#------------------------------------------------------------------------------
#$Date: 2022-05-21 03:03:08 +0100 (Sat, 21 May 2022) $
#$Revision: 275593 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244102.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_2244102
loop_
_publ_author_name
'Hebishy, Ali M. S.'
'Elgemeie, Galal H.'
'Ali, Rasha A. E.'
'Jones, Peter G.'
_publ_section_title
;
Crystal structure of
2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4H-chromene-3-carbonitrile
;
_journal_coeditor_code HB8021
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022005199
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'C22 H20 N2 O2'
_chemical_formula_moiety 'C22 H20 N2 O2'
_chemical_formula_sum 'C22 H20 N2 O2'
_chemical_formula_weight 344.40
_chemical_name_systematic
2-Amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4H-chromene-3-carbonitrile
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 97.8724(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.3144(3)
_cell_length_b 9.25765(11)
_cell_length_c 15.6778(2)
_cell_measurement_reflns_used 35871
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.4450
_cell_measurement_theta_min 3.5260
_cell_volume 3639.49(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'XtaLAB Synergy, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0303
_diffrn_reflns_av_unetI/netI 0.0113
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 61093
_diffrn_reflns_theta_full 77.000
_diffrn_reflns_theta_max 77.623
_diffrn_reflns_theta_min 3.525
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.647
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82558
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.257
_exptl_crystal_description lath
_exptl_crystal_F_000 1456
_exptl_crystal_size_max 0.08
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.217
_refine_diff_density_min -0.204
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.067
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 245
_refine_ls_number_reflns 3856
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.066
_refine_ls_R_factor_all 0.0373
_refine_ls_R_factor_gt 0.0355
_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^)+(0.0362P)^2^+2.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0848
_refine_ls_wR_factor_ref 0.0860
_reflns_number_gt 3694
_reflns_number_total 3856
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8021sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 3639.51(8)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2244102
_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_estimated_absorpt_t_min 0.950
_shelx_estimated_absorpt_t_max 0.987
_shelx_hkl_file
;
0 0 1 1.15750 7.25499 1
0 0 -1 3.98243 6.60665 25
0 0 1 6.36618 6.16671 14
0 0 -1 7.26939 5.56782 21
0 0 -1 0.66705 5.73163 23
0 0 2 7211.47 256.000 1
0 0 -2 7074.34 254.606 23
0 0 -2 7213.80 255.997 25
0 0 2 7379.94 254.179 28
0 0 2 6978.02 253.581 8
0 0 2 7513.37 254.946 14
0 0 -2 7335.06 254.965 21
0 0 2 7605.34 254.876 22
0 0 2 7301.56 252.684 17
0 0 3 35.5689 22.8212 1
0 0 -3 16.6046 20.6314 25
0 0 3 18.3417 15.8231 28
0 0 3 17.7088 17.7569 14
0 0 3 0.49220 13.8605 8
0 0 -3-6.98703 16.9033 21
0 0 3 16.3825 10.0145 17
0 0 3 14.2661 17.3295 22
0 0 -3 20.4660 17.9963 23
0 0 4 3.64219 25.4710 1
0 0 4 43.0930 19.9121 28
0 0 -4-2.39013 24.9070 25
0 0 -4 20.5828 25.5347 12
0 0 4 10.9952 21.2425 14
0 0 4 1.97123 17.3671 8
0 0 -4-3.71533 19.9816 23
0 0 4 0.41939 11.7952 17
0 0 -4 1.90550 22.1358 21
0 0 4 37.9821 22.4503 22
0 0 4 11.0806 26.9281 20
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0 0 -5 27.7973 27.3080 25
0 0 -5 1.57482 26.5003 24
0 0 5 8.13577 22.9783 14
0 0 -5 26.6858 28.4959 12
0 0 5-7.39220 18.3293 8
0 0 -5-1.19230 22.3902 23
0 0 -5-13.4717 23.1116 21
