#------------------------------------------------------------------------------
#$Date: 2021-10-14 05:26:30 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243932.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_2243932
loop_
_publ_author_name
'Atio\(glu, Zeliha'
'Akkurt, Mehmet'
'Mammadova, Gunay Z.'
'Mlowe, Sixberth'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
(3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1H,6H,7H-3a,6:7,11b-diepoxydibenzo[de,h]isoquinolin-2-ium
trifluoromethanesulfonate
;
_journal_coeditor_code WM5617
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021010173
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C30 H28 N O2 +, C F3 O3 S -'
_chemical_formula_moiety 'C30 H28 N O2 +, C F3 O3 S -'
_chemical_formula_sum 'C31 H28 F3 N O5 S'
_chemical_formula_weight 583.60
_chemical_name_systematic
;(3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-Dibenzyl-2,3,6a,11c-tetrahydro-1H,6H,7H-3a,6:7,11b-diepoxydibenzo[de,h]isoquinolin-2-ium
trifluoromethanesulfonate
;
_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
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 91.786(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.1507(9)
_cell_length_b 18.4653(15)
_cell_length_c 12.8519(10)
_cell_measurement_reflns_used 9807
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 34.64
_cell_measurement_theta_min 2.72
_cell_volume 2644.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker KAPPA APEXII area-detector diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0379
_diffrn_reflns_av_unetI/netI 0.0244
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -29
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 101039
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 35.109
_diffrn_reflns_theta_min 3.247
_exptl_absorpt_coefficient_mu 0.188
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.924
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; (Bruker, 2013)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.466
_exptl_crystal_description fragment
_exptl_crystal_F_000 1216
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.320
_exptl_crystal_size_min 0.160
_refine_diff_density_max 0.557
_refine_diff_density_min -0.323
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.036
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 370
_refine_ls_number_reflns 11684
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.036
_refine_ls_R_factor_all 0.0559
_refine_ls_R_factor_gt 0.0392
_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^)+(0.0527P)^2^+0.8665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0992
_refine_ls_wR_factor_ref 0.1090
_reflns_number_gt 9164
_reflns_number_total 11684
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5617sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2243932
_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 0.929
_shelx_estimated_absorpt_t_max 0.971
_shelx_hkl_file
;
1 0 0 -4.7520 0.1435 5
1 0 0 -4.7145 0.0842 8
1 0 0 -4.7192 0.0844 10
1 0 0 -4.8924 0.1193 10
-1 0 0 -4.7929 0.1134 5
-1 0 0 -4.6872 0.0546 8
-1 0 0 -4.9009 0.0781 10
-1 0 0 -4.5405 0.0988 10
1 0 0 -4.6147 0.1314 1
2 0 0 3254.75 63.69 5
2 0 0 3034.93 58.92 1
-2 0 0 3246.88 60.20 1
3 0 0 -0.3785 0.5849 10
3 0 0 -0.2983 0.6025 10
-3 0 0 0.48146 0.77605 5
-3 0 0 -0.1953 0.3594 9
-3 0 0 0.02693 0.25155 8
3 0 0 0.16153 0.73859 5
3 0 0 0.46999 0.59807 8
-3 0 0 0.57611 0.60954 10
3 0 0 0.06195 0.67732 1
-3 0 0 -0.7760 0.6849 1
-3 0 0 -0.1268 0.8295 3
-3 0 0 -0.1397 0.5925 10
4 0 0 1962.08 37.47 1
-4 0 0 1970.50 39.22 3
-4 0 0 1984.92 37.15 4
-4 0 0 2021.23 40.00 5
-4 0 0 2002.83 38.27 10
-4 0 0 1982.51 38.22 10
-4 0 0 1943.39 37.35 1
4 0 0 1992.05 38.31 10
4 0 0 2025.75 38.34 10
4 0 0 2023.84 39.96 5
4 0 0 1977.67 36.94 8
5 0 0 1.61596 0.79791 10
-5 0 0 0.51241 0.75397 10
-5 0 0 -0.4969 0.9399 5
-5 0 0 0.17896 0.53375 8
-5 0 0 -1.1822 0.6872 10
5 0 0 -0.7288 0.7445 10
5 0 0 -0.6582 0.8187 1
5 0 0 0.91262 0.89073 5
-5 0 0 -2.2806 0.7648 1
-5 0 0 -0.6721 0.9834 3
-5 0 0 1.26363 0.80228 4
5 0 0 1.96237 0.82906 8
-6 0 0 149.217 4.734 3
-6 0 0 154.108 4.061 4
-6 0 0 152.792 4.228 10
6 0 0 153.841 4.372 1
-6 0 0 142.279 4.838 5
6 0 0 155.766 4.215 8
-6 0 0 145.663 4.175 1
-6 0 0 156.733 3.790 2
6 0 0 155.783 4.361 10
-6 0 0 157.588 4.277 10
-6 0 0 142.614 3.992 8
-7 0 0 -0.8793 0.9001 4
-7 0 0 -0.1363 1.2269 3
-7 0 0 0.28601 0.75660 2
-7 0 0 -0.7202 0.7412 8
-7 0 0 -0.5746 0.7961 10
-7 0 0 0.14237 1.18226 5
-7 0 0 -1.3772 0.9146 1
7 0 0 -2.3639 0.8780 10
7 0 0 -1.0814 1.0907 1
-7 0 0 -0.7086 0.9083 10
-8 0 0 242.935 5.741 2
-8 0 0 235.943 6.934 3
-8 0 0 241.271 6.056 8
8 0 0 246.501 6.615 1
-8 0 0 242.678 6.206 1
-8 0 0 236.469 6.162 4
-8 0 0 243.825 7.474 5
8 0 0 247.772 6.601 10
-8 0 0 248.527 6.352 10
-8 0 0 237.462 6.288 10
9 0 0 0.64025 1.46449 1
-9 0 0 -0.3387 1.4488 5
-9 0 0 0.01732 1.57629 3
-9 0 0 -0.8558 1.1452 10
-9 0 0 -0.7532 0.9571 10
-9 0 0 -0.5585 1.1970 4
-9 0 0 -1.4484 1.0866 1
-9 0 0 -1.9674 0.8227 8
-10 0 0 80.4824 3.6257 4
-10 0 0 89.8176 4.7032 3
10 0 0 82.1733 4.1983 1
-10 0 0 80.0834 4.3939 5
-10 0 0 82.8940 3.5823 10
-11 0 0 0.48443 2.05592 3
11 0 0 -2.0421 1.5680 1
-11 0 0 -1.9727 1.2550 10
-11 0 0 -1.7760 1.3110 4
-11 0 0 0.27998 1.80699 5
-12 0 0 0.72241 1.85329 5
-12 0 0 -0.9293 1.4617 4
-12 0 0 2.29610 2.29641 3
12 0 0 0.02592 1.85335 1
