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#$Date: 2025-03-04 21:50:10 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249731
loop_
_publ_author_name
'Prashanth, Jupally'
'Pisini, Krishna Prasad'
'Surampudi, Anuja Venkata Sai Durga'
'Nechipadappu, Sunil Kumar'
'Swain, Debasish'
'Balasubramanian, Sridhar'
_publ_section_title
;
 Flutamide degradation driven by sulfonic acids: unforeseen salts and salt
 polymorphs of a degraded flutamide impurity
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              997
_journal_page_last               1015
_journal_paper_doi               10.1039/D4CE00979G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C7 H6 F3 N2 O2 1+, C H3 O3 S 1-'
_chemical_formula_sum            'C8 H9 F3 N2 O5 S'
_chemical_formula_weight         302.23
_chemical_name_common            FluD-MSA(2:2)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.12
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6002(7)
_cell_length_b                   10.6466(7)
_cell_length_c                   20.3303(19)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.88
_cell_volume                     2294.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57350
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_min         2.712
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0314
_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/[σ²(Fo²)+(0.0262P)²+3.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                6919
_reflns_number_total             6971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00979g2.cif
_cod_data_source_block           kb1362_0m_pl
_cod_depositor_comments
'Adding full bibliography for 7249729--7249736.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7249731
_shelx_shelxl_version_number     2019/3
_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   0.901
_shelx_estimated_absorpt_t_max   0.934
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'
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
C1A C 0.1823(2) 0.7819(2) -0.35944(13) 0.0136(4) Uani 1 1 d . . . . .
C2A C 0.1305(2) 0.6838(2) -0.32216(13) 0.0121(4) Uani 1 1 d . . . . .
C3A C 0.1430(2) 0.6891(2) -0.25416(13) 0.0122(4) Uani 1 1 d . . . . .
H3A H 0.110151 0.623503 -0.227549 0.015 Uiso 1 1 calc R U . . .
C4A C 0.2038(2) 0.7911(2) -0.22520(13) 0.0123(4) Uani 1 1 d . . . . .
C5A C 0.2590(2) 0.8854(2) -0.26243(14) 0.0150(5) Uani 1 1 d . . . . .
H5A H 0.303176 0.952337 -0.241796 0.018 Uiso 1 1 calc R U . . .
C6A C 0.2483(3) 0.8799(3) -0.33082(14) 0.0154(5) Uani 1 1 d . . . . .
H6A H 0.286013 0.942806 -0.357458 0.019 Uiso 1 1 calc R U . . .
C7A C 0.0727(2) 0.5683(2) -0.35234(13) 0.0132(4) Uani 1 1 d . . . . .
N1A N 0.1670(2) 0.7879(2) -0.43161(12) 0.0163(4) Uani 1 1 d . . . . .
N2A N 0.2111(2) 0.7968(2) -0.15363(11) 0.0130(4) Uani 1 1 d D . . . .
H2NA H 0.146(4) 0.765(5) -0.140(2) 0.029(11) Uiso 1 1 d . . . . .
H2NB H 0.215(4) 0.872(4) -0.1394(19) 0.013(8) Uiso 1 1 d . . . . .
H2NC H 0.278(4) 0.750(5) -0.143(3) 0.053(16) Uiso 1 1 d D . . . .
O1A O 0.0655(2) 0.7543(2) -0.45432(11) 0.0248(5) Uani 1 1 d . . . . .
O2A O 0.2538(2) 0.8309(3) -0.46368(12) 0.0281(5) Uani 1 1 d . . . . .
F1A F 0.14215(17) 0.52400(16) -0.40221(9) 0.0189(3) Uani 1 1 d . . . . .
F2A F -0.04463(16) 0.58532(16) -0.37573(9) 0.0188(3) Uani 1 1 d . . . . .
F3A F 0.06373(17) 0.47579(15) -0.30791(9) 0.0183(3) Uani 1 1 d . . . . .
C8A C 0.4860(3) 0.9979(3) -0.03713(14) 0.0217(6) Uani 1 1 d . . . . .
H8A H 0.457072 0.911154 -0.031472 0.033 Uiso 1 1 calc R U . . .
H8B H 0.449157 1.050849 -0.002714 0.033 Uiso 1 1 calc R U . . .
H8C H 0.578171 1.000777 -0.033934 0.033 Uiso 1 1 calc R U . . .
S1A S 0.43834(5) 1.05350(5) -0.11477(3) 0.01029(11) Uani 1 1 d . . . . .
O3A O 0.47828(19) 1.18504(18) -0.11918(11) 0.0163(4) Uani 1 1 d . . . . .
