#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222365.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_2222365
loop_
_publ_author_name
'Li, Zhen-Fang'
'Zhang, Bi-Song'
'Wu, Chang-Sheng'
_publ_section_title
;
 Bis[bis(1,10-phenanthroline-κ²N,N')copper(I)]
 μ₆-oxido-dodecakis-μ₂-oxido-hexaoxidohexatungsten(VI)
;
_journal_coeditor_code           HY2197
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m741
_journal_page_last               m742
_journal_paper_doi               10.1107/S1600536809020170
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C12 H8 N2)2]2 [W6 O19]'
_chemical_formula_moiety         '2(C24 H16 Cu1 N4 +), W6 O19 2-'
_chemical_formula_sum            'C48 H32 Cu2 N8 O19 W6'
_chemical_formula_weight         2255.00
_chemical_name_systematic
;
Bis[bis(1,10-phenanthroline-κ²N,N')copper(I)]
μ₆-oxido-dodecakis-μ₂-oxido-hexaoxidohexatungsten(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                108.603(3)
_cell_angle_beta                 102.151(3)
_cell_angle_gamma                100.694(3)
_cell_formula_units_Z            1
_cell_length_a                   10.364(2)
_cell_length_b                   11.772(2)
_cell_length_c                   11.899(2)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.90
_cell_volume                     1294.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7111
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    14.166
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.722
_refine_diff_density_min         -4.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0592
_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)+(0.1032P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3737
_reflns_number_total             4932
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2197.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1294.0(4)
_cod_database_code               2222365
_cod_database_fobs_code          2222365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.3440(2) 0.17655(17) 0.7772(2) 0.0595(5) Uani d . 1 . .
W W1 0.99864(5) 0.40295(4) 0.64114(5) 0.03513(18) Uani d . 1 . .
W W2 0.79637(5) 0.54681(4) 0.52487(5) 0.03706(19) Uani d . 1 . .
W W3 1.12578(5) 0.68912(4) 0.66080(5) 0.03581(18) Uani d . 1 . .
O O1 0.8370(8) 0.4620(8) 0.6363(8) 0.0341(19) Uani d . 1 . .
O O2 0.6510(10) 0.5825(9) 0.5417(12) 0.059(3) Uani d . 1 . .
O O3 0.8394(10) 0.6130(8) 0.4065(11) 0.050(3) Uani d . 1 . .
O O4 0.9960(11) 0.3340(9) 0.7445(10) 0.051(3) Uani d . 1 . .
O O5 1.2619(9) 0.6145(8) 0.6099(10) 0.045(2) Uani d . 1 . .
O O6 0.9382(9) 0.6879(8) 0.6456(9) 0.041(2) Uani d . 1 . .
O O7 1.2177(11) 0.8247(9) 0.7782(11) 0.061(3) Uani d . 1 . .
O O8 1.1010(8) 0.7305(7) 0.5155(8) 0.035(2) Uani d . 1 . .
O O9 1.0969(9) 0.5744(8) 0.7415(9) 0.039(2) Uani d . 1 . .
O O10 1.0000 0.5000 0.5000 0.031(3) Uani d S 1 . .
N N1 0.2642(13) 0.0765(10) 0.5929(13) 0.048(3) Uani d . 1 . .
N N2 0.4498(12) 0.0484(10) 0.7689(11) 0.044(3) Uani d . 1 . .
N N3 0.2306(12) 0.2179(10) 0.8990(12) 0.047(3) Uani d . 1 . .
N N4 0.3947(12) 0.3613(10) 0.8196(10) 0.042(3) Uani d . 1 . .
C C1 0.178(2) 0.0906(14) 0.504(2) 0.068(5) Uani d . 1 . .
H H1 0.1385 0.1560 0.5268 0.082 Uiso calc R 1 . .
C C2 0.142(2) 0.0199(17) 0.385(2) 0.080(6) Uani d . 1 . .
