#------------------------------------------------------------------------------
#$Date: 2020-11-25 07:11:19 +0200 (Wed, 25 Nov 2020) $
#$Revision: 259242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022278.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_2022278
loop_
_publ_author_name
'Rutherford, Ryan Noboru'
'Ura, Shinji'
'Chan, Tak-Hang'
'Fukumoto, Kozo'
'Nishioka, Takanori'
'Renzetti, Andrea'
_publ_section_title
;
Dibenzoate esters of cis-tetralin-2,3-diol as analogs of
(--)-epigallocatechin gallate: synthesis and crystal structure of
anticancer drug candidates
;
_journal_coeditor_code OP3007
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229620014916
_journal_volume 76
_journal_year 2020
_chemical_formula_iupac 'C30 H32 O10'
_chemical_formula_moiety 'C30 H32 O10'
_chemical_formula_sum 'C30 H32 O10'
_chemical_formula_weight 552.55
_chemical_name_systematic
;
(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl
bis(3,4,5-trimethoxybenzoate)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha 90
_cell_angle_beta 117.432(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.147(8)
_cell_length_b 20.697(13)
_cell_length_c 12.702(9)
_cell_measurement_reflns_used 7542
_cell_measurement_temperature 193.4
_cell_measurement_theta_max 27.4850
_cell_measurement_theta_min 3.1594
_cell_volume 2834(3)
_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 193.4
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method 'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71075
_diffrn_reflns_av_R_equivalents 0.0510
_diffrn_reflns_av_unetI/netI 0.0536
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 19152
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.316
_diffrn_reflns_theta_min 3.159
_exptl_absorpt_coefficient_mu 0.097
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.5513
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details DTABSCOR
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.295
_exptl_crystal_description prism
_exptl_crystal_F_000 1168
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.207
_refine_diff_density_min -0.198
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.154
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 367
_refine_ls_number_reflns 6351
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.154
_refine_ls_R_factor_all 0.1139
_refine_ls_R_factor_gt 0.0696
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1431
_refine_ls_wR_factor_ref 0.1635
_reflns_number_gt 4312
_reflns_number_total 6351
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file op3007sup1.cif
_cod_data_source_block 5
_cod_database_code 2022278
_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
;
-1 0 -1 2.64 0.32
-1 0 -1 2.80 0.45
-1 0 -1 3.52 0.79
1 0 1 4.22 0.66
1 0 -2 2.56 0.44
-1 0 2 2.54 0.76
1 0 -2 2.18 0.66
-1 0 2 2.20 0.51
1 -1 1 146.89 3.07
-1 1 -1 138.93 3.34
1 1 1 144.72 2.92
-1 -1 -1 138.75 2.97
-1 1 -1 144.15 2.87
-1 -1 -1 142.56 3.25
-2 0 1 0.33 0.45
2 0 -1 0.44 0.37
2 0 -1 1.47 0.71
-2 0 1 0.38 0.47
1 1 -2 1.90 0.39
1 1 -2 2.42 0.77
1 -1 -2 1.76 0.67
-1 1 2 2.39 0.62
-1 1 2 1.50 0.64
1 -1 -2 1.51 0.37
-1 -1 2 2.37 0.47
-1 -1 2 3.42 0.86
0 -3 -1 13.31 1.16
0 -3 -1 13.47 0.85
0 3 1 12.82 0.85
0 3 1 14.96 0.90
0 -3 1 14.91 1.00
0 3 -1 13.97 0.85
0 3 -1 12.84 0.86
0 -3 1 13.49 0.82
-2 -1 1 960.20 5.99
2 -1 -1 960.34 5.42
2 1 -1 968.80 5.37
-1 -3 0 80.77 2.15
1 3 0 77.02 1.96
-1 3 0 87.21 2.11
-1 3 1 188.19 3.94
1 -3 -1 191.65 4.08
1 -3 -1 205.10 3.92
-1 3 1 197.79 3.84
1 3 -1 189.70 4.05
-1 -3 1 202.45 4.29
1 3 -1 184.82 3.69
-1 -3 1 188.40 3.80
0 0 -2 1248.78 7.18
0 0 2 1275.79 7.42
1 2 1 44.92 1.44
-1 -2 -1 41.11 1.19
-1 2 -1 41.12 1.12
1 -2 1 43.20 1.19
1 2 1 36.61 1.32
-1 2 -1 45.24 2.08
1 -2 1 41.21 1.59
0 1 2 673.85 5.13
0 1 -2 660.55 4.65
0 -1 -2 672.80 5.02
1 -2 -2 704.04 5.49
1 2 -2 688.93 5.94
1 2 -2 717.36 4.80
-2 0 0 1060.47 6.44
-2 0 2 1613.80 8.94
2 2 -1 762.49 5.45
-2 -2 1 792.90 5.26
2 2 -1 760.72 4.87
-2 2 1 766.51 5.10
2 -1 0 289.64 1.84
-2 1 0 287.36 1.83
-2 -1 0 292.35 3.22
2 -1 0 283.51 2.75
-2 1 0 297.51 2.79
0 4 0 206.24 4.39
0 -4 0 206.12 3.93
0 4 0 204.84 3.92
0 -4 0 205.91 4.42
2 1 -2 905.03 5.88
-2 -1 2 936.78 6.48
-2 1 2 944.86 6.41
0 2 -2 37.67 1.39
0 2 2 40.38 2.59
0 -2 -2 38.51 2.16
0 -2 2 42.62 1.59
0 2 -2 36.30 1.68
0 -2 2 37.53 1.46
0 -2 -2 38.14 1.47
0 2 2 39.32 1.47
-2 -2 0 71.53 2.14
-2 -2 0 76.69 1.84
2 2 0 67.18 1.82
2 -2 0 74.05 1.82
2 -2 0 70.81 1.69
-2 2 0 70.07 1.71
-2 2 0 66.46 1.56
2 2 -2 1.72 0.50
-2 2 2 2.25 0.78
-2 -2 2 2.19 0.62
2 2 -2 1.49 0.40
2 -2 -2 1.17 0.36
-2 -2 2 2.04 0.64
-2 2 2 2.21 0.77
-1 3 -1 2478.44 11.72
-1 -3 -1 2514.41 12.18
1 -3 1 2488.93 10.67
-1 -3 -1 2509.81 13.31
1 3 1 2478.06 12.03
0 -4 -1 158.60 3.76
0 4 -1 163.25 3.13
0 -4 -1 173.56 3.67
0 -4 -1 175.91 3.82
0 -4 1 169.26 3.87
0 -4 1 162.86 3.15
1 -3 -2 958.51 6.13
-1 3 2 964.39 6.30
-1 -3 2 945.44 5.84
1 4 0 6.82 0.68
-1 -4 0 6.43 0.97
-1 -4 0 5.88 0.76
1 4 0 5.31 0.70
1 -4 0 8.08 0.82
-1 4 0 6.78 0.72
1 4 -1 20.01 0.97
-1 -4 1 21.44 1.24
-1 -4 1 20.50 1.16
-1 4 1 25.59 1.77
1 -4 -1 22.50 1.65
1 -4 -1 20.38 1.13
2 3 -1 88.74 2.90
2 -3 -1 101.22 2.61
-2 3 1 89.51 2.28
-2 3 1 99.59 2.21
2 -3 -1 90.31 2.02
-2 -3 1 91.09 2.46
-2 -3 1 93.75 2.49
0 3 2 2008.91 11.19
0 -3 2 1987.17 9.84
0 3 -2 1973.39 9.58
-1 0 -2 1.14 0.51
1 0 2 1.60 0.40
2 3 0 153.49 3.32
-2 -3 0 162.24 3.85
-2 -3 0 166.65 3.58
2 -3 0 164.37 3.51
-2 3 0 158.92 3.42
-2 3 0 168.79 3.33
2 -3 0 158.21 3.18
2 -3 -2 1853.43 9.62
