#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:08:15 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701513.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_7701513
loop_
_publ_author_name
'Mayans, Julia'
'Athanasopoulou, Angeliki A.'
'Pham, Amy Trinh'
'Font-Bardia, Mercè'
'Mazarakioti, Eleni C.'
'Pilkington, Melanie'
'Stamatatos, Theocharis C.'
'Escuer, Albert'
_publ_section_title
;
 {Ni₄} Cubanes from enantiomerically pure
 2-(1-hydroxyethyl)pyridine ligands: supramolecular chirality.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10427
_journal_page_last               10434
_journal_paper_doi               10.1039/c9dt01026b
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C36 H44 N4 Ni4 O12), H2 O, 5(C H3 O)'
_chemical_formula_sum            'C77 H109 N8 Ni8 O30'
_chemical_formula_weight         2096.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-12 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.9664(10)
_cell_length_b                   13.8139(11)
_cell_length_c                   14.2301(12)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.66
_cell_volume                     2352.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_min         2.224
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prism
_exptl_crystal_F_000             1091
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diethylether'
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.263
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7236
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+4.3835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                6981
_reflns_number_total             7236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01026b2.cif
_cod_data_source_block           mo_i06sb173_0m_a_aa
_cod_database_code               7701513
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59058(4) 0.58375(3) 0.39565(3) 0.01090(10) Uani 1 1 d . . . . .
Ni2 Ni 0.58475(5) 0.40845(4) 0.25728(4) 0.01619(12) Uani 1 1 d . . . . .
O1 O 0.5808(3) 0.43645(18) 0.39857(19) 0.0134(3) Uani 1 1 d . . . . .
O2 O 0.5854(3) 0.56090(18) 0.25312(19) 0.0134(3) Uani 1 1 d . . . . .
O4 O 0.4307(3) 0.7355(2) 0.2834(2) 0.0201(6) Uani 1 1 d . . . . .
O3 O 0.5627(3) 0.7299(2) 0.3977(2) 0.0193(6) Uani 1 1 d . . . . .
O6 O 0.6296(3) 0.3826(3) 0.1161(3) 0.0310(8) Uani 1 1 d . . . . .
O5 O 0.7554(3) 0.3861(2) 0.2263(2) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.6199(3) 0.5602(2) 0.5363(2) 0.0120(6) Uani 1 1 d . . . . .
N2 N 0.7565(3) 0.6084(2) 0.3608(2) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.6260(4) 0.6273(3) 0.6047(3) 0.0203(8) Uani 1 1 d . . . . .
H1 H 0.607081 0.690915 0.590300 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6583(6) 0.6064(4) 0.6937(4) 0.0365(13) Uani 1 1 d . . . . .
H2 H 0.663432 0.654887 0.738788 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6839(6) 0.5101(5) 0.7163(4) 0.0443(16) Uani 1 1 d . . . . .
H3 H 0.706921 0.493634 0.776700 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6742(5) 0.4387(4) 0.6461(3) 0.0288(11) Uani 1 1 d . . . . .
H4 H 0.687660 0.373888 0.659757 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6441(3) 0.4673(3) 0.5561(3) 0.0147(7) Uani 1 1 d . . . . .
C6 C 0.6390(4) 0.3952(3) 0.4760(3) 0.0157(8) Uani 1 1 d . . . . .
H6 H 0.596533 0.338700 0.497613 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7541(4) 0.3616(3) 0.4495(3) 0.0200(8) Uani 1 1 d . . . . .
H7A H 0.749500 0.319174 0.396281 0.030 Uiso 1 1 calc R U . . .
H7B H 0.786999 0.327684 0.501514 0.030 Uiso 1 1 calc R U . . .
H7C H 0.799522 0.416633 0.433914 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8422(4) 0.6217(3) 0.4204(3) 0.0214(9) Uani 1 1 d . . . . .
H8 H 0.827661 0.621788 0.484569 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9500(4) 0.6353(4) 0.3909(4) 0.0250(9) Uani 1 1 d . . . . .