0 0 5 12.6357 26.8219 20
0 0 5-3.57398 22.7725 22
0 0 6 22804.2 809.539 1
0 0 -6 23397.4 809.646 25
0 0 -6 22522.8 804.919 23
0 0 -6 23787.2 810.220 24
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0 0 7 22.3732 18.8872 8
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0 0 -7 14.2027 24.1333 23
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10 -2 7 180.118 33.0234 14
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10 2 7 228.763 32.4137 1
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10 -4 -17 250.755 18.2651 45
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10 -4 -16 584.950 32.7585 4
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10 -4 -16 414.758 26.4429 46
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10 -4 -16 561.993 30.9408 31
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10 -4 -15 1284.49 57.6658 61
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10 -4 -15 1524.58 59.5376 48
10 -4 -15 1206.11 55.1869 46
10 -4 -15 1319.35 59.4951 4
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10 -4 -14-15.5043 24.2947 62
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10 -4 -14 26.4046 22.8009 61
10 -4 -14 31.4887 19.6478 44
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10 -4 -14 8.12743 22.7725 48
10 -4 -14 10.2823 25.6185 4
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10 -4 -13 3238.84 124.757 4
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10 -4 -13 3017.89 156.027 18
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10 -4 -13 3203.16 124.809 61
10 -4 -13 3231.36 123.053 44
10 -4 -13 3391.29 125.977 48
10 4 -13 3283.46 159.132 27
10 -4 -13 3275.80 158.410 24
10 -4 -12 1760.56 103.437 11
10 -4 -12 1699.77 105.215 13
10 -4 -12 1819.94 110.505 12
10 -4 -12 1838.23 80.4846 4
-10 4 12 1742.12 107.638 1
-10 4 12 1987.15 80.4459 3
-10 -4 12 1786.38 80.6037 3
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-10 4 12 1860.01 77.3681 98
-10 -4 12 1659.22 80.8031 102
-10 -4 12 1781.97 77.2726 104
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10 -4 -12 1811.86 80.9783 76
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-10 -4 12 2118.05 83.0893 84
10 -4 -12 1902.38 113.489 18
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10 4 -12 1875.24 108.122 18
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10 -4 -12 1923.40 81.1793 62
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10 -4 -12 1833.53 80.3042 61
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10 -4 -12 1940.11 80.7514 48
10 4 -12 2110.41 115.736 27
10 -4 -12 1752.11 111.610 24
10 -4 -11 3526.77 160.207 11
10 -4 -11 3483.21 161.718 13
10 -4 -11 3638.38 167.702 12
10 -4 -11 3539.26 134.915 4
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-10 4 11 3500.63 132.899 86
-10 -4 11 3762.64 137.016 84
10 -4 -11 3488.08 169.653 16
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10 -4 -11 3376.24 135.726 62
10 -4 -11 3435.46 135.201 61
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10 -4 -11 3525.91 134.292 44
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10 -4 -10 4844.28 195.519 13
10 -4 -10 4510.92 197.862 12
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10 -4 -7 1598.05 72.5673 44
10 -4 -7 1799.86 72.1859 36
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30 0 -5-17.3243 15.3029 83
30 0 -5 17.8966 13.8400 52
-30 0 5 0.63492 13.9545 40
-30 0 5 4.13869 13.9386 37
30 0 -5 17.5584 13.1459 36
30 0 -5 2.77466 14.6868 32
30 0 -5 2.24891 15.2548 30
30 0 -4 168.117 18.5091 91
30 0 -4 168.701 18.4289 75
-30 0 4 152.551 20.1873 84
30 0 -4 150.671 17.7295 83
-30 0 4 133.467 16.7981 88
30 0 -4 151.219 16.5251 52
-30 0 4 126.078 16.6486 40
-30 0 4 117.340 16.5591 37
30 0 -4 168.185 18.5171 32
30 0 -3-33.2731 16.2303 91
