#------------------------------------------------------------------------------
#$Date: 2021-10-14 05:45:59 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564916.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_1564916
loop_
_publ_author_name
'Hickstein, Daniel D.'
'Reinheimer, Eric W.'
'Johnson, Adam R.'
'O'Leary, Daniel J.'
_publ_section_title
;
Dimethyl 4,5-dichlorophthalate
;
_journal_coeditor_code BV4041
_journal_issue 10
_journal_name_full IUCrData
_journal_page_first x211043
_journal_paper_doi 10.1107/S2414314621010439
_journal_volume 6
_journal_year 2021
_chemical_formula_iupac 'C10 H8 Cl2 O4'
_chemical_formula_moiety 'C10 H8 Cl2 O4'
_chemical_formula_sum 'C10 H8 Cl2 O4'
_chemical_formula_weight 263.06
_chemical_name_systematic
;
Dimethyl 4,5-dichlorophthalate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha 97.7330(10)
_cell_angle_beta 109.2930(10)
_cell_angle_gamma 90.2170(10)
_cell_formula_units_Z 2
_cell_length_a 7.0204(6)
_cell_length_b 7.7661(6)
_cell_length_c 10.5392(8)
_cell_measurement_reflns_used 548
_cell_measurement_temperature 173.15
_cell_measurement_theta_max 27.69
_cell_measurement_theta_min 2.37
_cell_volume 536.69(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type 'Bruker APEX CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0308
_diffrn_reflns_av_unetI/netI 0.0241
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 5934
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.331
_diffrn_reflns_theta_min 2.069
_diffrn_source 'Fine-focus sealed tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_exptl_absorpt_coefficient_mu 0.598
_exptl_absorpt_correction_T_max 0.927
_exptl_absorpt_correction_T_min 0.838
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.628
_exptl_crystal_description irregular
_exptl_crystal_F_000 268
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.29
_exptl_crystal_size_min 0.28
_refine_diff_density_max 0.449
_refine_diff_density_min -0.210
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 147
_refine_ls_number_reflns 2582
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.042
_refine_ls_R_factor_all 0.0274
_refine_ls_R_factor_gt 0.0256
_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/[\s^2^(Fo^2^)+(0.0368P)^2^+0.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0716
_refine_ls_wR_factor_ref 0.0731
_reflns_number_gt 2417
_reflns_number_total 2582
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bv4041sup1.cif
_cod_data_source_block I
_cod_database_code 1564916
_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.
;
_shelx_hkl_file
;
0 0 -1 478.80 3.25
0 0 -1 497.84 3.87
0 0 1 445.19 3.11
0 0 -2 1772.33 8.80
0 0 -2 1674.10 8.84
0 0 2 1651.11 9.33
0 0 2 1615.44 8.31
0 0 -3 486.50 2.29
0 0 -3 464.50 2.15
0 0 3 466.34 2.15
0 0 3 452.34 2.23
0 0 -4 195.24 1.56
0 0 -4 201.96 1.45
0 0 4 185.56 1.21
0 0 4 176.23 1.51
0 0 -5 484.72 2.78
0 0 -5 445.38 2.46
0 0 5 437.07 2.13
0 0 5 428.00 2.66
0 0 -6 1.35 0.25
0 0 -6 1.15 0.23
