#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:41:01 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039167.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_7039167
loop_
_publ_author_name
'Liu, Ya-Hui'
'Lu, Li-Ping'
'Zhu, Miao-Li'
'Feng, Si-Si'
'Su, Feng'
_publ_section_title
;
 A new family of 1D, 2D and 3D frameworks aggregated from Ni5, Ni4 and Ni7
 building units: synthesis, structure, and magnetism.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9267
_journal_page_last               9278
_journal_paper_doi               10.1039/c5dt04953a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C15 H18 Ni2 O12'
_chemical_formula_weight         507.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.828(2)
_cell_angle_beta                 91.679(2)
_cell_angle_gamma                107.982(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8760(10)
_cell_length_b                   10.4299(13)
_cell_length_c                   12.2338(16)
_cell_measurement_temperature    293(2)
_cell_volume                     941.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.064
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0320
_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)+(0.0408P)²+0.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2722
_reflns_number_total             3339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04953a2.cif
_cod_data_source_block           zh119-2
_cod_depositor_comments
'Adding full bibliography for 7039166--7039168.cif.'
_cod_database_code               7039167
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
Ni1 Ni 0.50937(5) 0.01811(4) 0.62913(3) 0.01531(13) Uani 1 1 d . . .
Ni2 Ni 0.46231(5) 0.26893(4) 0.55423(3) 0.01659(13) Uani 1 1 d . . .
O1 O 0.4006(3) 0.1032(2) 0.76640(19) 0.0262(6) Uani 1 1 d . . .
O2 O 0.3249(3) 0.2601(2) 0.68886(19) 0.0262(6) Uani 1 1 d . . .
O7 O 0.3795(3) 0.0654(2) 0.50073(18) 0.0175(5) Uani 1 1 d . . .
H7A H 0.2734 0.0196 0.4959 0.026 Uiso 1 1 d R . .
O10 O 0.5514(3) 0.4785(2) 0.6194(2) 0.0275(6) Uani 1 1 d . . .
H10A H 0.6435 0.5254 0.5973 0.041 Uiso 1 1 d R . .
H10B H 0.4772 0.5186 0.6162 0.041 Uiso 1 1 d R . .
O9 O 0.2314(3) 0.2850(2) 0.47342(19) 0.0239(5) Uani 1 1 d . . .
H9A H 0.1919 0.2248 0.4191 0.036 Uiso 1 1 d R . .
H9B H 0.1642 0.2654 0.5225 0.036 Uiso 1 1 d R . .
O3 O 0.3292(3) 0.7830(2) 1.36574(18) 0.0192(5) Uani 1 1 d . . .
O4 O 0.0655(3) 0.8022(2) 1.4130(2) 0.0290(6) Uani 1 1 d . . .
O5 O -0.3012(3) 0.1488(2) 1.35510(19) 0.0225(5) Uani 1 1 d . . .
O6 O -0.3851(3) 0.3281(2) 1.42790(19) 0.0227(5) Uani 1 1 d . . .
O8 O 0.6694(3) -0.0276(3) 0.7468(2) 0.0385(7) Uani 1 1 d . . .
H8A H 0.7697 -0.0317 0.7346 0.058 Uiso 1 1 d R . .
H8B H 0.6809 0.0299 0.8028 0.058 Uiso 1 1 d R . .
C9 C 0.1428(4) 0.5347(3) 1.2257(3) 0.0211(8) Uani 1 1 d . . .
H9 H 0.2391 0.5917 1.1960 0.025 Uiso 1 1 calc R . .
C1 C 0.3363(4) 0.2003(3) 0.7689(3) 0.0210(8) Uani 1 1 d . . .
C12 C -0.0683(4) 0.5025(3) 1.3638(3) 0.0200(7) Uani 1 1 d . . .
H12 H -0.1181 0.5380 1.4245 0.024 Uiso 1 1 calc R . .
C5 C 0.1362(5) 0.3462(3) 1.0708(3) 0.0241(8) Uani 1 1 d . . .
C14 C -0.2874(4) 0.2732(3) 1.3708(3) 0.0180(7) Uani 1 1 d . . .
