#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:25:30 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/92/7119247.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_7119247
loop_
_publ_author_name
'Hoser, A. A.'
'Sovago, I.'
'Lanza, A.'
'Madsen, A Ø'
_publ_section_title
;
 A crystal structure prediction enigma solved: the gallic acid monohydrate
 system - surprises at 10 K.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              925
_journal_page_last               928
_journal_paper_doi               10.1039/c6cc06799a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
;
C7 H6 O5, H2 O
;
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_weight         188.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-17 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7573(4)
_cell_length_b                   3.55790(10)
_cell_length_c                   21.5170(9)
_cell_measurement_reflns_used    6528
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      46.576
_cell_measurement_theta_min      2.786
_cell_measurement_wavelength     0.71073
_cell_volume                     746.77(5)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6528
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.576
_diffrn_reflns_theta_min         2.786
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.994
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.039
_reflns_Friedel_coverage         0
_reflns_number_gt                5636
_reflns_number_total             6528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06799a2.cif
_cod_data_source_block           formIV_123K_xd
_cod_depositor_comments
'Adding full bibliography for 7119245--7119247.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7119247
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1A) C(1) Z O(1A) O(1B) Y
O(1B) H(1) Z O(1B) C(1) Y
O(4) H(4) Z O(4) C(4) Y
O(5) H(5) Z O(5) C(5) Y
O(6) H(6) Z O(6) C(6) Y
O(11) H(12) Z O(11) H(11) Y
C(1) O(1A) X C(1) O(1B) Y
C(2) C(3) X C(2) C(7) Y
C(3) C(2) X C(3) C(4) Y
C(4) C(5) X C(4) C(3) Y
C(5) C(6) X C(5) C(4) Y
C(6) C(5) X C(6) C(7) Y
C(7) H(7) X C(7) C(6) Y
H(1) O(1B) Z H(1) C(1) Y
H(3) C(3) Z H(3) C(4) Y
H(4) O(4) Z H(4) C(4) Y
H(5) O(5) Z H(5) C(5) Y
H(6) O(6) Z H(6) O(11) Y
H(7) C(7) Z H(7) C(6) Y
H(11) O(11) Z H(11) H(12) Y
H(12) O(11) Z H(12) H(11) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
O(1A) 6.21(3) 0 -0.130(17) -0.018(14) -0.105(16) -0.033(18) 0.026(17)
-0.023(16) -0.073(17) 0.023(17) -0.009(14) 0.016(14) -0.021(13) 0.037(13)
0.018(13) 0.020(14) 0.010(14) 0 0 0 0 0 0 0 0 0 0.999038 1.023569 1.023569
1.023569 1.023569 1.023569
O(1B) 6.35(3) 0 -0.128(18) 0.022(14) -0.041(17) 0.020(19) 0.008(17) 0.008(15)
-0.009(18) -0.025(17) 0.078(14) 0.011(15) -0.021(13) 0.035(14) 0.002(14)
-0.046(15) -0.039(15) 0 0 0 0 0 0 0 0 0 0.992089 0.985983 0.985983 0.985983
0.985983 0.985983
O(4) 6.55(3) 0 0.181(17) -0.019(13) 0.048(14) 0.014(16) 0.023(15) 0.076(14)
0.069(17) -0.031(16) 0.057(13) -0.046(13) -0.036(12) 0.091(13) 0.035(13)
0.091(14) 0.048(14) 0 0 0 0 0 0 0 0 0 0.971017 1.002335 1.002335 1.002335