0 0 6 0.78 0.14
0 0 6 1.06 0.20
0 0 -7 88.73 1.41
0 0 -7 90.75 1.31
0 0 7 83.96 1.00
0 0 7 77.84 1.35
0 0 -8 9.68 0.59
0 0 -8 9.01 0.53
0 0 8 7.68 0.51
0 0 -9 258.06 2.78
0 0 -9 251.86 2.50
0 0 9 240.76 2.76
0 0 -10 6.45 0.63
0 0 10 7.61 0.57
0 0 -11 16.50 0.94
0 0 11 13.10 0.76
0 0 -12 16.89 1.00
0 0 12 15.99 0.90
0 0 -13 32.36 1.41
0 0 13 29.04 1.25
0 -1 13 7.90 0.72
0 1 -13 11.58 0.98
0 -1 12 230.22 3.25
0 1 -12 261.43 3.34
0 -1 11 -0.10 0.25
0 1 -11 0.04 0.41
0 1 -11 0.06 0.39
0 -1 10 117.28 2.07
0 1 -10 126.84 2.07
0 1 -10 125.98 1.99
0 -1 9 38.50 1.13
0 1 -9 43.82 1.17
0 1 -9 42.06 1.11
0 -1 8 24.73 0.84
0 1 -8 27.57 0.88
0 1 -8 27.22 0.86
0 -1 7 72.82 1.33
0 1 -7 76.57 1.29
0 1 -7 75.03 1.27
0 -1 6 74.44 0.72
0 -1 6 69.39 1.19
0 1 -6 78.15 1.21
0 1 -6 71.92 1.15
0 -1 5 227.70 1.29
0 -1 5 205.64 1.84
0 1 -5 236.85 1.88
0 1 -5 216.22 1.80
0 -1 4 124.28 0.88
0 -1 4 111.04 1.21
0 1 -4 131.08 1.25
0 1 -4 115.48 1.19
0 -1 3 281.17 2.19
0 -1 3 273.29 1.72
0 1 -3 301.69 1.72
0 1 -3 266.00 1.66
0 -1 2 573.02 2.44
0 1 -2 597.05 2.52
0 1 -2 583.80 2.52
0 -1 1 1.13 0.08
0 1 -1 1.13 0.10
0 -1 0 723.88 5.24
0 1 0 709.29 4.56
0 1 0 711.93 4.83
0 -1 -1 174.28 1.08
0 -1 -1 173.48 1.11
0 1 1 175.76 1.29
0 1 1 167.65 1.08
0 1 1 174.86 1.29
0 -1 -2 660.68 2.70
0 -1 -2 638.21 3.36
0 1 2 563.07 2.42
0 1 2 585.50 2.54
0 -1 -3 732.01 3.07
0 -1 -3 671.47 2.74
0 1 3 651.08 2.72
0 1 3 634.17 2.74
0 -1 -4 1303.22 6.24
0 -1 -4 1244.30 5.53
0 1 4 1156.16 5.42
0 1 4 1123.74 4.28
0 -1 -5 1664.93 8.13
0 -1 -5 1653.51 7.57
0 1 5 1520.12 4.91
0 1 5 1457.92 5.18
0 -1 -6 371.67 2.76
0 -1 -6 352.37 2.25
0 1 6 341.46 2.25
0 1 6 325.68 2.56
0 -1 -7 0.14 0.23
0 -1 -7 0.47 0.23
0 1 7 0.51 0.16
0 1 7 0.29 0.16
0 -1 -8 266.37 2.72
0 -1 -8 272.43 2.31
0 1 8 243.16 2.58
0 -1 -9 46.13 1.25
0 1 9 40.87 1.15
0 -1 -10 71.06 1.66
0 1 10 65.56 1.56
0 -1 -11 31.19 1.21
0 1 11 28.61 1.11
0 -1 -12 34.04 1.35
0 1 12 32.32 1.25
0 -2 12 0.80 0.35
0 2 -12 0.27 0.49
0 2 -12 0.27 0.49
0 -2 11 1.11 0.37
0 2 -11 0.53 0.45
0 2 -11 0.92 0.45
0 -2 10 0.29 0.20
0 2 -10 0.59 0.37
0 2 -10 0.25 0.37
0 -2 9 16.93 0.76
0 2 -9 19.89 0.82
0 2 -9 20.28 0.86
0 -2 8 1108.17 5.65
0 2 -8 1258.91 5.67
0 2 -8 1124.72 5.46
0 -2 7 532.90 3.62
0 2 -7 592.85 3.58
0 2 -7 517.14 3.46
0 -2 6 541.19 3.38
0 2 -6 597.29 3.34
0 2 -6 568.23 3.40
0 -2 5 433.90 2.76
0 2 -5 465.70 2.70
0 2 -5 449.82 2.80
0 -2 4 0.04 0.10
0 2 -4 0.39 0.16
0 2 -4 0.88 0.20
0 -2 3 2.35 0.18
0 2 -3 2.80 0.23
0 2 -3 3.17 0.25
0 -2 2 335.28 1.80
0 2 -2 335.67 1.90
0 -2 1 574.74 2.46
0 2 -1 568.02 2.44
0 2 -1 609.78 2.64
0 -2 0 1.13 0.10
0 2 0 0.59 0.10
0 2 0 0.53 0.12
0 -2 -1 149.84 1.02
0 -2 -1 158.36 1.25
0 2 1 148.56 1.21
0 2 1 167.02 1.06
0 -2 -2 1579.23 7.37
0 -2 -2 1673.22 8.88
0 -2 -2 1709.61 8.13
0 2 2 1455.59 7.39
0 -2 -3 172.65 1.56
0 -2 -3 172.58 1.13
0 2 3 158.97 1.43
0 2 3 167.63 1.37
0 -2 -4 297.95 2.25
0 -2 -4 316.06 1.72
0 2 4 293.79 2.09
0 2 4 276.15 1.99
0 -2 -5 15.17 0.59
0 -2 -5 18.26 0.47
0 2 5 14.92 0.51
