#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104931
loop_
_publ_author_name
'Siegler, Maxime A.'
'Parkin, Sean'
'Angel, Ross J.'
'Brock, Carolyn Pratt'
_publ_section_title
;
 Detailed study of the phase transition in
 [Ni(H₂O)₆](NO₃)₂·(15-crown-5)·H₂O and analysis
 in terms of mean-field theory
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              130
_journal_page_last               143
_journal_paper_doi               10.1107/S010876811100526X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C10 H20 O5, H12 Ni O6 2+, 2(N O3 1-), H2 O'
_chemical_formula_sum            'C10 H34 N2 Ni O18'
_chemical_formula_weight         529.10
_chemical_name_systematic
'hexaaquanickel(II) nitrate (15-crown-5) monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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.
_cell_angle_beta                 106.05(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.150(2)
_cell_length_b                   16.693(4)
_cell_length_c                   8.935(2)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1168.2(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 2006)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16804
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.081(12)
_refine_ls_extinction_coef       0.0020(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0425
_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)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3858
_reflns_number_total             5361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hw5014.cif
_cod_data_source_block           253K_H
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2104931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0631(6) 0.2156(4) 0.0481(6) 0.0793(17) Uani 1 1 d . . .
H1A H -0.0220 0.1828 -0.0232 0.095 Uiso 1 1 calc R . .
H1B H 0.1748 0.2002 0.0392 0.095 Uiso 1 1 calc R . .
C2 C 0.0316(5) 0.3002(4) 0.0084(4) 0.0729(14) Uani 1 1 d . . .
H2A H -0.0002 0.3067 -0.1038 0.087 Uiso 1 1 calc R . .
H2B H -0.0619 0.3194 0.0463 0.087 Uiso 1 1 calc R . .
C3 C 0.1507(7) 0.4304(3) 0.0711(6) 0.0867(18) Uani 1 1 d . . .
H3A H 0.0746 0.4449 -0.0294 0.104 Uiso 1 1 calc R . .
H3B H 0.2585 0.4577 0.0824 0.104 Uiso 1 1 calc R . .
C4 C 0.0753(7) 0.4575(3) 0.1964(7) 0.0798(18) Uani 1 1 d . . .
H4A H 0.0619 0.5153 0.1926 0.096 Uiso 1 1 calc R . .
H4B H -0.0363 0.4334 0.1822 0.096 Uiso 1 1 calc R . .
C5 C 0.1345(8) 0.4675(3) 0.4683(9) 0.086(2) Uani 1 1 d . . .
H5A H 0.0121 0.4621 0.4507 0.104 Uiso 1 1 calc R . .
H5B H 0.1631 0.5240 0.4793 0.104 Uiso 1 1 calc R . .
C6 C 0.2241(7) 0.4245(4) 0.6093(7) 0.087(2) Uani 1 1 d . . .
H6A H 0.3447 0.4212 0.6160 0.105 Uiso 1 1 calc R . .
H6B H 0.2120 0.4531 0.7002 0.105 Uiso 1 1 calc R . .
C7 C 0.2556(5) 0.2897(6) 0.7097(4) 0.0909(19) Uani 1 1 d . . .
H7A H 0.2535 0.3011 0.8156 0.109 Uiso 1 1 calc R . .
H7B H 0.3729 0.2923 0.7049 0.109 Uiso 1 1 calc R . .
C8 C 0.1832(7) 0.2086(4) 0.6621(6) 0.0859(18) Uani 1 1 d . . .
H8A H 0.2384 0.1692 0.7393 0.103 Uiso 1 1 calc R . .
H8B H 0.0618 0.2082 0.6528 0.103 Uiso 1 1 calc R . .
C9 C 0.1102(7) 0.1264(3) 0.4327(9) 0.087(2) Uani 1 1 d . . .
H9A H -0.0080 0.1326 0.4330 0.104 Uiso 1 1 calc R . .
H9B H 0.1514 0.0753 0.4802 0.104 Uiso 1 1 calc R . .
C10 C 0.1246(7) 0.1294(3) 0.2711(9) 0.0807(19) Uani 1 1 d . . .
H10A H 0.2434 0.1257 0.2711 0.097 Uiso 1 1 calc R . .
H10B H 0.0626 0.0851 0.2109 0.097 Uiso 1 1 calc R . .
O1 O 0.0546(4) 0.20313(18) 0.2058(4) 0.0579(8) Uani 1 1 d . . .
O2 O 0.1788(3) 0.3448(2) 0.0757(3) 0.0604(8) Uani 1 1 d . . .