1.002335 1.002335
O(5) 6.63(3) 0 -0.003(14) -0.053(13) -0.042(13) -0.028(15) 0.045(14) 0.011(14)
0.051(15) -0.002(14) 0.093(12) -0.013(12) -0.033(11) 0.021(12) 0.000(12)
0.000(12) 0.000(12) 0 0 0 0 0 0 0 0 0 0.971017 1.002335 1.002335 1.002335
1.002335 1.002335
O(6) 6.65(3) 0 0.029(14) -0.008(13) 0.017(14) -0.057(15) 0.028(15) 0.087(14)
0.009(15) -0.054(15) 0.113(13) -0.008(13) 0.064(12) 0.000(12) 0.048(12)
-0.011(12) -0.034(12) 0 0 0 0 0 0 0 0 0 0.971017 1.002335 1.002335 1.002335
1.002335 1.002335
O(11) 6.84(3) 0 0.071(13) -0.036(14) 0.091(16) -0.003(16) 0.003(15) 0.003(16)
0.022(14) -0.021(14) 0.098(14) 0.094(13) -0.027(13) 0.060(13) 0.007(12)
0.038(12) -0.088(11) 0 0 0 0 0 0 0 0 0 0.959439 0.99728 0.99728 0.99728 0.99728
0.99728
C(1) 3.96(4) 0 0.15(2) -0.071(19) -0.145(19) -0.273(19) -0.016(17) 0.030(17)
0.12(2) 0.099(19) 0.04(2) -0.03(2) -0.004(19) 0.02(2) 0.01(2) 0.40(2) 0.01(2) 0
0 0 0 0 0 0 0 0 1.02043 0.96118 0.96118 0.96118 0.96118 0.96118
C(2) 3.97(5) 0 0.032(19) 0.050(19) 0.140(18) -0.150(18) 0.026(17) -0.019(16)
0.015(19) -0.031(19) -0.01(2) -0.016(18) 0.002(18) 0.00(2) 0.014(19) 0.23(2)
0.00(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293 0.971293
C(3) 3.83(5) 0 0.02(2) -0.01(2) -0.126(19) -0.14(2) 0.040(18) 0.002(16)
0.003(19) -0.024(19) -0.05(2) 0.036(19) 0.009(18) 0.03(2) 0.015(19) 0.25(2)
0.00(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293 0.971293
C(4) 3.86(4) 0 0.004(19) 0.10(2) 0.111(18) -0.183(19) -0.032(16) -0.038(17)
0.027(19) -0.115(18) 0.08(2) 0.026(18) 0.07(2) -0.03(2) 0.035(19) 0.30(2)
-0.02(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293
0.971293
C(5) 3.91(4) 0 0.045(19) 0.088(19) 0.026(16) -0.134(17) -0.035(16) 0.022(16)
0.022(18) -0.041(18) 0.016(19) 0.016(18) 0.040(18) -0.001(18) -0.031(18)
0.32(2) -0.06(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293
0.971293
C(6) 3.84(4) 0 0.044(19) 0.117(19) -0.040(17) -0.128(17) -0.040(16) -0.027(15)
0.026(18) -0.086(18) -0.012(19) -0.017(18) 0.040(17) 0.012(19) -0.013(18)
0.27(2) 0.03(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293
0.971293
C(7) 4.00(5) 0 -0.03(2) 0.00(2) -0.093(18) -0.163(18) 0.029(15) 0.000(16)
-0.030(19) -0.029(18) 0.02(2) -0.049(17) -0.012(18) 0.005(19) 0.007(19) 0.26(2)
-0.01(2) 0 0 0 0 0 0 0 0 0 1.029248 0.971293 0.971293 0.971293 0.971293
0.971293
H(1) 0.74(3) 0 -0.04(2) 0.010(17) 0.18(2) 0.13(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.228364 1.228364 1.228364 1.228364 1.228364 1.228364
H(3) 0.86(2) 0 0.027(14) -0.011(13) 0.177(16) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1.219745 1.219745 1.219745 1.219745 1.219745 1.219745
H(4) 0.590(14) 0 0.002(10) -0.014(9) 0.153(12) 0.094(17) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.242557 1.242557 1.242557 1.242557 1.242557 1.242557
H(5) 0.590(14) 0 0.002(10) -0.014(9) 0.153(12) 0.094(17) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.242557 1.242557 1.242557 1.242557 1.242557 1.242557
H(6) 0.590(14) 0 0.002(10) -0.014(9) 0.153(12) 0.094(17) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.242557 1.242557 1.242557 1.242557 1.242557 1.242557
