#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:50:10 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249736.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_7249736
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+, C6 H5 O3 S 1-'
_chemical_formula_sum            'C13 H11 F3 N2 O5 S'
_chemical_formula_weight         364.30
_chemical_name_common            Flu.D-BSA(6:6)
_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-2019/3
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.444(5)
_cell_angle_beta                 93.278(6)
_cell_angle_gamma                94.635(6)
_cell_formula_units_Z            12
_cell_length_a                   7.4616(17)
_cell_length_b                   21.345(4)
_cell_length_c                   27.575(6)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.22
_cell_volume                     4355.4(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            162486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         1.164
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6788
_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    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         26455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+1.6849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16622
_reflns_number_total             26455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00979g2.cif
_cod_data_source_block           KB1378_0m_a
_cod_depositor_comments
'Adding full bibliography for 7249729--7249736.cif.'
_cod_original_cell_volume        4355.3(15)
_cod_database_code               7249736
_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   0.919
_shelx_estimated_absorpt_t_max   0.937
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
C1A C 0.6593(3) 1.06579(9) 0.87449(7) 0.0168(4) Uani 1 1 d . . . . .
C2A C 0.7256(3) 1.01195(9) 0.89257(7) 0.0165(4) Uani 1 1 d . . . . .
C3A C 0.7341(3) 0.95985(9) 0.85985(6) 0.0149(4) Uani 1 1 d . . . . .
H3A H 0.782146 0.923040 0.870551 0.018 Uiso 1 1 calc R U . . .
C4A C 0.6727(2) 0.96115(8) 0.81151(6) 0.0133(4) Uani 1 1 d . . . . .
C5A C 0.6102(3) 1.01453(9) 0.79380(7) 0.0158(4) Uani 1 1 d . . . . .
H5A H 0.571187 1.014870 0.760423 0.019 Uiso 1 1 calc R U . . .
C6A C 0.6056(3) 1.06788(9) 0.82588(7) 0.0172(4) Uani 1 1 d . . . . .
H6A H 0.565787 1.105573 0.814434 0.021 Uiso 1 1 calc R U . . .
C7A C 0.7920(3) 1.00676(10) 0.94488(7) 0.0222(4) Uani 1 1 d . . . . .
N1A N 0.6358(2) 1.12163(8) 0.90723(6) 0.0230(4) Uani 1 1 d . . . . .
N2A N 0.6733(2) 0.90338(8) 0.77947(6) 0.0141(3) Uani 1 1 d . . . . .
H2NA H 0.650(3) 0.9093(10) 0.7484(9) 0.027(6) Uiso 1 1 d . . . . .
H2NB H 0.584(3) 0.8743(11) 0.7873(8) 0.026(6) Uiso 1 1 d . . . . .
H2NC H 0.780(3) 0.8838(10) 0.7826(8) 0.021(6) Uiso 1 1 d . . . . .
O1A O 0.5854(2) 1.11332(7) 0.94799(5) 0.0282(4) Uani 1 1 d . . . . .
O2A O 0.6603(3) 1.17301(7) 0.89144(6) 0.0414(5) Uani 1 1 d . . . . .
F1A F 0.88799(16) 1.05908(5) 0.96429(4) 0.0250(3) Uani 1 1 d . . . . .
F2A F 0.65787(17) 0.99354(6) 0.97311(4) 0.0312(3) Uani 1 1 d . . . . .
F3A F 0.90093(17) 0.95985(6) 0.94798(4) 0.0271(3) Uani 1 1 d . . . . .
C8A C 0.1874(2) 0.96247(9) 0.82228(7) 0.0151(4) Uani 1 1 d . . . . .
C9A C 0.1196(3) 1.01255(9) 0.79963(7) 0.0183(4) Uani 1 1 d . . . . .
H9A H 0.081317 1.007713 0.765999 0.022 Uiso 1 1 calc R U . . .
C10A C 0.1087(3) 1.06979(10) 0.82681(8) 0.0247(5) Uani 1 1 d . . . . .
H10A H 0.063339 1.104297 0.811683 0.030 Uiso 1 1 calc R U . . .
C11A C 0.1640(3) 1.07633(10) 0.87599(8) 0.0266(5) Uani 1 1 d . . . . .
H11A H 0.156236 1.115384 0.894438 0.032 Uiso 1 1 calc R U . . .
C12A C 0.2303(3) 1.02631(10) 0.89834(8) 0.0249(5) Uani 1 1 d . . . . .
H12A H 0.267596 1.031113 0.932036 0.030 Uiso 1 1 calc R U . . .
C13A C 0.2424(3) 0.96900(10) 0.87148(7) 0.0193(4) Uani 1 1 d . . . . .
H13A H 0.287971 0.934616 0.886725 0.023 Uiso 1 1 calc R U . . .
O3A O 0.26656(18) 0.90852(6) 0.74044(4) 0.0184(3) Uani 1 1 d . . . . .
O4A O 0.02240(17) 0.85818(6) 0.78167(5) 0.0172(3) Uani 1 1 d . . . . .
O5A O 0.33227(18) 0.85579(6) 0.81335(5) 0.0182(3) Uani 1 1 d . . . . .
S1A S 0.20525(6) 0.89067(2) 0.78673(2) 0.01332(10) Uani 1 1 d . . . . .
C1B C 1.3465(2) 1.07570(8) 0.58714(7) 0.0138(4) Uani 1 1 d . . . . .
C2B C 1.3139(2) 1.07133(9) 0.63644(7) 0.0144(4) Uani 1 1 d . . . . .
C3B C 1.2843(2) 1.01140(9) 0.65189(7) 0.0139(4) Uani 1 1 d . . . . .
H3B H 1.260066 1.006351 0.684877 0.017 Uiso 1 1 calc R U . . .
C4B C 1.2900(2) 0.95854(8) 0.61938(6) 0.0119(4) Uani 1 1 d . . . . .
C5B C 1.3282(2) 0.96328(9) 0.57166(7) 0.0144(4) Uani 1 1 d . . . . .
H5B H 1.335149 0.926587 0.550273 0.017 Uiso 1 1 calc R U . . .
C6B C 1.3564(3) 1.02303(9) 0.55536(7) 0.0149(4) Uani 1 1 d . . . . .
H6B H 1.382344 1.027639 0.522434 0.018 Uiso 1 1 calc R U . . .
C7B C 1.3244(3) 1.12668(9) 0.67455(7) 0.0186(4) Uani 1 1 d . . . . .
N1B N 1.3666(2) 1.13675(7) 0.56563(6) 0.0173(3) Uani 1 1 d . . . . .
N2B N 1.2579(2) 0.89676(8) 0.63793(6) 0.0135(3) Uani 1 1 d . . . . .
H2ND H 1.266(3) 0.8648(11) 0.6148(9) 0.030(7) Uiso 1 1 d . . . . .
H2NE H 1.145(3) 0.8926(11) 0.6472(8) 0.028(6) Uiso 1 1 d . . . . .
H2NF H 1.336(3) 0.8925(11) 0.6617(9) 0.029(7) Uiso 1 1 d . . . . .
O1B O 1.2927(2) 1.18085(6) 0.58441(5) 0.0236(3) Uani 1 1 d . . . . .
O2B O 1.4527(2) 1.13918(6) 0.52896(5) 0.0245(3) Uani 1 1 d . . . . .
F1B F 1.34913(19) 1.10641(6) 0.71961(4) 0.0319(3) Uani 1 1 d . . . . .
F2B F 1.46525(16) 1.16805(5) 0.66998(4) 0.0251(3) Uani 1 1 d . . . . .
F3B F 1.17755(16) 1.15798(5) 0.67545(4) 0.0264(3) Uani 1 1 d . . . . .
C8B C 0.7903(2) 0.99260(8) 0.61912(6) 0.0127(4) Uani 1 1 d . . . . .
C9B C 0.8462(3) 0.98942(9) 0.57167(7) 0.0157(4) Uani 1 1 d . . . . .
H9B H 0.855684 0.949746 0.554292 0.019 Uiso 1 1 calc R U . . .
C10B C 0.8879(3) 1.04495(9) 0.55019(7) 0.0180(4) Uani 1 1 d . . . . .
H10B H 0.927614 1.043246 0.518031 0.022 Uiso 1 1 calc R U . . .
C11B C 0.8719(3) 1.10317(9) 0.57531(7) 0.0193(4) Uani 1 1 d . . . . .