-2 3 2 1891.19 9.67
-2 -3 2 1864.43 10.80
-1 0 3 502.01 4.77
1 0 -3 526.71 5.27
-2 0 -1 1.38 0.39
-2 0 -1 1.36 0.67
-2 0 -1 1.36 0.32
-1 1 -2 413.83 4.10
-1 -1 -2 413.34 3.66
1 1 2 420.53 3.82
1 1 2 416.76 4.57
1 -1 2 411.37 4.07
-1 1 -2 410.39 3.98
0 -5 0 0.26 0.39
0 5 0 0.50 0.17
0 -5 0 -0.34 0.82
1 -1 -3 278.93 4.05
-1 1 3 267.28 3.64
1 1 -3 256.47 4.06
-2 0 3 1.92 1.02
2 0 -3 0.25 0.83
-2 1 -1 7.77 0.45
2 -1 1 9.14 1.22
-2 1 -1 7.99 0.72
2 -1 1 6.14 0.65
-2 -1 -1 7.59 0.46
-2 -1 -1 6.40 0.95
2 1 1 8.98 0.55
-1 -4 -1 404.42 4.57
-1 -4 -1 408.75 4.38
1 -4 1 407.99 3.92
-1 4 -1 419.82 2.67
1 -4 1 416.44 2.65
2 -1 -3 126.93 3.60
2 1 -3 113.81 3.14
-2 1 3 120.92 3.15
-2 -1 3 113.31 2.96
1 -4 -2 25.90 1.95
-1 4 2 29.38 1.56
1 -4 -2 26.63 1.48
1 4 -2 27.11 1.12
-1 -4 2 25.78 1.10
-1 -4 2 26.09 1.79
3 0 -1 3084.51 13.30
3 0 -2 0.70 0.74
-3 0 2 1.22 1.38
-3 0 2 1.28 0.74
-2 -4 1 25.97 1.26
-2 -4 1 26.54 1.42
2 -4 -1 25.14 1.04
-2 4 1 27.61 1.14
2 -4 -1 30.62 1.53
1 2 2 3814.10 17.48
1 -2 2 3870.07 17.34
3 1 -1 1307.47 6.79
3 -1 -1 1304.44 6.95
-3 -1 1 1338.17 7.04
-3 1 1 1318.44 6.93
-3 -1 1 1344.80 8.55
-3 1 2 1318.31 7.98
-3 -1 2 1345.57 8.52
3 1 -2 1355.20 8.70
-3 1 2 1301.48 7.92
-1 2 3 1.10 0.56
-1 -2 3 0.83 0.52
-1 -2 3 1.23 0.75
1 -2 -3 2.63 1.39
0 -5 -1 0.26 0.52
0 5 -1 0.49 0.27
0 -5 1 0.77 0.35
0 -5 -1 0.69 0.60
0 -5 -1 0.21 0.80
0 -5 1 1.42 1.24
-2 -2 -1 452.52 3.47
2 -2 1 445.11 3.93
-2 2 -1 457.74 3.97
2 -2 1 454.97 3.35
-1 -5 0 138.06 3.30
-1 -5 0 142.95 3.67
1 5 0 136.60 3.22
1 -5 0 143.40 3.48
1 -5 -1 143.76 3.66
-1 -5 1 151.39 3.83
1 5 -1 152.10 3.30
1 -5 -1 148.68 3.10
-1 5 1 167.06 3.83
-1 -5 1 151.58 3.35
0 4 -2 9940.89 38.70
0 -4 2 9964.47 38.97
0 4 2 9999.00 23.74
-2 2 3 362.97 4.09
2 -2 -3 359.10 4.52
-2 -2 3 376.65 4.58
0 0 3 0.22 0.59
0 0 -3 0.53 0.47
-2 -4 0 124.97 3.09
2 4 0 109.95 2.77
-2 4 0 115.10 2.30
-2 4 0 116.42 2.84
2 -4 0 123.01 2.46
2 -4 0 116.45 2.95
3 2 -1 389.48 3.35
-3 2 1 407.28 3.69
3 -2 -1 395.86 3.66
-3 -2 1 409.46 4.44
-3 -2 1 400.75 3.52
-3 -2 2 437.54 4.31
-3 -2 2 447.78 5.20
-3 2 2 450.11 4.48
-2 -4 2 92.28 2.55
-2 -4 2 90.40 2.80
2 -4 -2 90.09 2.42
-2 4 2 100.47 3.01
0 1 3 1173.96 8.58
0 -1 3 1198.76 8.02
1 -3 2 26.42 1.91
-1 -3 -2 25.01 1.60
-1 3 -2 27.49 1.15
1 -3 2 26.00 1.32
-1 3 -2 25.60 1.08
-1 -3 -2 25.36 1.28
1 3 2 29.65 3.03
-3 0 0 0.29 0.81
1 -3 -3 70.97 2.58
-1 3 3 60.61 2.38
-1 -3 3 67.85 2.38
-1 -3 3 66.53 2.20
-2 3 -1 15.01 0.82
2 3 1 13.28 0.83
-2 -3 -1 10.21 1.04
-2 -3 -1 14.79 0.97
-2 3 -1 14.64 0.85
-2 3 -1 14.48 1.40
2 -3 1 14.94 0.96
-3 -1 0 710.49 3.64
3 -1 0 705.86 3.29
-3 -1 0 720.12 6.13
3 0 -3 69.78 2.95
-3 0 3 81.51 2.59
0 -2 -3 1972.84 11.59
0 -2 3 1942.99 11.78
0 -2 3 1999.32 11.19
-2 3 3 407.52 4.54
-2 -3 3 410.01 4.23
-2 -3 3 415.76 5.48
-3 1 3 2.45 0.85
-3 -1 3 3.38 0.95
3 1 -3 4.82 1.14
3 -1 -3 3.05 1.01
-1 -5 -1 266.13 3.72
-1 -5 -1 256.72 3.62
1 -5 1 259.70 3.46
1 -5 -2 17.17 1.69
1 -5 -2 17.64 1.52
-1 5 2 20.12 2.50
-1 -5 2 15.38 1.11
1 5 -2 13.95 0.83
-1 -5 2 16.62 1.27
-3 -3 1 165.31 4.10
-3 -3 1 188.71 4.06
3 3 -1 179.54 3.87
-3 3 1 170.09 3.72
3 -3 -1 178.30 3.91
3 -3 -1 184.75 3.85
-3 3 1 189.66 4.08
0 -6 0 245.76 2.54
-3 3 2 523.71 4.39
3 -3 -2 505.84 5.01
2 -5 -1 10.66 0.57
-2 5 1 15.87 1.65
2 -5 -1 11.62 1.36
-2 -5 1 14.18 2.51
-2 -5 1 10.76 1.01
-3 -2 0 72.03 1.75
-3 2 0 68.94 1.65
3 -2 0 69.62 2.01
-3 -2 0 75.88 2.55
3 2 0 68.77 1.66
3 -2 0 68.85 1.59
-3 2 0 73.52 2.08
-3 2 3 697.38 5.85
3 -2 -3 688.15 6.45
-3 -2 3 682.94 5.97
-3 -2 3 720.84 6.83
0 5 2 12.11 2.33
0 -5 -2 9.65 1.27
0 -5 2 8.14 1.53
0 5 -2 8.43 0.61
0 -5 2 12.34 2.02
0 -3 -3 219.45 5.06
0 3 3 209.68 5.80
0 -3 3 198.32 4.79
0 -3 3 187.03 4.26
0 6 -1 64.63 1.58
0 -6 1 70.78 1.90
0 -6 -1 68.24 1.98
0 -6 -1 71.57 2.61
0 -6 1 69.94 2.40
0 -6 -1 71.95 2.14
-1 4 -2 3437.09 15.39
1 -4 2 3556.57 15.92
-1 -6 0 431.58 4.23
-1 -6 0 441.01 5.02
1 -6 0 427.22 2.29
-2 5 0 10.17 1.13
2 -5 0 8.63 1.13
-2 -5 0 7.54 0.95
-2 -5 0 6.73 0.89
1 -6 -1 10.09 1.17
-1 -6 1 11.73 1.16
1 -6 -1 13.16 0.83
1 6 -1 11.38 0.81
1 -6 -1 12.73 1.74
-1 -6 1 13.19 0.84
-2 5 2 227.14 3.22
-2 -5 2 228.78 3.61
-2 -5 2 216.32 4.73
2 -5 -2 228.66 2.52
-1 -4 3 287.47 3.91
-1 -4 3 285.22 4.33
-1 4 3 275.13 3.86
1 -4 -3 268.64 5.49
-2 -4 -1 815.23 6.21
-2 4 -1 788.83 4.94
2 -4 1 821.03 5.86
-2 0 -2 1667.46 9.14
-2 0 -2 1686.48 10.92
-2 0 -2 1731.06 8.91
-2 -4 3 148.72 3.61
-2 4 3 159.96 3.83
-2 -4 3 158.72 4.21
2 -4 -3 145.73 3.95
3 3 0 674.13 4.67
3 -3 0 699.13 5.05
3 -3 0 677.62 4.57
-3 3 0 689.35 4.64
-2 1 -2 16.61 2.14
-2 1 -2 14.70 1.03
-2 -1 -2 13.57 0.80
-2 -1 -2 15.21 1.36
-2 1 -2 16.98 1.42
2 1 2 17.13 1.58
2 0 -4 569.86 6.45
-2 0 4 588.39 5.82
-3 -4 1 399.77 4.94
-3 -4 1 393.91 4.14
-3 4 1 377.12 3.25
3 -4 -1 391.84 4.14
3 -4 -1 372.41 3.19
3 -4 -2 21.13 1.35
3 -4 -2 21.64 0.98
-3 -4 2 24.14 2.29
-3 4 2 25.68 1.27
-3 3 3 66.87 2.35
3 -3 -3 63.65 2.37
-3 -3 3 64.57 2.65
-3 -3 3 69.57 4.04
-2 1 4 72.53 2.63
-2 -1 4 65.13 2.32
2 -1 -4 71.11 2.90
2 1 -4 67.71 2.68
1 0 3 535.46 5.57
-1 0 -3 548.58 5.10
1 0 -4 0.54 0.85
-1 0 4 1.40 0.75
1 -1 3 1531.60 10.35
-1 1 -3 1463.89 9.25
-2 -2 -2 872.65 7.95
2 -2 2 864.90 5.97
2 2 2 845.89 5.87
1 1 -4 1639.27 11.20
1 -1 -4 1602.57 11.29
-3 0 -1 259.56 3.83
-1 -6 -1 0.97 1.06
1 -6 1 0.46 0.27
-1 6 -1 0.61 0.13
-1 -6 -1 0.13 0.70
1 -6 1 1.15 0.96
0 4 3 2.40 1.00
0 -4 -3 2.20 0.68
0 -4 3 1.68 0.67
0 -4 3 2.49 0.75
4 0 -2 27.60 1.40
4 0 -2 31.08 3.02
-4 0 2 34.89 3.18
-1 -6 2 4.33 0.87
-1 6 2 6.67 1.42
-1 -6 2 5.98 0.67
