#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/14/2201418.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_2201418
loop_
_publ_author_name
'Barnes, John C.  '
_publ_section_title
;
 Tetrasodium
 tetrahydrofuran-trans-cis-trans-tetracarboxylate
 pentahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m378
_journal_page_last               m380
_journal_paper_doi               10.1107/S1600536802011297
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '4Na 1+, C8 H4 O9 4-, 5H2 O1'
_chemical_formula_moiety         'C8 H8 Na3 O11, 3(H2 O), Na'
_chemical_formula_sum            'C8 H14 Na4 O14'
_chemical_formula_weight         426.15
_chemical_name_systematic
;
Tetrasodium tetrahydrofuran-trans-cis-trans-tetracarboxylate
pentahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.772(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.1575(13)
_cell_length_b                   6.3341(3)
_cell_length_c                   15.9844(9)
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      2.91
_cell_volume                     3032.0(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1999) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12544
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0517
_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)+(0.0760P)²+0.1007P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2389
_reflns_number_total             3594
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm6011.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201418
_cod_database_fobs_code          2201418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Na1 0.16280(3) 0.98237(16) 0.38398(7) 0.0240(3) Uani d . 1 . . Na
Na2 0.23534(3) 0.52485(16) 0.44398(7) 0.0225(3) Uani d . 1 . . Na
Na3 0.01097(3) 0.64696(16) 0.09366(7) 0.0238(3) Uani d . 1 . . Na
Na4 0.11308(3) 0.45239(16) 0.40245(7) 0.0245(3) Uani d . 1 . . Na
O1 0.11944(6) 0.8759(3) 0.75602(12) 0.0237(4) Uani d . 1 . . O
C2 0.09676(9) 1.0277(4) 0.70010(17) 0.0222(6) Uani d . 1 . . C
H2 0.0679 0.9681 0.6731 0.029 Uiso calc R 1 . . H
C3 0.12797(9) 1.0723(4) 0.63325(17) 0.0234(6) Uani d . 1 . . C
H3 0.1463 1.1987 0.6523 0.030 Uiso calc R 1 . . H
C4 0.16035(9) 0.8766(4) 0.63779(17) 0.0221(6) Uani d . 1 . . C
H4 0.1912 0.9236 0.6597 0.029 Uiso calc R 1 . . H
C5 0.14187(8) 0.7367(4) 0.70409(17) 0.0221(6) Uani d . 1 . . C
H5 0.1198 0.6346 0.6753 0.029 Uiso calc R 1 . . H
C6 0.08833(9) 1.2274(4) 0.74858(17) 0.0212(6) Uani d . 1 . . C
O7 0.06324(6) 1.3598(3) 0.71028(12) 0.0274(5) Uani d . 1 . . O
O8 0.10635(6) 1.2429(3) 0.82339(12) 0.0257(4) Uani d . 1 . . O
C9 0.10418(9) 1.1211(4) 0.54456(18) 0.0212(6) Uani d . 1 . . C
O10 0.06238(6) 1.1261(3) 0.53192(12) 0.0262(5) Uani d . 1 . . O
O11 0.12965(6) 1.1623(3) 0.48980(11) 0.0220(4) Uani d . 1 . . O
C12 0.16151(8) 0.7646(4) 0.55202(16) 0.0192(6) Uani d . 1 . . C
O13 0.12831(6) 0.6626(3) 0.52215(12) 0.0268(5) Uani d . 1 . . O
O14 0.19626(6) 0.7899(3) 0.51684(12) 0.0229(4) Uani d . 1 . . O
C15 0.17768(8) 0.6163(4) 0.75911(17) 0.0200(6) Uani d . 1 . . C
O16 0.18135(6) 0.6397(3) 0.83735(12) 0.0220(4) Uani d . 1 . . O