H H2 0.0773 0.0344 0.3278 0.096 Uiso calc R 1 . .
C C3 0.2024(16) -0.0766(14) 0.3453(16) 0.056(4) Uani d . 1 . .
H H3 0.1787 -0.1268 0.2618 0.068 Uiso calc R 1 . .
C C4 0.2968(15) -0.0962(12) 0.4310(14) 0.044(3) Uani d . 1 . .
C C5 0.3614(17) -0.1966(13) 0.4029(16) 0.054(4) Uani d . 1 . .
H H5 0.3440 -0.2488 0.3208 0.065 Uiso calc R 1 . .
C C6 0.4458(16) -0.2159(13) 0.4929(15) 0.050(4) Uani d . 1 . .
H H6 0.4824 -0.2835 0.4724 0.060 Uiso calc R 1 . .
C C7 0.4805(13) -0.1353(11) 0.6187(14) 0.039(3) Uani d . 1 . .
C C8 0.5707(16) -0.1458(14) 0.7184(18) 0.058(4) Uani d . 1 . .
H H8 0.6135 -0.2095 0.7022 0.069 Uiso calc R 1 . .
C C9 0.5981(17) -0.0672(16) 0.8371(18) 0.062(4) Uani d . 1 . .
H H9 0.6565 -0.0772 0.9021 0.075 Uiso calc R 1 . .
C C10 0.5340(17) 0.0312(14) 0.8582(16) 0.055(4) Uani d . 1 . .
H H10 0.5523 0.0865 0.9391 0.066 Uiso calc R 1 . .
C C11 0.4206(14) -0.0325(12) 0.6521(14) 0.043(3) Uani d . 1 . .
C C12 0.3243(13) -0.0200(11) 0.5541(15) 0.044(4) Uani d . 1 . .
C C13 0.1527(18) 0.1470(15) 0.9380(15) 0.057(4) Uani d . 1 . .
H H13 0.1458 0.0622 0.9088 0.069 Uiso calc R 1 . .
C C14 0.082(2) 0.189(2) 1.017(2) 0.081(6) Uani d . 1 . .
H H14 0.0293 0.1342 1.0418 0.097 Uiso calc R 1 . .
C C15 0.0890(16) 0.3146(17) 1.0626(15) 0.059(4) Uani d . 1 . .
H H15 0.0407 0.3452 1.1178 0.071 Uiso calc R 1 . .
C C16 0.1710(13) 0.3947(13) 1.0228(14) 0.044(3) Uani d . 1 . .
C C17 0.1811(16) 0.5272(16) 1.0604(14) 0.058(4) Uani d . 1 . .
H H17 0.1343 0.5636 1.1145 0.069 Uiso calc R 1 . .
C C18 0.2586(16) 0.5961(14) 1.0160(15) 0.058(4) Uani d . 1 . .
H H18 0.2639 0.6805 1.0404 0.069 Uiso calc R 1 . .
C C19 0.3338(14) 0.5465(12) 0.9329(15) 0.046(4) Uani d . 1 . .
C C20 0.4137(14) 0.6171(12) 0.8855(14) 0.048(4) Uani d . 1 . .
H H20 0.4201 0.7015 0.9061 0.058 Uiso calc R 1 . .
C C21 0.4822(15) 0.5605(13) 0.8086(14) 0.048(3) Uani d . 1 . .
H H21 0.5372 0.6056 0.7762 0.057 Uiso calc R 1 . .
C C22 0.4684(16) 0.4334(14) 0.7791(13) 0.047(3) Uani d . 1 . .
H H22 0.5159 0.3967 0.7259 0.056 Uiso calc R 1 . .
C C23 0.3262(14) 0.4188(12) 0.8966(14) 0.040(3) Uani d . 1 . .
C C24 0.2409(14) 0.3435(12) 0.9414(13) 0.040(3) Uani d . 1 . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Cu1 N2 . . 134.8(5) ?