30 0 -3-5.83403 14.5461 75
30 0 -3 10.2082 12.8525 52
-30 0 3 27.6983 14.2000 40
-30 0 3 36.8685 14.4881 37
30 0 -3 3.08422 16.1122 32
30 0 -3-13.8194 15.0553 30
-30 0 3 12.0188 16.8207 84
30 0 -3 4.34609 15.7656 83
-30 0 3 2.12702 16.0149 88
30 0 -2 389.119 23.4291 91
-30 0 2 327.863 24.1015 84
-30 0 2 351.693 23.8736 88
30 0 -2 350.166 22.1648 75
-30 0 2 334.514 21.6252 37
30 0 -2 364.431 22.7983 30
30 0 -1 19.3209 12.3374 75
-30 0 1 14.4083 15.2003 84
30 0 -1 0.73402 15.5651 32
30 0 -1 9.89862 13.8951 30
30 0 -1 11.0056 15.9833 91
-30 0 0 27.9169 13.4505 84
30 0 0 27.4374 14.5046 32
30 0 0 25.2889 12.6328 30
30 0 1 5.70408 12.5877 32
-30 0 -1-6.64010 13.0192 103
-30 0 -2 1509.97 57.6847 103
-30 0 -3 5.00036 11.5779 103
-30 0 -4 430.187 20.2324 88
30 2 -8 7.84564 9.85917 91
30 2 -8 35.4707 9.43636 75
-30 -2 8 13.3946 10.9759 84
-30 2 8 13.2726 10.3681 40
-30 2 8 24.9036 9.34796 37
30 2 -8 19.6261 9.40799 36
30 -2 -8 10.3722 9.07887 36
30 2 -7 136.158 14.1633 91
30 2 -7 120.345 13.4982 75
-30 -2 7 136.864 14.2102 84
-30 2 7 101.263 13.8855 84
30 2 -7 135.618 12.4817 83
30 -2 -7 127.409 12.0415 83
30 2 -7 104.302 13.4880 52
-30 2 7 113.703 13.3646 37
30 2 -7 110.523 12.8248 36
30 -2 -7 113.609 12.2890 36
30 2 -7 118.371 13.1696 30
30 2 -6 102.339 14.8923 91
30 2 -6 106.661 14.7862 75
30 -2 -6 110.481 14.1363 75
30 2 -6 110.261 14.1510 52
-30 2 6 92.7691 15.2465 37
30 2 -6 112.101 12.5848 36
30 -2 -6 74.3900 12.0273 36
30 2 -6 96.5876 12.2943 32
30 2 -6 99.5174 14.6489 30
-30 -2 6 76.9255 15.3191 84
-30 2 6 82.0655 15.3327 84
30 -2 -6 96.5466 13.6016 83
30 2 -6 95.8706 12.2659 83
30 2 -5 69.6304 15.2449 91
-30 -2 5 47.4803 14.9384 84
30 -2 -5 64.4786 14.0950 83
30 2 -5 71.5311 12.2954 83
-30 -2 5 83.9558 13.2264 88
30 2 -5 74.2639 13.3290 52
-30 2 5 78.0352 15.4444 37
30 2 -5 55.5718 11.4037 36
30 2 -5 96.5936 13.8667 32
30 2 -5 79.8760 15.1144 30
30 2 -4 334.458 21.1850 91
30 -2 -4 323.467 20.5787 75
-30 -2 4 336.728 20.6016 84
-30 2 4 285.519 22.6140 84
30 2 -4 289.321 18.4319 83
-30 -2 4 302.880 20.6642 88
30 2 -4 317.412 20.8946 75
30 2 -4 289.647 18.8575 52
30 2 -4 308.344 20.9638 32
30 -2 -4 334.849 21.2527 30
30 -2 -3 1929.01 72.7769 75
-30 -2 3 1759.50 71.9203 84
-30 2 3 1948.18 74.6674 84
-30 -2 3 1854.85 73.7512 88
30 2 -3 1968.57 73.1706 75
30 2 -3 2025.82 73.7607 91
30 2 -3 2080.71 74.0266 32
30 -2 -3 1954.31 73.2228 30
30 2 -2 46.9020 13.4003 75
-30 -2 2 42.9277 11.6736 84
-30 2 2 52.0045 16.9564 84
30 2 -2 17.9253 14.9614 91
-30 -2 2 9.56032 14.9143 103
30 2 -2 26.2451 14.1237 30
30 -2 -2 71.1433 13.7906 30
30 2 -1 26.2079 11.6011 75
-30 2 1 40.5353 15.8305 84
30 2 -1 18.3915 12.4658 30
30 2 -1 9.60269 14.0705 91
-30 -2 1 7.13480 15.4608 103
30 -2 -1 7.17271 10.8389 93
30 -2 -1 10.4307 10.0002 91
-30 2 0 137.577 16.0768 84
-30 -2 0 158.556 17.9134 88
30 2 0 157.405 15.5169 32
30 2 0 122.939 13.1534 30
30 2 0 156.761 16.2570 91
-30 -2 0 148.358 17.0060 103
30 -2 0 139.930 11.8931 93
30 -2 0 152.973 13.0249 91
-30 2 -1 310.039 18.3218 84
-30 -2 -1 317.176 20.9425 88
30 2 1 304.082 18.4746 32
-30 -2 -1 329.363 20.8501 103
30 -2 1 307.919 16.8620 91
30 2 1 309.546 18.9099 91
-30 -2 -2 12.3982 11.4369 88
-30 -2 -2-1.62312 12.3404 103
30 2 2 10.4426 10.7024 91
30 -4 -4 294.166 15.1908 93
30 4 -3 39.7776 9.16864 32
-30 -4 3 26.2282 9.97133 102
30 -4 -3 34.7532 8.82370 93
-30 -4 2 10.6100 9.42522 88
30 4 -2 18.8253 8.75388 32
30 -4 -2 1.72793 8.31499 93
-30 4 1 1072.46 40.7918 84
-30 -4 1 1032.53 40.2261 88
31 -1 -7 1129.34 40.3676 75
-31 -1 7 932.080 40.3383 84
-31 1 7 1062.15 40.5831 84
31 1 -7 1030.28 40.2779 75
31 -1 -7 1071.03 40.0635 83
31 1 -7 1051.75 39.7889 83
31 1 -7 1037.05 39.9828 91
31 1 -6 38.2325 10.4240 91
31 1 -6 43.6376 11.0100 75
31 -1 -6 29.1924 10.5723 75
-31 -1 6 29.6918 11.2293 84