1 -6 -2 4.72 0.89
1 6 -2 6.34 1.08
-2 -2 4 80.46 2.94
2 -2 -4 76.48 2.88
-2 2 4 77.99 2.67
-3 1 -1 64.50 1.36
-3 1 -1 62.73 2.14
-3 -1 -1 67.19 1.54
-3 -1 -1 69.46 2.47
-4 1 2 561.39 5.26
-4 -1 2 556.81 5.61
4 1 -2 550.40 4.92
4 -1 -2 545.48 4.87
-4 1 2 547.48 5.27
4 1 -2 547.64 4.87
2 -6 -1 94.12 2.01
-2 -6 1 91.41 2.66
-2 6 1 94.88 2.14
-2 -6 1 96.32 2.98
2 -6 -1 91.70 2.87
1 -2 3 3.63 1.01
-1 -2 -3 2.19 0.80
1 -2 3 2.17 0.62
1 2 3 1.52 0.35
-3 0 4 -0.32 0.72
-1 -2 4 19.86 1.92
1 -2 -4 17.47 1.64
-1 2 4 18.72 1.69
-1 -5 -2 1133.90 8.40
-1 -5 -2 1133.82 9.02
-1 5 -2 1119.93 6.33
1 -5 2 1157.46 6.63
0 -7 0 1.03 0.61
0 7 0 0.76 0.53
0 -7 0 0.21 0.94
-3 1 4 356.15 5.74
-3 -1 4 342.80 4.39
-3 -4 0 39.24 1.53
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-4 -23 -4 2.63 1.82
4 -23 4 3.86 1.97
-4 -23 -4 0.71 1.28
-14 -7 2 -0.09 1.70
-12 -4 -3 -0.67 1.29
9 -12 -14 4.34 2.30
-9 12 14 2.48 1.50
9 12 -14 3.14 1.92
-9 -12 14 2.36 2.04
-12 -11 -1 2.80 1.92
-14 8 11 12.82 2.79
-14 -8 11 8.84 4.57
0 -23 -7 4.78 2.80
0 -23 7 1.40 1.68
-7 -6 -9 3.20 2.31
-15 -6 6 1.51 1.49
-7 -16 -6 -0.11 1.60
-9 -15 -4 2.21 1.88
-14 -10 4 1.50 2.17
3 7 -15 3.40 1.86
-3 7 15 3.07 1.96
3 -7 -15 3.12 1.49
-3 -7 15 3.02 2.06
5 -13 -14 1.77 1.62
-5 13 14 2.05 1.96
-5 -13 14 1.37 0.75
5 13 -14 1.19 1.59
-9 -18 -2 3.74 2.42
-7 -23 6 3.70 2.69
7 -23 -6 3.79 2.40
-9 -21 2 4.86 1.90
-9 -21 2 0.06 0.92
-5 -4 -11 4.25 2.36
-5 4 -11 2.81 1.98
-9 -1 16 2.16 1.89
9 -1 -16 5.56 2.43
-9 1 16 2.12 1.70
9 1 -16 5.29 3.30
-12 -7 14 4.06 1.85
-12 7 14 1.79 1.38
12 7 -14 3.62 2.29
12 -7 -14 2.28 1.80
3 -19 -11 0.78 1.42
3 -19 -11 2.43 1.97
-3 -19 11 0.80 1.51
-4 -13 -10 -0.11 1.92
-15 -5 5 1.54 1.59
-6 -18 -6 0.17 1.57
-5 -18 -7 -0.02 1.66
-5 -22 -4 0.51 1.21
5 -22 4 1.48 1.33
-5 -22 -4 0.98 1.36
-10 -20 6 3.36 1.76
10 -20 -6 1.85 1.33
-10 -20 6 0.91 1.09
-3 -23 -5 1.58 1.71
-3 -23 -5 0.80 1.32
3 -23 5 0.65 0.84
-15 -4 10 2.49 2.46
11 -12 -13 12.99 3.37
-11 -12 13 10.24 2.67
11 12 -13 7.85 3.54
5 0 -16 0.83 1.69
-5 0 16 1.03 0.93
-9 -10 -6 7.22 3.42
-14 -11 8 3.15 2.06
-8 -6 -8 2.20 1.88
-13 -13 3 0.87 1.55
-6 -24 5 3.29 2.22
6 -24 -5 1.02 1.65
-10 11 14 0.19 0.66
10 -11 -14 1.58 1.61
10 11 -14 0.17 0.87
-10 -11 14 2.36 1.92
-1 -25 -4 7.58 2.85
1 -25 4 16.07 3.67
-7 -4 16 1.02 1.44
7 4 -16 1.23 1.77
7 -4 -16 1.35 2.50
-7 4 16 1.86 1.28
-13 -12 2 7.83 2.62
2 14 -13 1.67 1.46
2 -14 -13 4.92 2.49
-10 -9 -5 1.69 1.77
5 -1 -16 0.92 1.17
5 1 -16 2.51 1.50
-5 -1 16 1.65 1.15
-14 -4 1 2.37 1.46
-10 -12 -4 6.01 2.81
13 -2 -14 5.44 2.22
-13 -2 14 4.66 2.56
-13 2 14 12.24 2.96
13 2 -14 3.37 2.79
-1 -9 -13 0.65 1.09
1 -9 13 2.47 1.62
-1 -9 -13 0.44 1.67
0 -6 -14 0.65 0.61
0 -6 14 -0.15 1.42
0 -6 -14 4.95 2.74
0 6 -14 1.19 1.52
-1 -25 5 2.08 1.66
1 -25 -5 1.81 1.83
-13 -14 8 0.70 1.04
0 -17 -11 1.97 2.02
0 -17 11 1.12 0.88
0 -17 -11 2.57 1.34
-3 -22 -6 2.31 1.82
3 -22 6 2.64 1.78
-1 -13 -12 8.05 2.28
-1 -13 -12 4.75 2.11
-1 13 -12 6.80 2.24
-1 -18 -10 3.31 1.93
-1 -18 -10 1.06 1.40
1 -18 10 1.84 0.82
-8 -22 1 0.87 1.16
-8 -22 1 1.10 1.39
8 -22 -1 1.09 1.22
-14 -9 3 2.02 2.30
-15 -3 4 4.38 3.03
-15 3 4 2.80 1.25
0 -24 -6 0.11 1.73
0 -24 6 1.69 2.43
-9 2 16 2.04 1.52
9 2 -16 -0.71 1.54
9 -2 -16 -0.31 1.30
-9 -2 16 1.88 1.41
-9 -13 -5 2.20 1.82
-7 10 15 1.14 1.01
7 -10 -15 1.73 1.53
7 10 -15 2.03 2.34
-7 -10 15 0.46 1.35
0 -19 -10 2.91 1.87
0 -19 -10 0.73 0.70
0 -19 10 1.35 1.08
-14 -6 12 2.95 1.98
-14 6 12 1.68 1.48
14 -6 -12 1.61 1.24
14 6 -12 1.35 1.86
-5 -25 2 1.16 1.62
5 -25 -2 0.57 1.62
7 -22 -8 1.55 1.61
-7 -22 8 2.17 1.27
8 -17 -12 3.57 1.83
-8 -17 12 1.72 1.11
-8 -17 12 8.43 5.74
-9 -20 0 0.39 1.39
-5 -21 -5 0.88 1.70
5 -21 5 0.83 1.08
-5 -21 -5 1.30 1.87
11 -14 -12 2.13 1.64
-11 -14 12 -0.25 1.23
11 14 -12 2.97 2.08
-5 -25 3 3.69 1.95
5 -25 -3 1.70 1.70
-6 10 15 -0.19 1.34
6 -10 -15 1.87 1.67
-6 -10 15 1.37 1.31
6 10 -15 0.64 1.39
-2 -11 -12 -0.16 1.68
-8 4 16 2.53 1.93
-8 -4 16 1.18 1.63
8 -4 -16 1.24 1.78
8 4 -16 1.63 1.76
-4 -22 9 1.57 1.54
4 -22 -9 3.13 2.02
-7 -11 -8 1.06 2.60
-5 2 16 4.73 2.10
5 2 -16 4.52 2.56
5 -2 -16 1.98 1.77
-5 -2 16 3.29 4.17
-4 -21 -6 0.73 0.91
-4 -21 -6 3.42 1.98
4 -21 6 -0.08 1.13
7 -19 -11 2.62 1.89
-7 -19 11 2.04 1.72
-3 -8 -12 3.09 2.82
-9 9 15 2.26 1.62
9 -9 -15 2.67 2.29
9 9 -15 3.08 1.82
-9 -9 15 2.23 1.86
1 -26 2 4.26 2.81
-1 -26 -2 0.54 1.61
-12 -13 0 -0.12 1.51
0 -22 -8 1.35 2.19
0 -22 8 1.04 1.42
4 -23 -8 1.90 1.93
-4 -23 8 0.90 1.09
6 -4 -16 0.84 1.60
6 4 -16 0.73 1.46
-6 4 16 2.08 1.32
-6 -4 16 -0.08 1.18
1 -18 -11 1.91 1.38
1 -18 -11 3.38 2.00
-1 -18 11 1.92 2.69
-15 6 9 0.46 1.05
-15 -6 9 1.13 1.40
1 -9 -14 1.90 1.61
-1 -9 14 1.17 1.03
-11 -13 -2 0.64 1.78
11 -18 -8 1.40 1.26
-11 -18 8 1.69 1.84
-11 -18 8 1.95 1.44
3 -23 -8 3.51 1.98
-3 -23 8 1.76 1.53
9 -21 -7 1.30 1.50
-9 -21 7 0.72 1.11
-9 -21 7 0.40 1.18
1 -13 -13 13.34 3.04
1 -13 -13 9.99 2.28
1 13 -13 9.36 2.35
-12 -16 3 6.52 1.87
5 -23 3 1.50 1.63
-5 -23 -3 2.49 2.23
-4 0 -12 3.04 1.59
-6 -14 -8 1.40 1.92
-14 -11 5 3.74 1.97
1 -26 -3 0.99 1.66
-1 -26 3 0.58 1.50
-4 -25 -1 1.43 1.74
4 -25 1 1.31 1.59
-10 -19 1 -0.05 1.35
-6 -6 -10 1.26 1.69
2 -26 1 1.17 1.72
-2 -26 -1 2.12 2.14
-2 5 15 1.24 1.44
-2 -5 15 2.35 1.23
2 5 -15 3.01 1.86
2 -5 -15 0.55 1.20
-10 -4 -6 2.93 1.58
-7 -14 -7 3.13 2.80
14 0 -13 3.52 2.33
-14 0 13 0.70 1.27
3 15 -13 0.99 1.33
3 -15 -13 3.35 2.14
3 -15 -13 2.78 2.26
-4 -1 -12 1.36 2.07
-4 1 -12 0.00 1.30
-15 0 11 -0.15 1.12
-8 -20 -2 1.85 1.51
3 -12 -14 1.27 1.34
-3 12 14 1.75 1.95
3 12 -14 1.57 1.47