-12 0 0 -1.1255 1.2916 10
13 0 0 0.39582 1.97232 1
-13 0 0 1.88466 2.48776 3
-13 0 0 -0.2015 1.5552 4
-13 0 0 0.70636 1.45029 10
-13 0 0 -0.5338 1.9003 5
-14 0 0 34.5043 4.1766 3
-14 0 0 31.8461 2.7616 10
-14 0 0 25.1953 3.5857 5
14 0 0 35.3928 3.7436 1
-15 0 0 0.16772 1.58912 10
15 0 0 1.41706 2.47041 1
-15 0 0 -1.5683 2.7437 3
-16 0 0 29.8480 4.2965 3
-16 0 0 19.9551 2.4465 10
16 0 0 20.9688 3.5630 1
17 0 0 0.70183 2.65739 1
-17 0 0 3.13007 3.31210 3
-17 0 0 0.06011 1.43056 10
18 0 0 2.53584 2.92135 1
-18 0 0 5.20833 3.62578 3
0 -1 0 0.00255 0.02343 10
0 -1 0 0.01920 0.06531 10
0 1 0 -0.0210 0.0190 10
0 1 0 -0.0242 0.0362 9
0 1 0 0.00320 0.06711 10
1 -1 0 -0.6027 0.1180 8
1 -1 0 -0.4748 0.1239 10
-1 -1 0 -0.6549 0.1312 10
1 -1 0 -0.6080 0.1800 6
-1 -1 0 -0.8556 0.1392 9
1 -1 0 -0.4619 0.1826 1
-1 -1 0 -0.5907 0.1571 5
-1 -1 0 -0.5163 0.1279 7
-1 -1 0 -0.6654 0.0669 10
1 -1 0 -0.6462 0.1689 10
1 1 0 -0.6299 0.1773 1
1 1 0 -0.6514 0.1705 10
-1 1 0 -0.8174 0.1586 9
-1 1 0 -0.4983 0.1197 10
-1 1 0 -0.5021 0.1228 6
-1 1 0 -0.6358 0.0511 10
1 1 0 -0.9148 0.1711 5
-1 1 0 -0.7155 0.0923 8
1 1 0 -0.5324 0.1121 10
2 -1 0 1.37248 0.52232 1
2 -1 0 0.29453 0.36428 10
2 -1 0 -0.0027 0.3312 8
-2 -1 0 1.01511 0.50837 5
-2 -1 0 0.70914 0.39698 10
-2 -1 0 0.94087 0.38341 10
-2 -1 0 0.40722 0.31514 9
-2 -1 0 0.82467 0.57035 1
2 1 0 0.98125 0.56758 5
2 1 0 0.50406 0.37707 10
-2 1 0 0.51479 0.49016 5
-2 1 0 0.07566 0.14085 8
-2 1 0 1.14339 0.42454 9
-2 1 0 0.27008 0.32369 10
2 1 0 0.60407 0.50150 1
-2 1 0 1.40376 0.55316 1
-3 -1 0 33.6074 1.5945 1
-3 -1 0 35.0441 1.7512 5
-3 -1 0 34.2204 1.5321 4
3 -1 0 32.0144 1.4834 8
3 -1 0 34.9760 1.5425 10
-3 -1 0 34.7514 1.3967 10
3 -1 0 34.1780 1.6478 1
-3 -1 0 33.6590 1.6295 3
3 -1 0 32.8229 1.7541 5
-3 -1 0 33.3112 1.4640 10
-3 -1 0 35.6379 1.4389 10
-3 1 0 32.1584 1.4396 10
-3 1 0 26.7223 1.2479 9
-3 1 0 34.2976 1.6506 1
-3 1 0 34.2542 1.9814 3
-3 1 0 28.9075 1.4157 10
3 1 0 36.8182 1.5518 10
3 1 0 33.6016 1.5771 1
-3 1 0 32.0766 1.7054 5
-4 -1 0 0.22218 0.68273 10
4 -1 0 -0.6198 0.6985 1
-4 -1 0 0.43175 0.93189 3
-4 -1 0 0.11574 0.38745 8
-4 -1 0 0.14774 0.84389 1
4 -1 0 -1.0269 0.7920 5
-4 -1 0 0.69762 0.76425 4
-4 -1 0 -0.5563 0.8898 5
4 -1 0 -0.2027 0.7114 10
4 -1 0 0.41232 0.67198 8
-4 -1 0 0.57668 0.69623 10
-4 -1 0 -0.8327 0.7370 1
-4 1 0 -0.6213 0.6765 10
-4 1 0 -0.1896 0.7898 1
4 1 0 -0.4640 0.7877 5
-4 1 0 -0.0883 0.2627 8
-4 1 0 0.40350 0.46498 9
-4 1 0 -0.1452 0.6248 4
-4 1 0 0.68614 0.86690 5
-4 1 0 -0.6745 0.6974 10
4 1 0 0.32795 0.73178 10
-4 1 0 -0.3725 0.8860 3
4 1 0 0.42059 0.80108 1
-5 -1 0 162.288 4.166 10
5 -1 0 157.068 4.098 8
-5 -1 0 154.100 4.143 1
-5 -1 0 157.746 4.426 3
-5 -1 0 154.798 4.728 5
5 -1 0 166.086 4.761 5
-5 -1 0 153.690 4.099 10
-5 -1 0 158.562 4.044 4
5 -1 0 161.493 4.284 10
5 -1 0 150.379 4.203 1
5 1 0 157.836 4.234 10
5 1 0 167.461 4.806 5
-5 1 0 157.239 4.605 3
-5 1 0 152.756 4.132 10
-5 1 0 170.649 4.902 5
-5 1 0 154.984 4.161 1
-5 1 0 156.250 3.760 2
-5 1 0 156.591 3.908 4
5 1 0 148.843 4.180 1
-5 1 0 165.148 4.215 10
6 -1 0 2.56775 1.06859 1
6 -1 0 2.49627 0.90718 8
-6 -1 0 1.45364 0.92313 10
-6 -1 0 2.54179 0.86728 10
-6 -1 0 0.90170 1.21627 3
6 -1 0 2.58678 0.98211 10
6 -1 0 1.94040 0.96388 10
-6 -1 0 2.58780 1.19218 5
-6 -1 0 1.60643 0.79783 8
-6 -1 0 1.86053 0.73947 2
-6 -1 0 2.18682 0.98593 4
-6 -1 0 2.07421 0.98240 1
-6 1 0 1.47290 1.22403 3
-6 1 0 2.39152 1.17656 5
-6 1 0 2.19562 0.93962 10
-6 1 0 2.71297 0.90794 10
-6 1 0 2.55471 0.87859 4
6 1 0 3.34529 1.08685 1
6 1 0 2.13204 0.96692 10
-6 1 0 1.39918 0.70008 8
-6 1 0 3.30838 0.83172 2
-6 1 0 2.18936 1.02349 1
7 -1 0 78.4175 3.2373 10
-7 -1 0 76.7054 2.9488 10
-7 -1 0 77.3891 2.9404 10
7 -1 0 80.6970 3.1124 8
-7 -1 0 82.2530 2.5846 2
-7 -1 0 73.9257 3.5815 3
-7 -1 0 82.5394 3.0591 4
-7 -1 0 77.4060 3.6214 5
-7 -1 0 78.8309 2.8959 8
7 -1 0 83.6076 3.3470 1
-7 -1 0 73.8705 3.0634 1
7 -1 0 79.4116 3.1931 10
-7 1 0 70.4444 2.8955 10
7 1 0 75.6655 3.0249 10
-7 1 0 80.1323 3.6535 5
-7 1 0 78.2082 3.0807 1
-7 1 0 77.6836 2.8006 8
-7 1 0 79.5818 2.8485 4
-7 1 0 82.2610 3.0071 10
7 1 0 78.0672 3.2397 1
-7 1 0 81.1762 3.7594 3
-8 -1 0 109.325 3.714 10
8 -1 0 109.965 4.106 1
-8 -1 0 108.549 4.322 3
-8 -1 0 107.859 3.313 2
-8 -1 0 103.982 4.502 5
8 -1 0 112.684 3.933 8
-8 -1 0 114.927 3.597 8
-8 -1 0 102.926 3.869 4
-8 -1 0 108.250 3.763 1
-8 -1 0 102.905 3.684 10
8 -1 0 106.402 3.963 10
-8 1 0 108.601 4.401 3
-8 1 0 110.394 3.722 1
-8 1 0 117.532 4.785 5
-8 1 0 107.476 3.728 10
-8 1 0 105.363 3.511 8
-8 1 0 111.517 3.760 10
8 1 0 111.637 4.021 10
-8 1 0 111.358 3.608 4
8 1 0 108.792 4.151 1
-9 -1 0 183.010 6.203 3
-9 -1 0 179.206 5.228 10
-9 -1 0 181.101 5.193 1
-9 -1 0 182.972 5.283 10
-9 -1 0 176.821 5.034 8
-9 -1 0 167.869 6.247 5
-9 -1 0 177.224 5.196 4
9 -1 0 168.572 5.625 1
-9 -1 0 175.425 4.681 2
-9 1 0 173.155 5.160 1
-9 1 0 179.061 5.057 4
-9 1 0 175.076 5.255 10
9 1 0 161.390 5.521 1
-9 1 0 173.097 6.282 5
-9 1 0 170.425 6.175 3
-9 1 0 169.258 5.160 10
10 -1 0 55.0814 3.5190 1
-10 -1 0 53.1298 2.9209 10
-10 -1 0 56.2402 3.7242 5
-10 -1 0 58.9759 3.3044 4
-10 -1 0 52.8100 3.6585 3
-10 -1 0 54.9617 2.5290 2
-10 1 0 53.9082 2.9658 10
-10 1 0 56.8530 3.1309 4
-10 1 0 51.0221 3.6536 5
10 1 0 53.1537 3.4075 1
-10 1 0 49.7163 3.7007 3
11 -1 0 157.110 5.755 1
-11 -1 0 152.688 5.053 4
-11 -1 0 133.538 4.827 10