H(7) 0.86(2) 0 0.027(14) -0.011(13) 0.177(16) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1.219745 1.219745 1.219745 1.219745 1.219745 1.219745
H(11) 0.582(16) 0 0.006(13) 0.007(12) 0.113(15) 0.090(19) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.274724 1.274724 1.274724 1.274724 1.274724 1.274724
H(12) 0.582(16) 0 0.006(13) 0.007(12) 0.113(15) 0.090(19) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.274724 1.274724 1.274724 1.274724 1.274724 1.274724
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
O(1A) O 0.35827(6) -0.1033(2) 0.16896(3) 0.021 Uani 1 4
O(1B) O 0.40173(6) -0.3162(2) 0.07366(3) 0.02 Uani 1 4
O(4) O 0.84333(6) 0.1518(2) 0.25667(2) 0.019 Uani 1 4
O(5) O 1.00304(5) 0.11769(18) 0.15612(2) 0.014 Uani 1 4
O(6) O 0.90332(6) -0.09082(19) 0.04494(2) 0.016 Uani 1 4
O(11) O 0.85756(6) -0.4830(2) -0.06217(2) 0.017 Uani 1 4
C(1) C 0.43961(5) -0.17290(15) 0.12795(2) 0.014 Uani 1 4
C(2) C 0.58830(4) -0.10328(13) 0.134981(19) 0.012 Uani 1 4
C(3) C 0.64094(5) -0.00378(16) 0.193577(19) 0.014 Uani 1 4
C(4) C 0.78035(4) 0.06345(15) 0.201234(18) 0.013 Uani 1 4
C(5) C 0.86649(4) 0.03896(12) 0.150542(17) 0.01 Uani 1 4
C(6) C 0.81306(4) -0.06871(12) 0.092485(17) 0.01 Uani 1 4
C(7) C 0.67399(4) -0.14066(13) 0.084335(18) 0.011 Uani 1 4
H(1) H 0.302948 -0.356125 0.073083 0.032 Uani 1 4
H(3) H 0.575258 0.019911 0.23327 0.031 Uani 1 4
H(4) H 0.772668 0.215613 0.286112 0.031 Uani 1 4
H(5) H 1.0209 0.198811 0.19878 0.028 Uani 1 4
H(6) H 0.871957 -0.209279 0.006357 0.024 Uani 1 4
H(7) H 0.634423 -0.216354 0.038585 0.027 Uani 1 4
H(11) H 0.890161 -0.346648 -0.096854 0.035 Uani 1 4
H(12) H 0.930549 -0.660217 -0.056896 0.034 Uani 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) O(1B) H(1) 108.93(5) 1_555 1_555 1_555 yes
C(4) O(4) H(4) 108.11(5) 1_555 1_555 1_555 yes
C(5) O(5) H(5) 107.26(4) 1_555 1_555 1_555 yes
C(6) O(6) H(6) 117.87(5) 1_555 1_555 1_555 yes
H(11) O(11) H(12) 99.66(5) 1_555 1_555 1_555 yes
O(1A) C(1) O(1B) 122.86(5) 1_555 1_555 1_555 yes
O(1A) C(1) C(2) 122.93(5) 1_555 1_555 1_555 yes
O(1B) C(1) C(2) 114.20(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.37(4) 1_555 1_555 1_555 yes
C(1) C(2) C(7) 120.62(4) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 121.00(4) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 119.35(4) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 121.33(4) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 119.32(4) 1_555 1_555 1_555 yes
O(4) C(4) C(3) 124.29(4) 1_555 1_555 1_555 yes
O(4) C(4) C(5) 115.48(4) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 120.22(4) 1_555 1_555 1_555 yes
O(5) C(5) C(4) 121.56(4) 1_555 1_555 1_555 yes
O(5) C(5) C(6) 118.60(4) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.84(4) 1_555 1_555 1_555 yes
O(6) C(6) C(5) 116.85(4) 1_555 1_555 1_555 yes
O(6) C(6) C(7) 122.66(4) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.48(3) 1_555 1_555 1_555 yes
C(2) C(7) C(6) 119.05(4) 1_555 1_555 1_555 yes