H11B H 0.898573 1.140949 0.560068 0.023 Uiso 1 1 calc R U . . .
C12B C 0.8173(3) 1.10597(9) 0.62251(7) 0.0202(4) Uani 1 1 d . . . . .
H12B H 0.806999 1.145680 0.639741 0.024 Uiso 1 1 calc R U . . .
C13B C 0.7773(3) 1.05051(9) 0.64472(7) 0.0168(4) Uani 1 1 d . . . . .
H13B H 0.741317 1.052317 0.677256 0.020 Uiso 1 1 calc R U . . .
O3B O 0.90504(17) 0.89931(6) 0.66463(5) 0.0191(3) Uani 1 1 d . . . . .
O4B O 0.62197(17) 0.93828(6) 0.68605(4) 0.0154(3) Uani 1 1 d . . . . .
O5B O 0.63968(18) 0.87855(6) 0.60846(5) 0.0176(3) Uani 1 1 d . . . . .
S1B S 0.73583(6) 0.92118(2) 0.64624(2) 0.01242(9) Uani 1 1 d . . . . .
C1C C -0.1299(2) 0.59420(9) 0.74308(7) 0.0149(4) Uani 1 1 d . . . . .
C2C C -0.0860(2) 0.59944(9) 0.69471(7) 0.0145(4) Uani 1 1 d . . . . .
C3C C -0.0467(2) 0.65976(8) 0.68051(7) 0.0139(4) Uani 1 1 d . . . . .
H3C H -0.013291 0.665304 0.648294 0.017 Uiso 1 1 calc R U . . .
C4C C -0.0561(2) 0.71194(8) 0.71319(6) 0.0121(4) Uani 1 1 d . . . . .
C5C C -0.1017(2) 0.70645(9) 0.76040(6) 0.0141(4) Uani 1 1 d . . . . .
H5C H -0.109044 0.742803 0.782118 0.017 Uiso 1 1 calc R U . . .
C6C C -0.1365(3) 0.64639(9) 0.77544(7) 0.0153(4) Uani 1 1 d . . . . .
H6C H -0.165022 0.641223 0.808108 0.018 Uiso 1 1 calc R U . . .
C7C C -0.0784(3) 0.54472(9) 0.65675(7) 0.0197(4) Uani 1 1 d . . . . .
N1C N -0.1754(2) 0.53285(8) 0.76247(6) 0.0201(4) Uani 1 1 d . . . . .
N2C N -0.0179(2) 0.77414(8) 0.69573(6) 0.0125(3) Uani 1 1 d . . . . .
H2NG H 0.097(3) 0.7766(9) 0.6843(7) 0.017(5) Uiso 1 1 d . . . . .
H2NH H -0.022(3) 0.8040(10) 0.7196(8) 0.022(6) Uiso 1 1 d . . . . .
H2NI H -0.095(3) 0.7789(10) 0.6725(8) 0.021(6) Uiso 1 1 d . . . . .
O1C O -0.2488(2) 0.48967(7) 0.73510(6) 0.0279(3) Uani 1 1 d . . . . .
O2C O -0.1394(2) 0.52938(7) 0.80637(5) 0.0312(4) Uani 1 1 d . . . . .
F1C F 0.01154(19) 0.56352(6) 0.61867(4) 0.0333(3) Uani 1 1 d . . . . .
F2C F 0.00511(17) 0.49703(5) 0.67291(4) 0.0260(3) Uani 1 1 d . . . . .
F3C F -0.24317(17) 0.52218(6) 0.63825(4) 0.0297(3) Uani 1 1 d . . . . .
C8C C 0.4421(2) 0.67766(9) 0.71281(6) 0.0132(4) Uani 1 1 d . . . . .
C9C C 0.4432(3) 0.62045(9) 0.68519(7) 0.0165(4) Uani 1 1 d . . . . .
H9C H 0.474208 0.619584 0.652227 0.020 Uiso 1 1 calc R U . . .
C10C C 0.3986(3) 0.56435(9) 0.70606(7) 0.0195(4) Uani 1 1 d . . . . .
H10C H 0.399168 0.525072 0.687373 0.023 Uiso 1 1 calc R U . . .
C11C C 0.3532(3) 0.56601(9) 0.75428(7) 0.0202(4) Uani 1 1 d . . . . .
H11C H 0.324328 0.527771 0.768701 0.024 Uiso 1 1 calc R U . . .
C12C C 0.3500(3) 0.62331(9) 0.78139(7) 0.0193(4) Uani 1 1 d . . . . .
H12C H 0.317288 0.624133 0.814220 0.023 Uiso 1 1 calc R U . . .
C13C C 0.3943(3) 0.67975(9) 0.76087(7) 0.0160(4) Uani 1 1 d . . . . .
H13C H 0.391838 0.719038 0.779434 0.019 Uiso 1 1 calc R U . . .
O3C O 0.33227(18) 0.77166(6) 0.66764(5) 0.0189(3) Uani 1 1 d . . . . .
O4C O 0.61613(17) 0.73264(6) 0.64730(4) 0.0154(3) Uani 1 1 d . . . . .
O5C O 0.59513(18) 0.79154(6) 0.72501(5) 0.0177(3) Uani 1 1 d . . . . .
S1C S 0.50058(6) 0.74944(2) 0.68662(2) 0.01254(9) Uani 1 1 d . . . . .
C1D C 0.5943(3) 0.60552(9) 0.45814(7) 0.0151(4) Uani 1 1 d . . . . .
C2D C 0.5274(2) 0.65915(9) 0.44025(6) 0.0137(4) Uani 1 1 d . . . . .
C3D C 0.5154(2) 0.71078(8) 0.47314(6) 0.0129(4) Uani 1 1 d . . . . .
H3D H 0.464872 0.747232 0.462551 0.016 Uiso 1 1 calc R U . . .
C4D C 0.5765(2) 0.70960(8) 0.52131(6) 0.0122(4) Uani 1 1 d . . . . .
C5D C 0.6416(2) 0.65630(9) 0.53888(7) 0.0149(4) Uani 1 1 d . . . . .
H5D H 0.681455 0.656031 0.572206 0.018 Uiso 1 1 calc R U . . .
C6D C 0.6476(3) 0.60313(9) 0.50675(7) 0.0162(4) Uani 1 1 d . . . . .
H6D H 0.688014 0.565466 0.518098 0.019 Uiso 1 1 calc R U . . .
C7D C 0.4670(3) 0.66433(9) 0.38770(7) 0.0192(4) Uani 1 1 d . . . . .
N1D N 0.6162(2) 0.54897(8) 0.42565(6) 0.0199(4) Uani 1 1 d . . . . .
N2D N 0.5745(2) 0.76697(8) 0.55363(6) 0.0130(3) Uani 1 1 d . . . . .
H2NJ H 0.659(3) 0.7948(11) 0.5477(8) 0.029(6) Uiso 1 1 d . . . . .
H2NK H 0.596(3) 0.7591(10) 0.5860(8) 0.022(6) Uiso 1 1 d . . . . .
H2NL H 0.470(3) 0.7844(11) 0.5510(8) 0.028(6) Uiso 1 1 d . . . . .
O1D O 0.6824(2) 0.55611(7) 0.38676(5) 0.0276(3) Uani 1 1 d . . . . .
O2D O 0.5716(2) 0.49754(7) 0.44039(6) 0.0321(4) Uani 1 1 d . . . . .
F1D F 0.37492(16) 0.61130(5) 0.36742(4) 0.0238(3) Uani 1 1 d . . . . .
F2D F 0.60595(17) 0.67699(6) 0.36049(4) 0.0281(3) Uani 1 1 d . . . . .
F3D F 0.35914(16) 0.71104(5) 0.38345(4) 0.0234(3) Uani 1 1 d . . . . .
C8D C 0.0622(2) 0.70939(8) 0.51158(6) 0.0135(4) Uani 1 1 d . . . . .
C9D C 0.1329(3) 0.66000(9) 0.53463(7) 0.0180(4) Uani 1 1 d . . . . .
H9D H 0.170308 0.665276 0.568315 0.022 Uiso 1 1 calc R U . . .
C10D C 0.1478(3) 0.60314(10) 0.50781(8) 0.0239(5) Uani 1 1 d . . . . .
H10D H 0.195512 0.569222 0.523191 0.029 Uiso 1 1 calc R U . . .
C11D C 0.0935(3) 0.59569(10) 0.45876(8) 0.0264(5) Uani 1 1 d . . . . .