-11 -1 0 145.660 6.104 3
-11 -1 0 137.864 6.134 5
11 1 0 146.199 5.611 1
-11 1 0 156.388 6.388 3
-11 1 0 154.635 5.005 4
-11 1 0 138.201 4.888 10
-11 1 0 148.314 6.258 5
-12 -1 0 44.3382 4.1071 5
12 -1 0 32.3232 3.2136 1
-12 -1 0 34.2104 3.7088 3
-12 -1 0 35.3988 2.8695 4
-12 -1 0 34.5350 2.6540 10
-12 1 0 38.5982 2.7626 10
12 1 0 38.7393 3.4224 1
-12 1 0 33.3333 2.7097 4
-12 1 0 35.2347 3.6907 3
-12 1 0 32.6519 3.5978 5
-13 -1 0 3.53944 1.64682 10
-13 -1 0 5.58692 2.60122 3
-13 -1 0 1.05894 2.08172 5
13 -1 0 0.72267 2.13414 1
-13 -1 0 4.47509 1.81136 4
13 1 0 3.03148 2.08284 1
-13 1 0 2.00714 1.58063 10
-13 1 0 0.03875 2.33783 3
-13 1 0 2.31474 1.75569 4
-13 1 0 2.11957 2.15015 5
-14 -1 0 6.06104 2.52261 5
14 -1 0 4.16553 2.52924 1
-14 -1 0 5.28304 2.80341 3
-14 -1 0 4.06682 1.70582 10
-14 1 0 6.44410 2.66781 5
14 1 0 4.80611 2.38033 1
-14 1 0 3.25834 2.88760 3
-14 1 0 8.26273 1.91570 10
-15 -1 0 9.91783 2.03393 10
-15 -1 0 11.1610 3.2316 3
15 -1 0 12.5220 3.0878 1
-15 1 0 12.6660 2.1062 10
15 1 0 8.37546 2.76521 1
-15 1 0 18.1312 3.7601 3
-16 -1 0 50.7075 3.2892 10
16 -1 0 68.7819 5.1226 1
-16 -1 0 62.7704 5.7985 3
-16 1 0 51.9224 3.3254 10
16 1 0 56.3945 4.9873 1
-16 1 0 61.1596 5.6033 3
-17 -1 0 -0.7309 3.1610 3
17 -1 0 1.37692 2.86426 1
-17 -1 0 1.18815 1.50326 10
17 1 0 2.85829 2.95508 1
-17 1 0 2.70361 3.40922 3
-17 1 0 -0.8030 1.4203 10
18 -1 0 48.8137 5.0760 1
-18 -1 0 52.0117 5.8992 3
-18 1 0 53.0067 5.9185 3
18 1 0 53.3416 5.2080 1
0 -2 0 -11.835 0.225 10
0 -2 0 -11.843 0.274 1
0 -2 0 -11.654 0.163 10
0 2 0 -11.914 0.190 9
0 2 0 -11.940 0.139 10
0 2 0 -11.951 0.222 10
0 2 0 -12.034 0.243 1
-2 -2 0 399.539 7.779 7
-2 -2 0 406.484 7.894 1
2 -2 0 381.041 7.767 8
-2 -2 0 387.430 8.014 10
2 -2 0 399.213 8.095 10
2 -2 0 409.983 7.950 1
-2 2 0 331.915 7.937 10
2 2 0 409.729 7.910 1
-2 2 0 412.949 7.833 9
2 2 0 374.510 7.989 10
2 2 0 417.411 8.515 5
-2 2 0 404.433 7.905 1
3 -2 0 145.338 3.633 1
-3 -2 0 144.221 3.951 5
3 -2 0 148.173 3.628 10
-3 -2 0 148.307 3.559 10
-3 -2 0 143.339 3.499 4
-3 -2 0 145.010 3.568 1
-3 -2 0 144.049 3.455 7
3 -2 0 144.166 3.457 8
-3 -2 0 146.755 3.681 3
-3 -2 0 125.701 3.462 10
3 2 0 151.391 3.612 1
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1 3 -20 -1.1008 2.3379 6
-1 3 20 -0.3046 2.9005 1
-1 3 20 -1.9470 2.3762 9
0 -3 -20 14.1684 2.9843 2
0 -3 20 14.0567 3.3600 1
0 -3 20 14.0987 3.2621 9
0 -3 -20 17.3152 3.6089 7
0 3 -20 15.1734 3.3163 6
0 3 20 15.1351 3.3069 9
0 3 20 10.1448 3.3414 1
-1 -3 -20 -1.6994 2.5670 7
1 -3 20 4.16581 2.90706 1
1 -3 20 -0.4160 2.3910 9
-1 -3 -20 -2.3930 1.9314 2
-1 3 -20 4.92447 2.72911 6
1 3 20 3.17816 2.61166 9
-1 3 -20 1.24419 2.46268 7
-2 -3 -20 -2.4332 2.6779 7
-2 -3 -20 -0.2267 2.1310 2
2 -3 20 -0.1983 2.2823 9
2 3 20 2.28978 2.44746 9
-2 3 -20 -2.7205 2.2277 6
-2 3 -20 2.91237 2.51897 7
-2 3 -20 -2.7882 1.9612 2
3 -3 20 -0.2735 2.2257 9
-3 -3 -20 2.24456 2.55214 2
-3 -3 -20 -3.7555 2.6251 7
-3 3 -20 -0.6309 2.3983 7
3 3 20 3.03895 2.35191 9
-3 3 -20 3.48577 2.55426 6
-3 3 -20 0.83680 2.42783 2
-4 -4 20 -0.7502 2.8153 9
-4 -4 20 1.29994 3.28695 1
-4 -4 20 -4.3224 3.2140 1
4 -4 -20 -0.2454 2.7786 7
-4 4 20 -0.5425 3.2933 1
4 4 -20 0.45593 2.28449 6
-4 4 20 0.95163 2.81844 9
-3 -4 20 16.1339 3.5284 9
3 -4 -20 9.86070 3.34960 7
-3 -4 20 16.8947 3.8864 1
-3 -4 20 11.8613 3.8881 1
3 4 -20 15.8951 3.3498 6
-3 4 20 15.3999 3.5055 9
-3 4 20 13.9864 3.8189 1
-2 -4 20 8.05085 3.42005 1
2 -4 -20 7.15553 3.20202 7
-2 -4 20 10.2183 3.4261 1
-2 -4 20 6.45560 2.90614 9
2 4 -20 10.8154 3.0114 6
-2 4 20 5.45426 3.33154 1
-2 4 20 10.1378 3.1611 9
-1 -4 20 -1.7092 2.7515 1
-1 -4 20 3.93908 3.00367 1
1 -4 -20 1.46364 2.66467 7
-1 -4 20 -1.0308 2.5226 9
1 4 -20 4.34661 2.63325 6
-1 4 20 -3.8408 2.6638 1
-1 4 20 1.79883 2.67302 9
0 -4 -20 -0.5028 2.1865 2
0 -4 20 2.67989 2.92700 1
0 -4 -20 2.45077 2.89995 7
0 -4 20 2.74658 2.83773 1
0 -4 20 -2.6039 2.5456 9
0 4 20 -2.7658 2.5851 1
0 4 -20 -0.3294 2.3639 6
0 4 20 4.14500 2.65795 9
1 -4 20 10.7873 3.3015 1
1 -4 20 12.0689 3.2788 1
-1 -4 -20 11.3352 2.8913 2
1 -4 20 7.21611 2.85998 9
-1 -4 -20 9.49484 3.43492 7
-1 4 -20 8.53375 2.79194 6
1 4 20 8.68062 2.98693 9
-2 -4 -20 11.4673 3.0114 2
-2 -4 -20 10.6485 3.4708 7
2 -4 20 14.2239 3.0390 9
-2 4 -20 18.0495 3.4453 6
-2 4 -20 10.3483 3.0131 7
2 4 20 9.97797 2.71583 9
-3 -4 -20 14.8395 3.5195 7
3 -4 20 10.5417 2.7843 9
-3 -4 -20 13.3333 3.2166 2
-3 4 -20 11.2264 3.0835 7
3 4 20 18.0959 2.9926 9
-3 4 -20 16.8871 3.5828 6
-4 -5 20 34.0386 4.9287 1
4 -5 -20 34.2129 4.7020 7
-4 -5 20 30.0104 4.7100 1
-4 -5 20 35.1036 4.5243 9
-4 5 20 29.6304 4.7561 1
4 5 -20 40.5109 4.4965 6
-4 5 20 29.8128 4.3020 9
3 -5 -20 11.6535 3.3881 7
-3 -5 20 7.89852 3.10233 9
-3 -5 20 10.7884 3.7397 1
-3 -5 20 6.81384 3.48256 1
3 5 -20 10.8850 3.0022 6
-3 5 20 13.8949 3.8592 1
-3 5 20 4.85619 2.88180 9
-2 -5 20 8.30048 3.45133 1
2 -5 -20 8.90600 3.22589 7
-2 -5 20 4.85604 3.44767 1
-2 -5 20 5.10969 2.84850 9
-2 5 20 2.00170 3.19023 1
2 5 -20 12.2031 2.9961 6
-2 5 20 6.20625 2.97114 9
-1 -5 20 5.00402 2.81932 9
-1 -5 20 5.97366 3.22191 1
-1 -5 20 3.56301 3.11889 1
1 -5 -20 0.80740 2.66691 7
1 5 -20 -1.0771 2.2171 6
-1 5 20 -2.1130 2.6015 9
-1 5 20 -1.0054 2.7850 1
0 -5 -20 80.5561 6.1726 7
0 -5 20 71.8026 5.2836 9
0 -5 20 64.0817 5.4086 1
0 -5 20 67.5422 5.3545 1
0 -5 -20 81.3807 5.7386 2
0 5 20 71.4735 5.5275 1
0 5 -20 69.1554 5.1093 6