0 2 5 16.31 0.53
0 -2 -6 2.56 0.35
0 -2 -6 2.39 0.29
0 2 6 4.69 0.35
0 2 6 2.25 0.27
0 -2 -7 16.17 0.72
0 2 7 15.74 0.59
0 2 7 18.11 0.68
0 -2 -8 0.59 0.31
0 2 8 0.12 0.18
0 2 8 0.33 0.23
0 -2 -9 111.14 1.99
0 2 9 105.51 1.84
0 -2 -10 84.68 1.86
0 2 10 77.41 1.70
0 -2 -11 321.67 3.75
0 2 11 287.37 3.46
0 -2 -12 122.09 2.50
0 -3 12 171.29 2.87
0 3 -12 185.23 2.78
0 3 -12 182.61 2.89
0 -3 11 15.56 0.86
0 3 -11 16.11 0.88
0 3 -11 16.82 0.96
0 -3 10 76.06 1.70
0 3 -10 77.98 1.64
0 3 -10 81.03 1.76
0 -3 9 2.95 0.37
0 3 -9 3.95 0.49
0 3 -9 3.60 0.51
0 -3 8 138.75 2.03
0 3 -8 149.25 1.96
0 3 -8 149.50 2.11
0 -3 7 44.33 1.06
0 3 -7 48.86 1.06
0 3 -7 45.91 1.13
0 -3 6 2.37 0.29
0 3 -6 2.56 0.31
0 3 -6 3.42 0.39
0 -3 5 332.77 2.50
0 3 -5 338.50 1.90
0 3 -5 351.76 2.46
0 3 -5 332.95 2.60
0 -3 4 251.10 1.99
0 3 -4 258.24 1.41
0 3 -4 246.10 2.09
0 -3 3 5424.57 21.25
0 3 -3 5699.95 20.57
0 3 -3 5410.74 22.35
0 -3 2 23.95 0.51
0 3 -2 22.92 0.45
0 3 -2 23.72 0.57
0 -3 1 1732.09 7.63
0 3 -1 1667.35 7.23
0 3 -1 1610.67 7.82
0 -3 0 2217.17 9.82
0 -3 0 2202.09 10.56
0 3 0 2146.64 10.99
0 3 0 2302.95 10.40
0 -3 -1 975.76 4.11
0 -3 -1 922.56 3.73
0 3 1 876.98 3.62
0 3 1 934.07 3.42
0 -3 -2 117.26 1.11
0 -3 -2 123.01 1.37
0 3 2 124.65 0.98
0 3 2 112.92 1.31
0 3 2 124.79 0.98
0 -3 -3 18.52 0.49
0 -3 -3 21.76 0.63
0 -3 -3 21.18 0.41
0 3 3 18.42 0.57
0 -3 -4 45.09 0.96
0 -3 -4 45.60 0.63
0 3 4 38.99 0.86
0 3 4 41.69 0.80
0 -3 -5 93.93 1.47
0 -3 -5 97.57 1.00
0 3 5 84.22 1.33
0 3 5 86.87 1.27
0 -3 -6 40.03 1.06
0 3 6 36.70 0.94
0 3 6 36.39 0.90
0 -3 -7 3.70 0.45
0 3 7 2.89 0.35
0 3 7 2.95 0.35
0 -3 -8 87.25 1.74
0 3 8 72.89 1.41
0 3 8 78.66 1.51
0 -3 -9 83.47 1.80
0 3 9 77.55 1.51
0 3 9 79.70 1.64
0 -3 -10 -0.59 0.37
0 3 10 0.16 0.31
0 -3 -11 4.18 0.70
0 3 11 4.28 0.55
0 -3 -12 47.89 1.68
0 3 12 46.40 1.49
0 -4 12 3.09 0.53
0 4 -12 3.09 0.70
0 -4 11 37.52 1.29
0 4 -11 40.73 1.31
0 4 -11 41.80 1.43
0 -4 10 12.38 0.74
0 4 -10 12.57 0.82
0 4 -10 11.40 0.82
0 -4 9 15.04 0.74
0 4 -9 16.66 0.82
0 4 -9 14.37 0.84
0 -4 8 61.42 1.39
0 4 -8 62.47 1.35
0 4 -8 64.33 1.47
0 -4 7 17.56 0.72
0 4 -7 17.62 0.80
0 -4 6 344.94 2.85
0 4 -6 343.98 2.99
0 -4 5 160.61 1.80
0 4 -5 142.27 1.82
0 -4 4 133.45 1.51
0 4 -4 137.71 1.15
0 4 -4 134.10 1.66
0 -4 3 115.36 1.31
0 4 -3 113.53 1.13
0 4 -3 113.80 1.45
0 -4 2 72.91 0.96
0 4 -2 72.91 0.96
0 4 -2 71.00 1.08
0 -4 1 295.12 1.86
0 4 -1 284.50 2.03
0 4 -1 297.52 2.07
0 -4 0 401.05 2.15
0 -4 0 422.80 2.66
0 4 0 377.47 2.48
0 4 0 405.81 2.29
0 -4 -1 38.32 0.65
0 -4 -1 36.64 0.82
0 4 1 34.43 0.78
0 4 1 37.54 0.65
0 -4 -2 36.47 0.68
0 -4 -2 38.34 0.88
0 4 2 35.39 0.84
0 4 2 39.89 0.65
0 -4 -3 645.35 3.13
0 -4 -3 669.38 3.83
0 -4 -3 703.35 2.89
0 4 3 621.32 3.66
0 -4 -4 10.23 0.55
0 4 4 9.39 0.49
0 4 4 10.64 0.45
0 -4 -5 1193.74 5.73
0 4 5 1118.52 5.38
0 4 5 1155.45 4.87
0 -4 -6 288.23 2.95
0 4 6 261.76 2.68
0 4 6 278.14 2.52
0 -4 -7 38.62 1.19
0 4 7 33.77 1.02
0 4 7 38.17 1.02
0 -4 -8 3.48 0.51
0 4 8 4.56 0.45
0 4 8 3.56 0.41