N4 Cu1 N1 . . 113.4(5) ?
N2 Cu1 N1 . . 83.1(5) ?
N4 Cu1 N3 . . 83.3(5) ?
N2 Cu1 N3 . . 122.9(5) ?
N1 Cu1 N3 . . 124.7(5) ?
O4 W1 O3 . 2_766 105.4(5) ?
O4 W1 O1 . . 102.4(4) ?
O3 W1 O1 2_766 . 152.1(4) ?
O4 W1 O9 . . 103.8(5) ?
O3 W1 O9 2_766 . 87.0(4) ?
O1 W1 O9 . . 84.9(4) ?
O4 W1 O8 . 2_766 103.6(4) ?
O3 W1 O8 2_766 2_766 86.7(4) ?
O1 W1 O8 . 2_766 88.4(4) ?
O9 W1 O8 . 2_766 152.6(4) ?
O4 W1 O10 . . 179.0(4) ?
O3 W1 O10 2_766 . 75.4(3) ?
O1 W1 O10 . . 76.7(2) ?
O9 W1 O10 . . 75.8(3) ?
O8 W1 O10 2_766 . 76.8(2) ?
O2 W2 O3 . . 104.0(5) ?
O2 W2 O6 . . 104.2(5) ?
O3 W2 O6 . . 85.8(4) ?
O2 W2 O1 . . 104.6(5) ?
O3 W2 O1 . . 151.4(4) ?
O6 W2 O1 . . 86.5(4) ?
O2 W2 O5 . 2_766 105.0(5) ?
O3 W2 O5 . 2_766 85.8(4) ?
O6 W2 O5 . 2_766 150.8(4) ?
O1 W2 O5 . 2_766 87.6(4) ?
O2 W2 O10 . . 178.9(4) ?
O3 W2 O10 . . 75.0(3) ?
O6 W2 O10 . . 75.4(3) ?
O1 W2 O10 . . 76.4(2) ?
O5 W2 O10 2_766 . 75.4(3) ?
O7 W3 O5 . . 103.7(5) ?
O7 W3 O9 . . 103.7(5) ?
O5 W3 O9 . . 87.3(4) ?
O7 W3 O6 . . 105.1(5) ?
O5 W3 O6 . . 151.2(4) ?
O9 W3 O6 . . 86.1(4) ?
O7 W3 O8 . . 104.4(5) ?
O5 W3 O8 . . 87.2(4) ?
O9 W3 O8 . . 151.9(4) ?
O6 W3 O8 . . 85.6(4) ?
O7 W3 O10 . . 179.2(4) ?
O5 W3 O10 . . 75.9(3) ?
O9 W3 O10 . . 75.6(3) ?
O6 W3 O10 . . 75.3(3) ?
O8 W3 O10 . . 76.3(2) ?
W2 O1 W1 . . 117.0(4) ?
W2 O3 W1 . 2_766 119.4(5) ?
W3 O5 W2 . 2_766 118.7(4) ?
W3 O6 W2 . . 119.3(4) ?
W3 O8 W1 . 2_766 117.0(4) ?
W3 O9 W1 . . 118.4(5) ?
W1 O10 W1 . 2_766 180.0000(10) ?
W1 O10 W2 . . 89.885(19) ?
W1 O10 W2 2_766 . 90.115(19) ?
W1 O10 W2 . 2_766 90.115(19) ?
W1 O10 W2 2_766 2_766 89.885(19) ?
W2 O10 W2 . 2_766 180.00(3) ?
W1 O10 W3 . . 90.18(2) ?
W1 O10 W3 2_766 . 89.82(2) ?
W2 O10 W3 . . 89.97(2) ?
W2 O10 W3 2_766 . 90.03(2) ?
W1 O10 W3 . 2_766 89.82(2) ?
W1 O10 W3 2_766 2_766 90.18(2) ?