0 5 20 65.8221 5.1239 9
-1 -5 -20 -0.3473 2.8062 7
1 -5 20 -4.4602 2.5465 1
1 -5 20 -0.9286 2.7649 1
1 -5 20 -1.0717 2.4202 9
-1 -5 -20 0.97042 2.47995 2
1 5 20 -4.5273 2.2582 9
-1 5 -20 1.43027 2.36583 6
-2 -5 -20 -0.7221 2.3953 2
-2 -5 -20 0.38797 2.79306 7
2 -5 20 -0.0606 2.3505 9
2 5 20 2.93866 2.43013 9
-2 5 -20 2.13585 2.49146 6
-3 -5 -20 0.71423 2.61459 2
3 -5 20 -3.9134 2.1127 9
-3 -5 -20 2.91005 3.16320 7
-3 5 -20 2.93455 2.60248 6
3 5 20 0.28948 2.14647 9
-3 -6 20 -4.4584 3.0437 1
-3 -6 20 -0.8453 3.2449 1
-3 -6 20 1.67390 2.58211 9
3 -6 -20 -1.2089 2.6879 7
-3 6 20 4.83361 2.67900 9
3 6 -20 1.26224 2.53548 6
-3 6 20 -1.5760 2.8472 1
-2 -6 20 26.0231 3.8862 9
-2 -6 20 23.4348 4.1754 1
-2 -6 20 26.4591 4.2436 1
2 -6 -20 23.0257 4.1845 7
-2 6 20 20.1606 3.7338 9
-2 6 20 32.5850 4.4337 1
2 6 -20 28.8291 4.1862 6
1 -6 -20 -0.8729 2.8427 7
-1 -6 20 6.18996 3.13513 1
-1 -6 20 0.64249 2.95888 1
-1 -6 20 2.99732 2.77504 9
-1 6 20 2.58173 2.94612 1
-1 6 20 -1.2447 2.4960 9
1 6 -20 3.42042 2.60779 6
0 -6 20 10.4882 3.1354 9
0 -6 20 14.7300 3.5759 1
0 -6 -20 14.6276 3.1851 2
0 -6 20 5.60722 3.17688 1
0 -6 -20 11.3466 3.6605 7
0 6 -20 16.6094 3.4173 6
0 6 20 8.84145 3.06278 9
0 6 20 10.9906 3.1765 1
1 -6 20 5.82557 2.98614 1
-1 -6 -20 9.13371 3.36765 7
1 -6 20 10.1675 3.0024 9
1 -6 20 2.79286 2.91291 1
-1 -6 -20 10.3500 2.9525 2
-1 6 -20 8.54083 2.98315 6
1 6 20 9.37552 2.95518 9
-2 -6 -20 6.00820 3.35631 7
-2 -6 -20 9.56209 3.07084 2
2 -6 20 9.13325 2.88890 9
-2 6 -20 10.1792 3.0369 6
2 6 20 6.09820 2.64677 9
-2 -7 20 0.82927 3.31186 1
-2 -7 20 6.08719 2.92172 9
2 -7 -20 -3.2249 2.7802 7
-2 7 20 3.58096 2.98975 9
2 7 -20 -0.0723 2.2121 6
-2 7 20 0.89055 2.81788 1
-1 -7 20 0.62262 3.15395 1
1 -7 -20 0.31857 3.01381 7
-1 -7 20 0.91677 2.80813 9
-1 7 20 -1.1308 2.7982 1
-1 7 20 1.16496 2.76567 9
1 7 -20 0.24054 2.35207 6
0 -7 -20 12.3123 3.5473 7
0 -7 20 9.05827 3.10321 9
0 -7 -20 8.17478 2.94200 2
0 -7 20 12.8723 3.4680 1
0 7 -20 10.7812 2.9965 6
0 7 20 10.3425 3.1712 1
0 7 20 11.6097 3.0842 9
1 -7 20 -2.3427 2.6472 1
1 -7 20 -0.3640 2.5545 9
-1 -7 -20 0.73229 2.40617 2
-1 -7 -20 -3.3924 2.8191 7
-1 7 -20 2.65899 2.71382 6
1 7 20 1.28740 2.57084 9
-1 8 20 12.2896 3.4747 1
0 -8 -20 1.11528 2.52267 2
0 8 20 0.99245 2.75936 1
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 18883
_shelx_res_file
;
TITL 12 in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 05:18:49 on 15-Jul-2021
CELL 0.71073 11.1507 18.4653 12.8519 90.000 91.786 90.000
ZERR 4.00 0.0009 0.0015 0.0010 0.000 0.004 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H N O F S
UNIT 124 112 4 20 12 4
MERG 2
OMIT 0 2 1
OMIT 0 1 1
OMIT 1 0 1
OMIT 1 1 1
OMIT 0 2 0
OMIT -1 0 1
OMIT 1 1 0
OMIT -1 1 12
OMIT 2 1 8
OMIT 6 1 0
OMIT 1 4 3
OMIT -5 7 2
OMIT 5 8 1
EQIV $1 -x+2, -y+1, -z+1
HTAB C1 O1_$1
EQIV $2 -x+1, -y+1, -z+1
HTAB C6 O12_$2
HTAB C6A O3_$2
HTAB C7 O13_$2
HTAB C21 O12
HTAB C21 O13
HTAB C31 O2_$1
HTAB C1 O1_$1
HTAB C6 O12_$2
HTAB C6A O3_$2
HTAB C7 O13_$2
HTAB C21 O12
HTAB C21 O13
HTAB C31 O2_$1
FMAP 2
PLAN 3
SIZE 0.160 0.320 0.400
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.052700 0.866500
FVAR 0.38088
MOLE 1
C1 1 0.671751 0.698107 0.606470 11.00000 0.01146 0.01342 =
0.01318 0.00069 -0.00034 -0.00155
AFIX 23
H1A 2 0.747874 0.677220 0.634517 11.00000 -1.20000
H1B 2 0.660815 0.745773 0.640139 11.00000 -1.20000
AFIX 0
C3 1 0.563895 0.731153 0.437381 11.00000 0.01112 0.01283 =
0.01547 0.00156 -0.00136 0.00040
AFIX 23
H3A 2 0.547400 0.782451 0.454167 11.00000 -1.20000
H3B 2 0.572480 0.727711 0.361102 11.00000 -1.20000
AFIX 0
C3A 1 0.457539 0.686168 0.467333 11.00000 0.01028 0.01162 =
0.01533 -0.00090 -0.00111 0.00022
C4 1 0.332518 0.711721 0.433256 11.00000 0.01173 0.01769 =
0.01829 -0.00036 -0.00291 0.00223
AFIX 43
H4A 2 0.308749 0.759245 0.413203 11.00000 -1.20000
AFIX 0
C5 1 0.263698 0.652783 0.437721 11.00000 0.01128 0.02193 =
0.02066 -0.00173 -0.00270 -0.00046
AFIX 43
H5A 2 0.179772 0.649930 0.423199 11.00000 -1.20000
AFIX 0
C6 1 0.347055 0.590902 0.470870 11.00000 0.01129 0.01553 =
0.01883 -0.00238 0.00032 -0.00291
AFIX 13
H6A 2 0.318689 0.541383 0.450425 11.00000 -1.20000
AFIX 0
C6A 1 0.374633 0.601799 0.589127 11.00000 0.01099 0.01249 =
0.01751 -0.00122 0.00135 -0.00136
AFIX 13
H6AA 2 0.300307 0.606996 0.630059 11.00000 -1.20000
AFIX 0
C7 1 0.468003 0.549918 0.641814 11.00000 0.01275 0.01131 =
0.01793 -0.00033 0.00315 -0.00132
AFIX 13
H7A 2 0.451157 0.497142 0.631813 11.00000 -1.20000
AFIX 0
C7A 1 0.484359 0.574025 0.754562 11.00000 0.01298 0.01293 =
0.01700 0.00107 0.00189 0.00091
C8 1 0.447629 0.547335 0.848558 11.00000 0.01757 0.01521 =
0.01944 0.00389 0.00454 0.00190
AFIX 43
H8A 2 0.402374 0.503863 0.852077 11.00000 -1.20000
AFIX 0
C9 1 0.479292 0.586493 0.938833 11.00000 0.01936 0.02037 =
0.01683 0.00384 0.00412 0.00634
AFIX 43
H9A 2 0.457904 0.568103 1.004751 11.00000 -1.20000
AFIX 0
C10 1 0.541198 0.651527 0.933852 11.00000 0.01828 0.02014 =
0.01559 0.00024 -0.00049 0.00567
AFIX 43
H10A 2 0.559234 0.677754 0.995979 11.00000 -1.20000
AFIX 0
C11 1 0.577438 0.678950 0.837936 11.00000 0.01432 0.01570 =
0.01645 0.00003 -0.00202 0.00136
AFIX 43
H11A 2 0.619080 0.723684 0.833689 11.00000 -1.20000
AFIX 0
C11A 1 0.550309 0.638491 0.750036 11.00000 0.01189 0.01284 =
0.01452 0.00103 0.00040 0.00089
C11B 1 0.570232 0.649364 0.635212 11.00000 0.01058 0.01002 =