O4A O 0.49597(19) 0.97245(19) -0.16381(10) 0.0161(4) Uani 1 1 d . . . . .
O5A O 0.29886(17) 1.04526(18) -0.11662(10) 0.0136(3) Uani 1 1 d . . . . .
C1B C 0.2206(2) 0.2418(3) -0.36019(13) 0.0136(5) Uani 1 1 d . . . . .
C2B C 0.1153(2) 0.1890(2) -0.32908(13) 0.0129(4) Uani 1 1 d . . . . .
C3B C 0.1053(2) 0.2006(2) -0.26120(13) 0.0126(5) Uani 1 1 d . . . . .
H3B H 0.033982 0.167370 -0.238956 0.015 Uiso 1 1 calc R U . . .
C4B C 0.2000(2) 0.2611(2) -0.22602(12) 0.0119(4) Uani 1 1 d . . . . .
C5B C 0.3042(2) 0.3131(3) -0.25681(14) 0.0152(5) Uani 1 1 d . . . . .
H5B H 0.368104 0.353927 -0.231948 0.018 Uiso 1 1 calc R U . . .
C6B C 0.3130(3) 0.3042(3) -0.32477(14) 0.0162(5) Uani 1 1 d . . . . .
H6B H 0.382595 0.341004 -0.346993 0.019 Uiso 1 1 calc R U . . .
C7B C 0.0069(3) 0.1296(3) -0.36553(14) 0.0152(5) Uani 1 1 d . . . . .
N1B N 0.2397(2) 0.2312(2) -0.43173(12) 0.0171(4) Uani 1 1 d . . . . .
N2B N 0.1876(2) 0.2699(2) -0.15468(11) 0.0125(4) Uani 1 1 d . . . . .
H2ND H 0.223(4) 0.343(4) -0.1420(19) 0.015(9) Uiso 1 1 d . . . . .
H2NE H 0.229(4) 0.204(4) -0.137(2) 0.025(11) Uiso 1 1 d . . . . .
H2NF H 0.113(4) 0.265(4) -0.1447(18) 0.012(8) Uiso 1 1 d . . . . .
O1B O 0.2156(2) 0.1299(2) -0.45745(11) 0.0263(5) Uani 1 1 d . . . . .
O2B O 0.2812(3) 0.3230(2) -0.46037(12) 0.0284(5) Uani 1 1 d . . . . .
F1B F -0.02955(17) 0.19925(18) -0.41688(9) 0.0224(4) Uani 1 1 d . . . . .
F2B F 0.03032(16) 0.01318(16) -0.38820(9) 0.0188(3) Uani 1 1 d . . . . .
F3B F -0.09411(16) 0.11720(18) -0.32603(9) 0.0206(4) Uani 1 1 d . . . . .
C8B C 0.4851(3) 0.4917(3) -0.04390(13) 0.0191(5) Uani 1 1 d . . . . .
H8D H 0.478995 0.400118 -0.040129 0.029 Uiso 1 1 calc R U . . .
H8E H 0.435530 0.531069 -0.008873 0.029 Uiso 1 1 calc R U . . .
H8F H 0.573543 0.517304 -0.039801 0.029 Uiso 1 1 calc R U . . .
O3B O 0.29352(18) 0.50113(19) -0.12393(10) 0.0162(4) Uani 1 1 d . . . . .
O4B O 0.50522(18) 0.48038(18) -0.17064(10) 0.0150(4) Uani 1 1 d . . . . .
O5B O 0.43626(19) 0.67812(16) -0.12306(10) 0.0130(3) Uani 1 1 d . . . . .
S1B S 0.42619(5) 0.53931(5) -0.12083(3) 0.01041(12) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 122.2(2) . . ?
C6A C1A N1A 116.0(2) . . ?
C2A C1A N1A 121.8(2) . . ?
C3A C2A C1A 118.1(2) . . ?
C3A C2A C7A 118.5(2) . . ?
C1A C2A C7A 123.2(2) . . ?
C2A C3A C4A 119.7(2) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C5A C4A C3A 121.9(2) . . ?
C5A C4A N2A 119.5(2) . . ?
C3A C4A N2A 118.6(2) . . ?
C4A C5A C6A 118.7(2) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
C1A C6A C5A 119.3(2) . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
F3A C7A F1A 107.0(2) . . ?
F3A C7A F2A 105.7(2) . . ?
F1A C7A F2A 106.8(2) . . ?
F3A C7A C2A 110.8(2) . . ?
F1A C7A C2A 111.9(2) . . ?
F2A C7A C2A 114.2(2) . . ?
O2A N1A O1A 124.9(3) . . ?
