#------------------------------------------------------------------------------
#$Date: 2021-02-05 16:51:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108741.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_2108741
loop_
_publ_author_name
'Schneider-Rauber, Gabriela'
'Arhangelskis, Mihails'
'Bond, Andrew D.'
'Ho, Raimundo'
'Nere, Nandkishor'
'Bordawekar, Shailendra'
'Sheikh, Ahmad Y.'
'Jones, William'
_publ_section_title
;
 Polymorphism and surface diversity arising from stress-induced
 transformations -- the case of multicomponent forms of carbamazepine
;
_journal_coeditor_code           RM5042SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              54
_journal_page_last               67
_journal_paper_doi               10.1107/S2052520620015437
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         '2(C15 H12 N2 O), C2 H3 F3 O'
_chemical_formula_sum            'C32 H27 F3 N4 O3'
_chemical_formula_weight         572.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.874(2)
_cell_angle_beta                 93.756(2)
_cell_angle_gamma                97.404(2)
_cell_formula_units_Z            2
_cell_length_a                   5.2419(2)
_cell_length_b                   15.0825(5)
_cell_length_c                   18.4638(6)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1398.30(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13193
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.851
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1097P)²+1.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3537
_reflns_number_total             5304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2108741.cif.'
_cod_database_code               2108741
_cod_database_fobs_code          2108741
_cambridge_user_name             'Gabi Schneider-Rauber'
_cambridge_user_crsid            gs487
_cambridge_supervisor_name       'William Jones'
_cambridge_supervisor_crsid      wj10
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             762o16H_4
_cambridge_data_id               WJ_K3_0034
_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   0.970
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1363(5) 0.90061(18) 0.44617(14) 0.0496(7) Uani 1 1 d . . . . .
O2 O 0.1967(5) 0.50090(16) 0.08638(13) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.3417(5) 0.93610(18) 0.34895(14) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.1960(6) 1.04832(19) 0.43753(15) 0.0394(7) Uani 1 1 d . . . . .
H21 H 0.1199 1.0666 0.4785 0.047 Uiso 1 1 calc R U . . .
H22 H 0.2561 1.0887 0.4131 0.047 Uiso 1 1 calc R U . . .
N3 N 0.3992(5) 0.37406(18) 0.07414(14) 0.0313(6) Uani 1 1 d . . . . .
N4 N 0.1870(6) 0.4048(2) -0.02902(15) 0.0428(8) Uani 1 1 d . . . . .
H41 H 0.0963 0.4386 -0.0502 0.051 Uiso 1 1 calc R U . . .
H42 H 0.2327 0.3541 -0.0564 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2196(6) 0.9611(2) 0.41295(18) 0.0351(8) Uani 1 1 d . . . . .
C2 C 0.3998(6) 0.9998(2) 0.30391(17) 0.0327(7) Uani 1 1 d . . . . .
C3 C 0.6217(7) 1.0652(2) 0.3234(2) 0.0412(9) Uani 1 1 d . . . . .
H3A H 0.7392 1.0656 0.3649 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6707(8) 1.1300(3) 0.2818(2) 0.0503(10) Uani 1 1 d . . . . .
H4A H 0.8224 1.1746 0.2948 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4997(8) 1.1297(3) 0.2218(2) 0.0508(10) Uani 1 1 d . . . . .
H5A H 0.5326 1.1743 0.1937 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2818(8) 1.0648(3) 0.2027(2) 0.0456(9) Uani 1 1 d . . . . .
H6A H 0.1646 1.0658 0.1615 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2266(7) 0.9971(2) 0.24199(18) 0.0362(8) Uani 1 1 d . . . . .
C8 C -0.0023(7) 0.9271(3) 0.21757(19) 0.0400(8) Uani 1 1 d . . . . .
H8A H -0.1478 0.9460 0.1953 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0312(7) 0.8396(3) 0.22293(19) 0.0408(9) Uani 1 1 d . . . . .
H9A H -0.1938 0.8032 0.2034 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1592(7) 0.7939(2) 0.25543(18) 0.0365(8) Uani 1 1 d . . . . .
C11 C 0.1659(8) 0.6994(2) 0.2252(2) 0.0450(9) Uani 1 1 d . . . . .
H11A H 0.0403 0.6657 0.1854 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3491(8) 0.6543(3) 0.2517(2) 0.0499(10) Uani 1 1 d . . . . .
H12A H 0.3507 0.5906 0.2298 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5302(8) 0.7016(3) 0.3101(2) 0.0528(10) Uani 1 1 d . . . . .
H13A H 0.6563 0.6705 0.3286 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5290(7) 0.7947(3) 0.3418(2) 0.0441(9) Uani 1 1 d . . . . .