H9 H 1.007105 0.645445 0.434160 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9728(5) 0.6337(4) 0.2934(4) 0.0303(11) Uani 1 1 d . . . . .
H10 H 1.045446 0.639303 0.270810 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8840(4) 0.6235(4) 0.2334(4) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.895925 0.625967 0.168828 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7771(4) 0.6096(3) 0.2673(3) 0.0183(8) Uani 1 1 d . . . . .
C13 C 0.6762(4) 0.6035(3) 0.2044(3) 0.0206(9) Uani 1 1 d . . . . .
H13 H 0.695481 0.559923 0.152467 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6512(5) 0.7023(4) 0.1615(4) 0.0347(13) Uani 1 1 d . . . . .
H14A H 0.708915 0.718918 0.117481 0.052 Uiso 1 1 calc R U . . .
H14B H 0.648474 0.750182 0.210390 0.052 Uiso 1 1 calc R U . . .
H14C H 0.580527 0.700163 0.129680 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4972(4) 0.7735(3) 0.3424(3) 0.0203(8) Uani 1 1 d . . . . .
C16 C 0.4960(5) 0.8830(3) 0.3467(4) 0.0291(11) Uani 1 1 d . . . . .
H16A H 0.554839 0.908237 0.307918 0.044 Uiso 1 1 calc R U . . .
H16B H 0.507045 0.903623 0.410393 0.044 Uiso 1 1 calc R U . . .
H16C H 0.425313 0.906462 0.324340 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7310(5) 0.3751(4) 0.1411(4) 0.0282(11) Uani 1 1 d . . . . .
C18 C 0.8189(6) 0.3553(6) 0.0688(5) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.786656 0.360114 0.007146 0.081 Uiso 1 1 calc R U . . .
H18B H 0.848266 0.291324 0.077807 0.081 Uiso 1 1 calc R U . . .
H18C H 0.878019 0.401804 0.074940 0.081 Uiso 1 1 calc R U . . .
C1W C 0.550(2) 0.3555(18) -0.1161(17) 0.088(8) Uani 0.5 1 d D . P A 1
H1WA H 0.573386 0.339871 -0.178796 0.132 Uiso 0.5 1 calc R U P A 1
H1WB H 0.478653 0.387417 -0.118297 0.132 Uiso 0.5 1 calc R U P A 1
H1WC H 0.543462 0.297061 -0.079921 0.132 Uiso 0.5 1 calc R U P A 1
O1W O 0.6307(10) 0.4184(11) -0.0731(8) 0.067(2) Uani 0.5 1 d D . P A 1
O1W' O 0.5658(10) 0.2922(10) -0.0421(9) 0.067(2) Uani 0.5 1 d D . P B 2
C1W' C 0.508(2) 0.3727(17) -0.0853(18) 0.088(8) Uani 0.5 1 d D . P B 2
H1WD H 0.492260 0.421097 -0.038608 0.132 Uiso 0.5 1 calc R U P B 2
H1WE H 0.438436 0.350226 -0.111784 0.132 Uiso 0.5 1 calc R U P B 2
H1WF H 0.553198 0.399970 -0.133949 0.132 Uiso 0.5 1 calc R U P B 2
C2W C 0.918(3) 0.619(3) 0.926(3) 0.088(8) Uani 0.25 1 d D . P C 3
H2WA H 0.960(12) 0.664(6) 0.936(14) 0.132 Uiso 0.25 1 d D U P D 3
H2WB H 0.894(5) 0.602(18) 0.976(6) 0.132 Uiso 0.25 1 d D U P E 3
H2WC H 0.955(13) 0.575(12) 0.906(9) 0.132 Uiso 0.25 1 d D U P F 3
O2W O 0.829(2) 0.645(2) 0.8624(17) 0.067(2) Uani 0.25 1 d D . P C 3
O2W' O 0.871(2) 0.623(3) 0.939(2) 0.067(2) Uani 0.25 1 d . . P G 4
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'
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
O1 Ni1 O3 167.19(12) . .
O1 Ni1 O2 82.24(11) . .
O3 Ni1 O2 99.27(12) . .
O1 Ni1 N1 80.33(12) . .