O2A N1A C1A 117.8(2) . . ?
O1A N1A C1A 117.2(2) . . ?
C4A N2A H2NA 107(3) . . ?
C4A N2A H2NB 112(3) . . ?
H2NA N2A H2NB 108(4) . . ?
C4A N2A H2NC 105(4) . . ?
H2NA N2A H2NC 110(5) . . ?
H2NB N2A H2NC 114(5) . . ?
S1A C8A H8A 109.5 . . ?
S1A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
S1A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
O4A S1A O3A 113.77(12) . . ?
O4A S1A O5A 111.60(12) . . ?
O3A S1A O5A 110.08(12) . . ?
O4A S1A C8A 107.19(14) . . ?
O3A S1A C8A 107.10(15) . . ?
O5A S1A C8A 106.71(13) . . ?
C6B C1B C2B 121.4(2) . . ?
C6B C1B N1B 116.8(2) . . ?
C2B C1B N1B 121.8(2) . . ?
C3B C2B C1B 118.4(2) . . ?
C3B C2B C7B 117.8(2) . . ?
C1B C2B C7B 123.7(2) . . ?
C4B C3B C2B 119.7(2) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C5B C4B C3B 121.9(2) . . ?
C5B C4B N2B 119.8(2) . . ?
C3B C4B N2B 118.3(2) . . ?
C4B C5B C6B 118.6(2) . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B H5B 120.7 . . ?
C1B C6B C5B 120.0(2) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
F1B C7B F2B 107.2(2) . . ?
F1B C7B F3B 107.0(2) . . ?
F2B C7B F3B 105.1(2) . . ?
F1B C7B C2B 111.8(2) . . ?
F2B C7B C2B 114.5(2) . . ?
F3B C7B C2B 110.8(2) . . ?
O2B N1B O1B 125.2(3) . . ?
O2B N1B C1B 117.4(2) . . ?
O1B N1B C1B 117.4(2) . . ?
C4B N2B H2ND 108(2) . . ?
C4B N2B H2NE 107(3) . . ?
H2ND N2B H2NE 111(4) . . ?
C4B N2B H2NF 109(3) . . ?
H2ND N2B H2NF 112(4) . . ?
H2NE N2B H2NF 109(4) . . ?
S1B C8B H8D 109.5 . . ?
S1B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
S1B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
O4B S1B O3B 113.82(12) . . ?
O4B S1B O5B 111.49(12) . . ?
O3B S1B O5B 110.15(12) . . ?
O4B S1B C8B 106.89(13) . . ?
O3B S1B C8B 107.29(14) . . ?
O5B S1B C8B 106.82(13) . . ?
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
C1A C6A 1.384(4) . ?
C1A C2A 1.403(4) . ?
C1A N1A 1.477(3) . ?
C2A C3A 1.390(4) . ?
C2A C7A 1.504(4) . ?
C3A C4A 1.393(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A N2A 1.458(3) . ?
C5A C6A 1.396(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A F3A 1.339(3) . ?
C7A F1A 1.340(3) . ?
C7A F2A 1.343(3) . ?
N1A O2A 1.218(3) . ?
N1A O1A 1.223(3) . ?
N2A H2NA 0.81(5) . ?
N2A H2NB 0.85(4) . ?
N2A H2NC 0.896(15) . ?
C8A S1A 1.759(3) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
S1A O4A 1.454(2) . ?
S1A O3A 1.466(2) . ?
S1A O5A 1.4815(19) . ?
C1B C6B 1.385(4) . ?
C1B C2B 1.401(4) . ?
C1B N1B 1.473(3) . ?
C2B C3B 1.390(4) . ?
C2B C7B 1.506(4) . ?
C3B C4B 1.390(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(3) . ?
C4B N2B 1.459(3) . ?
C5B C6B 1.388(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B F1B 1.337(3) . ?
C7B F2B 1.346(3) . ?
C7B F3B 1.346(3) . ?
N1B O2B 1.220(3) . ?
N1B O1B 1.225(3) . ?
N2B H2ND 0.90(4) . ?
N2B H2NE 0.90(5) . ?
N2B H2NF 0.82(4) . ?
C8B S1B 1.758(3) . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
O3B S1B 1.465(2) . ?
O4B S1B 1.458(2) . ?