0.01459 -0.00008 0.00038 0.00008
C11C 1 0.448909 0.672675 0.586009 11.00000 0.01007 0.01147 =
0.01454 -0.00096 0.00006 0.00051
AFIX 13
H11B 2 0.410997 0.713740 0.623614 11.00000 -1.20000
AFIX 0
C21 1 0.732437 0.638957 0.444642 11.00000 0.01335 0.01159 =
0.01642 -0.00033 0.00157 0.00125
AFIX 23
H21A 2 0.796779 0.620964 0.492774 11.00000 -1.20000
H21B 2 0.667561 0.602337 0.443280 11.00000 -1.20000
AFIX 0
C22 1 0.782180 0.643209 0.337347 11.00000 0.01309 0.01219 =
0.01559 -0.00080 0.00058 0.00013
C23 1 0.906000 0.649832 0.326884 11.00000 0.01395 0.01710 =
0.01870 -0.00245 0.00237 -0.00117
AFIX 43
H23A 2 0.956202 0.657652 0.386914 11.00000 -1.20000
AFIX 0
C24 1 0.956632 0.645108 0.229568 11.00000 0.02076 0.01775 =
0.02361 -0.00245 0.00822 -0.00255
AFIX 43
H24A 2 1.040992 0.649480 0.223331 11.00000 -1.20000
AFIX 0
C25 1 0.883638 0.633998 0.141653 11.00000 0.03325 0.01570 =
0.01767 -0.00007 0.00741 -0.00074
AFIX 43
H25A 2 0.917969 0.630847 0.075074 11.00000 -1.20000
AFIX 0
C26 1 0.760529 0.627492 0.150954 11.00000 0.03086 0.02271 =
0.01605 -0.00184 -0.00317 0.00385
AFIX 43
H26A 2 0.710660 0.620084 0.090611 11.00000 -1.20000
AFIX 0
C27 1 0.709709 0.631771 0.248367 11.00000 0.01768 0.02093 =
0.01883 -0.00297 -0.00288 0.00131
AFIX 43
H27A 2 0.625384 0.626885 0.254281 11.00000 -1.20000
AFIX 0
C31 1 0.773333 0.770432 0.473551 11.00000 0.01269 0.01248 =
0.01725 0.00027 0.00152 -0.00233
AFIX 23
H31A 2 0.854007 0.752709 0.495500 11.00000 -1.20000
H31B 2 0.774954 0.781084 0.398112 11.00000 -1.20000
AFIX 0
C32 1 0.749280 0.839975 0.530679 11.00000 0.01380 0.01222 =
0.01505 0.00011 0.00125 -0.00253
C33 1 0.801814 0.852313 0.629510 11.00000 0.01883 0.01727 =
0.01567 0.00150 -0.00043 -0.00553
AFIX 43
H33A 2 0.845512 0.814676 0.663914 11.00000 -1.20000
AFIX 0
C34 1 0.790375 0.919398 0.677624 11.00000 0.02967 0.02216 =
0.01581 -0.00367 0.00424 -0.00985
AFIX 43
H34A 2 0.826658 0.927443 0.744486 11.00000 -1.20000
AFIX 0
C35 1 0.726158 0.974520 0.628221 11.00000 0.03105 0.01682 =
0.02732 -0.00621 0.00957 -0.00518
AFIX 43
H35A 2 0.718829 1.020368 0.660952 11.00000 -1.20000
AFIX 0
C36 1 0.672571 0.962467 0.530687 11.00000 0.02293 0.01388 =
0.03029 0.00028 0.00433 0.00105
AFIX 43
H36A 2 0.627312 0.999915 0.497391 11.00000 -1.20000
AFIX 0
C37 1 0.684864 0.895665 0.481376 11.00000 0.01729 0.01360 =
0.01965 0.00146 -0.00046 -0.00102
AFIX 43
H37A 2 0.649310 0.888096 0.414119 11.00000 -1.20000
AFIX 0
N2 3 0.682181 0.709485 0.490499 11.00000 0.01050 0.01097 =
0.01442 0.00028 -0.00011 -0.00061
O12 4 0.581138 0.574909 0.601064 11.00000 0.01147 0.01004 =
0.01806 -0.00041 0.00313 0.00019
O13 4 0.458026 0.613861 0.424822 11.00000 0.01252 0.01279 =
0.01652 -0.00281 0.00110 -0.00169
MOLE 2
C12 1 0.982945 0.441060 0.325331 11.00000 0.02291 0.02255 =
0.02789 0.00109 -0.00275 -0.00464
O1 4 1.073004 0.326016 0.245325 11.00000 0.01931 0.05520 =
0.03177 -0.01849 0.00219 0.00767
O2 4 1.000705 0.319548 0.421206 11.00000 0.03976 0.02810 =
0.02169 0.00351 -0.01096 0.00425
O3 4 0.858619 0.328201 0.273506 11.00000 0.01726 0.02174 =
0.02298 -0.00276 -0.00316 0.00017
F1 5 0.960053 0.471737 0.233051 11.00000 0.06575 0.03146 =
0.04324 0.01760 -0.01983 -0.01345
F2 5 0.903147 0.465478 0.392047 11.00000 0.03320 0.02423 =
0.06176 -0.01707 0.00859 0.00077
F3 5 1.091115 0.463680 0.359004 11.00000 0.02927 0.04143 =
0.04007 -0.00408 -0.00372 -0.01719
S1 6 0.977736 0.342434 0.314716 11.00000 0.01597 0.02037 =
0.01662 -0.00322 -0.00298 0.00469
HKLF 4
REM 12 in P2(1)/n
REM wR2 = 0.1090, GooF = S = 1.036, Restrained GooF = 1.036 for all data
REM R1 = 0.0392 for 9164 Fo > 4sig(Fo) and 0.0559 for all 11684 data
REM 370 parameters refined using 0 restraints
END
WGHT 0.0527 0.8667
REM Highest difference peak 0.557, deepest hole -0.323, 1-sigma level 0.062
Q1 1 0.8424 0.6463 0.3333 11.00000 0.05 0.56
Q2 1 0.5672 0.6571 0.7956 11.00000 0.05 0.55
Q3 1 0.7401 0.6417 0.2952 11.00000 0.05 0.54
;
_shelx_res_checksum 43744
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
C C1 0.67175(8) 0.69811(5) 0.60647(6) 0.01270(14) Uani d 1 . .
H H1A 0.747874 0.677220 0.634517 0.015 Uiso calc 1 . .
H H1B 0.660815 0.745773 0.640139 0.015 Uiso calc 1 . .
C C3 0.56390(8) 0.73115(5) 0.43738(7) 0.01317(14) Uani d 1 . .
H H3A 0.547400 0.782451 0.454167 0.016 Uiso calc 1 . .
H H3B 0.572480 0.727711 0.361102 0.016 Uiso calc 1 . .
C C3A 0.45754(7) 0.68617(5) 0.46733(7) 0.01244(13) Uani d 1 . .
C C4 0.33252(8) 0.71172(5) 0.43326(7) 0.01597(15) Uani d 1 . .
H H4A 0.308749 0.759245 0.413203 0.019 Uiso calc 1 . .
C C5 0.26370(8) 0.65278(5) 0.43772(8) 0.01802(16) Uani d 1 . .
H H5A 0.179772 0.649930 0.423199 0.022 Uiso calc 1 . .
C C6 0.34705(8) 0.59090(5) 0.47087(7) 0.01522(15) Uani d 1 . .
H H6A 0.318689 0.541383 0.450425 0.018 Uiso calc 1 . .
C C6A 0.37463(8) 0.60180(5) 0.58913(7) 0.01364(14) Uani d 1 . .
H H6AA 0.300307 0.606996 0.630059 0.016 Uiso calc 1 . .
C C7 0.46800(8) 0.54992(5) 0.64181(7) 0.01394(14) Uani d 1 . .
H H7A 0.451157 0.497142 0.631813 0.017 Uiso calc 1 . .
C C7A 0.48436(8) 0.57402(5) 0.75456(7) 0.01427(14) Uani d 1 . .
C C8 0.44763(9) 0.54734(5) 0.84856(7) 0.01733(16) Uani d 1 . .
H H8A 0.402374 0.503863 0.852077 0.021 Uiso calc 1 . .
C C9 0.47929(9) 0.58649(5) 0.93883(7) 0.01878(17) Uani d 1 . .
H H9A 0.457904 0.568103 1.004751 0.023 Uiso calc 1 . .
C C10 0.54120(9) 0.65153(5) 0.93385(7) 0.01802(16) Uani d 1 . .