C10 C 0.0757(4) 0.5869(3) 1.3200(3) 0.0180(7) Uani 1 1 d . . .
C2 C 0.2659(5) 0.2486(4) 0.8737(3) 0.0229(8) Uani 1 1 d . . .
C3 C 0.2563(5) 0.3805(4) 0.8945(3) 0.0323(9) Uani 1 1 d . . .
H3 H 0.2909 0.4369 0.8418 0.039 Uiso 1 1 calc R . .
C11 C 0.1601(4) 0.7354(3) 1.3711(3) 0.0185(7) Uani 1 1 d . . .
C8 C 0.0689(5) 0.3986(3) 1.1746(3) 0.0211(8) Uani 1 1 d . . .
C15 C -0.0709(4) 0.3147(3) 1.2232(3) 0.0215(8) Uani 1 1 d . . .
H15 H -0.1200 0.2229 1.1917 0.026 Uiso 1 1 calc R . .
C13 C -0.1386(4) 0.3656(3) 1.3178(3) 0.0173(7) Uani 1 1 d . . .
C7 C 0.2063(6) 0.1654(4) 0.9517(3) 0.0390(11) Uani 1 1 d . . .
H7 H 0.2096 0.0760 0.9390 0.047 Uiso 1 1 calc R . .
C6 C 0.1418(6) 0.2130(4) 1.0481(3) 0.0410(11) Uani 1 1 d . . .
H6 H 0.1013 0.1547 1.0988 0.049 Uiso 1 1 calc R . .
C4 C 0.1961(5) 0.4296(4) 0.9924(3) 0.0316(9) Uani 1 1 d . . .
H4 H 0.1958 0.5198 1.0058 0.038 Uiso 1 1 calc R . .
O11 O 1.0070(3) 0.0415(3) 0.3362(2) 0.0420(7) Uani 1 1 d . . .
H11A H 0.9917 -0.0310 0.3588 0.063 Uiso 1 1 d R . .
H11B H 0.9144 0.0612 0.3435 0.063 Uiso 1 1 d R . .
O12 O 0.6793(12) 0.1616(10) 0.9505(7) 0.094(3) Uani 0.50 1 d PU A -1
H12A H 0.6141 0.0921 0.9694 0.141 Uiso 0.50 1 d PR A -1
H12B H 0.6537 0.2264 0.9845 0.141 Uiso 0.50 1 d PR A -1
O13 O 0.5158(15) 0.2400(13) 0.1398(10) 0.054(3) Uani 0.25 1 d PU . .
H13A H 0.5136 0.2378 0.2042 0.081 Uiso 0.25 1 d PR . .
H13B H 0.5544 0.1829 0.1071 0.081 Uiso 0.25 1 d PR . .
O14 O 0.560(2) 0.0551(18) 0.9484(11) 0.069(4) Uani 0.25 1 d PU . .
H14A H 0.5332 0.1175 0.9274 0.104 Uiso 0.25 1 d PR . .
H14B H 0.4786 -0.0162 0.9261 0.104 Uiso 0.25 1 d PR . .
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'
Ni Ni 0.3393 1.1124 '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
O5 Ni1 O7 99.37(9) 2_557 2_656
O5 Ni1 O7 93.99(9) 2_557 .
O7 Ni1 O7 80.87(9) 2_656 .
O5 Ni1 O3 163.00(9) 2_557 2_667
O7 Ni1 O3 96.00(9) 2_656 2_667
O7 Ni1 O3 81.28(9) . 2_667
O5 Ni1 O8 90.84(10) 2_557 .
O7 Ni1 O8 92.73(10) 2_656 .
O7 Ni1 O8 172.54(9) . .
O3 Ni1 O8 95.66(10) 2_667 .
O5 Ni1 O1 80.85(9) 2_557 .
O7 Ni1 O1 178.24(9) 2_656 .
O7 Ni1 O1 100.86(9) . .
O3 Ni1 O1 84.01(9) 2_667 .
O8 Ni1 O1 85.51(10) . .
O2 Ni2 O7 95.22(9) . .