O5B S1B 1.4824(18) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2B H2ND O3B 0.90(4) 1.88(4) 2.777(3) 175(4) . yes
N2A H2NB O5A 0.85(4) 2.10(4) 2.902(3) 157(4) . yes
N2A H2NC O5B 0.896(15) 1.885(18) 2.770(3) 169(6) . yes
N2A H2NC S1B 0.896(15) 2.77(2) 3.627(2) 160(5) . yes
N2A H2NA O3A 0.81(5) 2.02(5) 2.829(3) 172(5) 3_445 yes
N2B H2NF O4A 0.82(4) 2.56(4) 2.968(3) 112(3) 3_445 yes
N2B H2NF O5B 0.82(4) 2.14(4) 2.911(3) 158(4) 3_445 yes
C3A H3A S1A 0.95 3.02 3.853(3) 146.6 3_445 yes
C3A H3A O4A 0.95 2.40 3.337(3) 171.1 3_445 yes
C3B H3B O4B 0.95 2.45 3.166(3) 132.4 3_445 yes
C3B H3B O5B 0.95 2.58 3.343(3) 137.7 3_445 yes
C3B H3B S1B 0.95 2.99 3.837(3) 149.1 3_445 yes
N2B H2NE O5A 0.90(5) 1.89(5) 2.775(3) 167(4) 1_545 yes
N2B H2NE S1A 0.90(5) 2.77(5) 3.608(2) 155(4) 1_545 yes
C6A H6A F2A 0.95 2.38 3.232(3) 148.9 3 yes
C6B H6B F2B 0.95 2.55 3.454(3) 158.3 3 yes
C8A H8A O1A 0.98 2.62 3.279(4) 124.5 4_565 yes
C8A H8B O2A 0.98 2.55 3.409(4) 146.1 2_575 yes
C8B H8E O2B 0.98 2.46 3.385(4) 156.6 2_565 yes
C5A H5A O4A 0.95 2.59 3.342(3) 136.0 . yes
C5B H5B O4B 0.95 2.34 3.281(3) 171.4 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 2.4(4) . . . . ?
N1A C1A C2A C3A -176.3(2) . . . . ?
C6A C1A C2A C7A -172.1(2) . . . . ?
N1A C1A C2A C7A 9.3(4) . . . . ?
C1A C2A C3A C4A 1.0(4) . . . . ?
C7A C2A C3A C4A 175.7(2) . . . . ?
C2A C3A C4A C5A -3.5(4) . . . . ?
C2A C3A C4A N2A 177.6(2) . . . . ?
C3A C4A C5A C6A 2.7(4) . . . . ?
N2A C4A C5A C6A -178.4(2) . . . . ?
C2A C1A C6A C5A -3.2(4) . . . . ?
N1A C1A C6A C5A 175.5(2) . . . . ?
C4A C5A C6A C1A 0.7(4) . . . . ?
C3A C2A C7A F3A -12.0(3) . . . . ?
C1A C2A C7A F3A 162.4(2) . . . . ?
C3A C2A C7A F1A -131.3(2) . . . . ?
C1A C2A C7A F1A 43.1(3) . . . . ?
C3A C2A C7A F2A 107.2(3) . . . . ?
C1A C2A C7A F2A -78.4(3) . . . . ?
C6A C1A N1A O2A 35.7(4) . . . . ?
C2A C1A N1A O2A -145.5(3) . . . . ?
C6A C1A N1A O1A -141.1(3) . . . . ?
C2A C1A N1A O1A 37.7(4) . . . . ?
C6B C1B C2B C3B 0.0(4) . . . . ?
N1B C1B C2B C3B 178.6(2) . . . . ?
C6B C1B C2B C7B 174.7(3) . . . . ?
N1B C1B C2B C7B -6.7(4) . . . . ?
C1B C2B C3B C4B -1.4(4) . . . . ?
C7B C2B C3B C4B -176.4(2) . . . . ?
C2B C3B C4B C5B 1.3(4) . . . . ?
C2B C3B C4B N2B -179.0(2) . . . . ?
C3B C4B C5B C6B 0.2(4) . . . . ?
N2B C4B C5B C6B -179.5(2) . . . . ?
C2B C1B C6B C5B 1.5(4) . . . . ?
N1B C1B C6B C5B -177.2(2) . . . . ?
C4B C5B C6B C1B -1.6(4) . . . . ?
C3B C2B C7B F1B 130.2(3) . . . . ?
C1B C2B C7B F1B -44.5(3) . . . . ?
C3B C2B C7B F2B -107.6(3) . . . . ?
C1B C2B C7B F2B 77.6(3) . . . . ?
C3B C2B C7B F3B 11.1(3) . . . . ?
C1B C2B C7B F3B -163.7(2) . . . . ?
C6B C1B N1B O2B -40.8(4) . . . . ?
C2B C1B N1B O2B 140.5(3) . . . . ?
C6B C1B N1B O1B 137.5(3) . . . . ?
C2B C1B N1B O1B -41.2(4) . . . . ?