H H10A 0.559234 0.677754 0.995979 0.022 Uiso calc 1 . .
C C11 0.57744(8) 0.67895(5) 0.83794(7) 0.01554(15) Uani d 1 . .
H H11A 0.619080 0.723684 0.833689 0.019 Uiso calc 1 . .
C C11A 0.55031(8) 0.63849(5) 0.75004(7) 0.01308(14) Uani d 1 . .
C C11B 0.57023(7) 0.64936(4) 0.63521(6) 0.01173(13) Uani d 1 . .
C C11C 0.44891(7) 0.67267(4) 0.58601(6) 0.01203(13) Uani d 1 . .
H H11B 0.410997 0.713740 0.623614 0.014 Uiso calc 1 . .
C C21 0.73244(8) 0.63896(5) 0.44464(7) 0.01377(14) Uani d 1 . .
H H21A 0.796779 0.620964 0.492774 0.017 Uiso calc 1 . .
H H21B 0.667561 0.602337 0.443280 0.017 Uiso calc 1 . .
C C22 0.78218(8) 0.64321(5) 0.33735(7) 0.01362(14) Uani d 1 . .
C C23 0.90600(8) 0.64983(5) 0.32688(7) 0.01655(15) Uani d 1 . .
H H23A 0.956202 0.657652 0.386914 0.020 Uiso calc 1 . .
C C24 0.95663(10) 0.64511(5) 0.22957(8) 0.02055(18) Uani d 1 . .
H H24A 1.040992 0.649480 0.223331 0.025 Uiso calc 1 . .
C C25 0.88364(11) 0.63400(5) 0.14165(8) 0.02207(19) Uani d 1 . .
H H25A 0.917969 0.630847 0.075074 0.026 Uiso calc 1 . .
C C26 0.76053(11) 0.62749(6) 0.15095(8) 0.02329(19) Uani d 1 . .
H H26A 0.710660 0.620084 0.090611 0.028 Uiso calc 1 . .
C C27 0.70971(9) 0.63177(6) 0.24837(8) 0.01922(17) Uani d 1 . .
H H27A 0.625384 0.626885 0.254281 0.023 Uiso calc 1 . .
C C31 0.77333(8) 0.77043(5) 0.47355(7) 0.01412(14) Uani d 1 . .
H H31A 0.854007 0.752709 0.495500 0.017 Uiso calc 1 . .
H H31B 0.774954 0.781084 0.398112 0.017 Uiso calc 1 . .
C C32 0.74928(8) 0.83997(5) 0.53068(7) 0.01367(14) Uani d 1 . .
C C33 0.80181(9) 0.85231(5) 0.62951(7) 0.01728(16) Uani d 1 . .
H H33A 0.845512 0.814676 0.663914 0.021 Uiso calc 1 . .
C C34 0.79037(10) 0.91940(6) 0.67762(8) 0.02248(19) Uani d 1 . .
H H34A 0.826658 0.927443 0.744486 0.027 Uiso calc 1 . .
C C35 0.72616(11) 0.97452(6) 0.62822(9) 0.0249(2) Uani d 1 . .
H H35A 0.718829 1.020368 0.660952 0.030 Uiso calc 1 . .
C C36 0.67257(10) 0.96247(5) 0.53069(9) 0.02229(19) Uani d 1 . .
H H36A 0.627312 0.999915 0.497391 0.027 Uiso calc 1 . .
C C37 0.68486(9) 0.89567(5) 0.48138(7) 0.01687(16) Uani d 1 . .
H H37A 0.649310 0.888096 0.414119 0.020 Uiso calc 1 . .
N N2 0.68218(6) 0.70948(4) 0.49050(6) 0.01197(12) Uani d 1 . .
O O12 0.58114(6) 0.57491(3) 0.60106(5) 0.01313(11) Uani d 1 . .
O O13 0.45803(6) 0.61386(3) 0.42482(5) 0.01393(11) Uani d 1 . .
C C12 0.98295(10) 0.44106(6) 0.32533(9) 0.0245(2) Uani d 1 . .
O O1 1.07300(8) 0.32602(6) 0.24533(7) 0.0354(2) Uani d 1 . .
O O2 1.00070(9) 0.31955(5) 0.42121(6) 0.03010(18) Uani d 1 . .
O O3 0.85862(7) 0.32820(4) 0.27351(6) 0.02074(14) Uani d 1 . .
F F1 0.96005(9) 0.47174(5) 0.23305(7) 0.0473(2) Uani d 1 . .
F F2 0.90315(7) 0.46548(4) 0.39205(8) 0.0396(2) Uani d 1 . .
F F3 1.09111(7) 0.46368(5) 0.35900(7) 0.03702(18) Uani d 1 . .
S S1 0.97774(2) 0.34243(2) 0.31472(2) 0.01773(5) 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
C1 0.0115(3) 0.0134(3) 0.0132(3) -0.0015(3) -0.0003(3) 0.0007(3)
C3 0.0111(3) 0.0128(3) 0.0155(3) 0.0004(3) -0.0014(3) 0.0016(3)
C3A 0.0103(3) 0.0116(3) 0.0153(3) 0.0002(3) -0.0011(3) -0.0009(3)
C4 0.0117(3) 0.0177(4) 0.0183(4) 0.0022(3) -0.0029(3) -0.0004(3)
C5 0.0113(3) 0.0219(4) 0.0207(4) -0.0005(3) -0.0027(3) -0.0017(3)
C6 0.0113(3) 0.0155(4) 0.0188(4) -0.0029(3) 0.0003(3) -0.0024(3)
C6A 0.0110(3) 0.0125(3) 0.0175(3) -0.0014(3) 0.0014(3) -0.0012(3)
C7 0.0128(3) 0.0113(3) 0.0179(4) -0.0013(3) 0.0031(3) -0.0003(3)
C7A 0.0130(3) 0.0129(3) 0.0170(3) 0.0009(3) 0.0019(3) 0.0011(3)
C8 0.0176(4) 0.0152(4) 0.0194(4) 0.0019(3) 0.0045(3) 0.0039(3)
C9 0.0194(4) 0.0204(4) 0.0168(4) 0.0063(3) 0.0041(3) 0.0038(3)
C10 0.0183(4) 0.0201(4) 0.0156(4) 0.0057(3) -0.0005(3) 0.0002(3)
C11 0.0143(4) 0.0157(4) 0.0164(3) 0.0014(3) -0.0020(3) 0.0000(3)
C11A 0.0119(3) 0.0128(3) 0.0145(3) 0.0009(3) 0.0004(3) 0.0010(3)
C11B 0.0106(3) 0.0100(3) 0.0146(3) 0.0001(2) 0.0004(3) -0.0001(2)
C11C 0.0101(3) 0.0115(3) 0.0145(3) 0.0005(2) 0.0001(3) -0.0010(2)
C21 0.0133(3) 0.0116(3) 0.0164(3) 0.0013(3) 0.0016(3) -0.0003(3)
C22 0.0131(3) 0.0122(3) 0.0156(3) 0.0001(3) 0.0006(3) -0.0008(3)
C23 0.0140(4) 0.0171(4) 0.0187(4) -0.0012(3) 0.0024(3) -0.0025(3)
C24 0.0208(4) 0.0178(4) 0.0236(4) -0.0025(3) 0.0082(3) -0.0025(3)
C25 0.0333(5) 0.0157(4) 0.0177(4) -0.0007(4) 0.0074(4) -0.0001(3)
C26 0.0309(5) 0.0227(4) 0.0160(4) 0.0038(4) -0.0032(4) -0.0018(3)
C27 0.0177(4) 0.0209(4) 0.0188(4) 0.0013(3) -0.0029(3) -0.0030(3)
C31 0.0127(3) 0.0125(3) 0.0172(3) -0.0023(3) 0.0015(3) 0.0003(3)
C32 0.0138(3) 0.0122(3) 0.0151(3) -0.0025(3) 0.0012(3) 0.0001(3)
C33 0.0188(4) 0.0173(4) 0.0157(3) -0.0055(3) -0.0004(3) 0.0015(3)
C34 0.0297(5) 0.0222(4) 0.0158(4) -0.0099(4) 0.0042(3) -0.0037(3)
C35 0.0310(5) 0.0168(4) 0.0273(5) -0.0052(4) 0.0096(4) -0.0062(3)
C36 0.0229(5) 0.0139(4) 0.0303(5) 0.0011(3) 0.0043(4) 0.0003(3)
C37 0.0173(4) 0.0136(4) 0.0196(4) -0.0010(3) -0.0005(3) 0.0015(3)
N2 0.0105(3) 0.0110(3) 0.0144(3) -0.0006(2) -0.0001(2) 0.0003(2)
O12 0.0115(3) 0.0100(2) 0.0181(3) 0.0002(2) 0.0031(2) -0.0004(2)
O13 0.0125(3) 0.0128(3) 0.0165(3) -0.0017(2) 0.0011(2) -0.0028(2)
C12 0.0229(5) 0.0225(5) 0.0279(5) -0.0046(4) -0.0027(4) 0.0011(4)
O1 0.0193(4) 0.0552(6) 0.0318(4) 0.0077(4) 0.0022(3) -0.0185(4)
O2 0.0398(5) 0.0281(4) 0.0217(3) 0.0043(3) -0.0110(3) 0.0035(3)
O3 0.0173(3) 0.0217(3) 0.0230(3) 0.0002(3) -0.0032(3) -0.0028(3)
F1 0.0658(6) 0.0315(4) 0.0432(5) -0.0135(4) -0.0198(4) 0.0176(3)
F2 0.0332(4) 0.0242(4) 0.0618(5) 0.0008(3) 0.0086(4) -0.0171(3)
F3 0.0293(4) 0.0414(4) 0.0401(4) -0.0172(3) -0.0037(3) -0.0041(3)
S1 0.01597(10) 0.02037(11) 0.01662(10) 0.00469(8) -0.00298(7) -0.00322(7)
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C11B C1 N2 . . 114.03(7) ?