O3 O 0.1842(4) 0.43458(18) 0.3397(4) 0.0593(8) Uani 1 1 d . . .
O4 O 0.1543(4) 0.3459(2) 0.6058(4) 0.0631(8) Uani 1 1 d . . .
O5 O 0.2121(4) 0.19067(18) 0.5179(4) 0.0608(8) Uani 1 1 d . . .
Ni1 Ni 0.64362(5) 0.29748(2) 0.38612(4) 0.02757(12) Uani 1 1 d . . .
O6 O 0.4007(2) 0.2998(2) 0.4073(2) 0.0383(5) Uani 1 1 d D . .
H6C H 0.334(4) 0.3368(14) 0.376(4) 0.058 Uiso 1 1 d D . .
H6D H 0.342(4) 0.2622(14) 0.419(5) 0.058 Uiso 1 1 d D . .
O7 O 0.8810(2) 0.30423(17) 0.3529(2) 0.0328(5) Uani 1 1 d D . .
H7C H 0.956(3) 0.3199(18) 0.428(3) 0.049 Uiso 1 1 d D . .
H7D H 0.924(4) 0.2682(16) 0.314(4) 0.049 Uiso 1 1 d D . .
O8 O 0.5397(3) 0.32442(16) 0.1560(3) 0.0427(7) Uani 1 1 d D . .
H8C H 0.4360(13) 0.325(2) 0.127(4) 0.064 Uiso 1 1 d D . .
H8D H 0.572(4) 0.3588(18) 0.106(4) 0.064 Uiso 1 1 d D . .
O9 O 0.6780(3) 0.41552(13) 0.4544(3) 0.0403(6) Uani 1 1 d D . .
H9C H 0.629(5) 0.446(2) 0.387(3) 0.060 Uiso 1 1 d D . .
H9D H 0.649(5) 0.426(2) 0.532(2) 0.060 Uiso 1 1 d D . .
O10 O 0.7400(3) 0.26663(15) 0.6170(3) 0.0370(6) Uani 1 1 d D . .
H10C H 0.730(5) 0.2996(14) 0.682(3) 0.056 Uiso 1 1 d D . .
H10D H 0.720(5) 0.2232(10) 0.652(4) 0.056 Uiso 1 1 d D . .
O11 O 0.6319(4) 0.17816(14) 0.3334(3) 0.0428(6) Uani 1 1 d D . .
H11C H 0.606(6) 0.151(2) 0.400(3) 0.064 Uiso 1 1 d D . .
H11D H 0.594(5) 0.155(2) 0.251(2) 0.064 Uiso 1 1 d D . .
N1 N 0.6574(4) 0.4267(2) 0.8614(3) 0.0455(8) Uani 1 1 d . . .
O12 O 0.6559(4) 0.35316(19) 0.8494(3) 0.0612(8) Uani 1 1 d . . .
O13 O 0.6264(5) 0.4551(2) 0.9788(4) 0.0787(11) Uani 1 1 d . . .
O14 O 0.6804(6) 0.4679(2) 0.7579(4) 0.1006(16) Uani 1 1 d . . .
N2 N 0.5493(4) 0.08220(19) 0.6780(4) 0.0458(8) Uani 1 1 d . . .
O15 O 0.5306(4) 0.07482(15) 0.5354(3) 0.0498(7) Uani 1 1 d . . .
O16 O 0.4710(4) 0.03673(15) 0.7439(3) 0.0581(8) Uani 1 1 d . . .
O17 O 0.6416(5) 0.1349(2) 0.7546(4) 0.0781(12) Uani 1 1 d . . .
H18C H 0.550(7) 0.124(3) -0.013(7) 0.117 Uiso 1 1 d D . .
H18D H 0.445(7) 0.0765(16) 0.031(6) 0.117 Uiso 1 1 d D . .