O17 0.20057(6) 0.4915(3) 0.71919(12) 0.0220(4) Uani d . 1 . . O
O21 0.21520(7) 0.7081(3) 0.05842(13) 0.0247(4) Uani d . 1 . . O
O22 0.03764(6) 0.4140(3) 0.34185(13) 0.0262(5) Uani d . 1 . . O
O23 0.02890(7) 0.9778(3) 0.37894(15) 0.0294(5) Uani d . 1 . . O
O24 0.03875(7) 0.6649(3) 0.53727(14) 0.0277(5) Uani d . 1 . . O
O25 0.22221(7) 0.8209(4) 0.33149(14) 0.0319(5) Uani d . 1 . . O
H21A 0.1889(11) 0.745(5) 0.0349(19) 0.030 Uiso d . 1 . . H
H21B 0.2097(10) 0.641(5) 0.098(2) 0.030 Uiso d . 1 . . H
H22A 0.0288(10) 0.290(5) 0.3392(19) 0.030 Uiso d . 1 . . H
H22B 0.0427(10) 0.452(5) 0.295(2) 0.030 Uiso d . 1 . . H
H23A 0.0412(10) 1.039(5) 0.432(2) 0.030 Uiso d . 1 . . H
H23B 0.0481(12) 0.941(6) 0.366(2) 0.030 Uiso d . 1 . . H
H24A 0.0365(11) 0.781(5) 0.553(2) 0.030 Uiso d . 1 . . H
H24B 0.0655(11) 0.670(5) 0.534(2) 0.030 Uiso d . 1 . . H
H25A 0.2396(11) 0.877(5) 0.320(2) 0.030 Uiso d . 1 . . H
H25B 0.2164(10) 0.721(5) 0.293(2) 0.030 Uiso d . 1 . . H
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O25 Na1 O8 . 6_575 97.89(8) yes
O25 Na1 O11 . . 152.77(9) yes
O8 Na1 O11 6_575 . 104.02(7) yes
O25 Na1 O1 . 6_575 102.63(8) yes
O8 Na1 O1 6_575 6_575 65.78(7) yes
O11 Na1 O1 . 6_575 101.02(7) yes
O25 Na1 O14 . . 80.96(8) yes
O8 Na1 O14 6_575 . 104.47(7) yes
O11 Na1 O14 . . 78.07(7) yes
O1 Na1 O14 6_575 . 169.85(8) yes
O25 Na1 O16 . 6_575 95.85(8) yes
O8 Na1 O16 6_575 6_575 128.01(8) yes
O11 Na1 O16 . 6_575 83.33(7) yes
O1 Na1 O16 6_575 6_575 62.32(6) yes
O14 Na1 O16 . 6_575 127.16(7) yes
O14 Na2 O14 7_566 . 89.28(7) yes
O14 Na2 O16 7_566 6_565 150.92(7) yes
O14 Na2 O16 . 6_565 107.94(7) yes
O14 Na2 O21 7_566 6_566 112.17(8) yes
O14 Na2 O21 . 6_566 83.25(7) yes
O16 Na2 O21 6_565 6_566 93.41(7) yes
O14 Na2 O21 7_566 4_545 84.27(7) yes
O14 Na2 O21 . 4_545 152.37(8) yes
O16 Na2 O21 6_565 4_545 89.81(7) yes
O21 Na2 O21 6_566 4_545 74.50(8) yes
O14 Na2 O25 7_566 . 83.31(7) yes
O14 Na2 O25 . . 77.85(7) yes
O16 Na2 O25 6_565 . 77.91(7) yes
O21 Na2 O25 6_566 . 155.47(8) yes
O21 Na2 O25 4_545 . 127.66(7) yes
O7 Na3 O24 6_575 6_565 93.08(8) yes
O7 Na3 O22 6_575 2 92.03(8) yes
O24 Na3 O22 6_565 2 84.94(8) yes
O7 Na3 O10 6_575 6_575 86.01(7) yes
O24 Na3 O10 6_565 6_575 93.92(8) yes
O22 Na3 O10 2 6_575 177.68(8) yes
O7 Na3 O24 6_575 2 174.60(8) yes
O24 Na3 O24 6_565 2 85.48(8) yes
O22 Na3 O24 2 2 93.02(8) yes
O10 Na3 O24 6_575 2 88.90(8) yes
O7 Na3 O23 6_575 2 99.97(8) yes
O24 Na3 O23 6_565 2 166.82(9) yes
O22 Na3 O23 2 2 96.34(8) yes
O10 Na3 O23 6_575 2 85.23(7) yes
O24 Na3 O23 2 2 81.36(8) yes
O8 Na4 O11 6_575 1_545 172.00(8) yes
O8 Na4 O13 6_575 . 88.15(7) yes
O11 Na4 O13 1_545 . 87.19(8) yes
O8 Na4 O22 6_575 . 81.02(8) yes
O11 Na4 O22 1_545 . 106.93(8) yes
O13 Na4 O22 . . 118.62(8) yes
O8 Na4 O16 6_575 6_565 89.47(7) yes
O11 Na4 O16 1_545 6_565 86.32(7) yes
O13 Na4 O16 . 6_565 112.66(7) yes
O22 Na4 O16 . 6_565 127.30(8) yes
C2 O1 C5 . . 105.96(19) ?
C2 O1 Na1 . 6_576 116.22(15) ?
C5 O1 Na1 . 6_576 117.66(15) ?
O1 C2 C6 . . 109.7(2) ?
O1 C2 C3 . . 105.8(2) ?
C6 C2 C3 . . 110.8(2) ?
O1 C2 H2 . . 110.1 ?