0 -4 -9 20.32 1.00
0 4 9 17.66 0.82
0 4 9 18.87 0.82
0 -4 -10 5.49 0.70
0 4 10 5.94 0.57
0 -4 -11 4.95 0.74
0 -5 12 32.56 1.31
0 5 -12 33.55 1.45
0 -5 11 132.86 2.46
0 5 -11 141.33 2.64
0 -5 10 95.63 1.99
0 5 -10 107.97 2.21
0 -5 9 284.50 3.21
0 5 -9 300.84 3.46
0 -5 8 5.38 0.47
0 5 -8 5.63 0.59
0 -5 7 461.24 3.62
0 5 -7 448.18 3.81
0 -5 6 0.35 0.20
0 5 -6 0.33 0.31
0 -5 5 111.24 1.58
0 5 -5 113.82 1.74
0 -5 4 18.89 0.61
0 5 -4 19.40 0.51
0 5 -4 18.89 0.74
0 -5 3 42.33 0.86
0 5 -3 39.99 0.78
0 5 -3 39.65 0.96
0 -5 2 1.72 0.20
0 5 -2 1.68 0.23
0 5 -2 1.41 0.29
0 -5 1 574.86 2.91
0 5 -1 531.71 3.15
0 5 -1 549.85 3.13
0 -5 0 33.94 0.68
0 -5 0 36.45 0.90
0 5 0 31.77 0.82
0 5 0 32.89 0.74
0 -5 -1 214.87 1.72
0 -5 -1 206.68 2.15
0 5 1 181.16 1.99
0 5 1 206.23 1.72
0 -5 -2 62.96 0.96
0 -5 -2 64.70 1.25
0 5 2 59.05 1.19
0 5 2 66.54 0.94
0 -5 -3 6.75 0.37
0 -5 -3 7.02 0.51
0 5 3 6.22 0.43
0 -5 -4 3.03 0.41
0 5 4 2.74 0.35
0 5 4 2.21 0.27
0 -5 -5 -0.14 0.27
0 5 5 0.37 0.23
0 5 5 -0.12 0.18
0 -5 -6 0.70 0.35
0 5 6 1.49 0.33
0 5 6 1.47 0.29
0 -5 -7 239.17 3.03
0 5 7 206.42 2.68
0 -5 -8 160.71 2.62
0 5 8 129.77 2.21
0 -5 -9 116.75 2.37
0 5 9 101.58 2.03
0 -5 -10 136.58 2.68
0 -6 11 2.72 0.53
0 6 -11 3.03 0.72
0 -6 10 23.52 1.02
0 6 -10 26.87 1.27
0 -6 9 25.97 1.00
0 6 -9 27.77 1.21
0 -6 8 68.26 1.54
0 6 -8 71.23 1.72
0 -6 7 16.62 0.74
0 6 -7 16.76 0.86
0 -6 6 171.27 2.17
0 6 -6 172.22 2.39
0 -6 5 18.99 0.70
0 6 -5 18.75 0.84
0 -6 4 333.40 2.70
0 6 -4 312.97 2.35
0 6 -4 312.36 2.95
0 -6 3 1698.62 6.00
0 6 -3 1491.28 5.55
0 6 -3 1589.12 6.45
0 -6 2 1124.11 4.61
0 6 -2 1003.41 4.67
0 6 -2 1064.90 4.99
0 -6 1 288.90 2.19
0 -6 1 287.51 2.68
0 6 -1 258.32 2.44
0 6 -1 292.71 2.48
0 -6 0 6.35 0.35
0 -6 0 6.98 0.51
0 6 0 5.81 0.43
0 6 0 7.10 0.47
0 -6 -1 12.53 0.63
0 6 1 10.09 0.55
0 6 1 12.94 0.55
0 -6 -2 65.60 1.39
0 6 2 60.22 1.33
0 -6 -3 34.20 1.06
0 6 3 30.29 0.98
0 -6 -4 0.82 0.35
0 6 4 0.72 0.25
0 -6 -5 35.25 1.19
0 6 5 32.93 1.11
0 -6 -6 90.65 1.92
0 6 6 82.40 1.78
0 -6 -7 20.16 1.02
0 6 7 17.32 0.86
0 -6 -8 13.43 0.92
0 6 8 12.18 0.78
0 -6 -9 35.57 1.47
0 6 9 32.11 1.25
0 -7 10 13.51 0.84
0 7 -10 15.21 1.13
0 -7 9 59.72 1.58
0 7 -9 58.01 1.76
0 -7 8 6.49 0.55
0 7 -8 7.47 0.78
0 -7 7 150.17 2.23
0 7 -7 141.00 2.44
0 -7 6 0.59 0.27
0 7 -6 0.61 0.39
0 -7 5 10.01 0.57
0 7 -5 9.35 0.72
0 -7 4 14.35 0.63
0 7 -4 15.08 0.82
0 7 -3 78.37 1.37
0 7 -3 83.94 1.60
0 -7 2 28.86 0.96
0 7 -2 29.58 0.88
0 7 -2 30.60 0.98
0 -7 1 84.94 1.62
0 7 -1 77.70 1.47
0 7 -1 82.69 1.45
0 -7 0 247.80 2.78
0 7 0 209.04 2.48
0 -7 -1 3.73 0.47
0 7 1 4.03 0.43
0 -7 -2 613.91 4.58
0 7 2 544.67 4.28
0 -7 -3 30.93 1.13
0 7 3 27.55 1.02
0 -7 -4 27.92 1.11
0 7 4 27.06 1.04
0 -7 -5 41.57 1.37
0 7 5 34.82 1.21
0 -7 -6 3.21 0.57
0 7 6 2.85 0.45
0 -7 -7 38.09 1.43
0 7 7 33.94 1.27
0 7 8 2.03 0.49
0 8 -9 8.56 0.96
0 8 -8 85.04 2.11
0 8 -7 6.41 0.80
0 8 -6 1.00 0.53
0 8 -5 5.94 0.70
0 8 -4 54.55 1.47
0 -8 3 0.25 0.35
0 8 -3 0.49 0.25
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-7 -4 9 28.63 1.19