-3 -12 14 1.14 1.20
13 3 -14 1.90 2.43
13 -3 -14 1.12 1.39
-13 -3 14 -0.12 1.34
-13 3 14 0.42 1.84
-10 -20 3 1.23 1.31
2 -26 -3 5.34 2.52
-2 -26 3 12.12 3.45
13 10 -12 4.41 3.00
-13 10 12 2.33 1.68
-13 -10 12 2.00 2.55
13 -10 -12 3.90 2.04
-8 13 14 2.30 2.02
8 -13 -14 2.38 2.33
-8 -13 14 3.95 2.10
8 13 -14 4.36 2.72
-11 -16 0 4.02 2.27
14 -1 -13 1.23 1.36
14 1 -13 2.69 1.74
-14 -1 13 0.18 1.00
-14 1 13 0.72 1.18
-6 -11 -9 0.63 1.87
-3 -24 -4 4.15 2.53
3 -24 4 2.06 1.32
-15 -1 11 9.96 2.86
-15 1 11 15.56 3.05
-15 -7 7 2.26 1.59
-7 -18 -5 0.75 1.73
3 -22 -9 2.60 2.46
-3 -22 9 1.01 1.39
-11 -17 1 6.15 2.30
-4 -18 -8 2.51 2.46
9 -3 -16 1.52 2.30
9 3 -16 0.50 1.56
-9 3 16 1.27 1.02
-9 -3 16 1.90 1.11
3 -26 -1 4.62 2.40
-3 -26 1 0.86 1.63
-12 -5 -3 2.01 1.63
-10 -16 -2 2.49 2.28
5 -22 -9 2.73 2.47
-5 -22 9 1.55 1.86
-12 -15 10 2.55 1.81
12 15 -10 1.16 1.32
12 -15 -10 0.36 1.22
-12 -9 -2 2.29 2.48
3 -26 -2 1.05 1.63
-3 -26 2 1.44 1.75
8 -22 -7 1.11 1.73
-8 -22 7 0.89 0.84
-1 -16 -11 0.83 1.04
-1 -16 -11 1.13 1.43
1 -16 11 1.21 1.05
-4 -25 5 4.10 2.54
4 -25 -5 1.38 1.96
-4 -9 15 1.21 1.38
4 -9 -15 0.76 1.49
-4 9 15 1.39 1.43
-5 5 -11 2.09 2.05
-5 -5 -11 0.86 1.71
10 8 -15 1.98 2.04
-10 8 15 2.28 1.72
-10 -8 15 4.43 2.29
10 -8 -15 0.70 1.58
-8 -11 -7 1.40 1.83
-13 -14 4 1.64 1.66
2 -23 6 0.99 1.05
-2 -23 -6 0.92 1.82
-15 -5 10 0.83 0.98
-15 5 10 2.00 1.10
-4 -2 -12 1.55 1.99
-4 2 -12 2.04 1.54
-5 -3 16 0.74 1.24
-5 3 16 1.65 1.30
5 -3 -16 0.63 1.68
5 3 -16 0.67 1.57
-15 -7 8 -0.06 1.35
-9 -6 -7 0.78 1.78
-5 -25 1 1.84 2.06
5 -25 -1 2.85 2.20
4 -24 3 2.43 1.91
-4 -24 -3 2.23 2.41
-15 -4 4 0.92 1.19
9 -19 -10 4.06 2.43
-9 -19 10 0.70 1.04
-9 -19 10 2.28 1.46
-13 -6 -1 2.92 2.21
-11 -11 -3 6.89 2.87
11 -6 -15 0.32 1.40
-11 -6 15 3.10 2.43
-11 6 15 1.01 1.02
11 6 -15 1.37 1.57
-12 0 15 1.08 1.44
12 0 -15 0.41 1.41
-8 10 15 4.69 2.32
-8 -10 15 6.86 2.25
8 -10 -15 3.51 2.88
8 10 -15 9.07 4.83
7 -5 -16 1.14 1.99
7 5 -16 2.34 1.42
-7 5 16 2.22 0.87
-7 -5 16 2.18 1.75
-14 -10 10 3.94 2.15
-2 6 -13 1.23 1.63
-2 -6 -13 -1.18 1.90
10 -18 -10 4.88 3.92
-10 -18 10 5.32 3.49
-10 -18 10 5.82 3.33
-4 -16 -9 0.19 1.45
14 2 -13 18.31 3.18
14 -2 -13 17.24 2.87
-14 -2 13 11.69 7.09
-14 2 13 18.18 3.35
-13 -11 1 0.80 1.63
-6 16 13 1.70 0.83
6 -16 -13 3.23 2.55
-6 -16 13 1.37 1.65
-8 -19 -3 0.60 1.53
-15 2 11 1.05 1.15
-15 -2 11 1.83 1.45
-14 -5 1 4.67 1.59
2 -11 -14 5.68 2.21
-2 11 14 3.11 2.36
-2 -11 14 5.39 1.94
2 11 -14 5.57 3.87
-6 -22 -3 2.64 1.85
-6 -22 -3 2.71 1.94
6 -22 3 0.90 1.50
-9 -17 -3 0.88 1.52
-6 -21 -4 2.91 1.55
12 1 -15 2.18 1.86
-12 -1 15 0.52 1.06
-12 1 15 0.35 1.33
12 -1 -15 2.98 2.19
-2 -17 -10 7.47 2.76
-2 -17 -10 3.79 2.61
2 -17 10 3.42 2.37
12 -14 -11 6.08 2.35
12 14 -11 1.54 1.48
-12 -14 11 5.61 2.80
-15 -6 5 1.49 1.60
-1 -20 -9 3.41 2.12
-1 -20 -9 3.82 2.06
1 -20 9 3.70 2.98
-8 -16 -5 8.21 3.48
1 -16 -12 1.18 1.34
1 -16 -12 3.57 1.74
-1 -16 12 1.59 1.75
-5 -25 4 0.82 1.61
5 -25 -4 4.25 2.44
3 -24 -7 5.30 2.55
-3 -24 7 2.17 1.35
-8 -21 -1 1.06 1.80
0 -26 -3 1.61 2.61
0 -26 3 1.35 2.34
10 -20 -7 1.26 2.06
-10 -20 7 2.32 1.90
-10 -20 7 0.75 0.90
-11 10 14 0.59 0.97
11 -10 -14 0.50 1.44
11 10 -14 0.70 1.36
-11 -10 14 -0.58 1.18
5 -18 -12 1.76 2.07
-5 -18 12 1.33 1.36
5 -16 -13 7.99 2.82
13 -13 -10 1.15 1.19
-13 -13 10 3.96 2.46
13 13 -10 5.38 2.29
-11 -8 -4 4.01 2.43
-4 -13 14 1.16 1.37
-4 13 14 2.61 1.41
4 13 -14 1.26 1.41
4 -13 -14 3.01 1.75
5 10 -15 1.64 1.75
5 -10 -15 0.36 1.72
-5 -10 15 3.34 1.74
-5 10 15 1.44 0.74
5 -23 -8 1.21 1.71
-5 -23 8 3.74 2.41
4 -21 -10 1.04 2.38
-4 -21 10 3.18 2.50
-14 -11 9 2.47 1.57
-7 -7 -9 1.62 1.74
-2 -19 -9 2.30 1.90
2 -19 9 1.04 1.10
-12 -17 6 0.73 1.19
-5 -14 -9 -0.12 1.81
-15 -7 6 2.04 1.38
-2 -24 -5 0.57 1.43
2 -24 5 1.47 2.26
2 -23 -8 1.90 2.20
-2 -23 8 0.03 0.79
-3 -21 -7 0.48 1.43
3 -21 7 1.68 1.47
-13 -8 13 4.01 2.46
13 -8 -13 6.50 3.03
13 8 -13 6.58 2.34
-13 8 13 2.17 1.24
5 -21 -10 0.84 1.78
-5 -21 10 1.10 1.37
8 -5 -16 1.13 1.60
8 5 -16 3.24 3.13
-8 -5 16 0.85 1.24
-8 5 16 1.76 1.24
10 -17 -11 1.61 1.49
-10 -17 11 2.55 2.16
-10 -17 11 1.59 1.65
6 -18 -12 1.83 2.40
-6 -18 12 1.47 1.51
1 -20 -10 1.90 1.68
1 -20 -10 3.40 1.79
-1 -20 10 1.51 1.36
-8 -7 -8 0.64 1.67
13 -4 -14 1.46 1.58
13 4 -14 2.83 2.08
-13 -4 14 3.20 2.14
-13 4 14 3.09 1.79
9 -20 -9 2.49 2.32
-9 -20 9 1.23 1.01
-9 -20 9 1.13 1.25
12 2 -15 4.26 2.37
12 -2 -15 4.99 2.29
-12 -2 15 2.07 2.07
-12 2 15 1.99 2.12
-6 -24 0 2.29 2.38
6 -24 0 2.19 2.10
6 -5 -16 1.72 1.87
6 5 -16 1.40 2.50
-6 -5 16 2.53 1.91
-6 5 16 3.28 1.86
9 -18 -11 1.83 1.73
-9 -18 11 -0.05 1.08
-9 -18 11 1.68 1.90
-14 -8 2 2.12 2.25
-12 -16 9 4.01 1.84
-12 -16 9 1.47 1.71
12 -16 -9 1.78 1.36
-8 -14 -6 3.09 2.66
-12 -17 5 1.80 0.96
3 -26 0 0.77 0.97
-3 -26 0 2.80 1.94
-4 -3 -12 2.67 2.12
-4 3 -12 0.67 1.41
4 -24 -7 2.01 1.52
-4 -24 7 1.31 1.71
0 -25 -5 1.40 1.64
0 -25 5 2.30 1.97
-2 -22 -7 4.60 3.58
-2 -22 -7 4.05 1.99
2 -22 7 3.05 1.73
3 -8 -15 1.19 1.00
-3 -8 15 0.95 0.99
-3 8 15 0.97 1.62
3 8 -15 1.06 1.43
-7 -23 0 4.87 2.57
7 -23 0 3.81 2.26
-7 -23 0 2.76 1.76
0 -7 14 1.24 0.95
0 -7 -14 1.18 1.87
0 -7 -14 -0.08 0.94
0 7 -14 1.29 1.55
-4 -10 -11 0.50 1.90
9 -4 -16 2.59 1.77
9 4 -16 3.21 1.79
-9 4 16 1.73 1.85
-9 -4 16 2.61 1.93
12 8 -14 1.11 1.51
12 -8 -14 2.35 2.41
-12 -8 14 0.27 1.70
-12 8 14 1.10 1.21
14 3 -13 2.52 2.05
-14 3 13 0.93 0.86
14 -3 -13 2.65 2.05
-14 -3 13 0.48 1.20
-11 -15 -1 1.32 1.82
-3 -26 3 1.67 1.85
3 -26 -3 3.90 2.76
10 -19 -9 0.74 1.40
-10 -19 9 0.87 0.87
-10 -19 9 3.04 1.83