H11D H 0.103122 0.556551 0.440612 0.032 Uiso 1 1 calc R U . . .
C12D C 0.0250(3) 0.64526(10) 0.43593(8) 0.0241(5) Uani 1 1 d . . . . .
H12D H -0.010640 0.640024 0.402134 0.029 Uiso 1 1 calc R U . . .
C13D C 0.0083(3) 0.70236(9) 0.46225(7) 0.0171(4) Uani 1 1 d . . . . .
H13D H -0.039272 0.736202 0.446751 0.021 Uiso 1 1 calc R U . . .
O3D O 0.22711(17) 0.81316(6) 0.55206(5) 0.0164(3) Uani 1 1 d . . . . .
O4D O -0.08070(18) 0.81680(6) 0.51946(5) 0.0175(3) Uani 1 1 d . . . . .
O5D O -0.02084(18) 0.76430(6) 0.59289(5) 0.0183(3) Uani 1 1 d . . . . .
S1D S 0.04333(6) 0.78147(2) 0.54659(2) 0.01277(9) Uani 1 1 d . . . . .
C1E C 1.2984(3) 1.26302(9) 1.07870(7) 0.0152(4) Uani 1 1 d . . . . .
C2E C 1.2361(3) 1.26651(9) 1.03046(7) 0.0152(4) Uani 1 1 d . . . . .
C3E C 1.2404(3) 1.32593(9) 1.01278(7) 0.0151(4) Uani 1 1 d . . . . .
H3E H 1.197535 1.330249 0.980208 0.018 Uiso 1 1 calc R U . . .
C4E C 1.3073(2) 1.37868(8) 1.04264(7) 0.0132(4) Uani 1 1 d . . . . .
C5E C 1.3706(3) 1.37485(9) 1.09016(7) 0.0152(4) Uani 1 1 d . . . . .
H5E H 1.416971 1.411599 1.110008 0.018 Uiso 1 1 calc R U . . .
C6E C 1.3647(3) 1.31575(9) 1.10829(7) 0.0159(4) Uani 1 1 d . . . . .
H6E H 1.406262 1.311748 1.141025 0.019 Uiso 1 1 calc R U . . .
C7E C 1.1617(3) 1.21053(10) 0.99627(8) 0.0233(5) Uani 1 1 d . . . . .
N1E N 1.3058(2) 1.20246(8) 1.10073(6) 0.0191(4) Uani 1 1 d . . . . .
N2E N 1.2999(2) 1.44008(8) 1.02333(6) 0.0135(3) Uani 1 1 d . . . . .
H2NM H 1.326(3) 1.4380(11) 0.9923(10) 0.039(7) Uiso 1 1 d . . . . .
H2NN H 1.373(3) 1.4683(11) 1.0409(9) 0.032(7) Uiso 1 1 d . . . . .
H2NO H 1.186(3) 1.4522(10) 1.0262(8) 0.023(6) Uiso 1 1 d . . . . .
O1E O 1.3508(2) 1.15721(6) 1.07567(5) 0.0255(3) Uani 1 1 d . . . . .
O2E O 1.2711(2) 1.20165(7) 1.14374(5) 0.0284(4) Uani 1 1 d . . . . .
F1E F 1.05573(17) 1.16917(5) 1.01780(5) 0.0308(3) Uani 1 1 d . . . . .
F2E F 1.29177(17) 1.17945(6) 0.97659(4) 0.0309(3) Uani 1 1 d . . . . .
F3E F 1.06109(18) 1.22902(6) 0.95865(4) 0.0324(3) Uani 1 1 d . . . . .
S1E S 0.83286(6) 1.41389(2) 1.02056(2) 0.01314(10) Uani 1 1 d . . . . .
C8E C 0.8025(2) 1.34219(8) 1.04871(6) 0.0127(4) Uani 1 1 d . . . . .
C9E C 0.7253(3) 1.28857(9) 1.02102(7) 0.0169(4) Uani 1 1 d . . . . .
H9E H 0.687444 1.290844 0.987770 0.020 Uiso 1 1 calc R U . . .
C10E C 0.7038(3) 1.23168(9) 1.04211(7) 0.0200(4) Uani 1 1 d . . . . .
H10E H 0.651805 1.194870 1.023266 0.024 Uiso 1 1 calc R U . . .
C11E C 0.7586(3) 1.22870(9) 1.09086(7) 0.0211(4) Uani 1 1 d . . . . .
H11E H 0.743847 1.189816 1.105365 0.025 Uiso 1 1 calc R U . . .
C12E C 0.8349(3) 1.28244(10) 1.11835(7) 0.0205(4) Uani 1 1 d . . . . .
H12E H 0.871674 1.280208 1.151682 0.025 Uiso 1 1 calc R U . . .
C13E C 0.8580(3) 1.33959(9) 1.09745(7) 0.0169(4) Uani 1 1 d . . . . .
H13E H 0.910953 1.376320 1.116223 0.020 Uiso 1 1 calc R U . . .
O3E O 0.65871(18) 1.43817(6) 1.01420(5) 0.0186(3) Uani 1 1 d . . . . .
O4E O 0.91156(18) 1.39626(6) 0.97466(5) 0.0177(3) Uani 1 1 d . . . . .
O5E O 0.96016(17) 1.45560(6) 1.05300(5) 0.0162(3) Uani 1 1 d . . . . .
C1F C 0.9167(3) 1.27969(9) 0.78414(7) 0.0167(4) Uani 1 1 d . . . . .
C2F C 0.9848(2) 1.33769(9) 0.76942(6) 0.0138(4) Uani 1 1 d . . . . .
C3F C 0.9975(2) 1.38925(9) 0.80338(6) 0.0137(4) Uani 1 1 d . . . . .
H3F H 1.044712 1.429266 0.794753 0.016 Uiso 1 1 calc R U . . .
C4F C 0.9416(2) 1.38284(9) 0.85012(6) 0.0129(4) Uani 1 1 d . . . . .
C5F C 0.8814(3) 1.32503(9) 0.86472(7) 0.0175(4) Uani 1 1 d . . . . .
H5F H 0.847616 1.321076 0.897113 0.021 Uiso 1 1 calc R U . . .
C6F C 0.8708(3) 1.27269(9) 0.83131(7) 0.0191(4) Uani 1 1 d . . . . .
H6F H 0.832198 1.232206 0.840844 0.023 Uiso 1 1 calc R U . . .
C7F C 1.0468(3) 1.34735(9) 0.71923(7) 0.0178(4) Uani 1 1 d . . . . .
N1F N 0.8757(2) 1.22419(8) 0.74921(6) 0.0224(4) Uani 1 1 d . . . . .
N2F N 0.9466(2) 1.43925(8) 0.88382(6) 0.0136(3) Uani 1 1 d . . . . .
H2NP H 0.948(3) 1.4285(10) 0.9153(8) 0.025(6) Uiso 1 1 d . . . . .
H2NQ H 1.043(3) 1.4665(10) 0.8801(8) 0.024(6) Uiso 1 1 d . . . . .
H2NR H 0.844(4) 1.4600(12) 0.8799(9) 0.042(8) Uiso 1 1 d . . . . .
O1F O 0.8124(2) 1.23277(7) 0.70867(5) 0.0261(3) Uani 1 1 d . . . . .
O2F O 0.8974(3) 1.17229(7) 0.76334(6) 0.0427(5) Uani 1 1 d . . . . .
F1F F 1.12707(16) 1.29842(6) 0.70013(4) 0.0241(3) Uani 1 1 d . . . . .
F2F F 0.91106(16) 1.35811(6) 0.68803(4) 0.0245(3) Uani 1 1 d . . . . .
F3F F 1.16696(15) 1.39809(5) 0.72061(4) 0.0220(3) Uani 1 1 d . . . . .
C8F C 1.4299(2) 1.37379(9) 0.84260(7) 0.0151(4) Uani 1 1 d . . . . .
C9F C 1.3731(3) 1.31415(9) 0.85518(8) 0.0226(4) Uani 1 1 d . . . . .
H9F H 1.327293 1.308811 0.886173 0.027 Uiso 1 1 calc R U . . .
C10F C 1.3837(3) 1.26227(11) 0.82223(9) 0.0330(6) Uani 1 1 d . . . . .
H10F H 1.344922 1.221236 0.830619 0.040 Uiso 1 1 calc R U . . .
C11F C 1.4505(3) 1.27026(12) 0.77732(9) 0.0363(6) Uani 1 1 d . . . . .