C11B C1 H1A . . 108.7 ?
N2 C1 H1A . . 108.7 ?
C11B C1 H1B . . 108.7 ?
N2 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
C3A C3 N2 . . 114.76(7) ?
C3A C3 H3A . . 108.6 ?
N2 C3 H3A . . 108.6 ?
C3A C3 H3B . . 108.6 ?
N2 C3 H3B . . 108.6 ?
H3A C3 H3B . . 107.6 ?
O13 C3A C3 . . 113.64(7) ?
O13 C3A C4 . . 101.07(7) ?
C3 C3A C4 . . 118.43(7) ?
O13 C3A C11C . . 102.99(6) ?
C3 C3A C11C . . 114.39(7) ?
C4 C3A C11C . . 104.37(7) ?
C5 C4 C3A . . 104.92(8) ?
C5 C4 H4A . . 127.5 ?
C3A C4 H4A . . 127.5 ?
C4 C5 C6 . . 106.07(8) ?
C4 C5 H5A . . 127.0 ?
C6 C5 H5A . . 127.0 ?
O13 C6 C5 . . 100.79(7) ?
O13 C6 C6A . . 102.46(7) ?
C5 C6 C6A . . 106.05(7) ?
O13 C6 H6A . . 115.3 ?
C5 C6 H6A . . 115.3 ?
C6A C6 H6A . . 115.3 ?
C11C C6A C6 . . 100.00(7) ?
C11C C6A C7 . . 100.40(7) ?
C6 C6A C7 . . 117.10(7) ?
C11C C6A H6AA . . 112.6 ?
C6 C6A H6AA . . 112.6 ?
C7 C6A H6AA . . 112.6 ?
O12 C7 C7A . . 99.81(7) ?
O12 C7 C6A . . 102.95(7) ?
C7A C7 C6A . . 107.06(7) ?
O12 C7 H7A . . 115.1 ?
C7A C7 H7A . . 115.1 ?
C6A C7 H7A . . 115.1 ?
C8 C7A C11A . . 120.71(8) ?
C8 C7A C7 . . 134.42(8) ?
C11A C7A C7 . . 104.86(7) ?
C7A C8 C9 . . 117.80(9) ?
C7A C8 H8A . . 121.1 ?
C9 C8 H8A . . 121.1 ?
C10 C9 C8 . . 121.38(9) ?
C10 C9 H9A . . 119.3 ?
C8 C9 H9A . . 119.3 ?
C9 C10 C11 . . 120.66(9) ?
C9 C10 H10A . . 119.7 ?
C11 C10 H10A . . 119.7 ?
C11A C11 C10 . . 117.51(9) ?
C11A C11 H11A . . 121.2 ?
C10 C11 H11A . . 121.2 ?
C11 C11A C7A . . 121.86(8) ?
C11 C11A C11B . . 133.76(8) ?
C7A C11A C11B . . 104.27(7) ?
O12 C11B C1 . . 115.03(7) ?
O12 C11B C11A . . 100.71(6) ?
C1 C11B C11A . . 117.03(7) ?
O12 C11B C11C . . 102.84(6) ?
C1 C11B C11C . . 113.06(7) ?
C11A C11B C11C . . 106.53(7) ?
C11B C11C C6A . . 102.54(7) ?
C11B C11C C3A . . 111.64(7) ?
C6A C11C C3A . . 102.16(6) ?
C11B C11C H11B . . 113.2 ?
C6A C11C H11B . . 113.2 ?
C3A C11C H11B . . 113.2 ?
C22 C21 N2 . . 117.07(7) ?
C22 C21 H21A . . 108.0 ?
N2 C21 H21A . . 108.0 ?
C22 C21 H21B . . 108.0 ?
N2 C21 H21B . . 108.0 ?
H21A C21 H21B . . 107.3 ?
C27 C22 C23 . . 118.90(9) ?
C27 C22 C21 . . 121.51(8) ?
C23 C22 C21 . . 119.12(8) ?
C24 C23 C22 . . 120.75(9) ?
C24 C23 H23A . . 119.6 ?
C22 C23 H23A . . 119.6 ?
C25 C24 C23 . . 119.83(10) ?
C25 C24 H24A . . 120.1 ?
C23 C24 H24A . . 120.1 ?
C26 C25 C24 . . 119.99(9) ?
C26 C25 H25A . . 120.0 ?
C24 C25 H25A . . 120.0 ?
C25 C26 C27 . . 120.28(9) ?
C25 C26 H26A . . 119.9 ?
C27 C26 H26A . . 119.9 ?
C26 C27 C22 . . 120.25(9) ?
C26 C27 H27A . . 119.9 ?
C22 C27 H27A . . 119.9 ?
C32 C31 N2 . . 115.24(7) ?
C32 C31 H31A . . 108.5 ?
N2 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
N2 C31 H31B . . 108.5 ?
H31A C31 H31B . . 107.5 ?
C37 C32 C33 . . 119.13(8) ?
C37 C32 C31 . . 120.24(8) ?
C33 C32 C31 . . 120.30(8) ?
C34 C33 C32 . . 120.40(9) ?
C34 C33 H33A . . 119.8 ?
C32 C33 H33A . . 119.8 ?
C35 C34 C33 . . 120.19(9) ?
C35 C34 H34A . . 119.9 ?
C33 C34 H34A . . 119.9 ?
C34 C35 C36 . . 119.79(9) ?
C34 C35 H35A . . 120.1 ?
C36 C35 H35A . . 120.1 ?
C35 C36 C37 . . 120.37(10) ?
C35 C36 H36A . . 119.8 ?
C37 C36 H36A . . 119.8 ?
C32 C37 C36 . . 120.11(9) ?
C32 C37 H37A . . 119.9 ?
C36 C37 H37A . . 119.9 ?
C1 N2 C3 . . 112.75(7) ?
C1 N2 C31 . . 108.23(6) ?
C3 N2 C31 . . 108.19(6) ?
C1 N2 C21 . . 107.41(6) ?
C3 N2 C21 . . 111.80(6) ?
C31 N2 C21 . . 108.33(7) ?
C11B O12 C7 . . 96.31(6) ?
C3A O13 C6 . . 95.89(6) ?
F1 C12 F2 . . 108.40(11) ?
F1 C12 F3 . . 107.55(10) ?
F2 C12 F3 . . 107.45(9) ?
F1 C12 S1 . . 110.65(8) ?
F2 C12 S1 . . 111.39(8) ?
F3 C12 S1 . . 111.23(8) ?
O3 S1 O1 . . 115.08(5) ?
O3 S1 O2 . . 115.39(5) ?
O1 S1 O2 . . 114.31(6) ?
O3 S1 C12 . . 103.67(5) ?
O1 S1 C12 . . 103.51(6) ?
O2 S1 C12 . . 102.48(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
C1 C11B . 1.5014(12) ?
C1 N2 . 1.5132(11) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C3 C3A . 1.5077(12) ?
C3 N2 . 1.5198(11) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3A O13 . 1.4427(10) ?
C3A C4 . 1.5231(12) ?
C3A C11C . 1.5514(12) ?
C4 C5 . 1.3339(13) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.5253(14) ?
C5 H5A . 0.9500 ?
C6 O13 . 1.4515(11) ?
C6 C6A . 1.5543(13) ?
C6 H6A . 1.0000 ?
C6A C11C . 1.5500(12) ?
C6A C7 . 1.5544(13) ?
C6A H6AA . 1.0000 ?
C7 O12 . 1.4560(11) ?
C7 C7A . 1.5214(13) ?
C7 H7A . 1.0000 ?
C7A C8 . 1.3787(13) ?
C7A C11A . 1.4014(12) ?
C8 C9 . 1.4029(14) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.3876(15) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.4037(13) ?
C10 H10A . 0.9500 ?
C11 C11A . 1.3800(12) ?