O2 Ni2 O6 166.00(10) . 1_654
O7 Ni2 O6 98.66(9) . 1_654
O2 Ni2 O10 82.41(10) . .
O7 Ni2 O10 176.58(9) . .
O6 Ni2 O10 83.81(9) 1_654 .
O2 Ni2 O9 85.52(9) . .
O7 Ni2 O9 90.54(9) . .
O6 Ni2 O9 92.46(9) 1_654 .
O10 Ni2 O9 91.72(9) . .
O2 Ni2 O3 91.97(9) . 2_667
O7 Ni2 O3 80.37(9) . 2_667
O6 Ni2 O3 92.19(9) 1_654 2_667
O10 Ni2 O3 97.22(9) . 2_667
O9 Ni2 O3 170.33(9) . 2_667
C1 O1 Ni1 125.7(2) . .
C1 O2 Ni2 128.7(2) . .
Ni2 O7 Ni1 120.66(10) . 2_656
Ni2 O7 Ni1 96.05(9) . .
Ni1 O7 Ni1 99.13(9) 2_656 .
Ni2 O7 H7A 121.8 . .
Ni1 O7 H7A 106.6 2_656 .
Ni1 O7 H7A 108.6 . .
Ni2 O10 H10A 117.3 . .
Ni2 O10 H10B 116.0 . .
H10A O10 H10B 107.1 . .
Ni2 O9 H9A 112.4 . .
Ni2 O9 H9B 97.2 . .
H9A O9 H9B 106.9 . .
C11 O3 Ni1 129.9(2) . 2_667
C11 O3 Ni2 128.8(2) . 2_667
Ni1 O3 Ni2 92.06(9) 2_667 2_667
C14 O5 Ni1 130.9(2) . 2_557
C14 O6 Ni2 131.6(2) . 1_456
Ni1 O8 H8A 121.8 . .
Ni1 O8 H8B 106.3 . .
H8A O8 H8B 107.2 . .
C10 C9 C8 121.3(3) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
O2 C1 O1 125.0(3) . .
O2 C1 C2 116.4(3) . .
O1 C1 C2 118.6(3) . .
C13 C12 C10 120.3(3) . .
C13 C12 H12 119.8 . .
C10 C12 H12 119.8 . .
C6 C5 C4 117.6(3) . .
C6 C5 C8 121.7(3) . .
C4 C5 C8 120.7(3) . .
O5 C14 O6 126.1(3) . .
O5 C14 C13 116.7(3) . .
O6 C14 C13 117.2(3) . .
C12 C10 C9 119.4(3) . .
C12 C10 C11 121.6(3) . .
C9 C10 C11 119.0(3) . .
C7 C2 C3 118.0(3) . .
C7 C2 C1 122.2(3) . .
C3 C2 C1 119.8(3) . .
C4 C3 C2 121.1(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
O4 C11 O3 124.9(3) . .
O4 C11 C10 119.9(3) . .
O3 C11 C10 115.2(3) . .
C15 C8 C9 118.0(3) . .
C15 C8 C5 121.4(3) . .
C9 C8 C5 120.6(3) . .
C13 C15 C8 121.2(3) . .
C13 C15 H15 119.4 . .
C8 C15 H15 119.4 . .
C12 C13 C15 119.6(3) . .
C12 C13 C14 119.7(3) . .
C15 C13 C14 120.7(3) . .
C6 C7 C2 121.0(3) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C7 C6 C5 121.4(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
H11A O11 H11B 107.0 . .
H12A O12 H12B 107.2 . .
H12A O12 H14A 55.3 . .
H12B O12 H14A 84.6 . .
H13A O13 H13B 112.4 . .
H12A O14 H14A 85.9 . .
H12A O14 H14B 165.3 . .
H14A O14 H14B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.029(2) 2_557
Ni1 O7 2.044(2) 2_656
Ni1 O7 2.052(2) .
Ni1 O3 2.062(2) 2_667
Ni1 O8 2.089(3) .
Ni1 O1 2.107(2) .
Ni2 O2 1.996(2) .
Ni2 O7 2.013(2) .
Ni2 O6 2.039(2) 1_654
Ni2 O10 2.095(2) .