W2 O10 W3 . 2_766 90.03(2) ?
W2 O10 W3 2_766 2_766 89.97(2) ?
W3 O10 W3 . 2_766 180.00(2) ?
C1 N1 C12 . . 115.1(14) ?
C1 N1 Cu1 . . 133.2(10) ?
C12 N1 Cu1 . . 111.5(10) ?
C10 N2 C11 . . 118.6(12) ?
C10 N2 Cu1 . . 130.3(10) ?
C11 N2 Cu1 . . 111.0(10) ?
C13 N3 C24 . . 118.4(13) ?
C13 N3 Cu1 . . 131.6(10) ?
C24 N3 Cu1 . . 110.1(10) ?
C22 N4 C23 . . 115.1(11) ?
C22 N4 Cu1 . . 132.8(10) ?
C23 N4 Cu1 . . 111.7(9) ?
N1 C1 C2 . . 125.8(17) ?
N1 C1 H1 . . 117.1 ?
C2 C1 H1 . . 117.1 ?
C1 C2 C3 . . 119.4(18) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C4 C3 C2 . . 119.1(16) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C3 C4 C12 . . 117.3(14) ?
C3 C4 C5 . . 124.4(14) ?
C12 C4 C5 . . 118.2(14) ?
C6 C5 C4 . . 121.2(14) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C7 . . 121.4(13) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C8 C7 C6 . . 125.5(13) ?
C8 C7 C11 . . 114.8(13) ?
C6 C7 C11 . . 119.8(14) ?
C9 C8 C7 . . 122.9(14) ?
C9 C8 H8 . . 118.6 ?
C7 C8 H8 . . 118.6 ?
C8 C9 C10 . . 117.1(16) ?
C8 C9 H9 . . 121.4 ?
C10 C9 H9 . . 121.4 ?
N2 C10 C9 . . 123.5(15) ?
N2 C10 H10 . . 118.3 ?
C9 C10 H10 . . 118.3 ?
N2 C11 C12 . . 119.9(12) ?
N2 C11 C7 . . 123.1(14) ?
C12 C11 C7 . . 117.0(13) ?
C4 C12 N1 . . 123.4(15) ?
C4 C12 C11 . . 122.2(12) ?
N1 C12 C11 . . 114.4(13) ?
N3 C13 C14 . . 124.0(16) ?
N3 C13 H13 . . 118.0 ?
C14 C13 H13 . . 118.0 ?
C13 C14 C15 . . 120.0(17) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C16 . . 118.1(15) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
C24 C16 C15 . . 118.1(13) ?
C24 C16 C17 . . 119.0(14) ?
C15 C16 C17 . . 122.9(14) ?
C18 C17 C16 . . 119.1(13) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C17 C18 C19 . . 123.5(13) ?
C17 C18 H18 . . 118.3 ?
C19 C18 H18 . . 118.3 ?
C20 C19 C23 . . 118.0(14) ?
C20 C19 C18 . . 123.8(13) ?
C23 C19 C18 . . 118.2(14) ?
C21 C20 C19 . . 118.8(12) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 118.7(14) ?
C20 C21 H21 . . 120.7 ?
C22 C21 H21 . . 120.7 ?
N4 C22 C21 . . 125.8(14) ?
N4 C22 H22 . . 117.1 ?
C21 C22 H22 . . 117.1 ?
N4 C23 C19 . . 123.7(13) ?
N4 C23 C24 . . 117.5(11) ?
C19 C23 C24 . . 118.8(13) ?
N3 C24 C16 . . 121.4(13) ?
N3 C24 C23 . . 117.2(12) ?