C11 H11A . 0.9500 ?
C11A C11B . 1.5125(12) ?
C11B O12 . 1.4494(10) ?
C11B C11C . 1.5369(12) ?
C11C H11B . 1.0000 ?
C21 C22 . 1.5043(12) ?
C21 N2 . 1.5421(11) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C27 . 1.3956(13) ?
C22 C23 . 1.3967(13) ?
C23 C24 . 1.3909(13) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.3870(15) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.3869(17) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.3925(15) ?
C26 H26A . 0.9500 ?
C27 H27A . 0.9500 ?
C31 C32 . 1.5074(12) ?
C31 N2 . 1.5365(11) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C37 . 1.3952(13) ?
C32 C33 . 1.4007(13) ?
C33 C34 . 1.3921(14) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.3869(17) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.3897(16) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.3955(14) ?
C36 H36A . 0.9500 ?
C37 H37A . 0.9500 ?
C12 F1 . 1.3318(14) ?
C12 F2 . 1.3333(14) ?
C12 F3 . 1.3357(13) ?
C12 S1 . 1.8271(12) ?
O1 S1 . 1.4404(9) ?
O2 S1 . 1.4476(8) ?
O3 S1 . 1.4387(8) ?
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
C1 H1A O1 3_766 0.99 2.49 3.4043(13) 153.9 yes
C6 H6A O12 3_666 1.00 2.52 3.3040(11) 135.2 yes
C6A H6AA O3 3_666 1.00 2.50 3.4407(12) 156.8 yes
C7 H7A O13 3_666 1.00 2.41 3.2563(11) 142.1 yes
C21 H21B O12 . 0.99 2.33 2.9151(11) 117.1 yes
C21 H21B O13 . 0.99 2.35 3.0974(11) 131.6 yes
C31 H31A O2 3_766 0.99 2.33 3.2751(13) 158.7 yes
C9 H9A Cg10 4_576 0.95 2.71 3.2958(11) 121 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
N2 C3 C3A O13 . . . . -72.16(9) ?
N2 C3 C3A C4 . . . . 169.47(7) ?
N2 C3 C3A C11C . . . . 45.73(10) ?
O13 C3A C4 C5 . . . . 34.74(9) ?
C3 C3A C4 C5 . . . . 159.53(8) ?
C11C C3A C4 C5 . . . . -71.91(9) ?
C3A C4 C5 C6 . . . . -1.85(10) ?
C4 C5 C6 O13 . . . . -31.30(9) ?
C4 C5 C6 C6A . . . . 75.15(9) ?
O13 C6 C6A C11C . . . . 38.02(8) ?
C5 C6 C6A C11C . . . . -67.23(8) ?
O13 C6 C6A C7 . . . . -69.21(9) ?
C5 C6 C6A C7 . . . . -174.45(7) ?
C11C C6A C7 O12 . . . . -34.81(8) ?
C6 C6A C7 O12 . . . . 72.18(9) ?
C11C C6A C7 C7A . . . . 69.87(8) ?
C6 C6A C7 C7A . . . . 176.86(7) ?
O12 C7 C7A C8 . . . . -147.50(10) ?
C6A C7 C7A C8 . . . . 105.58(11) ?
O12 C7 C7A C11A . . . . 34.01(8) ?
C6A C7 C7A C11A . . . . -72.91(8) ?
C11A C7A C8 C9 . . . . -0.49(13) ?
C7 C7A C8 C9 . . . . -178.79(9) ?
C7A C8 C9 C10 . . . . 2.63(14) ?
C8 C9 C10 C11 . . . . -2.06(14) ?
C9 C10 C11 C11A . . . . -0.70(13) ?
C10 C11 C11A C7A . . . . 2.86(13) ?
C10 C11 C11A C11B . . . . 178.34(9) ?
C8 C7A C11A C11 . . . . -2.30(14) ?
C7 C7A C11A C11 . . . . 176.44(8) ?
C8 C7A C11A C11B . . . . -178.94(8) ?
C7 C7A C11A C11B . . . . -0.19(9) ?
N2 C1 C11B O12 . . . . 65.09(9) ?
N2 C1 C11B C11A . . . . -176.98(7) ?
N2 C1 C11B C11C . . . . -52.64(9) ?
C11 C11A C11B O12 . . . . 149.99(10) ?
C7A C11A C11B O12 . . . . -33.96(8) ?
C11 C11A C11B C1 . . . . 24.55(14) ?
C7A C11A C11B C1 . . . . -159.40(7) ?
C11 C11A C11B C11C . . . . -103.03(11) ?
C7A C11A C11B C11C . . . . 73.01(8) ?
O12 C11B C11C C6A . . . . 33.75(8) ?
C1 C11B C11C C6A . . . . 158.40(7) ?
C11A C11B C11C C6A . . . . -71.70(8) ?
O12 C11B C11C C3A . . . . -74.93(8) ?
C1 C11B C11C C3A . . . . 49.72(9) ?
C11A C11B C11C C3A . . . . 179.62(7) ?
C6 C6A C11C C11B . . . . -119.49(7) ?
C7 C6A C11C C11B . . . . 0.69(8) ?
C6 C6A C11C C3A . . . . -3.75(8) ?
C7 C6A C11C C3A . . . . 116.43(7) ?
O13 C3A C11C C11B . . . . 77.25(8) ?
C3 C3A C11C C11B . . . . -46.55(9) ?
C4 C3A C11C C11B . . . . -177.53(7) ?
O13 C3A C11C C6A . . . . -31.68(8) ?
C3 C3A C11C C6A . . . . -155.48(7) ?
C4 C3A C11C C6A . . . . 73.54(8) ?
N2 C21 C22 C27 . . . . -89.63(10) ?
N2 C21 C22 C23 . . . . 98.39(10) ?
C27 C22 C23 C24 . . . . -0.03(14) ?
C21 C22 C23 C24 . . . . 172.16(9) ?
C22 C23 C24 C25 . . . . 0.27(15) ?
C23 C24 C25 C26 . . . . -0.12(15) ?
C24 C25 C26 C27 . . . . -0.26(16) ?
C25 C26 C27 C22 . . . . 0.50(16) ?
C23 C22 C27 C26 . . . . -0.35(14) ?
C21 C22 C27 C26 . . . . -172.35(9) ?
N2 C31 C32 C37 . . . . -94.11(10) ?
N2 C31 C32 C33 . . . . 92.59(10) ?
C37 C32 C33 C34 . . . . -0.33(14) ?
C31 C32 C33 C34 . . . . 173.05(9) ?
C32 C33 C34 C35 . . . . 0.37(15) ?
C33 C34 C35 C36 . . . . 0.38(16) ?
C34 C35 C36 C37 . . . . -1.18(16) ?
C33 C32 C37 C36 . . . . -0.47(14) ?
C31 C32 C37 C36 . . . . -173.84(9) ?
C35 C36 C37 C32 . . . . 1.22(15) ?
C11B C1 N2 C3 . . . . 50.16(9) ?
C11B C1 N2 C31 . . . . 169.79(7) ?
C11B C1 N2 C21 . . . . -73.44(8) ?
C3A C3 N2 C1 . . . . -46.62(9) ?
C3A C3 N2 C31 . . . . -166.28(7) ?
C3A C3 N2 C21 . . . . 74.51(9) ?
C32 C31 N2 C1 . . . . -53.16(9) ?
C32 C31 N2 C3 . . . . 69.30(9) ?
C32 C31 N2 C21 . . . . -169.32(7) ?
C22 C21 N2 C1 . . . . -163.77(7) ?
C22 C21 N2 C3 . . . . 72.05(9) ?
C22 C21 N2 C31 . . . . -47.07(9) ?
C1 C11B O12 C7 . . . . -178.83(7) ?
C11A C11B O12 C7 . . . . 54.39(7) ?
C11C C11B O12 C7 . . . . -55.49(7) ?
C7A C7 O12 C11B . . . . -53.98(7) ?
C6A C7 O12 C11B . . . . 56.21(7) ?
C3 C3A O13 C6 . . . . 179.68(7) ?
C4 C3A O13 C6 . . . . -52.35(7) ?
C11C C3A O13 C6 . . . . 55.39(7) ?
C5 C6 O13 C3A . . . . 50.91(7) ?
C6A C6 O13 C3A . . . . -58.38(7) ?
F1 C12 S1 O3 . . . . -57.94(9) ?
F2 C12 S1 O3 . . . . 62.72(9) ?
F3 C12 S1 O3 . . . . -177.43(8) ?
F1 C12 S1 O1 . . . . 62.53(10) ?
F2 C12 S1 O1 . . . . -176.81(8) ?
F3 C12 S1 O1 . . . . -56.96(9) ?
F1 C12 S1 O2 . . . . -178.33(9) ?
F2 C12 S1 O2 . . . . -57.67(9) ?
F3 C12 S1 O2 . . . . 62.18(9) ?
_cod_database_fobs_code 2243932