O3 Ni1 N1 99.77(13) . .
O2 Ni1 N1 160.29(12) . .
O1 Ni1 O1 78.96(13) . 2_665
O3 Ni1 O1 88.35(12) . 2_665
O2 Ni1 O1 88.24(12) . 2_665
N1 Ni1 O1 97.35(12) . 2_665
O1 Ni1 N2 102.89(13) . .
O3 Ni1 N2 89.87(13) . .
O2 Ni1 N2 79.51(13) . .
N1 Ni1 N2 95.47(14) . .
O1 Ni1 N2 167.17(13) 2_665 .
O1 Ni1 Ni2 90.55(8) . 2_665
O3 Ni1 Ni2 81.62(10) . 2_665
O2 Ni1 Ni2 46.24(9) . 2_665
N1 Ni1 Ni2 142.67(9) . 2_665
O1 Ni1 Ni2 45.32(8) 2_665 2_665
N2 Ni1 Ni2 121.86(10) . 2_665
O4 Ni2 O1 90.18(12) 2_665 .
O4 Ni2 O2 96.61(12) 2_665 2_665
O1 Ni2 O2 88.12(12) . 2_665
O4 Ni2 O2 169.72(13) 2_665 .
O1 Ni2 O2 80.73(10) . .
O2 Ni2 O2 78.43(12) 2_665 .
O4 Ni2 O6 91.81(14) 2_665 .
O1 Ni2 O6 166.55(14) . .
O2 Ni2 O6 104.85(13) 2_665 .
O2 Ni2 O6 98.15(14) . .
O4 Ni2 O5 89.05(13) 2_665 .
O1 Ni2 O5 104.74(13) . .
O2 Ni2 O5 165.97(12) 2_665 .
O2 Ni2 O5 97.85(13) . .
O6 Ni2 O5 62.00(14) . .
O4 Ni2 C17 90.25(16) 2_665 .
O1 Ni2 C17 135.57(16) . .
O2 Ni2 C17 135.86(15) 2_665 .
O2 Ni2 C17 99.59(15) . .
O6 Ni2 C17 31.15(16) . .
O5 Ni2 C17 30.85(15) . .
O4 Ni2 Ni1 81.08(10) 2_665 2_665
O1 Ni2 Ni1 45.97(9) . 2_665
O2 Ni2 Ni1 45.47(8) 2_665 2_665
O2 Ni2 Ni1 89.11(9) . 2_665
O6 Ni2 Ni1 147.44(11) . 2_665
O5 Ni2 Ni1 148.51(10) . 2_665
C17 Ni2 Ni1 171.29(13) . 2_665
C6 O1 Ni1 112.8(2) . .
C6 O1 Ni2 132.4(2) . .
Ni1 O1 Ni2 99.62(12) . .
C6 O1 Ni1 116.5(2) . 2_665
Ni1 O1 Ni1 100.99(13) . 2_665
Ni2 O1 Ni1 88.71(11) . 2_665
C13 O2 Ni1 113.4(3) . .
C13 O2 Ni2 132.8(3) . 2_665
Ni1 O2 Ni2 88.29(12) . 2_665
C13 O2 Ni2 115.6(3) . .
Ni1 O2 Ni2 97.24(11) . .
Ni2 O2 Ni2 101.48(12) 2_665 .
C15 O4 Ni2 125.6(3) . 2_665
C15 O3 Ni1 124.2(3) . .
C17 O6 Ni2 89.4(3) . .
C17 O5 Ni2 89.7(3) . .
C5 N1 C1 119.6(4) . .
C5 N1 Ni1 113.0(3) . .
C1 N1 Ni1 127.1(3) . .
C8 N2 C12 118.7(4) . .
C8 N2 Ni1 127.0(3) . .
C12 N2 Ni1 114.3(3) . .
N1 C1 C2 122.9(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.7(5) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 118.9(5) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 118.4(5) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 121.4(4) . .
N1 C5 C6 117.5(3) . .
C4 C5 C6 121.1(4) . .
O1 C6 C7 112.2(4) . .