7 4 -9 26.73 1.25
-7 -4 8 105.29 2.17
7 4 -8 106.68 2.17
-7 -4 7 19.12 0.94
7 4 -7 18.81 0.98
-7 -4 6 4.13 0.49
-7 -4 5 1.06 0.35
-7 -4 4 32.79 1.19
-7 -4 3 5.49 0.57
-7 -4 2 109.32 2.19
-7 -4 1 4.89 0.55
-7 -4 0 57.47 1.66
-7 -4 -1 24.11 1.13
-7 -4 -2 2.29 0.51
-7 -5 10 4.44 0.61
7 5 -10 4.20 0.78
-7 -5 9 8.00 0.70
7 5 -9 7.33 0.90
-7 -5 8 6.82 0.65
7 5 -8 7.49 0.86
-7 -5 7 30.03 1.23
-7 -5 6 -0.02 0.33
-7 -5 5 6.57 0.63
-7 -5 4 72.66 1.84
-7 -5 3 44.37 1.47
-7 -5 2 7.18 0.70
-7 -5 1 1.29 0.45
-7 -5 0 17.99 1.02
-7 -6 7 6.32 0.68
-7 -6 6 23.58 1.13
-7 -6 5 4.30 0.59
-7 -6 4 0.76 0.41
-7 -6 3 28.92 1.25
-7 -6 2 2.70 0.51
-8 5 5 12.22 0.90
-8 5 4 11.46 0.88
-8 5 3 4.77 0.57
8 -5 -3 2.85 0.63
8 -5 -2 13.12 1.02
-8 4 7 1.35 0.53
-8 4 6 57.15 1.74
8 -4 -6 59.27 1.86
-8 4 5 0.45 0.41
8 -4 -5 -0.53 0.47
-8 4 4 2.23 0.47
8 -4 -4 1.35 0.57
-8 4 3 19.08 0.98
8 -4 -3 17.79 1.11
-8 4 2 91.14 1.96
8 -4 -2 82.36 2.09
8 -4 -1 10.40 0.94
-8 4 0 16.31 0.92
-8 4 0 14.33 1.04
-8 4 -1 77.74 1.94
-8 4 -1 77.80 2.11
-8 3 8 7.92 0.78
8 -3 -8 8.08 0.90
-8 3 7 31.77 1.27
8 -3 -7 33.57 1.41
-8 3 6 0.31 0.37
8 -3 -6 0.74 0.53
-8 3 5 58.09 1.64
8 -3 -5 58.37 1.74
-8 3 4 20.59 0.98
8 -3 -4 20.22 1.11
-8 3 3 4.69 0.57
8 -3 -3 3.95 0.68
-8 3 2 24.75 1.04
8 -3 -2 23.93 1.17
8 -3 -1 0.68 0.49
8 -3 0 12.24 0.96
-8 3 -1 0.80 0.41
-8 3 -1 1.68 0.59
-8 2 9 2.13 0.49
8 -2 -9 2.85 0.70
-8 2 8 23.13 1.11
8 -2 -8 24.77 1.27
-8 2 7 46.03 1.49
8 -2 -7 45.81 1.56
-8 2 6 119.76 2.33
8 -2 -6 120.02 2.42
-8 2 5 0.25 0.35
8 -2 -5 0.08 0.47
-8 2 4 7.76 0.65
8 -2 -4 7.80 0.78
-8 2 3 2.37 0.49
8 -2 -3 2.09 0.57
-8 2 2 61.55 1.60
8 -2 -2 56.43 1.64
-8 2 1 4.50 0.53
8 -2 -1 2.25 0.61
8 -2 0 15.62 0.96
-8 1 10 11.32 0.84
-8 1 9 59.85 1.74
8 -1 -9 60.67 1.86
-8 1 8 0.74 0.37
8 -1 -8 0.53 0.51
-8 1 7 -0.20 0.33
8 -1 -7 -0.02 0.47
-8 1 6 73.85 1.82
8 -1 -6 73.87 1.88
-8 1 5 5.65 0.59
8 -1 -5 6.18 0.74
-8 1 4 38.36 1.29
8 -1 -4 36.58 1.33
-8 1 3 3.42 0.51
8 -1 -3 2.44 0.55
-8 1 2 504.06 4.48
8 -1 -2 489.77 4.40
-8 1 1 120.10 2.19
8 -1 -1 120.25 2.21
-8 0 10 1.02 0.43
8 0 -10 0.80 0.59
-8 0 9 1.62 0.45
8 0 -9 1.13 0.59
-8 0 8 59.72 1.68
8 0 -8 65.09 1.84
-8 0 7 11.97 0.80
8 0 -7 11.15 0.90
-8 0 6 53.63 1.56
8 0 -6 54.34 1.60
-8 0 5 37.29 1.29
8 0 -5 36.06 1.31
-8 0 4 2.80 0.47
8 0 -4 2.44 0.53
-8 0 3 29.45 1.15
8 0 -3 30.03 1.19
-8 0 2 32.20 1.17
-8 0 0 0.90 0.43
-8 0 -1 26.79 1.13
8 0 1 21.84 0.98
8 0 2 14.12 0.84
-8 -1 10 160.55 2.82
8 1 -10 159.18 2.95
-8 -1 9 153.57 2.70
8 1 -9 158.69 2.82
-8 -1 8 0.76 0.41
8 1 -8 -0.14 0.43
-8 -1 7 46.97 1.47
8 1 -7 52.01 1.60
-8 -1 6 -0.10 0.31
8 1 -6 -0.31 0.45
-8 -1 5 -0.20 0.27
-8 -1 5 0.61 0.33
8 1 -5 0.61 0.49
-8 -1 4 3.27 0.49
-8 -1 4 3.44 0.47
8 1 -4 3.27 0.61
-8 -1 3 28.20 1.06
-8 -1 2 43.15 1.33
-8 -1 1 8.02 0.68
-8 -1 0 100.89 2.11
-8 -1 -1 5.20 0.63
8 1 2 28.61 1.21
-8 -2 10 5.20 0.63
8 2 -10 5.71 0.84
-8 -2 9 76.39 1.92
-8 -2 9 81.03 1.86
8 2 -9 77.63 2.05
-8 -2 8 5.65 0.61
-8 -2 8 5.96 0.57