Ni2 O9 2.108(2) .
Ni2 O3 2.137(2) 2_667
O1 C1 1.261(4) .
O2 C1 1.254(4) .
O7 Ni1 2.044(2) 2_656
O7 H7A 0.8199 .
O10 H10A 0.8199 .
O10 H10B 0.8200 .
O9 H9A 0.8200 .
O9 H9B 0.8198 .
O3 C11 1.277(4) .
O3 Ni1 2.062(2) 2_667
O3 Ni2 2.137(2) 2_667
O4 C11 1.239(4) .
O5 C14 1.252(4) .
O5 Ni1 2.029(2) 2_557
O6 C14 1.260(4) .
O6 Ni2 2.039(2) 1_456
O8 H8A 0.8213 .
O8 H8B 0.8206 .
C9 C10 1.389(4) .
C9 C8 1.393(5) .
C9 H9 0.9300 .
C1 C2 1.490(5) .
C12 C13 1.381(5) .
C12 C10 1.383(4) .
C12 H12 0.9300 .
C5 C6 1.388(5) .
C5 C4 1.390(5) .
C5 C8 1.483(4) .
C14 C13 1.504(4) .
C10 C11 1.508(4) .
C2 C7 1.383(5) .
C2 C3 1.385(5) .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C8 C15 1.390(5) .
C15 C13 1.388(4) .
C15 H15 0.9300 .
C7 C6 1.381(5) .
C7 H7 0.9300 .
C6 H6 0.9300 .
C4 H4 0.9300 .
O11 H11A 0.8201 .
O11 H11B 0.8199 .
O12 H12A 0.8196 .
O12 H12B 0.8201 .
O12 H14A 1.1087 .
O13 H13A 0.7924 .
O13 H13B 0.8089 .
O14 H12A 0.5066 .
O14 H14A 0.8187 .
O14 H14B 0.8210 .
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
O7 H7A O4 0.82 2.40 3.091(3) 142.6 1_544
O10 H10A O9 0.82 2.24 2.944(3) 144.8 2_666
O10 H10B O6 0.82 2.08 2.840(3) 153.7 2_567
O9 H9A O11 0.82 2.10 2.853(4) 152.9 1_455
O9 H9B O2 0.82 2.38 2.788(3) 111.4 .
O9 H9B O4 0.82 1.97 2.738(3) 156.8 2_567
O8 H8A O11 0.82 2.01 2.808(4) 165.0 2_756
O8 H8B O12 0.82 2.10 2.914(9) 172.9 .
O8 H8B O14 0.82 2.06 2.737(13) 139.3 .
O11 H11A O4 0.82 2.18 2.954(4) 157.1 1_644
O11 H11B O5 0.82 2.16 2.971(3) 169.5 1_654
O13 H13A O8 0.79 2.40 2.834(12) 115.8 2_656
O13 H13B O12 0.81 2.19 2.816(16) 134.4 1_554
O13 H13B O14 0.81 2.19 2.90(2) 146.5 1_554
O13 H13B O14 0.81 2.34 2.97(2) 134.3 2_656
O14 H14A O1 0.82 2.16 2.713(14) 124.5 .
O14 H14B O12 0.82 2.40 2.93(2) 122.4 2_657
O14 H14B O13 0.82 2.36 2.97(2) 130.8 2_656
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
O5 Ni1 O1 C1 -117.3(3) 2_557 .
O7 Ni1 O1 C1 145(3) 2_656 .
O7 Ni1 O1 C1 -25.0(3) . .
O3 Ni1 O1 C1 54.9(3) 2_667 .
O8 Ni1 O1 C1 151.1(3) . .
O7 Ni2 O2 C1 60.1(3) . .
O6 Ni2 O2 C1 -127.6(4) 1_654 .
O10 Ni2 O2 C1 -117.4(3) . .
O9 Ni2 O2 C1 150.2(3) . .
O3 Ni2 O2 C1 -20.4(3) 2_667 .