C(2) C(7) H(7) 121.75(4) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.17(4) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1A) C(1) 1.2258(7) 1_555 1_555 yes
O(1B) C(1) 1.3193(7) 1_555 1_555 yes
O(1B) H(1) 0.9740(6) 1_555 1_555 yes
O(4) C(4) 1.3656(6) 1_555 1_555 yes
O(4) H(4) 0.9740(5) 1_555 1_555 yes
O(5) C(5) 1.3641(6) 1_555 1_555 yes
O(5) H(5) 0.9740(5) 1_555 1_555 yes
O(6) C(6) 1.3677(6) 1_555 1_555 yes
O(6) H(6) 0.9740(5) 1_555 1_555 yes
O(11) H(11) 0.9510(5) 1_555 1_555 yes
O(11) H(12) 0.9560(7) 1_555 1_555 yes
C(1) C(2) 1.4761(6) 1_555 1_555 yes
C(2) C(3) 1.3959(6) 1_555 1_555 yes
C(2) C(7) 1.3953(6) 1_555 1_555 yes
C(3) C(4) 1.3872(6) 1_555 1_555 yes
C(3) H(3) 1.0830(4) 1_555 1_555 yes
C(4) C(5) 1.3951(6) 1_555 1_555 yes
C(5) C(6) 1.3959(5) 1_555 1_555 yes
C(6) C(7) 1.3879(6) 1_555 1_555 yes
C(7) H(7) 1.0830(4) 1_555 1_555 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
H(1) O(1B) C(1) O(1A) -0.76(6) 1_555 1_555 1_555 1_555 yes
H(1) O(1B) C(1) C(2) 179.30(8) 1_555 1_555 1_555 1_555 yes
H(4) O(4) C(4) C(3) -13.10(5) 1_555 1_555 1_555 1_555 yes
H(4) O(4) C(4) C(5) 167.56(7) 1_555 1_555 1_555 1_555 yes
H(5) O(5) C(5) C(4) -2.83(4) 1_555 1_555 1_555 1_555 yes
H(5) O(5) C(5) C(6) 177.24(6) 1_555 1_555 1_555 1_555 yes
H(6) O(6) C(6) C(5) 168.82(7) 1_555 1_555 1_555 1_555 yes
H(6) O(6) C(6) C(7) -12.52(5) 1_555 1_555 1_555 1_555 yes
O(1A) C(1) C(2) C(3) 9.18(6) 1_555 1_555 1_555 1_555 yes
O(1A) C(1) C(2) C(7) -171.55(8) 1_555 1_555 1_555 1_555 yes
O(1B) C(1) C(2) C(3) -170.87(7) 1_555 1_555 1_555 1_555 yes
O(1B) C(1) C(2) C(7) 8.39(5) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -179.91(7) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) 0.57(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) C(6) 179.25(6) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) H(7) 1.06(4) 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) C(4) 0.83(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) C(6) -1.51(4) 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) H(3) -178.69(7) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) H(7) -179.69(7) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) O(4) -178.05(8) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 1.26(4) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) O(4) 1.48(5) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) C(5) -179.21(7) 1_555 1_555 1_555 1_555 yes
O(4) C(4) C(5) O(5) -3.21(5) 1_555 1_555 1_555 1_555 yes
O(4) C(4) C(5) C(6) 176.72(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) O(5) 177.42(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -2.65(4) 1_555 1_555 1_555 1_555 yes
O(5) C(5) C(6) O(6) 0.59(5) 1_555 1_555 1_555 1_555 yes
O(5) C(5) C(6) C(7) -178.10(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) O(6) -179.34(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 1.97(4) 1_555 1_555 1_555 1_555 yes
O(6) C(6) C(7) C(2) -178.52(7) 1_555 1_555 1_555 1_555 yes
O(6) C(6) C(7) H(7) -0.28(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(2) 0.10(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) H(7) 178.33(6) 1_555 1_555 1_555 1_555 yes