H11F H 1.455736 1.234695 0.754652 0.044 Uiso 1 1 calc R U . . .
C12F C 1.5100(3) 1.32975(12) 0.76501(8) 0.0311(5) Uani 1 1 d . . . . .
H12F H 1.557869 1.334713 0.734216 0.037 Uiso 1 1 calc R U . . .
C13F C 1.4998(3) 1.38227(10) 0.79760(7) 0.0207(4) Uani 1 1 d . . . . .
H13F H 1.539833 1.423218 0.789288 0.025 Uiso 1 1 calc R U . . .
O3F O 1.31926(18) 1.41702(6) 0.92419(4) 0.0175(3) Uani 1 1 d . . . . .
O4F O 1.59060(17) 1.47029(6) 0.89590(5) 0.0170(3) Uani 1 1 d . . . . .
O5F O 1.29869(17) 1.48249(6) 0.85653(5) 0.0164(3) Uani 1 1 d . . . . .
S1F S 1.40815(6) 1.44123(2) 0.88297(2) 0.01269(9) 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 122.04(18) . . ?
C6A C1A N1A 116.98(18) . . ?
C2A C1A N1A 120.91(17) . . ?
C3A C2A C1A 117.49(17) . . ?
C3A C2A C7A 117.41(18) . . ?
C1A C2A C7A 125.09(18) . . ?
C2A C3A C4A 120.32(18) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C5A C4A C3A 121.87(17) . . ?
C5A C4A N2A 120.26(16) . . ?
C3A C4A N2A 117.87(17) . . ?
C4A C5A C6A 118.51(17) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A H5A 120.7 . . ?
C1A C6A C5A 119.68(18) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
F2A C7A F1A 108.59(16) . . ?
F2A C7A F3A 106.13(16) . . ?
F1A C7A F3A 106.20(17) . . ?
F2A C7A C2A 112.17(17) . . ?
F1A C7A C2A 112.42(16) . . ?
F3A C7A C2A 110.96(17) . . ?
O2A N1A O1A 124.26(18) . . ?
O2A N1A C1A 117.75(17) . . ?
O1A N1A C1A 117.91(17) . . ?
C4A N2A H2NA 112.7(14) . . ?
C4A N2A H2NB 109.6(14) . . ?
H2NA N2A H2NB 106(2) . . ?
C4A N2A H2NC 113.5(13) . . ?
H2NA N2A H2NC 109(2) . . ?
H2NB N2A H2NC 105.5(19) . . ?
C13A C8A C9A 120.68(18) . . ?
C13A C8A S1A 120.68(15) . . ?
C9A C8A S1A 118.63(14) . . ?
C10A C9A C8A 119.35(19) . . ?
C10A C9A H9A 120.3 . . ?
C8A C9A H9A 120.3 . . ?
C11A C10A C9A 119.9(2) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 120.4(2) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C13A 120.1(2) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A C12A 119.5(2) . . ?
C8A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
O3A S1A O5A 113.35(8) . . ?
O3A S1A O4A 112.11(8) . . ?
O5A S1A O4A 112.28(8) . . ?
O3A S1A C8A 105.66(8) . . ?
O5A S1A C8A 106.95(9) . . ?
O4A S1A C8A 105.82(8) . . ?
C6B C1B C2B 122.19(16) . . ?
C6B C1B N1B 115.68(16) . . ?
C2B C1B N1B 122.11(16) . . ?
C3B C2B C1B 117.14(17) . . ?
C3B C2B C7B 117.75(16) . . ?
C1B C2B C7B 124.90(16) . . ?
C2B C3B C4B 120.34(17) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 122.07(17) . . ?
C5B C4B N2B 120.25(16) . . ?
C3B C4B N2B 117.66(16) . . ?
C4B C5B C6B 118.40(17) . . ?
C4B C5B H5B 120.8 . . ?
C6B C5B H5B 120.8 . . ?
C1B C6B C5B 119.80(17) . . ?
C1B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
F3B C7B F2B 107.99(15) . . ?
F3B C7B F1B 105.95(16) . . ?
F2B C7B F1B 105.50(16) . . ?
F3B C7B C2B 114.66(16) . . ?
F2B C7B C2B 112.22(16) . . ?
F1B C7B C2B 109.94(15) . . ?
O1B N1B O2B 124.56(16) . . ?
O1B N1B C1B 118.16(16) . . ?
O2B N1B C1B 117.25(16) . . ?
C4B N2B H2ND 112.4(14) . . ?
C4B N2B H2NE 108.6(14) . . ?
H2ND N2B H2NE 106(2) . . ?
C4B N2B H2NF 110.2(15) . . ?
H2ND N2B H2NF 108(2) . . ?
H2NE N2B H2NF 112(2) . . ?
C13B C8B C9B 120.59(17) . . ?
C13B C8B S1B 120.59(14) . . ?
C9B C8B S1B 118.82(14) . . ?
C10B C9B C8B 119.11(18) . . ?
C10B C9B H9B 120.4 . . ?
C8B C9B H9B 120.4 . . ?
C9B C10B C11B 120.61(18) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C12B C11B C10B 119.95(18) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 119.97(19) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B C12B 119.75(18) . . ?
C8B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
O5B S1B O3B 113.75(8) . . ?
O5B S1B O4B 112.33(8) . . ?
O3B S1B O4B 111.51(8) . . ?
O5B S1B C8B 106.21(8) . . ?
O3B S1B C8B 107.10(8) . . ?
O4B S1B C8B 105.28(8) . . ?
C6C C1C C2C 121.99(17) . . ?
C6C C1C N1C 115.55(16) . . ?
C2C C1C N1C 122.45(17) . . ?
C3C C2C C1C 117.26(17) . . ?
C3C C2C C7C 117.42(16) . . ?
C1C C2C C7C 125.31(16) . . ?
C4C C3C C2C 120.23(17) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C5C C4C C3C 122.16(17) . . ?
C5C C4C N2C 120.18(16) . . ?
C3C C4C N2C 117.66(16) . . ?
C4C C5C C6C 118.20(17) . . ?
C4C C5C H5C 120.9 . . ?
C6C C5C H5C 120.9 . . ?
C1C C6C C5C 120.13(17) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
F2C C7C F3C 108.14(15) . . ?
F2C C7C F1C 106.22(16) . . ?
F3C C7C F1C 105.85(16) . . ?
F2C C7C C2C 113.94(16) . . ?
F3C C7C C2C 111.82(17) . . ?
F1C C7C C2C 110.41(15) . . ?
O1C N1C O2C 124.19(16) . . ?
O1C N1C C1C 118.98(16) . . ?
O2C N1C C1C 116.81(16) . . ?
C4C N2C H2NG 108.8(13) . . ?
C4C N2C H2NH 110.6(14) . . ?
H2NG N2C H2NH 108.6(19) . . ?
C4C N2C H2NI 108.7(15) . . ?
H2NG N2C H2NI 109.6(19) . . ?
H2NH N2C H2NI 110(2) . . ?
C9C C8C C13C 120.84(17) . . ?
C9C C8C S1C 119.99(14) . . ?
C13C C8C S1C 119.16(14) . . ?
C8C C9C C10C 119.69(18) . . ?
C8C C9C H9C 120.2 . . ?
C10C C9C H9C 120.2 . . ?
C11C C10C C9C 119.81(18) . . ?
C11C C10C H10C 120.1 . . ?
C9C C10C H10C 120.1 . . ?
C12C C11C C10C 120.17(18) . . ?
C12C C11C H11C 119.9 . . ?
C10C C11C H11C 119.9 . . ?
C11C C12C C13C 120.51(18) . . ?
C11C C12C H12C 119.7 . . ?
C13C C12C H12C 119.7 . . ?
C8C C13C C12C 118.97(18) . . ?
C8C C13C H13C 120.5 . . ?
C12C C13C H13C 120.5 . . ?
O5C S1C O3C 113.88(8) . . ?
O5C S1C O4C 112.42(8) . . ?
O3C S1C O4C 111.41(8) . . ?
O5C S1C C8C 106.47(8) . . ?
O3C S1C C8C 106.67(8) . . ?
O4C S1C C8C 105.31(8) . . ?
C6D C1D C2D 122.15(17) . . ?
C6D C1D N1D 116.42(17) . . ?
C2D C1D N1D 121.40(16) . . ?
C3D C2D C1D 117.61(16) . . ?