C16 C24 C23 . . 121.4(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.027(14) y
Cu1 N2 . 2.013(11) y
Cu1 N3 . 2.050(12) y
Cu1 N4 . 2.007(11) y
W1 O4 . 1.678(10) y
W1 O3 2_766 1.904(10) y
W1 O1 . 1.926(8) y
W1 O9 . 1.929(9) y
W1 O8 2_766 1.931(8) y
W1 O10 . 2.3139(6) y
W2 O2 . 1.672(9) y
W2 O3 . 1.904(11) y
W2 O6 . 1.915(9) y
W2 O1 . 1.923(8) y
W2 O5 2_766 1.941(9) y
W2 O10 . 2.3314(6) y
W3 O7 . 1.691(11) y
W3 O5 . 1.899(10) y
W3 O9 . 1.907(9) y
W3 O6 . 1.912(9) y
W3 O8 . 1.921(9) y
W3 O10 . 2.3392(6) y
N1 C1 . 1.31(2) ?
N1 C12 . 1.393(15) ?
N2 C10 . 1.321(19) ?
N2 C11 . 1.342(18) ?
N3 C13 . 1.310(19) ?
N3 C24 . 1.377(17) ?
N4 C22 . 1.308(18) ?
N4 C23 . 1.363(17) ?
C1 C2 . 1.33(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.40(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.37(2) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.39(2) ?
C4 C5 . 1.45(2) ?
C5 C6 . 1.34(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.42(2) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.40(2) ?
C7 C11 . 1.444(18) ?
C8 C9 . 1.35(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.42(2) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.43(2) ?
C13 C14 . 1.34(2) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.38(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.41(2) ?
C15 H15 . 0.9300 ?
C16 C24 . 1.383(19) ?
C16 C17 . 1.46(2) ?
C17 C18 . 1.34(2) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.43(2) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.39(2) ?
C19 C23 . 1.407(18) ?
C20 C21 . 1.36(2) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.39(2) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.436(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O3 . . 2_666 0.93 2.53 3.36(2) 149 yes
C17 H17 O4 . . 2_667 0.93 2.52 3.45(2) 178 yes
C15 H15 O9 . . 2_667 0.93 2.49 3.430(10) 178 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 W2 O1 W1 . . . . -77.3(5) ?
O5 W2 O1 W1 2_766 . . . 74.1(5) ?
O3 W1 O1 W2 2_766 . . . 4.5(11) ?
O9 W1 O1 W2 . . . . 78.0(5) ?
O8 W1 O1 W2 2_766 . . . -75.4(5) ?
O6 W2 O3 W1 . . . 2_766 75.4(6) ?
O5 W2 O3 W1 2_766 . . 2_766 -76.6(6) ?
O9 W3 O5 W2 . . . 2_766 76.2(6) ?
O6 W3 O5 W2 . . . 2_766 -0.6(12) ?
O8 W3 O5 W2 . . . 2_766 -76.3(6) ?
O7 W3 O6 W2 . . . . -178.3(6) ?
O9 W3 O6 W2 . . . . -75.1(6) ?
O8 W3 O6 W2 . . . . 78.1(5) ?
O2 W2 O6 W3 . . . . 180.0(6) ?
O3 W2 O6 W3 . . . . -76.6(6) ?
O1 W2 O6 W3 . . . . 75.8(5) ?
O5 W2 O6 W3 2_766 . . . -3.0(12) ?
O10 W2 O6 W3 . . . . -1.0(4) ?
O7 W3 O8 W1 . . . 2_766 179.1(5) ?
O5 W3 O8 W1 . . . 2_766 75.6(5) ?
O9 W3 O8 W1 . . . 2_766 -3.3(11) ?
O6 W3 O8 W1 . . . 2_766 -76.5(5) ?
O7 W3 O9 W1 . . . . -178.3(5) ?
O5 W3 O9 W1 . . . . -74.9(5) ?
O6 W3 O9 W1 . . . . 77.1(5) ?
O4 W1 O9 W3 . . . . 179.6(5) ?
O3 W1 O9 W3 2_766 . . . 74.5(6) ?
O1 W1 O9 W3 . . . . -78.9(5) ?