31 1 -6 25.9472 9.96194 83
-31 1 6 34.8856 10.4198 37
31 1 -6 26.6017 10.9435 30
31 -1 -6 34.5776 10.4314 30
-31 1 6 26.7096 10.8021 40
31 1 -6 19.9628 9.62917 52
-31 -1 5 779.339 31.5757 84
-31 1 5 738.548 32.2678 84
31 1 -5 738.592 30.3387 83
31 1 -5 668.363 29.9897 52
-31 1 5 736.187 30.9442 40
-31 1 5 752.699 31.7286 37
31 1 -5 729.344 30.8672 32
31 1 -5 702.935 31.5140 30
31 -1 -4 141.507 12.2052 91
31 1 -4 142.232 13.8740 75
-31 -1 4 155.010 14.5016 84
-31 1 4 163.269 16.1609 84
-31 -1 4 150.223 13.2449 88
31 -1 -4 172.538 14.1644 75
31 1 -4 98.2997 10.0604 52
-31 1 4 149.404 14.2246 40
-31 1 4 160.674 14.0237 37
31 1 -4 179.148 14.7653 32
31 -1 -4 156.740 14.8998 30
31 -1 -3 624.994 26.3155 91
31 -1 -3 587.165 26.7800 75
-31 -1 3 564.403 26.4853 84
-31 1 3 616.922 28.2576 84
-31 -1 3 565.962 27.4954 88
31 1 -3 547.951 26.7440 75
-31 1 3 638.311 26.8345 40
-31 1 3 628.028 27.5609 37
31 1 -3 652.204 27.9015 32
31 1 -3 543.208 27.1765 30
31 -1 -3 574.285 27.1971 30
31 -1 -2 567.333 25.2922 91
31 1 -2 612.041 27.2969 91
31 -1 -2 522.506 24.2755 75
-31 1 2 574.055 24.7289 40
-31 -1 2 460.315 24.0562 84
-31 1 2 591.413 27.6030 84
-31 -1 2 588.403 26.9366 88
-31 1 2 537.126 25.4455 88
31 1 -2 579.172 24.7978 75
-31 1 2 619.275 26.5504 37
31 1 -2 612.789 26.0867 30
31 -1 -2 578.058 25.4530 30
-31 1 1 142.034 13.7219 84
-31 -1 1 126.579 15.1470 88
-31 1 1 128.731 13.6124 88
31 1 -1 147.929 14.1425 32
31 1 -1 132.399 11.8288 30
31 -1 -1 105.085 10.0112 30
31 1 -1 126.846 13.7646 91
31 -1 -1 132.534 12.8094 91
31 1 0 266.845 16.2808 32
31 -1 0 248.924 15.7894 91
31 1 0 291.768 16.6284 91
-31 -1 -1 127.575 13.2975 88
31 -1 1 136.654 11.0710 91
31 1 1 153.808 12.1990 91
-31 -1 -2 58.5101 9.87645 88
31 1 2 63.2164 8.85764 91
0 0 0 0.00 0.00 0
TITL elg_r5 in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54184 25.314408 9.257649 15.677845 90.0000 97.8724 90.0000
ZERR 8.00 0.000154 0.000055 0.000091 0.0000 0.0005 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 176.00 160.00 16.00 16.00
REM CrysAlisPro recorded range (K): Min=98.3; max=291.0; aver:194.7
TEMP -78
TREF
HKLF 4
END
;
_shelx_hkl_checksum 90065
_shelx_res_file
;
TITL elg_r5 in C2/c
shelx.res
created by SHELXL-2018/3 at 09:51:57 on 19-Aug-2021
CELL 1.54184 25.314408 9.257649 15.677845 90.0000 97.8724 90.0000
ZERR 8.00 0.0003 0.00011 0.0002 0.0000 0.001 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O
UNIT 176.00 160.00 16.00 16.00
TEMP -173
SIZE 0.08 0.05 0.02
L.S. 8
FMAP 2
PLAN 10
ACTA 154
CONF
EQIV $1 -x+1, -y+2, -z+1
HTAB N1 N2_$1
EQIV $2 x, -y+1, z-1/2
HTAB N1 O2_$2
SADI N1 H01 N1 H02
WGHT 0.036200 2.648600
FVAR 1.37712
O1 4 0.420462 0.542769 0.460590 11.00000 0.02517 0.01554 =
0.01546 0.00030 0.00224 -0.00503
C2 1 0.444594 0.673045 0.482202 11.00000 0.01737 0.01545 =
0.01889 -0.00023 0.00302 -0.00176
N1 3 0.453241 0.744471 0.411407 11.00000 0.03221 0.01821 =
0.01595 -0.00115 0.00493 -0.00713
H01 2 0.464628 0.836062 0.414557 11.00000 0.03832
H02 2 0.444626 0.702804 0.359430 11.00000 0.03574
C3 1 0.456478 0.715089 0.565937 11.00000 0.01794 0.01654 =
0.01763 0.00044 0.00241 -0.00168
C4 1 0.436431 0.633028 0.639055 11.00000 0.02044 0.01755 =
0.01408 0.00077 0.00051 -0.00183
AFIX 13
H4 2 0.465617 0.629568 0.688927 11.00000 -1.20000
AFIX 0
C4A 1 0.423829 0.481200 0.608836 11.00000 0.01622 0.01642 =
0.01898 0.00137 0.00250 0.00029
C5 1 0.420439 0.368092 0.673497 11.00000 0.01947 0.01993 =
0.02036 0.00301 0.00364 0.00192
O2 4 0.429823 0.398097 0.750240 11.00000 0.03865 0.02487 =
0.01766 0.00389 0.00278 0.00009
C6 1 0.407103 0.216435 0.642218 11.00000 0.02814 0.01755 =
0.02377 0.00497 0.00384 -0.00078
AFIX 23
H6A 2 0.389602 0.164811 0.686041 11.00000 -1.20000
H6B 2 0.440604 0.164729 0.636056 11.00000 -1.20000
AFIX 0
C7 1 0.370326 0.212048 0.555760 11.00000 0.02458 0.01788 =