C3D C2D C7D 117.98(17) . . ?
C1D C2D C7D 124.41(17) . . ?
C4D C3D C2D 120.35(17) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C3D C4D C5D 121.72(17) . . ?
C3D C4D N2D 118.25(16) . . ?
C5D C4D N2D 120.01(16) . . ?
C4D C5D C6D 118.59(17) . . ?
C4D C5D H5D 120.7 . . ?
C6D C5D H5D 120.7 . . ?
C1D C6D C5D 119.45(18) . . ?
C1D C6D H6D 120.3 . . ?
C5D C6D H6D 120.3 . . ?
F2D C7D F3D 106.55(15) . . ?
F2D C7D F1D 107.50(16) . . ?
F3D C7D F1D 107.05(16) . . ?
F2D C7D C2D 111.95(16) . . ?
F3D C7D C2D 111.20(16) . . ?
F1D C7D C2D 112.28(15) . . ?
O1D N1D O2D 124.44(17) . . ?
O1D N1D C1D 118.20(16) . . ?
O2D N1D C1D 117.31(16) . . ?
C4D N2D H2NJ 111.1(16) . . ?
C4D N2D H2NK 111.3(13) . . ?
H2NJ N2D H2NK 106(2) . . ?
C4D N2D H2NL 112.6(15) . . ?
H2NJ N2D H2NL 108(2) . . ?
H2NK N2D H2NL 108(2) . . ?
C13D C8D C9D 120.85(18) . . ?
C13D C8D S1D 120.64(15) . . ?
C9D C8D S1D 118.51(14) . . ?
C10D C9D C8D 119.27(19) . . ?
C10D C9D H9D 120.4 . . ?
C8D C9D H9D 120.4 . . ?
C11D C10D C9D 120.2(2) . . ?
C11D C10D H10D 119.9 . . ?
C9D C10D H10D 119.9 . . ?
C10D C11D C12D 120.23(19) . . ?
C10D C11D H11D 119.9 . . ?
C12D C11D H11D 119.9 . . ?
C13D C12D C11D 120.34(19) . . ?
C13D C12D H12D 119.8 . . ?
C11D C12D H12D 119.8 . . ?
C12D C13D C8D 119.12(19) . . ?
C12D C13D H13D 120.4 . . ?
C8D C13D H13D 120.4 . . ?
O4D S1D O5D 113.37(8) . . ?
O4D S1D O3D 112.19(8) . . ?
O5D S1D O3D 112.07(8) . . ?
O4D S1D C8D 107.41(9) . . ?
O5D S1D C8D 105.87(8) . . ?
O3D S1D C8D 105.27(8) . . ?
C6E C1E C2E 122.15(17) . . ?
C6E C1E N1E 115.57(16) . . ?
C2E C1E N1E 122.22(17) . . ?
C3E C2E C1E 117.58(17) . . ?
C3E C2E C7E 117.78(17) . . ?
C1E C2E C7E 124.63(17) . . ?
C4E C3E C2E 120.00(17) . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C5E C4E C3E 122.15(17) . . ?
C5E C4E N2E 119.86(17) . . ?
C3E C4E N2E 117.90(16) . . ?
C4E C5E C6E 118.22(17) . . ?
C4E C5E H5E 120.9 . . ?
C6E C5E H5E 120.9 . . ?
C1E C6E C5E 119.89(17) . . ?
C1E C6E H6E 120.1 . . ?
C5E C6E H6E 120.1 . . ?
F1E C7E F2E 107.68(17) . . ?
F1E C7E F3E 106.45(17) . . ?
F2E C7E F3E 106.15(17) . . ?
F1E C7E C2E 112.91(17) . . ?
F2E C7E C2E 112.32(17) . . ?
F3E C7E C2E 110.92(17) . . ?
O1E N1E O2E 124.60(16) . . ?
O1E N1E C1E 118.23(16) . . ?
O2E N1E C1E 117.13(16) . . ?
C4E N2E H2NM 110.6(16) . . ?
C4E N2E H2NN 110.3(15) . . ?
H2NM N2E H2NN 111(2) . . ?
C4E N2E H2NO 108.0(14) . . ?
H2NM N2E H2NO 110(2) . . ?
H2NN N2E H2NO 107(2) . . ?
O3E S1E O4E 113.54(8) . . ?
O3E S1E O5E 112.98(8) . . ?
O4E S1E O5E 111.14(8) . . ?
O3E S1E C8E 107.79(8) . . ?
O4E S1E C8E 104.39(8) . . ?
O5E S1E C8E 106.31(8) . . ?
C9E C8E C13E 120.71(17) . . ?
C9E C8E S1E 118.91(14) . . ?
C13E C8E S1E 120.37(14) . . ?
C10E C9E C8E 119.80(18) . . ?
C10E C9E H9E 120.1 . . ?
C8E C9E H9E 120.1 . . ?
C9E C10E C11E 119.86(19) . . ?
C9E C10E H10E 120.1 . . ?
C11E C10E H10E 120.1 . . ?
C12E C11E C10E 120.06(18) . . ?
C12E C11E H11E 120.0 . . ?
C10E C11E H11E 120.0 . . ?
C11E C12E C13E 120.49(18) . . ?
C11E C12E H12E 119.8 . . ?
C13E C12E H12E 119.8 . . ?
C8E C13E C12E 119.08(18) . . ?
C8E C13E H13E 120.5 . . ?
C12E C13E H13E 120.5 . . ?
C6F C1F C2F 121.96(17) . . ?
C6F C1F N1F 116.24(17) . . ?
C2F C1F N1F 121.60(17) . . ?
C3F C2F C1F 117.61(17) . . ?
C3F C2F C7F 118.11(17) . . ?
C1F C2F C7F 124.27(17) . . ?
C2F C3F C4F 120.32(17) . . ?
C2F C3F H3F 119.8 . . ?
C4F C3F H3F 119.8 . . ?
C5F C4F C3F 121.46(17) . . ?
C5F C4F N2F 120.08(16) . . ?
C3F C4F N2F 118.46(16) . . ?
C4F C5F C6F 118.82(17) . . ?
C4F C5F H5F 120.6 . . ?
C6F C5F H5F 120.6 . . ?
C1F C6F C5F 119.67(18) . . ?
C1F C6F H6F 120.2 . . ?
C5F C6F H6F 120.2 . . ?
F1F C7F F2F 108.02(15) . . ?
F1F C7F F3F 106.77(15) . . ?
F2F C7F F3F 106.22(15) . . ?
F1F C7F C2F 112.73(16) . . ?
F2F C7F C2F 112.11(16) . . ?
F3F C7F C2F 110.64(15) . . ?
O1F N1F O2F 124.26(17) . . ?
O1F N1F C1F 117.55(17) . . ?
O2F N1F C1F 118.06(17) . . ?
C4F N2F H2NP 110.3(14) . . ?
C4F N2F H2NQ 111.9(14) . . ?
H2NP N2F H2NQ 109.7(19) . . ?
C4F N2F H2NR 111.7(16) . . ?
H2NP N2F H2NR 105(2) . . ?
H2NQ N2F H2NR 108(2) . . ?
C9F C8F C13F 120.88(19) . . ?
C9F C8F S1F 120.40(15) . . ?
C13F C8F S1F 118.69(15) . . ?
C8F C9F C10F 119.6(2) . . ?
C8F C9F H9F 120.2 . . ?
C10F C9F H9F 120.2 . . ?
C11F C10F C9F 120.0(2) . . ?
C11F C10F H10F 120.0 . . ?
C9F C10F H10F 120.0 . . ?
C10F C11F C12F 120.5(2) . . ?
C10F C11F H11F 119.8 . . ?
C12F C11F H11F 119.8 . . ?
C11F C12F C13F 120.2(2) . . ?
C11F C12F H12F 119.9 . . ?
C13F C12F H12F 119.9 . . ?
C12F C13F C8F 118.9(2) . . ?
C12F C13F H13F 120.6 . . ?
C8F C13F H13F 120.6 . . ?
O3F S1F O5F 112.45(8) . . ?
O3F S1F O4F 113.33(8) . . ?
O5F S1F O4F 111.98(8) . . ?
O3F S1F C8F 105.03(9) . . ?
O5F S1F C8F 106.77(8) . . ?
O4F S1F C8F 106.63(8) . . ?
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 1.382(3) . ?
C1A C2A 1.402(3) . ?
C1A N1A 1.467(2) . ?
C2A C3A 1.385(3) . ?