8 2 -8 5.92 0.78
-8 -2 7 3.46 0.53
-8 -2 7 3.25 0.51
8 2 -7 3.56 0.61
-8 -2 6 -0.25 0.31
-8 -2 6 -0.68 0.29
8 2 -6 -0.02 0.51
-8 -2 5 254.19 3.17
-8 -2 4 24.85 1.06
-8 -2 3 71.53 1.74
-8 -2 2 11.85 0.80
-8 -2 1 73.48 1.82
-8 -2 0 4.03 0.59
-8 -2 -1 2.70 0.53
-8 -3 10 13.12 0.88
-8 -3 10 13.94 0.88
8 3 -10 13.84 1.08
-8 -3 9 41.86 1.45
-8 -3 9 47.40 1.51
8 3 -9 45.56 1.62
-8 -3 8 83.80 1.96
8 3 -8 83.22 2.03
-8 -3 7 1.19 0.39
8 3 -7 1.41 0.55
-8 -3 6 32.65 1.23
-8 -3 5 11.75 0.80
-8 -3 4 15.29 0.88
-8 -3 3 0.18 0.37
-8 -3 2 8.84 0.74
-8 -3 1 5.87 0.65
-8 -3 0 0.10 0.37
-8 -4 9 65.01 1.84
8 4 -9 66.87 1.94
-8 -4 8 14.72 0.92
-8 -4 7 4.93 0.61
-8 -4 6 1.84 0.47
-8 -4 5 30.68 1.25
-8 -4 4 4.50 0.61
-8 -4 3 93.21 2.15
-8 -4 2 11.01 0.84
-8 -4 1 34.82 1.39
-8 -5 6 82.77 2.09
-8 -5 5 104.61 2.35
-8 -5 4 223.96 3.42
9 -2 -6 2.74 0.72
-9 2 5 18.50 1.02
9 -2 -5 20.06 1.19
-9 2 4 1.80 0.47
9 -2 -4 2.48 0.68
-9 2 3 8.68 0.76
9 -2 -3 7.96 0.90
-9 2 2 43.96 1.45
9 -2 -2 42.18 1.56
9 -1 -7 9.78 0.96
-9 1 6 -0.51 0.37
9 -1 -6 0.14 0.55
-9 1 5 0.78 0.43
9 -1 -5 0.63 0.55
-9 1 4 13.82 0.88
9 -1 -4 12.16 0.96
-9 1 3 0.61 0.43
9 -1 -3 -0.23 0.51
-9 1 2 7.08 0.72
9 0 -7 38.89 1.56
-9 0 6 33.69 1.33
9 0 -6 35.02 1.45
-9 0 5 9.93 0.78
9 0 -5 10.05 0.94
-9 0 4 34.26 1.33
9 0 -4 34.90 1.43
-9 0 3 6.28 0.65
9 1 -8 32.36 1.45
9 1 -7 20.69 1.19
-9 -1 6 4.28 0.63
9 1 -6 4.28 0.74
-9 -1 5 10.58 0.80
9 2 -7 15.94 1.08
-9 -2 5 15.43 0.96
-9 -2 4 30.66 1.25
-9 -2 3 1.13 0.51
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 20236
_shelx_res_file
;
p1bar.res created by SHELXL-2014/7
TITL p1bar_a.res in P-1
REM Old TITL p1bar_a.res in P-1
REM SHELXT solution in P-1
REM R1 0.092, Rweak 0.004, Alpha 0.028, Orientation as input
REM Formula found by SHELXT: C10 Cl2 O4
CELL 0.71073 7.0204 7.7661 10.5392 97.733 109.293 90.217
ZERR 2 0.0006 0.0006 0.0008 0.001 0.001 0.001
LATT 1
SFAC C H Cl O
UNIT 20 16 4 8
EQIV $1 +X,-1+Y,+Z
EQIV $2 1-X,-Y,-Z
L.S. 4
PLAN 5
TEMP -100
CONF
HTAB C5 O1_$1
HTAB C10 O3_$2
BOND $H
list 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.036800 0.195500
FVAR 0.77549
CL1 3 0.819535 0.483418 0.832586 11.00000 0.02835 0.02741 =
0.01490 -0.00131 0.00920 -0.00009
CL2 3 0.744776 0.080685 0.717496 11.00000 0.03392 0.02289 =
0.01804 0.00740 0.00730 -0.00098
O1 4 0.769158 0.767001 0.400545 11.00000 0.05049 0.01523 =
0.02656 0.00216 0.01241 0.00037
O2 4 0.692773 0.556167 0.222097 11.00000 0.02807 0.01808 =
0.01747 0.00521 0.00659 -0.00018
O3 4 0.509328 0.173883 0.161372 11.00000 0.02533 0.02690 =
0.01743 0.00099 0.00214 -0.00576
O4 4 0.847441 0.208838 0.217515 11.00000 0.02353 0.02479 =
0.01364 -0.00047 0.00555 0.00294
C1 1 0.737953 0.474474 0.438038 11.00000 0.01421 0.01576 =
0.01686 0.00259 0.00452 0.00098
C2 1 0.770754 0.530104 0.575299 11.00000 0.01523 0.01614 =
0.01883 -0.00038 0.00563 0.00081
AFIX 43
H2 2 0.790414 0.650809 0.609393 11.00000 -1.20000
AFIX 0
C3 1 0.774829 0.410143 0.662306 11.00000 0.01558 0.02166 =