13 -12 -11 3.07 2.22
13 12 -11 4.16 2.47
0 -15 -12 1.48 1.58
0 -15 -12 -0.47 1.22
2 -24 -7 0.55 1.56
-2 -24 7 1.29 1.34
-7 16 13 2.62 1.57
7 -16 -13 3.97 2.35
-7 -16 13 5.31 2.41
-5 -20 -6 2.35 2.05
-14 7 12 2.01 1.55
14 -7 -12 2.19 1.24
14 7 -12 0.95 1.84
2 -17 -12 1.36 2.10
2 -17 -12 0.67 1.32
-2 -17 12 1.82 2.02
5 -4 -16 0.77 1.66
-5 4 16 2.60 1.82
-5 -4 16 4.71 2.10
5 4 -16 1.85 1.65
-10 0 16 4.17 1.91
10 0 -16 5.26 2.10
10 14 -13 1.12 1.59
10 -14 -13 0.45 1.42
-10 -14 13 3.01 1.65
2 -19 -11 2.29 1.85
-2 -19 11 1.43 0.97
4 -18 -12 1.77 1.73
-4 -18 12 0.84 1.13
6 -24 -6 3.68 2.39
-6 -24 6 6.82 2.76
8 -20 -10 5.47 2.52
-8 -20 10 7.33 4.09
9 -15 -13 2.09 2.27
9 15 -13 1.87 1.97
-9 -15 13 0.28 1.19
2 -22 -9 0.29 1.54
-2 -22 9 2.30 1.18
3 -21 -10 1.89 1.54
-3 -21 10 1.89 1.53
-5 -24 -2 8.84 2.61
5 -24 2 2.82 2.02
-6 -22 9 2.12 2.45
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT2018 (Sheldrick, 2015a)'
;
_shelx_hkl_checksum 22199
_shelx_res_file
;
TITL shelx_trans_a.res in P2(1)/n
shelx_trans.res
created by SHELXL-2018/3 at 14:43:02 on 20-Oct-2020
REM Old TITL AR-30A
REM SHELXT solution in P2(1)/n: R1 0.215, Rweak 0.210, Alpha 0.057
REM 1.153 for 176 systematic absences, Orientation as input
REM Formula found by SHELXT: C31 O9
CELL 0.71075 12.1473 20.6974 12.7019 90 117.432 90
ZERR 4 0.0084 0.0132 0.0088 0 0.005 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O
UNIT 120 128 40
L.S. 20
PLAN 2
TEMP -79.75
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.060300 0.255500
FVAR 0.32381
O5 3 -0.534324 -0.896530 -0.491695 11.00000 0.05163 0.05114 =
0.04968 0.01391 0.02602 0.00796
O8 3 -0.063149 -0.484928 -0.264026 11.00000 0.04106 0.04794 =
0.05707 -0.01413 0.02370 -0.00986
O10 3 -0.421623 -0.608875 -0.369392 11.00000 0.04742 0.06156 =
0.06935 -0.02330 0.03895 -0.01630
O1 3 -0.410982 -0.782236 -0.766341 11.00000 0.05904 0.04586 =
0.07062 -0.00255 0.04713 -0.00291
O9 3 -0.272269 -0.508819 -0.252696 11.00000 0.04696 0.06728 =
0.06038 -0.02737 0.02846 -0.00688
O4 3 -0.733629 -0.833437 -0.504059 11.00000 0.05896 0.05651 =
0.05235 0.00160 0.03744 -0.00450
O3 3 -0.836227 -0.734628 -0.653859 11.00000 0.05399 0.05696 =
0.06653 0.01095 0.04069 0.01500
O7 3 -0.068246 -0.647431 -0.577265 11.00000 0.07913 0.06317 =
0.08023 -0.02052 0.06170 -0.02109
O2 3 -0.508957 -0.685208 -0.804403 11.00000 0.08780 0.05796 =
0.08519 0.02554 0.06149 0.01544
O6 3 -0.213213 -0.716040 -0.585380 11.00000 0.09025 0.07612 =
0.12906 -0.06023 0.08943 -0.04102
C22 1 -0.179457 -0.624298 -0.467519 11.00000 0.04148 0.03608 =
0.04128 0.00225 0.02356 0.00051
C23 1 -0.100528 -0.573997 -0.403230 11.00000 0.03928 0.03712 =
0.04236 0.00317 0.02173 0.00015
AFIX 43
H23 2 -0.026053 -0.566066 -0.408242 11.00000 -1.20000
AFIX 0
C16 1 -0.576356 -0.845015 -0.567752 11.00000 0.04109 0.03731 =
0.03524 0.00064 0.01625 -0.00052
C17 1 -0.518120 -0.822242 -0.632857 11.00000 0.03908 0.04234 =
0.04214 -0.00253 0.02122 0.00057
AFIX 43
H17 2 -0.446908 -0.843725 -0.628220 11.00000 -1.20000
AFIX 0
C24 1 -0.132785 -0.535620 -0.331596 11.00000 0.03611 0.03256 =
0.04114 -0.00084 0.01572 -0.00300
C15 1 -0.681754 -0.813831 -0.575354 11.00000 0.04160 0.04362 =
0.03905 -0.00348 0.02335 -0.00244
C25 1 -0.243693 -0.547379 -0.325255 11.00000 0.03977 0.04396 =
0.04066 -0.00561 0.02098 -0.00113
C13 1 -0.671252 -0.737026 -0.714949 11.00000 0.04544 0.04030 =
0.03907 0.00073 0.02054 0.00309
AFIX 43
H13 2 -0.702920 -0.700265 -0.764722 11.00000 -1.20000
AFIX 0
C26 1 -0.319080 -0.599434 -0.386749 11.00000 0.03762 0.04345 =
0.04502 -0.00412 0.02375 -0.00345
C27 1 -0.287583 -0.637957 -0.458545 11.00000 0.04473 0.03635 =
0.04516 -0.00416 0.02336 -0.00375
AFIX 43
H27 2 -0.338999 -0.673186 -0.501047 11.00000 -1.20000
AFIX 0
C14 1 -0.731126 -0.760707 -0.651199 11.00000 0.03647 0.04643 =
0.04049 -0.00277 0.02018 0.00416
C12 1 -0.564460 -0.768106 -0.704456 11.00000 0.04387 0.03995 =
0.03737 -0.00212 0.02277 -0.00080
C21 1 -0.146152 -0.662295 -0.548006 11.00000 0.04521 0.03929 =
0.05100 -0.00523 0.02686 -0.00525
C11 1 -0.494865 -0.739579 -0.764630 11.00000 0.05510 0.04633 =
0.04903 0.00069 0.03059 0.00338
C4 1 -0.177249 -0.879602 -0.692276 11.00000 0.03934 0.05874 =
0.05676 -0.01450 0.02851 -0.00833
C5 1 -0.238516 -0.870019 -0.815157 11.00000 0.04631 0.05054 =
0.05724 -0.01008 0.03499 -0.00761
C10 1 -0.247633 -0.922536 -0.888542 11.00000 0.05518 0.06239 =
0.06055 -0.01598 0.03344 -0.00927
AFIX 43
H10 2 -0.289511 -0.916916 -0.972157 11.00000 -1.20000
AFIX 0
C28 1 0.057621 -0.475371 -0.257169 11.00000 0.04471 0.05659 =
0.06659 -0.00665 0.02801 -0.01182
AFIX 137
H28A 2 0.102045 -0.441634 -0.198753 11.00000 -1.50000
H28B 2 0.048105 -0.462181 -0.335020 11.00000 -1.50000
H28C 2 0.104755 -0.515805 -0.233077 11.00000 -1.50000
AFIX 0
C20 1 -0.421195 -0.926648 -0.477230 11.00000 0.06271 0.06110 =
0.05150 0.01589 0.02711 0.02020
AFIX 137
H20A 2 -0.396467 -0.960181 -0.416071 11.00000 -1.50000
H20B 2 -0.355552 -0.894039 -0.453290 11.00000 -1.50000
H20C 2 -0.434660 -0.946199 -0.552497 11.00000 -1.50000
AFIX 0
C7 1 -0.128610 -0.940035 -0.647025 11.00000 0.04103 0.07164 =
0.06006 -0.00284 0.02006 -0.00234
AFIX 43
H7 2 -0.088559 -0.946604 -0.563626 11.00000 -1.20000
AFIX 0
C8 1 -0.137568 -0.990894 -0.721573 11.00000 0.04736 0.05120 =
0.09320 -0.00951 0.03147 -0.00376
AFIX 43
H8 2 -0.102523 -1.031730 -0.689360 11.00000 -1.20000
AFIX 0
C9 1 -0.197735 -0.981865 -0.842954 11.00000 0.05478 0.05690 =
0.07954 -0.02695 0.03251 -0.01214
AFIX 43
H9 2 -0.204577 -1.016519 -0.894666 11.00000 -1.20000