C2A C7A 1.513(3) . ?
C3A C4A 1.388(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(3) . ?
C4A N2A 1.461(2) . ?
C5A C6A 1.391(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A F2A 1.329(2) . ?
C7A F1A 1.334(2) . ?
C7A F3A 1.344(2) . ?
N1A O2A 1.215(2) . ?
N1A O1A 1.227(2) . ?
N2A H2NA 0.89(2) . ?
N2A H2NB 0.92(2) . ?
N2A H2NC 0.93(2) . ?
C8A C13A 1.388(3) . ?
C8A C9A 1.394(3) . ?
C8A S1A 1.773(2) . ?
C9A C10A 1.394(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.388(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.385(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
O3A S1A 1.4482(13) . ?
O4A S1A 1.4739(14) . ?
O5A S1A 1.4527(14) . ?
C1B C6B 1.380(3) . ?
C1B C2B 1.403(3) . ?
C1B N1B 1.474(2) . ?
C2B C3B 1.384(3) . ?
C2B C7B 1.513(3) . ?
C3B C4B 1.391(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.372(2) . ?
C4B N2B 1.458(2) . ?
C5B C6B 1.389(2) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B F3B 1.329(2) . ?
C7B F2B 1.335(2) . ?
C7B F1B 1.355(2) . ?
N1B O1B 1.224(2) . ?
N1B O2B 1.231(2) . ?
N2B H2ND 0.91(2) . ?
N2B H2NE 0.90(3) . ?
N2B H2NF 0.87(2) . ?
C8B C13B 1.388(3) . ?
C8B C9B 1.394(2) . ?
C8B S1B 1.7776(18) . ?
C9B C10B 1.386(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.393(3) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
O3B S1B 1.4587(14) . ?
O4B S1B 1.4679(13) . ?
O5B S1B 1.4458(13) . ?
C1C C6C 1.378(3) . ?
C1C C2C 1.402(3) . ?
C1C N1C 1.474(2) . ?
C2C C3C 1.388(2) . ?
C2C C7C 1.514(3) . ?
C3C C4C 1.386(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.375(2) . ?
C4C N2C 1.459(2) . ?
C5C C6C 1.387(2) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C F2C 1.328(2) . ?
C7C F3C 1.341(2) . ?
C7C F1C 1.348(2) . ?
N1C O1C 1.218(2) . ?
N1C O2C 1.234(2) . ?
N2C H2NG 0.93(2) . ?
N2C H2NH 0.88(2) . ?
N2C H2NI 0.86(2) . ?
C8C C9C 1.389(3) . ?
C8C C13C 1.390(2) . ?
C8C S1C 1.7775(18) . ?
C9C C10C 1.393(3) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.389(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.386(3) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.394(3) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
O3C S1C 1.4614(14) . ?
O4C S1C 1.4644(13) . ?
O5C S1C 1.4457(14) . ?
C1D C6D 1.382(3) . ?
C1D C2D 1.398(3) . ?
C1D N1D 1.472(2) . ?
C2D C3D 1.384(3) . ?
C2D C7D 1.508(3) . ?
C3D C4D 1.382(2) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.383(3) . ?
C4D N2D 1.459(2) . ?
C5D C6D 1.390(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D F2D 1.337(2) . ?
C7D F3D 1.339(2) . ?
C7D F1D 1.341(2) . ?
N1D O1D 1.221(2) . ?
N1D O2D 1.228(2) . ?
N2D H2NJ 0.86(3) . ?
N2D H2NK 0.93(2) . ?
N2D H2NL 0.89(3) . ?
C8D C13D 1.389(3) . ?
C8D C9D 1.396(3) . ?
C8D S1D 1.7720(19) . ?
C9D C10D 1.387(3) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.383(3) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.390(3) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.388(3) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
O3D S1D 1.4736(14) . ?
O4D S1D 1.4512(14) . ?
O5D S1D 1.4517(13) . ?
C1E C6E 1.378(3) . ?
C1E C2E 1.393(3) . ?
C1E N1E 1.474(2) . ?
C2E C3E 1.392(3) . ?
C2E C7E 1.511(3) . ?
C3E C4E 1.383(3) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.378(3) . ?
C4E N2E 1.456(2) . ?
C5E C6E 1.391(3) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E F1E 1.334(2) . ?
C7E F2E 1.336(2) . ?
C7E F3E 1.348(2) . ?
N1E O1E 1.224(2) . ?
N1E O2E 1.229(2) . ?
N2E H2NM 0.89(3) . ?
N2E H2NN 0.88(3) . ?
N2E H2NO 0.92(2) . ?
S1E O3E 1.4438(14) . ?
S1E O4E 1.4613(14) . ?
S1E O5E 1.4620(14) . ?
S1E C8E 1.7731(18) . ?
C8E C9E 1.390(3) . ?
C8E C13E 1.390(3) . ?
C9E C10E 1.388(3) . ?
C9E H9E 0.9500 . ?
C10E C11E 1.390(3) . ?
C10E H10E 0.9500 . ?
C11E C12E 1.387(3) . ?
C11E H11E 0.9500 . ?
C12E C13E 1.391(3) . ?
C12E H12E 0.9500 . ?
C13E H13E 0.9500 . ?
C1F C6F 1.380(3) . ?
C1F C2F 1.398(3) . ?
C1F N1F 1.468(2) . ?
C2F C3F 1.382(3) . ?
C2F C7F 1.508(3) . ?
C3F C4F 1.390(2) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.377(3) . ?
C4F N2F 1.459(2) . ?
C5F C6F 1.386(3) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F F1F 1.334(2) . ?
C7F F2F 1.337(2) . ?
C7F F3F 1.346(2) . ?
N1F O1F 1.221(2) . ?
N1F O2F 1.222(2) . ?
N2F H2NP 0.92(2) . ?
N2F H2NQ 0.90(2) . ?
N2F H2NR 0.92(3) . ?
C8F C9F 1.385(3) . ?
C8F C13F 1.392(3) . ?
C8F S1F 1.7742(19) . ?
C9F C10F 1.387(3) . ?
C9F H9F 0.9500 . ?
C10F C11F 1.379(4) . ?
C10F H10F 0.9500 . ?
C11F C12F 1.385(4) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.391(3) . ?
C12F H12F 0.9500 . ?
C13F H13F 0.9500 . ?
O3F S1F 1.4562(13) . ?
O4F S1F 1.4625(14) . ?
O5F S1F 1.4567(14) . ?