0.01394 0.00005 0.00522 0.00111
C4 1 0.744454 0.233176 0.612302 11.00000 0.01827 0.01957 =
0.01638 0.00495 0.00487 0.00028
C5 1 0.712160 0.176615 0.475927 11.00000 0.02162 0.01552 =
0.01712 0.00191 0.00483 -0.00030
AFIX 43
H5 2 0.692109 0.055784 0.442305 11.00000 -1.20000
AFIX 0
C6 1 0.709030 0.296231 0.388198 11.00000 0.01550 0.01650 =
0.01430 0.00112 0.00335 0.00024
C7 1 0.735703 0.615390 0.353692 11.00000 0.01681 0.01666 =
0.02043 0.00365 0.00591 0.00187
C8 1 0.682921 0.689090 0.136117 11.00000 0.02922 0.02367 =
0.02434 0.01155 0.00984 0.00378
AFIX 137
H8A 2 0.638965 0.635191 0.040812 11.00000 -1.50000
H8B 2 0.816834 0.747283 0.160332 11.00000 -1.50000
H8C 2 0.586307 0.774636 0.149097 11.00000 -1.50000
AFIX 0
C9 1 0.672740 0.222056 0.242023 11.00000 0.02416 0.01246 =
0.01504 0.00301 0.00488 0.00086
C10 1 0.829706 0.146622 0.077830 11.00000 0.03422 0.02610 =
0.01468 -0.00008 0.00974 0.00290
AFIX 137
H10A 2 0.764012 0.232979 0.020013 11.00000 -1.50000
H10B 2 0.748530 0.036527 0.047428 11.00000 -1.50000
H10C 2 0.964593 0.128319 0.071658 11.00000 -1.50000
AFIX 0
HKLF 4
REM p1bar_a.res in P-1
REM R1 = 0.0256 for 2417 Fo > 4sig(Fo) and 0.0274 for all 2582 data
REM 147 parameters refined using 0 restraints
END
WGHT 0.0368 0.1955
REM Highest difference peak 0.449, deepest hole -0.210, 1-sigma level 0.048
Q1 1 0.7371 0.5408 0.3948 11.00000 0.05 0.45
Q2 1 0.6944 0.2631 0.3199 11.00000 0.05 0.41
Q3 1 0.7206 0.2397 0.4355 11.00000 0.05 0.36
Q4 1 0.7575 0.4993 0.5034 11.00000 0.05 0.35
Q5 1 0.7670 0.4673 0.6163 11.00000 0.05 0.35
;
_shelx_res_checksum 59690
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.81953(5) 0.48342(4) 0.83259(3) 0.02349(9) Uani d 1 . .
Cl Cl2 0.74478(5) 0.08068(4) 0.71750(3) 0.02487(9) Uani d 1 . .
O O1 0.76916(17) 0.76700(12) 0.40055(10) 0.0310(2) Uani d 1 . .
O O2 0.69277(14) 0.55617(11) 0.22210(9) 0.02121(18) Uani d 1 . .
O O3 0.50933(14) 0.17388(12) 0.16137(9) 0.02470(19) Uani d 1 . .
O O4 0.84744(13) 0.20884(11) 0.21752(8) 0.02113(18) Uani d 1 . .
C C1 0.73795(16) 0.47447(14) 0.43804(11) 0.0158(2) Uani d 1 . .
C C2 0.77075(17) 0.53010(15) 0.57530(12) 0.0170(2) Uani d 1 . .
H H2 0.7904 0.6508 0.6094 0.020 Uiso calc 1 . .
C C3 0.77483(17) 0.41014(15) 0.66231(11) 0.0172(2) Uani d 1 . .
C C4 0.74445(17) 0.23318(15) 0.61230(12) 0.0181(2) Uani d 1 . .
C C5 0.71216(18) 0.17662(15) 0.47593(12) 0.0185(2) Uani d 1 . .
H H5 0.6921 0.0558 0.4423 0.022 Uiso calc 1 . .
C C6 0.70903(17) 0.29623(14) 0.38820(11) 0.0159(2) Uani d 1 . .
C C7 0.73570(17) 0.61539(15) 0.35369(12) 0.0179(2) Uani d 1 . .
C C8 0.6829(2) 0.68909(17) 0.13612(13) 0.0247(3) Uani d 1 . .
H H8A 0.6390 0.6352 0.0408 0.037 Uiso calc 1 . .
H H8B 0.8168 0.7473 0.1603 0.037 Uiso calc 1 . .
H H8C 0.5863 0.7746 0.1491 0.037 Uiso calc 1 . .
C C9 0.67274(18) 0.22206(14) 0.24202(12) 0.0175(2) Uani d 1 . .
C C10 0.8297(2) 0.14662(17) 0.07783(12) 0.0249(3) Uani d 1 . .
H H10A 0.7640 0.2330 0.0200 0.037 Uiso calc 1 . .
H H10B 0.7485 0.0365 0.0474 0.037 Uiso calc 1 . .