H14A H 0.6545 0.8272 0.3821 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3454(6) 0.8405(2) 0.31511(17) 0.0324(7) Uani 1 1 d . . . . .
C16 C 0.2559(6) 0.4304(2) 0.04530(18) 0.0316(7) Uani 1 1 d . . . . .
C17 C 0.4134(6) 0.2813(2) 0.03340(17) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.5915(7) 0.2658(3) -0.0192(2) 0.0447(9) Uani 1 1 d . . . . .
H18A H 0.7051 0.3163 -0.0270 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6035(8) 0.1767(3) -0.0602(2) 0.0522(11) Uani 1 1 d . . . . .
H19A H 0.7226 0.1661 -0.0968 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4408(9) 0.1033(3) -0.0474(2) 0.0554(11) Uani 1 1 d . . . . .
H20A H 0.4520 0.0419 -0.0740 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2638(8) 0.1193(3) 0.0037(2) 0.0499(10) Uani 1 1 d . . . . .
H21A H 0.1503 0.0684 0.0109 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2447(6) 0.2085(2) 0.04574(18) 0.0360(8) Uani 1 1 d . . . . .
C23 C 0.0540(7) 0.2218(2) 0.1006(2) 0.0412(9) Uani 1 1 d . . . . .
H23A H -0.1040 0.1803 0.0884 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0776(7) 0.2858(2) 0.1658(2) 0.0396(8) Uani 1 1 d . . . . .
H24A H -0.0673 0.2863 0.1942 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3031(6) 0.3547(2) 0.19781(18) 0.0345(8) Uani 1 1 d . . . . .
C26 C 0.3672(8) 0.3799(3) 0.27568(19) 0.0465(9) Uani 1 1 d . . . . .
H26A H 0.2567 0.3550 0.3070 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5900(9) 0.4406(3) 0.3074(2) 0.0520(11) Uani 1 1 d . . . . .
H27A H 0.6308 0.4572 0.3603 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7514(7) 0.4766(3) 0.2629(2) 0.0466(10) Uani 1 1 d . . . . .
H28A H 0.9058 0.5170 0.2849 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6903(7) 0.4544(2) 0.1860(2) 0.0396(8) Uani 1 1 d . . . . .
H29A H 0.8022 0.4796 0.1552 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4649(6) 0.3952(2) 0.15420(17) 0.0311(7) Uani 1 1 d . . . . .
F1S F -0.180(2) 0.7422(6) 0.5355(8) 0.218(7) Uani 0.488(8) 1 d D U P A 1
F2S F 0.062(2) 0.6511(8) 0.5739(5) 0.170(5) Uani 0.488(8) 1 d D U P A 1
F3S F -0.219(2) 0.5940(6) 0.4760(6) 0.153(4) Uani 0.488(8) 1 d D U P A 1
O1S O 0.3395(17) 0.7657(5) 0.5026(4) 0.095(3) Uani 0.488(8) 1 d D . P A 1
H1S H 0.2772 0.8066 0.4853 0.143 Uiso 0.488(8) 1 d R U P A 1
C1S C -0.048(2) 0.6697(7) 0.5116(5) 0.121(6) Uani 0.488(8) 1 d D . P A 1
C2S C 0.155(3) 0.6931(8) 0.4648(6) 0.134(7) Uani 0.488(8) 1 d D . P A 1
H2S H 0.2394 0.6382 0.4463 0.161 Uiso 0.488(8) 1 calc R U P A 1
H3S H 0.0730 0.7091 0.4207 0.161 Uiso 0.488(8) 1 calc R U P A 1
F1T F 1.073(3) 0.6033(12) 0.4515(8) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
F2T F 0.997(4) 0.6015(15) 0.5661(8) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
F3T F 0.671(3) 0.5931(15) 0.4846(11) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
O1T O 0.790(5) 0.7645(15) 0.5869(12) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
H1T H 0.6505 0.7648 0.5608 0.369 Uiso 0.512(8) 1 d R U P A 2
C1T C 0.920(3) 0.6328(11) 0.5065(8) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
C2T C 0.937(5) 0.7338(12) 0.5299(15) 0.246(5) Uiso 0.512(8) 1 d D U P A 2
H2T H 1.1198 0.7611 0.5462 0.295 Uiso 0.512(8) 1 calc R U P A 2
H3T H 0.8813 0.7563 0.4861 0.295 Uiso 0.512(8) 1 calc R U P A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 120.8(3) . . ?
C1 N1 C15 119.7(3) . . ?
C2 N1 C15 117.2(2) . . ?
C1 N2 H21 120.0 . . ?
C1 N2 H22 120.0 . . ?
H21 N2 H22 120.0 . . ?
C16 N3 C17 122.0(3) . . ?
C16 N3 C30 118.8(3) . . ?