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
N2A H2NA O4B 0.89(2) 1.88(2) 2.751(2) 168(2) . yes
N2A H2NA S1B 0.89(2) 2.95(2) 3.7739(19) 155.5(19) . yes
N2A H2NB O5A 0.92(2) 2.07(2) 2.895(2) 148.7(19) . yes
N2A H2NB S1A 0.92(2) 2.88(2) 3.499(2) 126.2(17) . yes
N2B H2NE O3B 0.90(3) 1.89(3) 2.778(2) 170(2) . yes
N2C H2NG O3C 0.93(2) 1.85(2) 2.770(2) 171.2(19) . yes
N2C H2NH O4A 0.88(2) 1.99(2) 2.845(2) 164(2) . yes
N2C H2NH S1A 0.88(2) 2.88(2) 3.6249(18) 142.5(18) . yes
N2C H2NI O5D 0.86(2) 2.30(2) 2.826(2) 120.0(18) . yes
N2D H2NK O4C 0.93(2) 1.82(2) 2.746(2) 171.4(19) . yes
N2D H2NK S1C 0.93(2) 2.92(2) 3.7819(19) 154.8(17) . yes
N2D H2NL O3D 0.89(3) 1.96(3) 2.846(2) 171(2) . yes
N2E H2NM O3F 0.89(3) 1.89(3) 2.754(2) 163(2) . yes
N2E H2NO S1E 0.92(2) 2.68(2) 3.480(2) 145.6(17) . yes
N2E H2NO O4E 0.92(2) 2.58(2) 3.161(2) 122.1(17) . yes
N2E H2NO O5E 0.92(2) 1.88(2) 2.745(2) 156.5(19) . yes
N2F H2NP O4E 0.92(2) 1.85(2) 2.753(2) 169(2) . yes
N2F H2NQ O5F 0.90(2) 2.06(2) 2.874(2) 149.0(19) . yes
N2F H2NQ S1F 0.90(2) 2.82(2) 3.442(2) 127.3(17) . yes
N2A H2NC O4A 0.93(2) 1.93(2) 2.849(2) 167.6(19) 1_655 yes
N2B H2ND O3D 0.91(2) 1.97(3) 2.839(2) 160(2) 1_655 yes
N2B H2NF O3A 0.87(2) 2.27(2) 2.815(2) 121.0(19) 1_655 yes
N2B H2NF O4B 0.87(2) 2.31(2) 2.990(2) 135(2) 1_655 yes
N2D H2NJ O4D 0.86(3) 2.16(3) 2.937(2) 149(2) 1_655 yes
N2B H2ND S1D 0.91(2) 2.85(2) 3.5923(19) 140.2(19) 1_655 yes
N2D H2NJ S1D 0.86(3) 2.91(2) 3.504(2) 128.0(19) 1_655 yes
C5B H5B O3D 0.95 2.49 3.228(2) 134.1 1_655 yes
N2C H2NI O4C 0.86(2) 2.34(2) 3.006(2) 135.1(18) 1_455 yes
N2F H2NR O4F 0.92(3) 1.99(3) 2.821(2) 149(2) 1_455 yes
N2E H2NN O4F 0.88(3) 2.09(2) 2.858(2) 146(2) 2_887 yes
C5E H5E O4F 0.95 2.54 3.285(2) 135.0 2_887 yes
N2F H2NR O2C 0.92(3) 2.61(2) 3.058(2) 111.0(19) 1_665 yes
C3F H3F O2C 0.95 2.64 3.235(2) 121.0 1_665 yes
C3A H3A O1E 0.95 2.53 3.220(2) 129.5 2_777 yes
C3A H3A O2E 0.95 2.65 3.438(2) 140.2 2_777 yes
C3D H3D O2B 0.95 2.44 3.197(2) 136.3 2_776 yes
C6D H6D O2D 0.95 2.63 3.100(2) 110.6 2_666 yes
C13F H13F O1C 0.95 2.64 3.469(3) 146.1 1_765 yes
C5A H5A O4B 0.95 2.59 3.284(2) 130.5 . yes
C5C H5C O4A 0.95 2.58 3.294(2) 132.4 . yes
C5D H5D O4C 0.95 2.63 3.315(2) 129.3 . yes
C3E H3E O4E 0.95 2.65 3.151(2) 113.1 . yes
C3E H3E O3F 0.95 2.64 3.288(2) 125.8 . yes
C3F H3F O5F 0.95 2.60 3.100(2) 113.1 . yes
C5F H5F O4E 0.95 2.57 3.272(2) 130.9 . yes
C6F H6F O2A 0.95 2.32 3.170(3) 147.9 . 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 -0.7(3) . . . . ?
N1A C1A C2A C3A 176.32(17) . . . . ?
C6A C1A C2A C7A 178.07(18) . . . . ?
N1A C1A C2A C7A -4.9(3) . . . . ?
C1A C2A C3A C4A -2.2(3) . . . . ?
C7A C2A C3A C4A 178.97(17) . . . . ?
C2A C3A C4A C5A 3.3(3) . . . . ?
C2A C3A C4A N2A -175.81(17) . . . . ?
C3A C4A C5A C6A -1.4(3) . . . . ?
N2A C4A C5A C6A 177.66(17) . . . . ?
C2A C1A C6A C5A 2.5(3) . . . . ?
N1A C1A C6A C5A -174.59(17) . . . . ?
C4A C5A C6A C1A -1.5(3) . . . . ?
C3A C2A C7A F2A -98.7(2) . . . . ?
C1A C2A C7A F2A 82.6(2) . . . . ?
C3A C2A C7A F1A 138.61(18) . . . . ?
C1A C2A C7A F1A -40.2(3) . . . . ?
C3A C2A C7A F3A 19.8(2) . . . . ?
C1A C2A C7A F3A -158.92(18) . . . . ?
C6A C1A N1A O2A -36.2(3) . . . . ?
C2A C1A N1A O2A 146.6(2) . . . . ?
C6A C1A N1A O1A 140.73(19) . . . . ?
C2A C1A N1A O1A -36.4(3) . . . . ?
C13A C8A C9A C10A 0.5(3) . . . . ?
S1A C8A C9A C10A -178.53(15) . . . . ?
C8A C9A C10A C11A -0.4(3) . . . . ?
C9A C10A C11A C12A 0.0(3) . . . . ?
C10A C11A C12A C13A 0.2(3) . . . . ?
C9A C8A C13A C12A -0.3(3) . . . . ?
S1A C8A C13A C12A 178.72(15) . . . . ?
C11A C12A C13A C8A 0.0(3) . . . . ?
C13A C8A S1A O3A -139.39(15) . . . . ?
C9A C8A S1A O3A 39.65(17) . . . . ?
C13A C8A S1A O5A -18.33(18) . . . . ?
C9A C8A S1A O5A 160.70(15) . . . . ?
C13A C8A S1A O4A 101.55(16) . . . . ?
C9A C8A S1A O4A -79.41(16) . . . . ?
C6B C1B C2B C3B -2.5(3) . . . . ?
N1B C1B C2B C3B 175.44(17) . . . . ?
C6B C1B C2B C7B 171.96(18) . . . . ?
N1B C1B C2B C7B -10.1(3) . . . . ?
C1B C2B C3B C4B 0.9(3) . . . . ?
C7B C2B C3B C4B -174.02(17) . . . . ?
C2B C3B C4B C5B 1.4(3) . . . . ?
C2B C3B C4B N2B 179.95(17) . . . . ?
C3B C4B C5B C6B -2.0(3) . . . . ?
N2B C4B C5B C6B 179.46(17) . . . . ?
C2B C1B C6B C5B 1.9(3) . . . . ?
N1B C1B C6B C5B -176.14(17) . . . . ?
C4B C5B C6B C1B 0.3(3) . . . . ?
C3B C2B C7B F3B -103.3(2) . . . . ?
C1B C2B C7B F3B 82.3(2) . . . . ?
C3B C2B C7B F2B 133.06(18) . . . . ?
C1B C2B C7B F2B -41.4(3) . . . . ?
C3B C2B C7B F1B 16.0(2) . . . . ?
C1B C2B C7B F1B -158.49(18) . . . . ?
C6B C1B N1B O1B 151.79(18) . . . . ?
C2B C1B N1B O1B -26.3(3) . . . . ?
C6B C1B N1B O2B -26.1(2) . . . . ?
C2B C1B N1B O2B 155.77(18) . . . . ?
C13B C8B C9B C10B -0.4(3) . . . . ?
S1B C8B C9B C10B 179.60(15) . . . . ?
C8B C9B C10B C11B -0.8(3) . . . . ?
C9B C10B C11B C12B 1.2(3) . . . . ?
C10B C11B C12B C13B -0.3(3) . . . . ?
C9B C8B C13B C12B 1.2(3) . . . . ?
S1B C8B C13B C12B -178.77(15) . . . . ?
C11B C12B C13B C8B -0.8(3) . . . . ?
C13B C8B S1B O5B 139.85(15) . . . . ?
C9B C8B S1B O5B -40.12(17) . . . . ?
C13B C8B S1B O3B -98.26(16) . . . . ?
C9B C8B S1B O3B 81.77(16) . . . . ?
C13B C8B S1B O4B 20.54(18) . . . . ?
C9B C8B S1B O4B -159.43(15) . . . . ?
C6C C1C C2C C3C 0.8(3) . . . . ?
N1C C1C C2C C3C 179.58(17) . . . . ?
C6C C1C C2C C7C -179.09(18) . . . . ?
N1C C1C C2C C7C -0.3(3) . . . . ?
C1C C2C C3C C4C -1.6(3) . . . . ?
C7C C2C C3C C4C 178.27(17) . . . . ?
C2C C3C C4C C5C 0.8(3) . . . . ?
C2C C3C C4C N2C -178.43(17) . . . . ?
C3C C4C C5C C6C 0.9(3) . . . . ?
N2C C4C C5C C6C -179.87(17) . . . . ?
C2C C1C C6C C5C 0.9(3) . . . . ?
N1C C1C C6C C5C -177.95(17) . . . . ?
C4C C5C C6C C1C -1.7(3) . . . . ?
C3C C2C C7C F2C 135.53(18) . . . . ?
C1C C2C C7C F2C -44.6(3) . . . . ?
C3C C2C C7C F3C -101.5(2) . . . . ?
C1C C2C C7C F3C 78.4(2) . . . . ?