AFIX 0
C30 1 -0.495934 -0.664506 -0.422623 11.00000 0.05301 0.06260 =
0.08569 -0.02511 0.04267 -0.02193
AFIX 137
H30A 2 -0.443400 -0.703145 -0.399175 11.00000 -1.50000
H30B 2 -0.535756 -0.660060 -0.509144 11.00000 -1.50000
H30C 2 -0.559692 -0.668526 -0.396115 11.00000 -1.50000
AFIX 0
C1 1 -0.308028 -0.758415 -0.785502 11.00000 0.06848 0.04844 =
0.08519 -0.00294 0.06024 -0.00704
AFIX 13
H1 2 -0.325391 -0.713680 -0.818984 11.00000 -1.20000
AFIX 0
C6 1 -0.290164 -0.804819 -0.870051 11.00000 0.06951 0.05873 =
0.06583 -0.00389 0.05098 -0.00282
AFIX 23
H6A 2 -0.371033 -0.811385 -0.941016 11.00000 -1.20000
H6B 2 -0.233138 -0.784768 -0.896544 11.00000 -1.20000
AFIX 0
C3 1 -0.165675 -0.825111 -0.607038 11.00000 0.05189 0.07838 =
0.06168 -0.02604 0.02895 -0.00555
AFIX 23
H3A 2 -0.224050 -0.833192 -0.574052 11.00000 -1.20000
H3B 2 -0.080588 -0.825177 -0.540246 11.00000 -1.20000
AFIX 0
C2 1 -0.192516 -0.759319 -0.665603 11.00000 0.06725 0.06429 =
0.09616 -0.04190 0.06305 -0.02411
AFIX 13
H2 2 -0.119290 -0.744180 -0.674891 11.00000 -1.20000
AFIX 0
C18 1 -0.886992 -0.677632 -0.723888 11.00000 0.07000 0.05721 =
0.09834 0.02160 0.05417 0.02653
AFIX 137
H18A 2 -0.825022 -0.643004 -0.695129 11.00000 -1.50000
H18B 2 -0.960837 -0.663973 -0.717325 11.00000 -1.50000
H18C 2 -0.909800 -0.686979 -0.807053 11.00000 -1.50000
AFIX 0
C29 1 -0.378632 -0.468063 -0.312921 11.00000 0.06776 0.06319 =
0.11108 -0.02535 0.04898 0.00516
AFIX 137
H29A 2 -0.386657 -0.439387 -0.255441 11.00000 -1.50000
H29B 2 -0.453246 -0.494839 -0.351972 11.00000 -1.50000
H29C 2 -0.368699 -0.442105 -0.372516 11.00000 -1.50000
AFIX 0
C19 1 -0.825344 -0.882484 -0.553729 11.00000 0.06831 0.09927 =
0.07533 -0.00193 0.04078 -0.03008
AFIX 137
H19A 2 -0.856009 -0.894023 -0.497085 11.00000 -1.50000
H19B 2 -0.788930 -0.920687 -0.571186 11.00000 -1.50000
H19C 2 -0.894300 -0.866544 -0.627148 11.00000 -1.50000
AFIX 0
HKLF 4
REM shelx_trans_a.res in P2(1)/n
REM wR2 = 0.1635, GooF = S = 1.154, Restrained GooF = 1.154 for all data
REM R1 = 0.0696 for 4312 Fo > 4sig(Fo) and 0.1139 for all 6351 data
REM 367 parameters refined using 0 restraints
END
WGHT 0.0603 0.2514
REM Highest difference peak 0.207, deepest hole -0.198, 1-sigma level 0.039
Q1 1 -0.3194 -0.8536 -0.5947 11.00000 0.05 0.21
Q2 1 -0.0357 -0.6813 -0.5232 11.00000 0.05 0.19
;
_shelx_res_checksum 6764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O O5 -0.53432(15) -0.89653(8) -0.49170(14) 0.0498(4) Uani d 1 . .
O O8 -0.06315(14) -0.48493(8) -0.26403(14) 0.0483(4) Uani d 1 . .
O O10 -0.42162(15) -0.60887(8) -0.36939(16) 0.0547(5) Uani d 1 . .
O O1 -0.41098(16) -0.78224(7) -0.76634(15) 0.0518(5) Uani d 1 . .
O O9 -0.27227(15) -0.50882(8) -0.25270(15) 0.0568(5) Uani d 1 . .
O O4 -0.73363(16) -0.83344(8) -0.50406(14) 0.0513(4) Uani d 1 . .
O O3 -0.83623(15) -0.73463(8) -0.65386(15) 0.0541(5) Uani d 1 . .
O O7 -0.06825(17) -0.64743(9) -0.57726(17) 0.0644(5) Uani d 1 . .
O O2 -0.50896(18) -0.68521(9) -0.80440(17) 0.0685(6) Uani d 1 . .
O O6 -0.21321(19) -0.71604(9) -0.5854(2) 0.0833(7) Uani d 1 . .
C C22 -0.1795(2) -0.62430(10) -0.46752(19) 0.0379(5) Uani d 1 . .
C C23 -0.1005(2) -0.57400(10) -0.40323(19) 0.0384(5) Uani d 1 . .
H H23 -0.026053 -0.566066 -0.408242 0.046 Uiso calc 1 . .
C C16 -0.5764(2) -0.84501(10) -0.56775(18) 0.0384(5) Uani d 1 . .
C C17 -0.5181(2) -0.82224(11) -0.63286(19) 0.0402(5) Uani d 1 . .
H H17 -0.446908 -0.843725 -0.628220 0.048 Uiso calc 1 . .
C C24 -0.1328(2) -0.53562(10) -0.33160(19) 0.0374(5) Uani d 1 . .
C C15 -0.6818(2) -0.81383(11) -0.57535(19) 0.0396(5) Uani d 1 . .
C C25 -0.2437(2) -0.54738(11) -0.32526(19) 0.0405(5) Uani d 1 . .
C C13 -0.6713(2) -0.73703(11) -0.71495(19) 0.0412(5) Uani d 1 . .
H H13 -0.702920 -0.700265 -0.764722 0.049 Uiso calc 1 . .
C C26 -0.3191(2) -0.59943(11) -0.3867(2) 0.0402(5) Uani d 1 . .
C C27 -0.2876(2) -0.63796(11) -0.4585(2) 0.0411(5) Uani d 1 . .
H H27 -0.338999 -0.673186 -0.501047 0.049 Uiso calc 1 . .
C C14 -0.7311(2) -0.76071(11) -0.65120(19) 0.0402(5) Uani d 1 . .
C C12 -0.5645(2) -0.76811(11) -0.70446(19) 0.0388(5) Uani d 1 . .
C C21 -0.1462(2) -0.66230(11) -0.5480(2) 0.0433(6) Uani d 1 . .
C C11 -0.4949(2) -0.73958(12) -0.7646(2) 0.0476(6) Uani d 1 . .
C C4 -0.1772(2) -0.87960(13) -0.6923(2) 0.0491(6) Uani d 1 . .
C C5 -0.2385(2) -0.87002(12) -0.8152(2) 0.0470(6) Uani d 1 . .
C C10 -0.2476(2) -0.92254(13) -0.8885(2) 0.0567(7) Uani d 1 . .
H H10 -0.289511 -0.916916 -0.972157 0.068 Uiso calc 1 . .
C C28 0.0576(2) -0.47537(12) -0.2572(2) 0.0550(7) Uani d 1 . .
H H28A 0.102045 -0.441634 -0.198753 0.083 Uiso calc 1 . .
H H28B 0.048105 -0.462181 -0.335020 0.083 Uiso calc 1 . .
H H28C 0.104755 -0.515805 -0.233077 0.083 Uiso calc 1 . .
C C20 -0.4212(2) -0.92665(13) -0.4772(2) 0.0581(7) Uani d 1 . .
H H20A -0.396467 -0.960181 -0.416071 0.087 Uiso calc 1 . .
H H20B -0.355552 -0.894039 -0.453290 0.087 Uiso calc 1 . .
H H20C -0.434660 -0.946199 -0.552497 0.087 Uiso calc 1 . .
C C7 -0.1286(2) -0.94004(14) -0.6470(3) 0.0588(7) Uani d 1 . .
H H7 -0.088559 -0.946604 -0.563626 0.071 Uiso calc 1 . .
C C8 -0.1376(2) -0.99089(14) -0.7216(3) 0.0643(8) Uani d 1 . .
H H8 -0.102523 -1.031730 -0.689360 0.077 Uiso calc 1 . .
C C9 -0.1977(2) -0.98186(14) -0.8430(3) 0.0631(8) Uani d 1 . .
H H9 -0.204577 -1.016519 -0.894666 0.076 Uiso calc 1 . .
C C30 -0.4959(2) -0.66451(13) -0.4226(3) 0.0629(8) Uani d 1 . .
H H30A -0.443400 -0.703145 -0.399175 0.094 Uiso calc 1 . .
H H30B -0.535756 -0.660060 -0.509144 0.094 Uiso calc 1 . .
