 C3 1.5(5) 8_565 .
C7 O2 C4 N6 -27.1(4) . .
C7 O2 C4 C3 153.2(2) . .
N5 C3 C4 N6 1.3(4) . .
N5 C3 C4 O2 -179.0(2) . .
C5 N4 C5 O3 178.57(17) 8_565 .
C5 N4 C5 C6 -0.6(5) 8_565 .
C11 O3 C5 N4 15.5(4) . .
C11 O3 C5 C6 -165.4(2) . .
C6 N3 C6 C5 1.5(5) 8_565 .
Cu1 N3 C6 C5 -168.1(2) 1_556 .
N4 C5 C6 N3 -0.5(4) . .
O3 C5 C6 N3 -179.6(2) . .
C4 O2 C7 C12 105.4(3) . .
C4 O2 C7 C8 -75.8(3) . .
C12 C7 C8 C9 0.5(4) . .
O2 C7 C8 C9 -178.3(2) . .
C7 C8 C9 C10 -0.4(4) . .
C7 C8 C9 O1 176.7(2) . .
C2 O1 C9 C10 -91.2(3) . .
C2 O1 C9 C8 91.6(3) . .
C8 C9 C10 C11 -0.4(4) . .
O1 C9 C10 C11 -177.5(2) . .
C9 C10 C11 C12 1.3(4) . .
C9 C10 C11 O3 179.9(2) . .
C5 O3 C11 C10 82.3(3) . .
C5 O3 C11 C12 -99.0(3) . .
C8 C7 C12 C11 0.3(4) . .
O2 C7 C12 C11 179.1(2) . .
C10 C11 C12 C7 -1.2(4) . .
O3 C11 C12 C7 -179.8(2) . .
O6 Cu1 O6 N7 -55(4) 8_565 .
N1 Cu1 O6 N7 84.48(17) . .
N5 Cu1 O6 N7 -86.14(17) 6_558 .
N3 Cu1 O6 N7 179.77(16) 1_554 .
Cu1 O6 N7 O5 178.5(2) . .
Cu1 O6 N7 O4 -0.8(3) . .
C04 O01 C01 C02 19.6(3) . 8_565
C04 O01 C01 C02 -19.6(3) . .
O01 C01 C02 C02 95.72(19) . 8_565
C02 C01 C02 C03 -63.4(4) 8_565 .
O01 C01 C02 C03 32.3(4) . .
C01 C02 C03 C02 63.2(4) . 8_565
C02 C02 C03 C04 -95.42(19) 8_565 .
C01 C02 C03 C04 -32.2(5) . .
C01 O01 C04 C03 0.000(2) . .
C02 C03 C04 O01 19.3(3) . .
C02 C03 C04 O01 -19.3(3) 8_565 .
C08 O02 C05 C06 -36.0(18) . .
O02 O02 C05 C06 76.8(14) 8_565 .
C08 O02 C05 C06 -18.0(14) . 8_565
O02 O02 C05 C06 94.8(17) 8_565 8_565
C08 O02 C05 O02 -112.8(12) . 8_565
O02 C05 C06 C06 118.7(16) 8_565 8_565
O02 C05 C06 C06 59.0(11) . 8_565
C06 C05 C06 C07 -123(3) 8_565 8_565
O02 C05 C06 C07 -5(4) 8_565 8_565
O02 C05 C06 C07 -64(3) . 8_565
C06 C05 C06 C07 -22.9(13) 8_565 .
O02 C05 C06 C07 95.8(12) 8_565 .
O02 C05 C06 C07 36(2) . .
C06 C05 C06 C08 -132.1(7) 8_565 8_565
O02 C05 C06 C08 -13.4(13) 8_565 8_565
O02 C05 C06 C08 -73.1(15) . 8_565
C07 C06 C07 C06 180.0 8_565 8_565
C05 C06 C07 C06 36(2) . 8_565
C08 C06 C07 C06 136.7(3) 8_565 8_565
C06 C06 C07 C08 -60.7 8_565 .
C07 C06 C07 C08 119.3 8_565 .
C05 C06 C07 C08 -24(2) . .
C08 C06 C07 C08 76.0(3) 8_565 .
C06 C06 C07 C07 180.0 8_565 8_565
C05 C06 C07 C07 -144(2) . 8_565
C08 C06 C07 C07 -43.3(3) 8_565 8_565
C06 C07 C08 O02 -22.6(14) 8_565 .
C06 C07 C08 O02 -3.2 . .
C07 C07 C08 O02 38.1 8_565 .
C06 C07 C08 C06 19.4(14) . 8_565
C07 C07 C08 C06 60.6(14) 8_565 8_565
C05 O02 C08 C07 28.5(16) . .
O02 O02 C08 C07 -36.7(10) 8_565 .
C05 O02 C08 C06 16.1(14) . 8_565
O02 O02 C08 C06 -49.1(5) 8_565 8_565