C3C C2C C7C F1C 16.1(2) . . . . ?
C1C C2C C7C F1C -163.99(18) . . . . ?
C6C C1C N1C O1C 147.91(18) . . . . ?
C2C C1C N1C O1C -30.9(3) . . . . ?
C6C C1C N1C O2C -30.4(2) . . . . ?
C2C C1C N1C O2C 150.76(19) . . . . ?
C13C C8C C9C C10C -1.0(3) . . . . ?
S1C C8C C9C C10C 179.50(15) . . . . ?
C8C C9C C10C C11C 0.1(3) . . . . ?
C9C C10C C11C C12C 0.9(3) . . . . ?
C10C C11C C12C C13C -0.8(3) . . . . ?
C9C C8C C13C C12C 1.0(3) . . . . ?
S1C C8C C13C C12C -179.47(15) . . . . ?
C11C C12C C13C C8C -0.1(3) . . . . ?
C9C C8C S1C O5C -144.66(15) . . . . ?
C13C C8C S1C O5C 35.84(17) . . . . ?
C9C C8C S1C O3C 93.39(16) . . . . ?
C13C C8C S1C O3C -86.11(16) . . . . ?
C9C C8C S1C O4C -25.11(17) . . . . ?
C13C C8C S1C O4C 155.40(15) . . . . ?
C6D C1D C2D C3D -0.1(3) . . . . ?
N1D C1D C2D C3D -178.42(16) . . . . ?
C6D C1D C2D C7D -179.86(18) . . . . ?
N1D C1D C2D C7D 1.8(3) . . . . ?
C1D C2D C3D C4D 3.2(3) . . . . ?
C7D C2D C3D C4D -177.07(17) . . . . ?
C2D C3D C4D C5D -3.7(3) . . . . ?
C2D C3D C4D N2D 175.06(16) . . . . ?
C3D C4D C5D C6D 1.0(3) . . . . ?
N2D C4D C5D C6D -177.75(17) . . . . ?
C2D C1D C6D C5D -2.5(3) . . . . ?
N1D C1D C6D C5D 175.86(16) . . . . ?
C4D C5D C6D C1D 2.1(3) . . . . ?
C3D C2D C7D F2D 99.6(2) . . . . ?
C1D C2D C7D F2D -80.6(2) . . . . ?
C3D C2D C7D F3D -19.4(2) . . . . ?
C1D C2D C7D F3D 160.32(17) . . . . ?
C3D C2D C7D F1D -139.32(17) . . . . ?
C1D C2D C7D F1D 40.4(3) . . . . ?
C6D C1D N1D O1D -134.29(19) . . . . ?
C2D C1D N1D O1D 44.1(3) . . . . ?
C6D C1D N1D O2D 43.4(2) . . . . ?
C2D C1D N1D O2D -138.19(19) . . . . ?
C13D C8D C9D C10D -0.5(3) . . . . ?
S1D C8D C9D C10D 179.72(15) . . . . ?
C8D C9D C10D C11D 0.1(3) . . . . ?
C9D C10D C11D C12D 0.5(3) . . . . ?
C10D C11D C12D C13D -0.8(3) . . . . ?
C11D C12D C13D C8D 0.4(3) . . . . ?
C9D C8D C13D C12D 0.2(3) . . . . ?
S1D C8D C13D C12D 179.99(15) . . . . ?
C13D C8D S1D O4D 17.47(17) . . . . ?
C9D C8D S1D O4D -162.77(14) . . . . ?
C13D C8D S1D O5D 138.89(15) . . . . ?
C9D C8D S1D O5D -41.35(17) . . . . ?
C13D C8D S1D O3D -102.26(16) . . . . ?
C9D C8D S1D O3D 77.50(16) . . . . ?
C6E C1E C2E C3E -0.8(3) . . . . ?
N1E C1E C2E C3E -177.87(17) . . . . ?
C6E C1E C2E C7E -179.90(19) . . . . ?
N1E C1E C2E C7E 3.0(3) . . . . ?
C1E C2E C3E C4E 0.9(3) . . . . ?
C7E C2E C3E C4E -179.98(18) . . . . ?
C2E C3E C4E C5E -0.2(3) . . . . ?
C2E C3E C4E N2E -176.69(17) . . . . ?
C3E C4E C5E C6E -0.6(3) . . . . ?
N2E C4E C5E C6E 175.87(17) . . . . ?
C2E C1E C6E C5E 0.1(3) . . . . ?
N1E C1E C6E C5E 177.31(17) . . . . ?
C4E C5E C6E C1E 0.6(3) . . . . ?
C3E C2E C7E F1E -138.27(19) . . . . ?
C1E C2E C7E F1E 40.8(3) . . . . ?
C3E C2E C7E F2E 99.7(2) . . . . ?
C1E C2E C7E F2E -81.2(2) . . . . ?
C3E C2E C7E F3E -18.9(3) . . . . ?
C1E C2E C7E F3E 160.21(19) . . . . ?
C6E C1E N1E O1E -138.69(19) . . . . ?
C2E C1E N1E O1E 38.6(3) . . . . ?
C6E C1E N1E O2E 39.2(2) . . . . ?
C2E C1E N1E O2E -143.60(19) . . . . ?
O3E S1E C8E C9E 74.70(17) . . . . ?
O4E S1E C8E C9E -46.32(17) . . . . ?
O5E S1E C8E C9E -163.90(15) . . . . ?
O3E S1E C8E C13E -106.45(16) . . . . ?
O4E S1E C8E C13E 132.54(16) . . . . ?
O5E S1E C8E C13E 14.96(18) . . . . ?
C13E C8E C9E C10E -0.2(3) . . . . ?
S1E C8E C9E C10E 178.65(15) . . . . ?
C8E C9E C10E C11E 0.3(3) . . . . ?
C9E C10E C11E C12E -0.1(3) . . . . ?
C10E C11E C12E C13E -0.3(3) . . . . ?
C9E C8E C13E C12E -0.2(3) . . . . ?
S1E C8E C13E C12E -179.01(15) . . . . ?
C11E C12E C13E C8E 0.4(3) . . . . ?
C6F C1F C2F C3F -2.9(3) . . . . ?
N1F C1F C2F C3F 171.82(17) . . . . ?
C6F C1F C2F C7F 176.44(19) . . . . ?
N1F C1F C2F C7F -8.9(3) . . . . ?
C1F C2F C3F C4F -0.9(3) . . . . ?
C7F C2F C3F C4F 179.80(17) . . . . ?
C2F C3F C4F C5F 3.4(3) . . . . ?
C2F C3F C4F N2F -176.11(17) . . . . ?
C3F C4F C5F C6F -2.3(3) . . . . ?
N2F C4F C5F C6F 177.29(18) . . . . ?
C2F C1F C6F C5F 4.0(3) . . . . ?
N1F C1F C6F C5F -170.90(18) . . . . ?
C4F C5F C6F C1F -1.4(3) . . . . ?
C3F C2F C7F F1F 143.38(17) . . . . ?
C1F C2F C7F F1F -35.9(3) . . . . ?
C3F C2F C7F F2F -94.5(2) . . . . ?
C1F C2F C7F F2F 86.2(2) . . . . ?
C3F C2F C7F F3F 23.9(2) . . . . ?
C1F C2F C7F F3F -155.39(18) . . . . ?
C6F C1F N1F O1F 137.86(19) . . . . ?
C2F C1F N1F O1F -37.1(3) . . . . ?
C6F C1F N1F O2F -38.1(3) . . . . ?
C2F C1F N1F O2F 146.9(2) . . . . ?
C13F C8F C9F C10F -0.9(3) . . . . ?
S1F C8F C9F C10F 177.11(16) . . . . ?
C8F C9F C10F C11F 0.1(3) . . . . ?
C9F C10F C11F C12F 1.0(3) . . . . ?
C10F C11F C12F C13F -1.2(3) . . . . ?
C11F C12F C13F C8F 0.3(3) . . . . ?
C9F C8F C13F C12F 0.8(3) . . . . ?
S1F C8F C13F C12F -177.32(15) . . . . ?
C9F C8F S1F O3F -2.48(18) . . . . ?
C13F C8F S1F O3F 175.61(15) . . . . ?
C9F C8F S1F O5F -122.08(16) . . . . ?
C13F C8F S1F O5F 56.01(17) . . . . ?
C9F C8F S1F O4F 118.06(16) . . . . ?
C13F C8F S1F O4F -63.85(17) . . . . ?