0.02468 0.00247 0.00417 -0.00420
C8 1 0.396077 0.302392 0.490136 11.00000 0.02384 0.01710 =
0.02066 -0.00062 0.00417 -0.00228
AFIX 23
H8A 2 0.426832 0.248784 0.473153 11.00000 -1.20000
H8B 2 0.369856 0.316614 0.437883 11.00000 -1.20000
AFIX 0
C8A 1 0.414537 0.445891 0.525238 11.00000 0.01634 0.01596 =
0.01893 0.00298 0.00355 0.00030
C9 1 0.483814 0.846609 0.584462 11.00000 0.01962 0.02030 =
0.01484 0.00081 0.00225 0.00066
N2 3 0.507031 0.952613 0.601159 11.00000 0.02902 0.02081 =
0.02096 -0.00036 0.00179 -0.00491
C10 1 0.363595 0.056549 0.522698 11.00000 0.04227 0.01967 =
0.03082 0.00223 0.00357 -0.00922
AFIX 137
H10A 2 0.338967 0.055087 0.468724 11.00000 -1.50000
H10B 2 0.349210 -0.003296 0.565660 11.00000 -1.50000
H10C 2 0.398300 0.018361 0.512555 11.00000 -1.50000
AFIX 0
C11 1 0.315560 0.273402 0.567466 11.00000 0.02192 0.03430 =
0.03800 0.00338 0.00622 -0.00610
AFIX 137
H11A 2 0.320032 0.368819 0.594563 11.00000 -1.50000
H11B 2 0.298005 0.208440 0.604174 11.00000 -1.50000
H11C 2 0.293616 0.282185 0.511149 11.00000 -1.50000
AFIX 0
C12 1 0.337609 0.688758 0.625557 11.00000 0.02557 0.01722 =
0.01881 0.00066 0.00539 0.00013
AFIX 43
H12 2 0.332117 0.622111 0.579111 11.00000 -1.20000
AFIX 0
C13 1 0.388233 0.708816 0.667779 11.00000 0.02655 0.01623 =
0.01483 0.00177 0.00573 -0.00131
C14 1 0.396128 0.809255 0.736499 11.00000 0.03609 0.02511 =
0.01827 -0.00299 0.00411 -0.00455
AFIX 43
H14 2 0.430947 0.823540 0.766542 11.00000 -1.20000
AFIX 0
C15 1 0.354306 0.885957 0.760196 11.00000 0.05236 0.02637 =
0.02283 -0.00634 0.01430 0.00046
AFIX 43
H15 2 0.360637 0.953461 0.806098 11.00000 -1.20000
AFIX 0
C16 1 0.301844 0.866649 0.717657 11.00000 0.04330 0.02590 =
0.02737 0.00432 0.01932 0.00711
C17 1 0.257199 0.944761 0.739856 11.00000 0.06208 0.04107 =
0.04207 0.00383 0.03040 0.01855
AFIX 43
H17 2 0.262423 1.014310 0.784776 11.00000 -1.20000
AFIX 0
C18 1 0.207254 0.921644 0.697963 11.00000 0.04961 0.05771 =
0.05508 0.01810 0.03288 0.02868
AFIX 43
H18 2 0.178037 0.975221 0.713572 11.00000 -1.20000
AFIX 0
C19 1 0.198735 0.818733 0.631650 11.00000 0.03082 0.05766 =
0.05274 0.02105 0.01735 0.01461
AFIX 43
H19 2 0.163632 0.801759 0.603416 11.00000 -1.20000
AFIX 0
C20 1 0.240712 0.742523 0.607327 11.00000 0.02697 0.03635 =
0.03907 0.01025 0.00976 0.00449
AFIX 43
H20 2 0.234466 0.674176 0.561864 11.00000 -1.20000
AFIX 0
C21 1 0.293290 0.764810 0.649382 11.00000 0.02907 0.02193 =
0.02615 0.00711 0.01212 0.00290
HKLF 4
REM elg_r5 in C2/c
REM wR2 = 0.0860, GooF = S = 1.067, Restrained GooF = 1.066 for all data
REM R1 = 0.0355 for 3694 Fo > 4sig(Fo) and 0.0373 for all 3856 data
REM 245 parameters refined using 1 restraints
END
WGHT 0.0362 2.6509
REM Highest difference peak 0.217, deepest hole -0.204, 1-sigma level 0.035
Q1 1 0.4287 0.5555 0.6270 11.00000 0.05 0.22
Q2 1 0.3829 0.2600 0.5247 11.00000 0.05 0.21
Q3 1 0.4202 0.4245 0.6389 11.00000 0.05 0.21
Q4 1 0.4102 0.6661 0.6520 11.00000 0.05 0.21
Q5 1 0.3892 0.2133 0.5999 11.00000 0.05 0.18
Q6 1 0.4327 0.7200 0.5254 11.00000 0.05 0.18
Q7 1 0.4454 0.6746 0.5989 11.00000 0.05 0.18
Q8 1 0.4055 0.3706 0.5126 11.00000 0.05 0.18
Q9 1 0.3441 0.2401 0.5558 11.00000 0.05 0.17
Q10 1 0.4138 0.2939 0.6556 11.00000 0.05 0.17
;
_shelx_res_checksum 33647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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 O1 0.42046(3) 0.54277(7) 0.46059(4) 0.01878(16) Uani d 1 . .
C C2 0.44459(4) 0.67304(10) 0.48220(6) 0.01719(19) Uani d 1 . .
N N1 0.45324(4) 0.74447(10) 0.41141(6) 0.02197(19) Uani d 1 . .
H H01 0.4646(6) 0.8361(15) 0.4146(9) 0.038(4) Uiso d 1 . .
H H02 0.4446(6) 0.7028(15) 0.3594(8) 0.036(4) Uiso d 1 . .
C C3 0.45648(4) 0.71509(10) 0.56594(6) 0.0174(2) Uani d 1 . .
C C4 0.43643(4) 0.63303(11) 0.63906(6) 0.0175(2) Uani d 1 . .