C6 C2 H2 . . 110.1 ?
C3 C2 H2 . . 110.1 ?
C2 C3 C9 . . 114.9(2) ?
C2 C3 C4 . . 104.6(2) ?
C9 C3 C4 . . 114.8(2) ?
C2 C3 H3 . . 107.4 ?
C9 C3 H3 . . 107.4 ?
C4 C3 H3 . . 107.4 ?
C5 C4 C12 . . 113.2(2) ?
C5 C4 C3 . . 102.3(2) ?
C12 C4 C3 . . 113.5(2) ?
C5 C4 H4 . . 109.2 ?
C12 C4 H4 . . 109.2 ?
C3 C4 H4 . . 109.2 ?
O1 C5 C15 . . 109.0(2) ?
O1 C5 C4 . . 106.2(2) ?
C15 C5 C4 . . 113.5(2) ?
O1 C5 H5 . . 109.3 ?
C15 C5 H5 . . 109.3 ?
C4 C5 H5 . . 109.3 ?
O7 C6 O8 . . 125.9(2) ?
O7 C6 C2 . . 116.1(2) ?
O8 C6 C2 . . 118.0(2) ?
C6 O7 Na3 . 6_576 135.08(18) ?
C6 O8 Na4 . 6_576 125.98(17) ?
C6 O8 Na1 . 6_576 123.86(17) ?
Na4 O8 Na1 6_576 6_576 105.73(8) yes
O10 C9 O11 . . 124.6(3) ?
O10 C9 C3 . . 120.2(2) ?
O11 C9 C3 . . 115.2(2) ?
C9 O10 Na3 . 6_576 129.23(18) ?
C9 O11 Na4 . 1_565 118.40(15) ?
C9 O11 Na1 . . 138.11(16) ?
Na4 O11 Na1 1_565 . 91.74(7) yes
O13 C12 O14 . . 124.9(2) ?
O13 C12 C4 . . 118.6(2) ?
O14 C12 C4 . . 116.4(2) ?
O13 C12 Na1 . . 89.43(16) ?
O14 C12 Na1 . . 56.33(13) ?
C4 C12 Na1 . . 125.56(16) ?
C12 O13 Na4 . . 133.31(17) ?
C12 O14 Na2 . 7_566 133.19(18) ?
C12 O14 Na2 . . 127.18(16) ?
Na2 O14 Na2 7_566 . 90.72(7) yes
C12 O14 Na1 . . 99.47(15) ?
Na2 O14 Na1 7_566 . 103.17(7) yes
Na2 O14 Na1 . . 95.62(7) yes
O16 C15 O17 . . 125.9(2) ?
O16 C15 C5 . . 119.6(2) ?
O17 C15 C5 . . 114.5(2) ?
C15 O16 Na2 . 6_566 128.23(15) ?
C15 O16 Na4 . 6_566 114.27(16) ?
Na2 O16 Na4 6_566 6_566 97.15(7) yes
C15 O16 Na1 . 6_576 113.63(15) ?
Na2 O16 Na1 6_566 6_576 110.00(8) yes
Na4 O16 Na1 6_566 6_576 83.03(6) yes
Na2 O21 Na2 6_565 4 105.50(8) yes
Na2 O21 H21A 6_565 . 98(2) ?
Na2 O21 H21A 4 . 107(2) ?
Na2 O21 H21B 6_565 . 111(2) ?
Na2 O21 H21B 4 . 128(2) ?
H21A O21 H21B . . 103(3) ?
Na4 O22 Na3 . 2 111.48(9) yes
Na4 O22 H22A . . 114(2) ?
Na3 O22 H22A 2 . 113(2) ?
Na4 O22 H22B . . 94(2) ?
Na3 O22 H22B 2 . 114(2) ?
H22A O22 H22B . . 109(3) ?
Na3 O23 H23A 2 . 109.3(18) ?
Na3 O23 H23B 2 . 102(3) ?
H23A O23 H23B . . 98(3) ?
Na3 O24 Na3 6_566 2 94.52(8) yes
Na3 O24 H24A 6_566 . 128(2) ?
Na3 O24 H24A 2 . 104(2) ?
Na3 O24 H24B 6_566 . 117(2) ?
Na3 O24 H24B 2 . 118(2) ?
H24A O24 H24B . . 96(3) ?
Na1 O25 Na2 . . 97.47(8) yes
Na1 O25 H25A . . 122(3) ?
Na2 O25 H25A . . 120(3) ?
Na1 O25 H25B . . 118.1(19) ?
Na2 O25 H25B . . 88(2) ?
H25A O25 H25B . . 107(3) ?