H H30C -0.559692 -0.668526 -0.396115 0.094 Uiso calc 1 . .
C C1 -0.3080(3) -0.75842(13) -0.7855(3) 0.0577(7) Uani d 1 . .
H H1 -0.325391 -0.713680 -0.818984 0.069 Uiso calc 1 . .
C C6 -0.2902(3) -0.80482(12) -0.8701(2) 0.0570(7) Uani d 1 . .
H H6A -0.371033 -0.811385 -0.941016 0.068 Uiso calc 1 . .
H H6B -0.233138 -0.784768 -0.896544 0.068 Uiso calc 1 . .
C C3 -0.1657(3) -0.82511(14) -0.6070(2) 0.0629(8) Uani d 1 . .
H H3A -0.224050 -0.833192 -0.574052 0.075 Uiso calc 1 . .
H H3B -0.080588 -0.825177 -0.540246 0.075 Uiso calc 1 . .
C C2 -0.1925(3) -0.75932(13) -0.6656(3) 0.0660(9) Uani d 1 . .
H H2 -0.119290 -0.744180 -0.674891 0.079 Uiso calc 1 . .
C C18 -0.8870(3) -0.67763(13) -0.7239(3) 0.0692(8) Uani d 1 . .
H H18A -0.825022 -0.643004 -0.695129 0.104 Uiso calc 1 . .
H H18B -0.960837 -0.663973 -0.717325 0.104 Uiso calc 1 . .
H H18C -0.909800 -0.686979 -0.807053 0.104 Uiso calc 1 . .
C C29 -0.3786(3) -0.46806(14) -0.3129(3) 0.0776(9) Uani d 1 . .
H H29A -0.386657 -0.439387 -0.255441 0.116 Uiso calc 1 . .
H H29B -0.453246 -0.494839 -0.351972 0.116 Uiso calc 1 . .
H H29C -0.368699 -0.442105 -0.372516 0.116 Uiso calc 1 . .
C C19 -0.8253(3) -0.88248(16) -0.5537(3) 0.0780(9) Uani d 1 . .
H H19A -0.856009 -0.894023 -0.497085 0.117 Uiso calc 1 . .
H H19B -0.788930 -0.920687 -0.571186 0.117 Uiso calc 1 . .
H H19C -0.894300 -0.866544 -0.627148 0.117 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
O5 0.0516(11) 0.0511(10) 0.0497(10) 0.0080(8) 0.0260(9) 0.0139(8)
O8 0.0411(10) 0.0479(10) 0.0571(10) -0.0099(8) 0.0237(8) -0.0141(8)
O10 0.0474(10) 0.0616(11) 0.0693(12) -0.0163(9) 0.0389(9) -0.0233(9)
O1 0.0590(11) 0.0459(10) 0.0706(12) -0.0029(8) 0.0471(10) -0.0026(8)
O9 0.0470(10) 0.0673(12) 0.0604(11) -0.0069(9) 0.0285(9) -0.0274(9)
O4 0.0590(11) 0.0565(10) 0.0524(10) -0.0045(9) 0.0374(9) 0.0016(8)
O3 0.0540(11) 0.0570(11) 0.0665(11) 0.0150(9) 0.0407(9) 0.0110(9)
O7 0.0791(13) 0.0632(12) 0.0802(13) -0.0211(10) 0.0617(12) -0.0205(10)
O2 0.0878(14) 0.0580(12) 0.0852(14) 0.0154(10) 0.0615(12) 0.0255(10)
O6 0.0903(15) 0.0761(14) 0.1291(18) -0.0410(12) 0.0894(15) -0.0602(13)
C22 0.0415(13) 0.0361(12) 0.0413(12) 0.0005(10) 0.0236(11) 0.0022(10)
C23 0.0393(13) 0.0371(12) 0.0424(12) 0.0002(10) 0.0217(11) 0.0032(10)
C16 0.0411(14) 0.0373(13) 0.0352(12) -0.0005(10) 0.0162(11) 0.0006(10)
C17 0.0391(13) 0.0423(13) 0.0421(12) 0.0006(10) 0.0212(11) -0.0025(10)
C24 0.0361(13) 0.0326(12) 0.0411(12) -0.0030(10) 0.0157(11) -0.0008(10)
C15 0.0416(13) 0.0436(13) 0.0390(12) -0.0024(11) 0.0234(11) -0.0035(10)
C25 0.0398(14) 0.0440(13) 0.0407(13) -0.0011(11) 0.0210(11) -0.0056(10)
C13 0.0454(14) 0.0403(13) 0.0391(12) 0.0031(11) 0.0205(11) 0.0007(10)
C26 0.0376(13) 0.0435(13) 0.0450(13) -0.0034(11) 0.0237(11) -0.0041(10)
C27 0.0447(14) 0.0364(13) 0.0452(13) -0.0037(10) 0.0234(11) -0.0042(10)
C14 0.0365(13) 0.0464(14) 0.0405(12) 0.0042(11) 0.0202(11) -0.0028(10)
C12 0.0439(14) 0.0400(13) 0.0374(12) -0.0008(11) 0.0228(11) -0.0021(10)
C21 0.0452(15) 0.0393(13) 0.0510(14) -0.0053(11) 0.0269(12) -0.0052(11)
C11 0.0551(16) 0.0463(15) 0.0490(14) 0.0034(12) 0.0306(13) 0.0007(12)
C4 0.0393(14) 0.0587(16) 0.0568(16) -0.0083(12) 0.0285(13) -0.0145(13)
C5 0.0463(15) 0.0505(15) 0.0572(15) -0.0076(12) 0.0350(13) -0.0101(12)
C10 0.0552(17) 0.0624(18) 0.0605(16) -0.0093(14) 0.0334(14) -0.0160(14)
C28 0.0447(15) 0.0566(16) 0.0666(17) -0.0118(13) 0.0280(14) -0.0066(13)
C20 0.0627(18) 0.0611(17) 0.0515(15) 0.0202(14) 0.0271(14) 0.0159(13)
C7 0.0410(15) 0.0716(19) 0.0601(17) -0.0023(14) 0.0201(13) -0.0028(15)
C8 0.0474(17) 0.0512(17) 0.093(2) -0.0038(13) 0.0315(17) -0.0095(16)
C9 0.0548(18) 0.0569(18) 0.080(2) -0.0121(14) 0.0325(16) -0.0270(16)
C30 0.0530(17) 0.0626(17) 0.086(2) -0.0219(14) 0.0427(16) -0.0251(15)
C1 0.0685(19) 0.0484(15) 0.085(2) -0.0070(13) 0.0602(18) -0.0029(14)
C6 0.0695(18) 0.0587(17) 0.0658(17) -0.0028(14) 0.0510(15) -0.0039(13)
C3 0.0519(17) 0.078(2) 0.0617(17) -0.0055(15) 0.0290(14) -0.0260(15)
C2 0.0673(19) 0.0643(19) 0.096(2) -0.0241(15) 0.0630(19) -0.0419(17)
C18 0.0700(19) 0.0572(17) 0.098(2) 0.0265(15) 0.0542(18) 0.0216(16)
C29 0.068(2) 0.0632(19) 0.111(3) 0.0052(16) 0.0490(19) -0.0254(18)
C19 0.068(2) 0.099(2) 0.075(2) -0.0301(18) 0.0408(17) -0.0019(18)
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'
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
C16 O5 C20 . . 116.76(18) ?
C24 O8 C28 . . 117.33(18) ?
C26 O10 C30 . . 117.43(18) ?
C11 O1 C1 . . 119.26(19) ?
C25 O9 C29 . . 115.2(2) ?
C15 O4 C19 . . 114.81(19) ?
C14 O3 C18 . . 117.91(18) ?
C21 O6 C2 . . 119.15(19) ?
C23 C22 C27 . . 121.4(2) ?
C23 C22 C21 . . 117.8(2) ?
C27 C22 C21 . . 120.8(2) ?
C22 C23 H23 . . 120.6 ?
C24 C23 C22 . . 118.9(2) ?
C24 C23 H23 . . 120.6 ?
O5 C16 C17 . . 123.7(2) ?
O5 C16 C15 . . 116.13(19) ?
C17 C16 C15 . . 120.1(2) ?
C16 C17 H17 . . 120.1 ?
C12 C17 C16 . . 119.9(2) ?
C12 C17 H17 . . 120.1 ?
O8 C24 C23 . . 124.5(2) ?
O8 C24 C25 . . 115.27(19) ?
C23 C24 C25 . . 120.2(2) ?
O4 C15 C16 . . 120.0(2) ?
O4 C15 C14 . . 120.1(2) ?
C16 C15 C14 . . 119.9(2) ?
O9 C25 C24 . . 118.7(2) ?
O9 C25 C26 . . 121.2(2) ?
C26 C25 C24 . . 120.0(2) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C12 C13 C14 . . 119.3(2) ?
O10 C26 C25 . . 115.40(19) ?
O10 C26 C27 . . 124.5(2) ?
C27 C26 C25 . . 120.1(2) ?
C22 C27 H27 . . 120.3 ?
C26 C27 C22 . . 119.3(2) ?
C26 C27 H27 . . 120.3 ?
O3 C14 C15 . . 115.10(19) ?
O3 C14 C13 . . 124.9(2) ?
C15 C14 C13 . . 120.0(2) ?
C17 C12 C13 . . 120.8(2) ?
C17 C12 C11 . . 119.9(2) ?
C13 C12 C11 . . 119.1(2) ?
O7 C21 O6 . . 122.8(2) ?
O7 C21 C22 . . 125.3(2) ?
O6 C21 C22 . . 111.84(19) ?
O1 C11 C12 . . 110.9(2) ?
O2 C11 O1 . . 124.1(2) ?
O2 C11 C12 . . 125.0(2) ?