O2 Ni2 O7 Ni1 -171.49(12) . 2_656
O6 Ni2 O7 Ni1 10.39(14) 1_654 2_656
O10 Ni2 O7 Ni1 -125.6(15) . 2_656
O9 Ni2 O7 Ni1 102.96(12) . 2_656
O3 Ni2 O7 Ni1 -80.37(12) 2_667 2_656
O2 Ni2 O7 Ni1 -67.12(10) . .
O6 Ni2 O7 Ni1 114.76(9) 1_654 .
O10 Ni2 O7 Ni1 -21.2(15) . .
O9 Ni2 O7 Ni1 -152.67(9) . .
O3 Ni2 O7 Ni1 23.99(8) 2_667 .
O5 Ni1 O7 Ni2 138.70(9) 2_557 .
O7 Ni1 O7 Ni2 -122.44(12) 2_656 .
O3 Ni1 O7 Ni2 -24.86(9) 2_667 .
O8 Ni1 O7 Ni2 -91.1(8) . .
O1 Ni1 O7 Ni2 57.27(10) . .
O5 Ni1 O7 Ni1 -98.86(9) 2_557 2_656
O7 Ni1 O7 Ni1 0.0 2_656 2_656
O3 Ni1 O7 Ni1 97.58(9) 2_667 2_656
O8 Ni1 O7 Ni1 31.3(8) . 2_656
O1 Ni1 O7 Ni1 179.70(9) . 2_656
Ni2 O2 C1 O1 -21.0(5) . .
Ni2 O2 C1 C2 159.7(2) . .
Ni1 O1 C1 O2 1.1(5) . .
Ni1 O1 C1 C2 -179.5(2) . .
Ni1 O5 C14 O6 19.9(5) 2_557 .
Ni1 O5 C14 C13 -161.0(2) 2_557 .
Ni2 O6 C14 O5 23.3(5) 1_456 .
Ni2 O6 C14 C13 -155.8(2) 1_456 .
C13 C12 C10 C9 3.5(5) . .
C13 C12 C10 C11 -177.5(3) . .
C8 C9 C10 C12 -0.5(5) . .
C8 C9 C10 C11 -179.5(3) . .
O2 C1 C2 C7 154.7(4) . .
O1 C1 C2 C7 -24.7(5) . .
O2 C1 C2 C3 -24.3(5) . .
O1 C1 C2 C3 156.3(4) . .
C7 C2 C3 C4 2.7(6) . .
C1 C2 C3 C4 -178.3(3) . .
Ni1 O3 C11 O4 -22.7(5) 2_667 .
Ni2 O3 C11 O4 114.2(3) 2_667 .
Ni1 O3 C11 C10 156.3(2) 2_667 .
Ni2 O3 C11 C10 -66.8(4) 2_667 .
C12 C10 C11 O4 -35.1(5) . .
C9 C10 C11 O4 143.9(3) . .
C12 C10 C11 O3 145.8(3) . .
C9 C10 C11 O3 -35.2(4) . .
C10 C9 C8 C15 -2.2(5) . .
C10 C9 C8 C5 176.9(3) . .
C6 C5 C8 C15 -34.9(6) . .
C4 C5 C8 C15 145.0(4) . .
C6 C5 C8 C9 146.0(4) . .
C4 C5 C8 C9 -34.1(5) . .
C9 C8 C15 C13 1.8(5) . .
C5 C8 C15 C13 -177.3(3) . .
C10 C12 C13 C15 -3.8(5) . .
C10 C12 C13 C14 176.1(3) . .
C8 C15 C13 C12 1.1(5) . .
C8 C15 C13 C14 -178.8(3) . .
O5 C14 C13 C12 -154.1(3) . .
O6 C14 C13 C12 25.1(5) . .
O5 C14 C13 C15 25.9(5) . .
O6 C14 C13 C15 -155.0(3) . .
C3 C2 C7 C6 -1.0(6) . .
C1 C2 C7 C6 180.0(4) . .
C2 C7 C6 C5 -0.7(7) . .
C4 C5 C6 C7 0.7(6) . .
C8 C5 C6 C7 -179.4(4) . .
C2 C3 C4 C5 -2.8(6) . .
C6 C5 C4 C3 1.0(6) . .
C8 C5 C4 C3 -178.9(3) . .