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
Na1 O25 . 2.305(2) yes
Na1 O8 6_575 2.342(2) yes
Na1 O11 . 2.357(2) yes
Na1 O1 6_575 2.463(2) yes
Na1 O14 . 2.551(2) yes
Na1 O16 6_575 2.588(2) yes
Na2 O14 7_566 2.391(2) yes
Na2 O14 . 2.426(2) yes
Na2 O16 6_565 2.447(2) yes
Na2 O21 6_566 2.481(2) yes
Na2 O21 4_545 2.503(2) yes
Na2 O25 . 2.596(3) yes
Na3 O7 6_575 2.295(2) yes
Na3 O24 6_565 2.365(2) yes
Na3 O22 2 2.397(2) yes
Na3 O10 6_575 2.409(2) yes
Na3 O24 2 2.429(2) yes
Na3 O23 2 2.480(2) yes
Na4 O8 6_575 2.303(2) yes
Na4 O11 1_545 2.326(2) yes
Na4 O13 . 2.332(2) yes
Na4 O22 . 2.378(2) yes
Na4 O16 6_565 2.483(2) yes
O1 C2 . 1.430(3) ?
O1 C5 . 1.434(3) ?
O1 Na1 6_576 2.463(2) ?
C2 C6 . 1.521(4) ?
C2 C3 . 1.531(4) ?
C2 H2 . 1.0000 ?
C3 C9 . 1.543(4) ?
C3 C4 . 1.574(4) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.536(4) ?
C4 C12 . 1.548(4) ?
C4 H4 . 1.0000 ?
C5 C15 . 1.516(4) ?
C5 H5 . 1.0000 ?
C6 O7 . 1.242(3) ?
C6 O8 . 1.258(3) ?
O7 Na3 6_576 2.295(2) ?
O8 Na4 6_576 2.303(2) ?
O8 Na1 6_576 2.342(2) ?
C9 O10 . 1.254(3) ?
C9 O11 . 1.258(3) ?
O10 Na3 6_576 2.409(2) ?
O11 Na4 1_565 2.326(2) ?
C12 O13 . 1.239(3) ?
C12 O14 . 1.257(3) ?
O14 Na2 7_566 2.391(2) ?
C15 O16 . 1.251(3) ?
C15 O17 . 1.270(3) ?
O16 Na2 6_566 2.447(2) ?
O16 Na4 6_566 2.483(2) ?
O16 Na1 6_576 2.588(2) ?
O21 Na2 6_565 2.481(2) ?
O21 Na2 4 2.503(2) ?
O21 H21A . 0.87(3) ?
O21 H21B . 0.79(3) ?
O22 Na3 2 2.397(2) ?
O22 H22A . 0.83(3) ?
O22 H22B . 0.82(3) ?
O23 Na3 2 2.480(2) ?
O23 H23A . 0.96(4) ?
O23 H23B . 0.68(3) ?
O24 Na3 6_566 2.365(2) ?
O24 Na3 2 2.429(2) ?
O24 H24A . 0.78(3) ?
O24 H24B . 0.81(3) ?
O25 H25A . 0.67(3) ?
O25 H25B . 0.88(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
O21 H21A O11 6_575 0.87(3) 1.94(3) 2.805(3) 176(3) yes
O21 H21B O17 6_565 0.79(3) 2.16(3) 2.943(3) 169(3) yes
O22 H22A O23 1_545 0.83(3) 2.08(3) 2.845(3) 154(3) yes
O22 H22B O7 6_575 0.82(3) 1.96(3) 2.730(3) 157(3) yes
O23 H23A O10 . 0.96(4) 1.74(4) 2.702(3) 174(3) yes
O23 H23B O8 6_575 0.68(3) 2.28(4) 2.948(3) 169(4) yes
O24 H24A O10 . 0.78(3) 2.36(3) 3.010(3) 142(3) yes
O24 H24B O13 . 0.81(3) 1.93(3) 2.740(3) 176(3) yes
O25 H25A O17 7_566 0.67(3) 2.15(3) 2.817(3) 171(4) yes
O25 H25B O17 6_565 0.88(4) 1.82(4) 2.699(3) 175(3) 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
_geom_torsion_publ_flag
O1 C2 C3 C4 20.1(3) yes
C2 C3 C4 C5 3.0(3) yes
C3 C4 C5 O1 -25.2(3) yes
C4 C5 O1 C2 39.7(3) yes
C6 C2 C3 C9 -94.3(3) yes
C9 C3 C4 C12 -1.5(3) yes
C12 C4 C5 C15 92.5(3) yes
O7 C6 C2 C3 73.7(3) yes
O17 C15 C5 C4 -60.1(3) yes
O10 C9 C3 C2 1.3(3) yes
O13 C12 C4 C5 45.4(3) yes