C5 C4 C3 . . 121.0(2) ?
C7 C4 C5 . . 119.7(2) ?
C7 C4 C3 . . 119.3(2) ?
C4 C5 C10 . . 118.0(2) ?
C4 C5 C6 . . 122.3(2) ?
C10 C5 C6 . . 119.7(2) ?
C5 C10 H10 . . 119.1 ?
C9 C10 C5 . . 121.9(3) ?
C9 C10 H10 . . 119.1 ?
O8 C28 H28A . . 109.5 ?
O8 C28 H28B . . 109.5 ?
O8 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O5 C20 H20A . . 109.5 ?
O5 C20 H20B . . 109.5 ?
O5 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C4 C7 H7 . . 119.5 ?
C8 C7 C4 . . 121.1(3) ?
C8 C7 H7 . . 119.5 ?
C7 C8 H8 . . 120.2 ?
C9 C8 C7 . . 119.6(3) ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 119.7(3) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
O10 C30 H30A . . 109.5 ?
O10 C30 H30B . . 109.5 ?
O10 C30 H30C . . 109.5 ?
H30A C30 H30B . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O1 C1 H1 . . 110.7 ?
O1 C1 C6 . . 108.3(2) ?
O1 C1 C2 . . 107.1(2) ?
C6 C1 H1 . . 110.7 ?
C2 C1 H1 . . 110.7 ?
C2 C1 C6 . . 109.3(2) ?
C5 C6 C1 . . 113.5(2) ?
C5 C6 H6A . . 108.9 ?
C5 C6 H6B . . 108.9 ?
C1 C6 H6A . . 108.9 ?
C1 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
C4 C3 H3A . . 109.0 ?
C4 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
C2 C3 C4 . . 112.8(2) ?
C2 C3 H3A . . 109.0 ?
C2 C3 H3B . . 109.0 ?
O6 C2 C1 . . 108.3(2) ?
O6 C2 C3 . . 106.0(2) ?
O6 C2 H2 . . 109.8 ?
C1 C2 H2 . . 109.8 ?
C3 C2 C1 . . 113.2(2) ?
C3 C2 H2 . . 109.8 ?
O3 C18 H18A . . 109.5 ?
O3 C18 H18B . . 109.5 ?
O3 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O9 C29 H29A . . 109.5 ?
O9 C29 H29B . . 109.5 ?
O9 C29 H29C . . 109.5 ?
H29A C29 H29B . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O4 C19 H19A . . 109.5 ?
O4 C19 H19B . . 109.5 ?
O4 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 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
O5 C16 . 1.370(3) ?
O5 C20 . 1.442(3) ?
O8 C24 . 1.373(3) ?
O8 C28 . 1.443(3) ?
O10 C26 . 1.375(3) ?
O10 C30 . 1.427(3) ?
O1 C11 . 1.356(3) ?
O1 C1 . 1.465(3) ?
O9 C25 . 1.379(3) ?
O9 C29 . 1.434(3) ?
O4 C15 . 1.381(3) ?
O4 C19 . 1.422(3) ?
O3 C14 . 1.372(3) ?
O3 C18 . 1.434(3) ?
O7 C21 . 1.205(3) ?
O2 C11 . 1.213(3) ?
O6 C21 . 1.330(3) ?
O6 C2 . 1.463(3) ?
C22 C23 . 1.396(3) ?
C22 C27 . 1.399(3) ?
C22 C21 . 1.486(3) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.393(3) ?
C16 C17 . 1.395(3) ?
C16 C15 . 1.397(3) ?
C17 H17 . 0.9500 ?
C17 C12 . 1.388(3) ?
C24 C25 . 1.407(3) ?
C15 C14 . 1.402(3) ?
C25 C26 . 1.397(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.403(3) ?
C13 C12 . 1.398(3) ?
C26 C27 . 1.391(3) ?
C27 H27 . 0.9500 ?
C12 C11 . 1.498(3) ?
C4 C5 . 1.400(4) ?
C4 C7 . 1.390(4) ?
C4 C3 . 1.524(3) ?
C5 C10 . 1.403(3) ?
C5 C6 . 1.516(4) ?
C10 H10 . 0.9500 ?
C10 C9 . 1.374(4) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C7 H7 . 0.9500 ?
C7 C8 . 1.386(4) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.381(4) ?
C9 H9 . 0.9500 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C1 H1 . 1.0000 ?
C1 C6 . 1.529(3) ?
C1 C2 . 1.523(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C2 . 1.513(4) ?
C2 H2 . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
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
O5 C16 C17 C12 . . . . -177.5(2) ?
O5 C16 C15 O4 . . . . 3.2(3) ?
O5 C16 C15 C14 . . . . -179.90(19) ?
O8 C24 C25 O9 . . . . -0.8(3) ?
O8 C24 C25 C26 . . . . -177.4(2) ?
O10 C26 C27 C22 . . . . -178.8(2) ?
O1 C1 C6 C5 . . . . -70.1(3) ?
O1 C1 C2 O6 . . . . -61.3(3) ?
O1 C1 C2 C3 . . . . 55.9(3) ?
O9 C25 C26 O10 . . . . 0.0(3) ?
O9 C25 C26 C27 . . . . -179.4(2) ?
O4 C15 C14 O3 . . . . -4.5(3) ?
O4 C15 C14 C13 . . . . 173.9(2) ?
C22 C23 C24 O8 . . . . 179.86(19) ?
C22 C23 C24 C25 . . . . -0.4(3) ?
C23 C22 C27 C26 . . . . 1.9(3) ?
C23 C22 C21 O7 . . . . -12.5(4) ?
C23 C22 C21 O6 . . . . 167.4(2) ?
C23 C24 C25 O9 . . . . 179.5(2) ?
C23 C24 C25 C26 . . . . 2.9(3) ?
C16 C17 C12 C13 . . . . -1.9(3) ?
C16 C17 C12 C11 . . . . 173.8(2) ?
C16 C15 C14 O3 . . . . 178.59(19) ?
C16 C15 C14 C13 . . . . -3.1(3) ?
C17 C16 C15 O4 . . . . -175.08(19) ?
C17 C16 C15 C14 . . . . 1.9(3) ?
C17 C12 C11 O1 . . . . 17.2(3) ?
C17 C12 C11 O2 . . . . -161.3(2) ?
C24 C25 C26 O10 . . . . 176.5(2) ?
C24 C25 C26 C27 . . . . -2.9(3) ?
C15 C16 C17 C12 . . . . 0.6(3) ?
C25 C26 C27 C22 . . . . 0.5(3) ?
C13 C12 C11 O1 . . . . -167.11(19) ?
C13 C12 C11 O2 . . . . 14.4(4) ?
C27 C22 C23 C24 . . . . -2.0(3) ?
C27 C22 C21 O7 . . . . 166.3(2) ?
C27 C22 C21 O6 . . . . -13.7(3) ?
C14 C13 C12 C17 . . . . 0.6(3) ?
C14 C13 C12 C11 . . . . -175.0(2) ?
C12 C13 C14 O3 . . . . 180.0(2) ?
C12 C13 C14 C15 . . . . 1.8(3) ?
C21 O6 C2 C1 . . . . -113.0(3) ?
C21 O6 C2 C3 . . . . 125.3(3) ?
C21 C22 C23 C24 . . . . 176.9(2) ?
C21 C22 C27 C26 . . . . -176.9(2) ?
C11 O1 C1 C6 . . . . -138.2(2) ?
C11 O1 C1 C2 . . . . 104.0(2) ?
C4 C5 C10 C9 . . . . -0.5(4) ?
C4 C5 C6 C1 . . . . -19.2(3) ?
C4 C7 C8 C9 . . . . -1.2(4) ?
C4 C3 C2 O6 . . . . 164.0(2) ?
C4 C3 C2 C1 . . . . 45.4(3) ?
C5 C4 C7 C8 . . . . 1.3(4) ?
C5 C4 C3 C2 . . . . -16.2(3) ?
C5 C10 C9 C8 . . . . 0.6(4) ?
C10 C5 C6 C1 . . . . 163.2(2) ?
C28 O8 C24 C23 . . . . -7.0(3) ?
C28 O8 C24 C25 . . . . 173.3(2) ?
C20 O5 C16 C17 . . . . 2.0(3) ?
C20 O5 C16 C15 . . . . -176.2(2) ?
C7 C4 C5 C10 . . . . -0.4(3) ?
C7 C4 C5 C6 . . . . -178.1(2) ?
C7 C4 C3 C2 . . . . 165.3(2) ?
C7 C8 C9 C10 . . . . 0.3(4) ?
C30 O10 C26 C25 . . . . -175.0(2) ?
C30 O10 C26 C27 . . . . 4.3(3) ?
C1 O1 C11 O2 . . . . 17.9(4) ?
C1 O1 C11 C12 . . . . -160.6(2) ?
C6 C5 C10 C9 . . . . 177.2(2) ?
C6 C1 C2 O6 . . . . -178.4(2) ?
C6 C1 C2 C3 . . . . -61.2(3) ?
C3 C4 C5 C10 . . . . -178.9(2) ?
C3 C4 C5 C6 . . . . 3.4(3) ?
C3 C4 C7 C8 . . . . 179.8(2) ?
C2 O6 C21 O7 . . . . -0.1(4) ?
C2 O6 C21 C22 . . . . 180.0(2) ?
C2 C1 C6 C5 . . . . 46.3(3) ?
C18 O3 C14 C15 . . . . 176.1(2) ?
C18 O3 C14 C13 . . . . -2.1(3) ?
C29 O9 C25 C24 . . . . 113.3(2) ?
C29 O9 C25 C26 . . . . -70.1(3) ?
C19 O4 C15 C16 . . . . -89.8(3) ?
C19 O4 C15 C14 . . . . 93.3(3) ?
_cod_database_fobs_code 2022278