O18 O 0.4877(9) 0.1213(3) 0.0454(6) 0.0725(17) Uani 0.678(7) 1 d PD A 1
O18' O 0.6115(19) 0.0952(7) 0.0785(13) 0.0725(17) Uani 0.322(7) 1 d P 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'
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 C1 C2 108.8(4) . . no
O1 C1 H1A 109.9 . . no
C2 C1 H1A 109.9 . . no
O1 C1 H1B 109.9 . . no
C2 C1 H1B 109.9 . . no
H1A C1 H1B 108.3 . . no
O2 C2 C1 109.8(4) . . no
O2 C2 H2A 109.7 . . no
C1 C2 H2A 109.7 . . no
O2 C2 H2B 109.7 . . no
C1 C2 H2B 109.7 . . no
H2A C2 H2B 108.2 . . no
O2 C3 C4 112.0(4) . . no
O2 C3 H3A 109.2 . . no
C4 C3 H3A 109.2 . . no
O2 C3 H3B 109.2 . . no
C4 C3 H3B 109.2 . . no
H3A C3 H3B 107.9 . . no
O3 C4 C3 108.5(4) . . no
O3 C4 H4A 110.0 . . no
C3 C4 H4A 110.0 . . no
O3 C4 H4B 110.0 . . no
C3 C4 H4B 110.0 . . no
H4A C4 H4B 108.4 . . no
O3 C5 C6 108.6(4) . . no
O3 C5 H5A 110.0 . . no
C6 C5 H5A 110.0 . . no
O3 C5 H5B 110.0 . . no
C6 C5 H5B 110.0 . . no
H5A C5 H5B 108.3 . . no
O4 C6 C5 109.4(4) . . no
O4 C6 H6A 109.8 . . no
C5 C6 H6A 109.8 . . no
O4 C6 H6B 109.8 . . no
C5 C6 H6B 109.8 . . no
H6A C6 H6B 108.2 . . no
O4 C7 C8 107.6(4) . . no
O4 C7 H7A 110.2 . . no
C8 C7 H7A 110.2 . . no
O4 C7 H7B 110.2 . . no
C8 C7 H7B 110.2 . . no
H7A C7 H7B 108.5 . . no
O5 C8 C7 107.6(4) . . no
O5 C8 H8A 110.2 . . no
C7 C8 H8A 110.2 . . no
O5 C8 H8B 110.2 . . no
C7 C8 H8B 110.2 . . no
H8A C8 H8B 108.5 . . no
O5 C9 C10 107.5(4) . . no
O5 C9 H9A 110.2 . . no
C10 C9 H9A 110.2 . . no
O5 C9 H9B 110.2 . . no
C10 C9 H9B 110.2 . . no
H9A C9 H9B 108.5 . . no
O1 C10 C9 107.5(4) . . no
O1 C10 H10A 110.2 . . no
C9 C10 H10A 110.2 . . no
O1 C10 H10B 110.2 . . no
C9 C10 H10B 110.2 . . no
H10A C10 H10B 108.5 . . no
C10 O1 C1 113.9(4) . . no
C2 O2 C3 113.8(4) . . no
C4 O3 C5 112.5(4) . . no
C7 O4 C6 116.0(5) . . no
C8 O5 C9 115.2(5) . . no
O7 Ni1 O6 174.84(13) . . no
O7 Ni1 O11 90.34(12) . . no
O6 Ni1 O11 93.15(13) . . no
O7 Ni1 O8 89.26(9) . . no
O6 Ni1 O8 86.93(9) . . no
O11 Ni1 O8 90.14(11) . . no
O7 Ni1 O9 86.19(11) . . no
O6 Ni1 O9 90.61(12) . . no
O11 Ni1 O9 174.46(12) . . no
O8 Ni1 O9 94.13(11) . . no
O7 Ni1 O10 92.59(10) . . no
O6 Ni1 O10 91.32(10) . . no
O11 Ni1 O10 88.16(11) . . no
O8 Ni1 O10 177.49(11) . . no
O9 Ni1 O10 87.69(10) . . no
Ni1 O6 H6C 123(3) . . no
Ni1 O6 H6D 128(3) . . no
H6C O6 H6D 105.7(16) . . no
Ni1 O7 H7C 115(2) . . no
Ni1 O7 H7D 124(2) . . no
H7C O7 H7D 105.5(16) . . no
Ni1 O8 H8C 116(3) . . no
Ni1 O8 H8D 127(3) . . no
H8C O8 H8D 106.3(16) . . no
Ni1 O9 H9C 113(3) . . no
Ni1 O9 H9D 115(3) . . no
H9C O9 H9D 107.3(17) . . no
Ni1 O10 H10C 117(3) . . no
Ni1 O10 H10D 122(3) . . no
H10C O10 H10D 104.8(16) . . no
Ni1 O11 H11C 112(3) . . no
Ni1 O11 H11D 131(3) . . no
H11C O11 H11D 106.6(17) . . no
O14 N1 O12 120.0(4) . . no