C17 N3 C30 116.1(2) . . ?
C16 N4 H41 120.0 . . ?
C16 N4 H42 120.0 . . ?
H41 N4 H42 120.0 . . ?
O1 C1 N2 122.3(3) . . ?
O1 C1 N1 120.0(3) . . ?
N2 C1 N1 117.8(3) . . ?
C3 C2 C7 120.9(3) . . ?
C3 C2 N1 119.9(3) . . ?
C7 C2 N1 119.2(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C6 C7 C2 117.3(3) . . ?
C6 C7 C8 120.0(3) . . ?
C2 C7 C8 122.7(3) . . ?
C9 C8 C7 127.6(3) . . ?
C9 C8 H8A 116.2 . . ?
C7 C8 H8A 116.2 . . ?
C8 C9 C10 127.2(3) . . ?
C8 C9 H9A 116.4 . . ?
C10 C9 H9A 116.4 . . ?
C15 C10 C11 117.2(3) . . ?
C15 C10 C9 123.0(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 N1 120.0(3) . . ?
C10 C15 N1 119.2(3) . . ?
O2 C16 N4 122.6(3) . . ?
O2 C16 N3 121.0(3) . . ?
N4 C16 N3 116.4(3) . . ?
C18 C17 C22 121.0(3) . . ?
C18 C17 N3 119.5(3) . . ?
C22 C17 N3 119.5(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 122.0(4) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C17 C22 C21 117.3(3) . . ?
C17 C22 C23 122.8(3) . . ?
C21 C22 C23 119.9(3) . . ?
C24 C23 C22 127.3(3) . . ?
C24 C23 H23A 116.3 . . ?
C22 C23 H23A 116.3 . . ?
C23 C24 C25 126.6(3) . . ?
C23 C24 H24A 116.7 . . ?
C25 C24 H24A 116.7 . . ?
C30 C25 C26 117.8(3) . . ?
C30 C25 C24 122.8(3) . . ?
C26 C25 C24 119.3(3) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C25 121.2(3) . . ?
C29 C30 N3 119.4(3) . . ?
C25 C30 N3 119.4(3) . . ?
C2S O1S H1S 95.9 . . ?
F3S C1S F2S 106.9(8) . . ?
F3S C1S F1S 108.9(7) . . ?
F2S C1S F1S 106.9(7) . . ?
F3S C1S C2S 113.0(8) . . ?
F2S C1S C2S 109.8(9) . . ?
F1S C1S C2S 111.2(10) . . ?
O1S C2S C1S 113.0(9) . . ?
O1S C2S H2S 109.0 . . ?
C1S C2S H2S 109.0 . . ?
O1S C2S H3S 109.0 . . ?
C1S C2S H3S 109.0 . . ?
H2S C2S H3S 107.8 . . ?
C2T O1T H1T 99.0 . . ?
F2T C1T F3T 106.4(8) . . ?
F2T C1T F1T 107.1(8) . . ?
F3T C1T F1T 110.2(9) . . ?
F2T C1T C2T 109.1(13) . . ?
F3T C1T C2T 110.2(12) . . ?
F1T C1T C2T 113.5(12) . . ?
O1T C2T C1T 114.1(14) . . ?
O1T C2T H2T 108.7 . . ?
C1T C2T H2T 108.7 . . ?
O1T C2T H3T 108.7 . . ?
C1T C2T H3T 108.7 . . ?
H2T C2T H3T 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.264(4) . ?
O2 C16 1.237(4) . ?
N1 C1 1.377(4) . ?
N1 C2 1.431(4) . ?
N1 C15 1.431(4) . ?
N2 C1 1.310(4) . ?
N2 H21 0.8800 . ?
N2 H22 0.8800 . ?
N3 C16 1.378(4) . ?
N3 C17 1.434(4) . ?
N3 C30 1.444(4) . ?
N4 C16 1.344(4) . ?
N4 H41 0.8800 . ?
N4 H42 0.8800 . ?
C2 C3 1.392(5) . ?
C2 C7 1.402(5) . ?
C3 C4 1.390(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.400(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.460(5) . ?
C8 C9 1.337(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.460(5) . ?
C9 H9A 0.9500 . ?
C10 C15 1.404(5) . ?
C10 C11 1.406(5) . ?
C11 C12 1.375(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(5) . ?
C14 H14A 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C22 1.392(5) . ?
C18 C19 1.387(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.403(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.467(5) . ?
C23 C24 1.337(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.458(5) . ?
C24 H24A 0.9500 . ?
C25 C30 1.390(5) . ?
C25 C26 1.402(5) . ?
C26 C27 1.387(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.368(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29A 0.9500 . ?
F1S C1S 1.368(7) . ?
F2S C1S 1.358(7) . ?