H H4 0.465617 0.629568 0.688927 0.021 Uiso calc 1 . .
C C4A 0.42383(4) 0.48120(10) 0.60884(6) 0.0172(2) Uani d 1 . .
C C5 0.42044(4) 0.36809(11) 0.67350(6) 0.0198(2) Uani d 1 . .
O O2 0.42982(3) 0.39810(8) 0.75024(5) 0.02716(18) Uani d 1 . .
C C6 0.40710(4) 0.21643(11) 0.64222(7) 0.0231(2) Uani d 1 . .
H H6A 0.389602 0.164811 0.686041 0.028 Uiso calc 1 . .
H H6B 0.440604 0.164729 0.636056 0.028 Uiso calc 1 . .
C C7 0.37033(4) 0.21205(11) 0.55576(7) 0.0223(2) Uani d 1 . .
C C8 0.39608(4) 0.30239(11) 0.49014(6) 0.0204(2) Uani d 1 . .
H H8A 0.426832 0.248784 0.473153 0.025 Uiso calc 1 . .
H H8B 0.369856 0.316614 0.437883 0.025 Uiso calc 1 . .
C C8A 0.41454(4) 0.44589(10) 0.52524(6) 0.01697(19) Uani d 1 . .
C C9 0.48381(4) 0.84661(11) 0.58446(6) 0.0183(2) Uani d 1 . .
N N2 0.50703(4) 0.95261(10) 0.60116(6) 0.0238(2) Uani d 1 . .
C C10 0.36359(5) 0.05655(12) 0.52270(8) 0.0311(3) Uani d 1 . .
H H10A 0.338967 0.055087 0.468724 0.047 Uiso calc 1 . .
H H10B 0.349210 -0.003296 0.565660 0.047 Uiso calc 1 . .
H H10C 0.398300 0.018361 0.512555 0.047 Uiso calc 1 . .
C C11 0.31556(4) 0.27340(14) 0.56747(8) 0.0312(3) Uani d 1 . .
H H11A 0.320032 0.368819 0.594563 0.047 Uiso calc 1 . .
H H11B 0.298005 0.208440 0.604174 0.047 Uiso calc 1 . .
H H11C 0.293616 0.282185 0.511149 0.047 Uiso calc 1 . .
C C12 0.33761(4) 0.68876(11) 0.62556(6) 0.0203(2) Uani d 1 . .
H H12 0.332117 0.622111 0.579111 0.024 Uiso calc 1 . .
C C13 0.38823(4) 0.70882(11) 0.66778(6) 0.0189(2) Uani d 1 . .
C C14 0.39613(5) 0.80926(12) 0.73650(7) 0.0265(2) Uani d 1 . .
H H14 0.430947 0.823540 0.766542 0.032 Uiso calc 1 . .
C C15 0.35431(5) 0.88596(13) 0.76020(7) 0.0330(3) Uani d 1 . .
H H15 0.360637 0.953461 0.806098 0.040 Uiso calc 1 . .
C C16 0.30184(5) 0.86665(13) 0.71766(7) 0.0308(3) Uani d 1 . .
C C17 0.25720(6) 0.94476(16) 0.73986(9) 0.0462(4) Uani d 1 . .
H H17 0.262423 1.014310 0.784776 0.055 Uiso calc 1 . .
C C18 0.20725(6) 0.92164(18) 0.69796(10) 0.0517(4) Uani d 1 . .
H H18 0.178037 0.975221 0.713572 0.062 Uiso calc 1 . .
C C19 0.19874(5) 0.81873(17) 0.63165(10) 0.0460(4) Uani d 1 . .
H H19 0.163632 0.801759 0.603416 0.055 Uiso calc 1 . .
C C20 0.24071(5) 0.74252(14) 0.60733(8) 0.0336(3) Uani d 1 . .
H H20 0.234466 0.674176 0.561864 0.040 Uiso calc 1 . .