O14 N1 O13 122.8(4) . . no
O12 N1 O13 117.1(3) . . no
O17 N2 O16 119.2(3) . . no
O17 N2 O15 121.3(3) . . no
O16 N2 O15 119.4(3) . . no
H18C O18 H18D 105.2(15) . . no
H18C O18' H18D 67(3) . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.445(6) . no
C1 C2 1.462(8) . no
C1 H1A 0.9700 . no
C1 H1B 0.9700 . no
C2 O2 1.398(6) . no
C2 H2A 0.9700 . no
C2 H2B 0.9700 . no
C3 O2 1.446(6) . no
C3 C4 1.489(7) . no
C3 H3A 0.9700 . no
C3 H3B 0.9700 . no
C4 O3 1.395(6) . no
C4 H4A 0.9700 . no
C4 H4B 0.9700 . no
C5 O3 1.429(7) . no
C5 C6 1.458(8) . no
C5 H5A 0.9700 . no
C5 H5B 0.9700 . no
C6 O4 1.428(7) . no
C6 H6A 0.9700 . no
C6 H6B 0.9700 . no
C7 O4 1.414(7) . no
C7 C8 1.490(9) . no
C7 H7A 0.9700 . no
C7 H7B 0.9700 . no
C8 O5 1.405(6) . no
C8 H8A 0.9700 . no
C8 H8B 0.9700 . no
C9 O5 1.439(7) . no
C9 C10 1.481(9) . no
C9 H9A 0.9700 . no
C9 H9B 0.9700 . no
C10 O1 1.413(6) . no
C10 H10A 0.9700 . no
C10 H10B 0.9700 . no
Ni1 O7 2.040(2) . no
Ni1 O6 2.041(2) . no
Ni1 O11 2.043(2) . no
Ni1 O8 2.046(2) . no
Ni1 O9 2.059(2) . no
Ni1 O10 2.060(2) . no
O6 H6C 0.817(10) . no
O6 H6D 0.810(10) . no
O7 H7C 0.815(10) . no
O7 H7D 0.819(10) . no
O8 H8C 0.813(10) . no
O8 H8D 0.814(10) . no
O9 H9C 0.811(10) . no
O9 H9D 0.813(10) . no
O10 H10C 0.820(10) . no
O10 H10D 0.823(10) . no
O11 H11C 0.814(10) . no
O11 H11D 0.816(10) . no
N1 O14 1.208(4) . no
N1 O12 1.232(4) . no
N1 O13 1.239(4) . no
N2 O17 1.234(4) . no
N2 O16 1.239(4) . no
N2 O15 1.247(4) . no
O18 H18C 0.821(7) . no
O18 H18D 0.820(7) . no
O18' H18C 0.96(7) . no
O18' H18D 1.34(5) . no
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
O6 H6C O3 0.817(10) 2.012(12) 2.820(4) 170(4) .
O6 H6D O5 0.810(10) 1.964(18) 2.737(4) 159(4) .
O7 H7C O4 0.815(10) 1.976(12) 2.787(4) 173(3) 1_655
O7 H7D O1 0.819(10) 1.955(14) 2.758(4) 166(4) 1_655
O8 H8C O2 0.813(10) 2.044(13) 2.848(4) 170(4) .
O8 H8D O13 0.814(10) 2.086(12) 2.895(4) 172(4) 1_554
O9 H9C O16 0.811(10) 1.942(14) 2.742(4) 168(4) 2_656
O9 H9D O14 0.813(10) 2.081(19) 2.845(4) 156(4) .
O10 H10C O12 0.820(10) 1.974(16) 2.767(4) 162(3) .
O10 H10D O17 0.823(10) 1.935(14) 2.745(4) 167(3) .
O11 H11C O15 0.814(10) 1.975(13) 2.783(4) 172(4) .
O11 H11D O18 0.816(10) 1.884(13) 2.689(5) 169(4) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 78.0(4) . . . . no
O2 C3 C4 O3 57.6(6) . . . . no
O3 C5 C6 O4 -71.9(5) . . . . no
O4 C7 C8 O5 68.3(4) . . . . no
O5 C9 C10 O1 -63.0(6) . . . . no
C9 C10 O1 C1 178.7(4) . . . . no
C2 C1 O1 C10 -164.7(4) . . . . no
C1 C2 O2 C3 -167.7(4) . . . . no
C4 C3 O2 C2 79.9(5) . . . . no
C3 C4 O3 C5 172.0(4) . . . . no
C6 C5 O3 C4 165.0(4) . . . . no
C8 C7 O4 C6 -166.4(4) . . . . no
C5 C6 O4 C7 162.9(4) . . . . no
C7 C8 O5 C9 -162.9(4) . . . . no
C10 C9 O5 C8 166.0(5) . . . . no