F3S C1S 1.357(7) . ?
O1S C2S 1.377(7) . ?
O1S H1S 0.8500 . ?
C1S C2S 1.471(8) . ?
C2S H2S 0.9900 . ?
C2S H3S 0.9900 . ?
F1T C1T 1.361(8) . ?
F2T C1T 1.355(8) . ?
F3T C1T 1.358(8) . ?
O1T C2T 1.370(8) . ?
O1T H1T 0.8500 . ?
C1T C2T 1.470(8) . ?
C2T H2T 0.9900 . ?
C2T H3T 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 O1 169.8(3) . . . . ?
C15 N1 C1 O1 7.7(5) . . . . ?
C2 N1 C1 N2 -10.6(4) . . . . ?
C15 N1 C1 N2 -172.7(3) . . . . ?
C1 N1 C2 C3 82.9(4) . . . . ?
C15 N1 C2 C3 -114.6(3) . . . . ?
C1 N1 C2 C7 -95.0(4) . . . . ?
C15 N1 C2 C7 67.5(4) . . . . ?
C7 C2 C3 C4 1.2(5) . . . . ?
N1 C2 C3 C4 -176.7(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C2 2.1(5) . . . . ?
C5 C6 C7 C8 -177.4(3) . . . . ?
C3 C2 C7 C6 -2.3(5) . . . . ?
N1 C2 C7 C6 175.6(3) . . . . ?
C3 C2 C7 C8 177.2(3) . . . . ?
N1 C2 C7 C8 -5.0(5) . . . . ?
C6 C7 C8 C9 147.7(4) . . . . ?
C2 C7 C8 C9 -31.7(5) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C15 31.4(6) . . . . ?
C8 C9 C10 C11 -146.7(4) . . . . ?
C15 C10 C11 C12 -1.2(6) . . . . ?
C9 C10 C11 C12 177.0(4) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C10 -0.4(6) . . . . ?
C13 C14 C15 N1 178.8(3) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
C9 C10 C15 C14 -177.2(3) . . . . ?
C11 C10 C15 N1 -178.3(3) . . . . ?
C9 C10 C15 N1 3.6(5) . . . . ?
C1 N1 C15 C14 -83.0(4) . . . . ?
C2 N1 C15 C14 114.3(4) . . . . ?
C1 N1 C15 C10 96.2(4) . . . . ?
C2 N1 C15 C10 -66.5(4) . . . . ?
C17 N3 C16 O2 163.2(3) . . . . ?
C30 N3 C16 O2 4.1(5) . . . . ?
C17 N3 C16 N4 -17.1(4) . . . . ?
C30 N3 C16 N4 -176.3(3) . . . . ?
C16 N3 C17 C18 84.2(4) . . . . ?
C30 N3 C17 C18 -116.2(3) . . . . ?
C16 N3 C17 C22 -94.3(4) . . . . ?
C30 N3 C17 C22 65.4(4) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
N3 C17 C18 C19 -178.6(3) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C21 2.2(6) . . . . ?
C19 C20 C21 C22 -1.7(6) . . . . ?
C18 C17 C22 C21 0.6(5) . . . . ?
N3 C17 C22 C21 179.1(3) . . . . ?
C18 C17 C22 C23 180.0(3) . . . . ?
N3 C17 C22 C23 -1.6(5) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
C17 C22 C23 C24 -32.9(5) . . . . ?
C21 C22 C23 C24 146.5(4) . . . . ?
C22 C23 C24 C25 -2.1(6) . . . . ?
C23 C24 C25 C30 33.7(6) . . . . ?
C23 C24 C25 C26 -144.1(4) . . . . ?
C30 C25 C26 C27 -2.3(5) . . . . ?
C24 C25 C26 C27 175.6(3) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 -2.5(5) . . . . ?
C28 C29 C30 N3 178.5(3) . . . . ?
C26 C25 C30 C29 3.6(5) . . . . ?
C24 C25 C30 C29 -174.2(3) . . . . ?
C26 C25 C30 N3 -177.4(3) . . . . ?
C24 C25 C30 N3 4.8(5) . . . . ?
C16 N3 C30 C29 -88.7(4) . . . . ?
C17 N3 C30 C29 110.9(3) . . . . ?
C16 N3 C30 C25 92.2(4) . . . . ?
C17 N3 C30 C25 -68.1(4) . . . . ?
F3S C1S C2S O1S -175.5(11) . . . . ?
F2S C1S C2S O1S -56.3(14) . . . . ?
F1S C1S C2S O1S 61.7(15) . . . . ?
F2T C1T C2T O1T -59(3) . . . . ?
F3T C1T C2T O1T 58(3) . . . . ?
F1T C1T C2T O1T -178(2) . . . . ?