C C21 0.29329(4) 0.76481(12) 0.64938(7) 0.0249(2) Uani d 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
O1 0.0252(4) 0.0155(3) 0.0155(3) -0.0050(3) 0.0022(3) 0.0003(3)
C2 0.0174(4) 0.0155(4) 0.0189(5) -0.0018(3) 0.0030(3) -0.0002(4)
N1 0.0322(5) 0.0182(4) 0.0159(4) -0.0071(4) 0.0049(3) -0.0012(3)
C3 0.0179(4) 0.0165(5) 0.0176(5) -0.0017(4) 0.0024(3) 0.0004(4)
C4 0.0204(5) 0.0176(5) 0.0141(4) -0.0018(4) 0.0005(3) 0.0008(4)
C4A 0.0162(4) 0.0164(5) 0.0190(5) 0.0003(3) 0.0025(3) 0.0014(4)
C5 0.0195(5) 0.0199(5) 0.0204(5) 0.0019(4) 0.0036(4) 0.0030(4)
O2 0.0386(4) 0.0249(4) 0.0177(4) 0.0001(3) 0.0028(3) 0.0039(3)
C6 0.0281(5) 0.0175(5) 0.0238(5) -0.0008(4) 0.0038(4) 0.0050(4)
C7 0.0246(5) 0.0179(5) 0.0247(5) -0.0042(4) 0.0042(4) 0.0025(4)
C8 0.0238(5) 0.0171(5) 0.0207(5) -0.0023(4) 0.0042(4) -0.0006(4)
C8A 0.0163(4) 0.0160(4) 0.0189(5) 0.0003(3) 0.0036(3) 0.0030(4)
C9 0.0196(5) 0.0203(5) 0.0148(4) 0.0007(4) 0.0023(3) 0.0008(4)
N2 0.0290(5) 0.0208(4) 0.0210(4) -0.0049(4) 0.0018(3) -0.0004(3)
C10 0.0423(7) 0.0197(5) 0.0308(6) -0.0092(5) 0.0036(5) 0.0022(4)
C11 0.0219(5) 0.0343(6) 0.0380(6) -0.0061(5) 0.0062(5) 0.0034(5)
C12 0.0256(5) 0.0172(5) 0.0188(5) 0.0001(4) 0.0054(4) 0.0007(4)
C13 0.0265(5) 0.0162(5) 0.0148(4) -0.0013(4) 0.0057(4) 0.0018(4)
C14 0.0361(6) 0.0251(5) 0.0183(5) -0.0046(4) 0.0041(4) -0.0030(4)
C15 0.0524(7) 0.0264(6) 0.0228(5) 0.0005(5) 0.0143(5) -0.0063(4)
C16 0.0433(7) 0.0259(6) 0.0274(6) 0.0071(5) 0.0193(5) 0.0043(5)
C17 0.0621(9) 0.0411(8) 0.0421(7) 0.0186(7) 0.0304(7) 0.0038(6)
C18 0.0496(8) 0.0577(9) 0.0551(9) 0.0287(7) 0.0329(7) 0.0181(7)
C19 0.0308(7) 0.0577(9) 0.0527(8) 0.0146(6) 0.0174(6) 0.0211(7)
C20 0.0270(6) 0.0363(6) 0.0391(7) 0.0045(5) 0.0098(5) 0.0102(5)
C21 0.0291(5) 0.0219(5) 0.0261(5) 0.0029(4) 0.0121(4) 0.0071(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 O1 C8A . . 118.69(7) ?
N1 C2 C3 . . 128.28(9) ?
N1 C2 O1 . . 110.35(8) ?
C3 C2 O1 . . 121.37(9) ?
C2 C3 C9 . . 118.82(9) ?
C2 C3 C4 . . 122.11(9) ?
C9 C3 C4 . . 118.77(8) ?
C4A C4 C3 . . 107.94(8) ?
C4A C4 C13 . . 112.25(8) ?
C3 C4 C13 . . 110.83(8) ?
C8A C4A C5 . . 118.84(9) ?
C8A C4A C4 . . 122.52(9) ?
C5 C4A C4 . . 118.63(8) ?
O2 C5 C4A . . 119.62(9) ?
O2 C5 C6 . . 122.28(9) ?
C4A C5 C6 . . 118.07(9) ?
C5 C6 C7 . . 113.12(8) ?
C10 C7 C11 . . 109.17(9) ?
C10 C7 C6 . . 110.45(9) ?
C11 C7 C6 . . 109.48(9) ?
C10 C7 C8 . . 108.80(9) ?
C11 C7 C8 . . 110.60(9) ?
C6 C7 C8 . . 108.34(8) ?
C8A C8 C7 . . 112.23(8) ?
C4A C8A O1 . . 122.61(9) ?
C4A C8A C8 . . 125.70(9) ?
O1 C8A C8 . . 111.69(8) ?
N2 C9 C3 . . 178.34(11) ?
C13 C12 C21 . . 121.76(10) ?
C12 C13 C14 . . 118.75(10) ?
C12 C13 C4 . . 121.77(9) ?
C14 C13 C4 . . 119.37(9) ?
C15 C14 C13 . . 120.90(11) ?
C14 C15 C16 . . 121.22(11) ?
C15 C16 C21 . . 118.42(10) ?
C15 C16 C17 . . 123.10(12) ?
C21 C16 C17 . . 118.48(13) ?
C18 C17 C16 . . 121.23(14) ?
C17 C18 C19 . . 120.17(12) ?
C20 C19 C18 . . 120.53(14) ?
C19 C20 C21 . . 120.63(13) ?
C20 C21 C12 . . 122.14(11) ?
C20 C21 C16 . . 118.93(11) ?
C12 C21 C16 . . 118.93(10) ?
C2 N1 H01 . . 120.8(9) ?
C2 N1 H02 . . 119.5(9) ?
H01 N1 H02 . . 119.5(13) ?
C4A C4 H4 . . 108.6 ?
C3 C4 H4 . . 108.6 ?
C13 C4 H4 . . 108.6 ?
C5 C6 H6A . . 109.0 ?
C7 C6 H6A . . 109.0 ?
C5 C6 H6B . . 109.0 ?
C7 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?
C8A C8 H8A . . 109.2 ?
C7 C8 H8A . . 109.2 ?
C8A C8 H8B . . 109.2 ?
C7 C8 H8B . . 109.2 ?
H8A C8 H8B . . 107.9 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 H12 . . 119.1 ?
C21 C12 H12 . . 119.1 ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
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
O1 C2 . 1.3733(11) ?
O1 C8A . 1.3769(11) ?
C2 N1 . 1.3355(13) ?
C2 C3 . 1.3628(13) ?
C3 C9 . 1.4109(13) ?