H H10C 0.9646 0.1283 0.0717 0.037 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.02835(16) 0.02741(16) 0.01490(15) -0.00009(11) 0.00920(12) -0.00131(11)
Cl2 0.03392(18) 0.02289(16) 0.01804(15) -0.00098(12) 0.00730(12) 0.00740(11)
O1 0.0505(6) 0.0152(4) 0.0266(5) 0.0004(4) 0.0124(4) 0.0022(3)
O2 0.0281(4) 0.0181(4) 0.0175(4) -0.0002(3) 0.0066(3) 0.0052(3)
O3 0.0253(5) 0.0269(4) 0.0174(4) -0.0058(3) 0.0021(3) 0.0010(3)
O4 0.0235(4) 0.0248(4) 0.0136(4) 0.0029(3) 0.0056(3) -0.0005(3)
C1 0.0142(5) 0.0158(5) 0.0169(5) 0.0010(4) 0.0045(4) 0.0026(4)
C2 0.0152(5) 0.0161(5) 0.0188(5) 0.0008(4) 0.0056(4) -0.0004(4)
C3 0.0156(5) 0.0217(5) 0.0139(5) 0.0011(4) 0.0052(4) 0.0000(4)
C4 0.0183(5) 0.0196(5) 0.0164(5) 0.0003(4) 0.0049(4) 0.0050(4)
C5 0.0216(5) 0.0155(5) 0.0171(5) -0.0003(4) 0.0048(4) 0.0019(4)
C6 0.0155(5) 0.0165(5) 0.0143(5) 0.0002(4) 0.0034(4) 0.0011(4)
C7 0.0168(5) 0.0167(5) 0.0204(5) 0.0019(4) 0.0059(4) 0.0036(4)
C8 0.0292(6) 0.0237(6) 0.0243(6) 0.0038(5) 0.0098(5) 0.0115(5)
C9 0.0242(6) 0.0125(5) 0.0150(5) 0.0009(4) 0.0049(4) 0.0030(4)
C10 0.0342(7) 0.0261(6) 0.0147(5) 0.0029(5) 0.0097(5) -0.0001(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'
Cl Cl 0.1484 0.1585 '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
C7 O2 C8 . . 115.05(9) ?
C9 O4 C10 . . 115.31(10) ?
C2 C1 C6 . . 119.63(10) ?
C2 C1 C7 . . 115.67(10) ?
C6 C1 C7 . . 124.70(10) ?
C1 C2 H2 . . 119.8 ?
C3 C2 C1 . . 120.33(10) ?
C3 C2 H2 . . 119.8 ?
C2 C3 Cl1 . . 119.14(9) ?
C2 C3 C4 . . 119.92(10) ?
C4 C3 Cl1 . . 120.94(9) ?
C3 C4 Cl2 . . 121.06(9) ?
C5 C4 Cl2 . . 118.80(9) ?
C5 C4 C3 . . 120.14(10) ?
C4 C5 H5 . . 119.9 ?
C4 C5 C6 . . 120.23(10) ?
C6 C5 H5 . . 119.9 ?
C1 C6 C9 . . 124.00(10) ?
C5 C6 C1 . . 119.74(10) ?
C5 C6 C9 . . 116.26(10) ?
O1 C7 O2 . . 123.60(11) ?
O1 C7 C1 . . 123.11(11) ?
O2 C7 C1 . . 113.29(9) ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 O4 . . 125.21(11) ?
O3 C9 C6 . . 124.09(11) ?
O4 C9 C6 . . 110.60(10) ?
O4 C10 H10A . . 109.5 ?
O4 C10 H10B . . 109.5 ?
O4 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
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
Cl1 C3 . 1.7305(12) ?
Cl2 C4 . 1.7272(12) ?
O1 C7 . 1.2042(15) ?
O2 C7 . 1.3330(15) ?
O2 C8 . 1.4500(14) ?
O3 C9 . 1.2022(15) ?
O4 C9 . 1.3359(15) ?
O4 C10 . 1.4503(14) ?
C1 C2 . 1.3940(16) ?
C1 C6 . 1.4018(15) ?
C1 C7 . 1.4969(15) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.3865(16) ?
C3 C4 . 1.3931(16) ?
C4 C5 . 1.3871(16) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.3915(15) ?
C6 C9 . 1.5069(16) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
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
C5 H5 O1 1_545 0.95 2.33 3.2327(15) 159.1
C10 H10B O3 2_655 0.98 2.68 3.5380(16) 146.8
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
Cl1 C3 C4 Cl2 . . . . 1.42(14) ?
Cl1 C3 C4 C5 . . . . -178.93(9) ?
Cl2 C4 C5 C6 . . . . 179.38(9) ?
C1 C2 C3 Cl1 . . . . 179.08(9) ?
C1 C2 C3 C4 . . . . -0.50(17) ?
C1 C6 C9 O3 . . . . -101.05(14) ?
C1 C6 C9 O4 . . . . 82.36(13) ?
C2 C1 C6 C5 . . . . 0.37(17) ?
C2 C1 C6 C9 . . . . -179.92(10) ?
C2 C1 C7 O1 . . . . 3.39(17) ?
C2 C1 C7 O2 . . . . -176.51(10) ?
C2 C3 C4 Cl2 . . . . -179.00(8) ?
C2 C3 C4 C5 . . . . 0.65(17) ?
C3 C4 C5 C6 . . . . -0.28(18) ?
C4 C5 C6 C1 . . . . -0.23(17) ?
C4 C5 C6 C9 . . . . -179.96(10) ?
C5 C6 C9 O3 . . . . 78.67(15) ?
C5 C6 C9 O4 . . . . -97.92(12) ?
C6 C1 C2 C3 . . . . 0.00(17) ?
C6 C1 C7 O1 . . . . -176.90(12) ?
C6 C1 C7 O2 . . . . 3.20(16) ?
C7 C1 C2 C3 . . . . 179.72(10) ?
C7 C1 C6 C5 . . . . -179.33(10) ?
C7 C1 C6 C9 . . . . 0.38(18) ?
C8 O2 C7 O1 . . . . -1.71(17) ?
C8 O2 C7 C1 . . . . 178.18(9) ?
C10 O4 C9 O3 . . . . 6.33(17) ?
C10 O4 C9 C6 . . . . -177.12(9) ?
_cod_database_fobs_code 1564916