O1 C6 C5 109.8(3) . .
C7 C6 C5 110.7(3) . .
O1 C6 H6 108.0 . .
C7 C6 H6 108.0 . .
C5 C6 H6 108.0 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 123.0(5) . .
N2 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C8 C9 C10 118.7(5) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 117.6(5) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C10 C11 C12 121.0(5) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
N2 C12 C11 120.9(4) . .
N2 C12 C13 116.0(4) . .
C11 C12 C13 122.9(4) . .
O2 C13 C12 110.3(4) . .
O2 C13 C14 114.6(4) . .
C12 C13 C14 110.2(4) . .
O2 C13 H13 107.1 . .
C12 C13 H13 107.1 . .
C14 C13 H13 107.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 O4 127.1(4) . .
O3 C15 C16 117.2(4) . .
O4 C15 C16 115.7(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 O6 118.9(5) . .
O5 C17 C18 121.5(5) . .
O6 C17 C18 119.6(5) . .
O5 C17 Ni2 59.5(3) . .
O6 C17 Ni2 59.4(3) . .
C18 C17 Ni2 179.0(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1W C1W H1WA 109.5 . .
O1W C1W H1WB 109.5 . .
H1WA C1W H1WB 109.5 . .
O1W C1W H1WC 109.5 . .
H1WA C1W H1WC 109.5 . .
H1WB C1W H1WC 109.5 . .
O1W' C1W' H1WD 109.5 . .
O1W' C1W' H1WE 109.5 . .
H1WD C1W' H1WE 109.5 . .
O1W' C1W' H1WF 109.5 . .
H1WD C1W' H1WF 109.5 . .
H1WE C1W' H1WF 109.5 . .
O2W C2W H2WA 112(2) . .
O2W C2W H2WB 112(2) . .
H2WA C2W H2WB 107(2) . .
O2W C2W H2WC 112(2) . .
H2WA C2W H2WC 107(2) . .
H2WB C2W H2WC 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.039(3) .
Ni1 O3 2.047(3) .
Ni1 O2 2.054(3) .
Ni1 N1 2.058(3) .
Ni1 O1 2.071(3) 2_665
Ni1 N2 2.075(4) .
Ni1 Ni2 2.8794(8) 2_665
Ni2 O4 2.031(3) 2_665
Ni2 O1 2.048(3) .
Ni2 O2 2.081(3) 2_665
Ni2 O2 2.107(3) .
Ni2 O6 2.110(4) .
Ni2 O5 2.111(4) .
Ni2 C17 2.451(6) .
O1 C6 1.422(5) .
O2 C13 1.417(5) .
O4 C15 1.270(6) .
O3 C15 1.263(6) .
O6 C17 1.268(7) .
O5 C17 1.257(6) .
N1 C5 1.345(5) .
N1 C1 1.347(5) .
N2 C8 1.343(6) .
N2 C12 1.353(6) .
C1 C2 1.354(7) .
C1 H1 0.9300 .
C2 C3 1.403(9) .
C2 H2 0.9300 .
C3 C4 1.409(8) .
C3 H3 0.9300 .
C4 C5 1.388(6) .
C4 H4 0.9300 .
C5 C6 1.516(6) .
C6 C7 1.502(6) .
C6 H6 0.9800 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.369(6) .
C8 H8 0.9300 .
C9 C10 1.414(8) .
C9 H9 0.9300 .
C10 C11 1.371(8) .
C10 H10 0.9300 .
C11 C12 1.381(6) .
C11 H11 0.9300 .
C12 C13 1.505(7) .
C13 C14 1.525(7) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.514(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.496(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C1W O1W 1.438(13) .
C1W H1WA 0.9600 .
C1W H1WB 0.9600 .
C1W H1WC 0.9600 .
O1W' C1W' 1.449(13) .
C1W' H1WD 0.9600 .
C1W' H1WE 0.9600 .
C1W' H1WF 0.9600 .
C2W O2W 1.45(2) .
C2W H2WA 0.805(14) .
C2W H2WB 0.806(14) .
C2W H2WC 0.805(14) .