C3 C4 . 1.5193(13) ?
C4 C4A . 1.5035(13) ?
C4 C13 . 1.5278(14) ?
C4A C8A . 1.3400(14) ?
C4A C5 . 1.4681(13) ?
C5 O2 . 1.2259(13) ?
C5 C6 . 1.5101(14) ?
C6 C7 . 1.5362(15) ?
C7 C10 . 1.5316(15) ?
C7 C11 . 1.5323(15) ?
C7 C8 . 1.5384(14) ?
C8 C8A . 1.4885(13) ?
C9 N2 . 1.1553(13) ?
C12 C13 . 1.3721(14) ?
C12 C21 . 1.4173(14) ?
C13 C14 . 1.4164(14) ?
C14 C15 . 1.3678(17) ?
C15 C16 . 1.4135(18) ?
C16 C21 . 1.4206(17) ?
C16 C17 . 1.4244(17) ?
C17 C18 . 1.359(2) ?
C18 C19 . 1.405(2) ?
C19 C20 . 1.3724(18) ?
C20 C21 . 1.4172(17) ?
N1 H01 . 0.895(13) ?
N1 H02 . 0.901(13) ?
C4 H4 . 1.0000 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H01 N2 5_676 0.895(13) 2.110(13) 2.9948(12) 169.9(13) yes
N1 H02 O2 6_565 0.901(13) 1.941(13) 2.8404(11) 175.8(14) yes
C6 H6B N2 1_545 0.99 2.69 3.6366(14) 160 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8A O1 C2 N1 . . . . 171.82(8) ?
C8A O1 C2 C3 . . . . -8.36(13) y
N1 C2 C3 C9 . . . . -3.54(16) ?
O1 C2 C3 C9 . . . . 176.67(9) ?
N1 C2 C3 C4 . . . . 170.13(10) ?
O1 C2 C3 C4 . . . . -9.65(14) y
C2 C3 C4 C4A . . . . 22.65(13) y
C9 C3 C4 C4A . . . . -163.67(8) ?
C2 C3 C4 C13 . . . . -100.65(11) ?
C9 C3 C4 C13 . . . . 73.03(11) ?
C3 C4 C4A C8A . . . . -20.86(12) y
C13 C4 C4A C8A . . . . 101.57(11) ?
C3 C4 C4A C5 . . . . 160.51(8) ?
C13 C4 C4A C5 . . . . -77.05(11) ?
C8A C4A C5 O2 . . . . 178.62(9) ?
C4 C4A C5 O2 . . . . -2.71(14) ?
C8A C4A C5 C6 . . . . 0.61(14) y
C4 C4A C5 C6 . . . . 179.28(8) ?
O2 C5 C6 C7 . . . . 150.21(10) ?
C4A C5 C6 C7 . . . . -31.83(13) y
C5 C6 C7 C10 . . . . 173.48(9) ?
C5 C6 C7 C11 . . . . -66.28(11) ?
C5 C6 C7 C8 . . . . 54.40(11) y
C10 C7 C8 C8A . . . . -167.89(9) ?
C11 C7 C8 C8A . . . . 72.21(11) ?
C6 C7 C8 C8A . . . . -47.78(11) y
C5 C4A C8A O1 . . . . -175.40(8) ?
C4 C4A C8A O1 . . . . 5.99(15) y
C5 C4A C8A C8 . . . . 5.73(15) y
C4 C4A C8A C8 . . . . -172.89(9) ?
C2 O1 C8A C4A . . . . 10.40(13) y
C2 O1 C8A C8 . . . . -170.59(8) ?
C7 C8 C8A C4A . . . . 19.52(14) y
C7 C8 C8A O1 . . . . -159.46(8) ?
C21 C12 C13 C14 . . . . -0.51(15) ?
C21 C12 C13 C4 . . . . -176.64(9) ?
C4A C4 C13 C12 . . . . -37.80(12) ?
C3 C4 C13 C12 . . . . 82.98(11) ?
C4A C4 C13 C14 . . . . 146.09(9) ?
C3 C4 C13 C14 . . . . -93.12(11) ?
C12 C13 C14 C15 . . . . -0.50(16) ?
C4 C13 C14 C15 . . . . 175.72(10) ?
C13 C14 C15 C16 . . . . 0.66(17) ?
C14 C15 C16 C21 . . . . 0.19(17) ?
C14 C15 C16 C17 . . . . -179.62(12) ?
C15 C16 C17 C18 . . . . -179.19(13) ?
C21 C16 C17 C18 . . . . 0.99(19) ?
C16 C17 C18 C19 . . . . 0.3(2) ?
C17 C18 C19 C20 . . . . -1.2(2) ?
C18 C19 C20 C21 . . . . 0.8(2) ?
C19 C20 C21 C12 . . . . -179.56(11) ?
C19 C20 C21 C16 . . . . 0.47(17) ?
C13 C12 C21 C20 . . . . -178.63(10) ?
C13 C12 C21 C16 . . . . 1.34(15) ?
C15 C16 C21 C20 . . . . 178.82(10) ?
C17 C16 C21 C20 . . . . -1.36(16) ?
C15 C16 C21 C12 . . . . -1.16(16) ?
C17 C16 C21 C12 . . . . 178.66(10) ?
_cod_database_fobs_code 2244102