#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:13:29 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/76/7157680.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_7157680
loop_
_publ_author_name
'Izmest'ev, Alexei N.'
'Gazieva, Galina A.'
'Karnoukhova, Valentina A.'
'Kravchenko, Angelina N.'
_publ_section_title
;
 Diastereodivergent synthesis of dispiroheterocyclic structures comprising
 pyrrolidinyloxindole and imidazothiazolotriazine moieties.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6905
_journal_page_last               6911
_journal_paper_doi               10.1039/d0ob01628d
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C25 H24 F N7 O3 S, C H4 O '
_chemical_formula_sum            'C27 H32 F N7 O5 S'
_chemical_formula_weight         585.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9516(12)
_cell_length_b                   16.7643(11)
_cell_length_c                   19.6754(13)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     5452.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            124818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0504
_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/[σ²(Fo²)+(0.0630P)²+3.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12892
_reflns_number_total             16896
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0ob01628d2.cif
_cod_data_source_block           dv12
_cod_depositor_comments
'Adding full bibliography for 7157677--7157680.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157680
_shelx_shelxl_version_number     2016/6
_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   0.935
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.46643(2) 0.27501(2) 0.29345(2) 0.01847(7) Uani 1 1 d . . . . .
F1 F 0.34125(7) 0.42934(6) 0.22051(6) 0.0391(2) Uani 1 1 d . . . . .
O1 O 0.42163(7) 0.47417(7) 0.04740(6) 0.0276(2) Uani 1 1 d . . . . .
O2 O 0.25919(6) 0.25752(7) 0.13171(6) 0.0234(2) Uani 1 1 d . . . . .
O3 O 0.42905(7) 0.17727(7) 0.41274(6) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.49010(8) 0.35459(8) 0.07890(7) 0.0229(2) Uani 1 1 d . . . . .
N2 N 0.35749(8) 0.35512(7) 0.04833(7) 0.0225(2) Uani 1 1 d . . . . .
N3 N 0.51912(8) 0.21745(8) 0.12449(7) 0.0255(3) Uani 1 1 d . . . . .
H3N H 0.5697(12) 0.2123(12) 0.1172(11) 0.030(5) Uiso 1 1 d . . . . .
N4 N 0.53358(8) 0.23535(8) 0.19861(7) 0.0234(2) Uani 1 1 d . . . . .
N5 N 0.39289(7) 0.26216(7) 0.15090(6) 0.0186(2) Uani 1 1 d . . . . .
N6 N 0.26817(7) 0.16299(7) 0.28111(7) 0.0198(2) Uani 1 1 d . . . . .
N7 N 0.45253(8) 0.07191(8) 0.34968(7) 0.0232(3) Uani 1 1 d . . . . .
H7N H 0.4897(13) 0.0495(12) 0.3841(12) 0.031(5) Uiso 1 1 d . . . . .
C1 C 0.42341(9) 0.40123(9) 0.05723(7) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.46566(9) 0.27024(9) 0.06993(8) 0.0224(3) Uani 1 1 d . . . . .
H2A H 0.459717 0.251673 0.019776 0.027 Uiso 1 1 calc R U . . .
C3 C 0.38204(9) 0.27496(8) 0.07328(7) 0.0202(3) Uani 1 1 d . . . . .
H3A H 0.344109 0.234825 0.039807 0.024 Uiso 1 1 calc R U . . .
C4 C 0.47001(8) 0.25625(8) 0.20710(7) 0.0188(2) Uani 1 1 d . . . . .
C5 C 0.32993(8) 0.25680(8) 0.17312(7) 0.0178(2) Uani 1 1 d . . . . .
C6 C 0.35962(8) 0.24803(8) 0.25739(7) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.30301(8) 0.29863(8) 0.28458(8) 0.0189(3) Uani 1 1 d . . . . .
H7A H 0.257873 0.318400 0.239161 0.023 Uiso 1 1 calc R U . . .
C8 C 0.26579(9) 0.23752(9) 0.31967(8) 0.0227(3) Uani 1 1 d . . . . .
H8A H 0.297990 0.232785 0.373367 0.027 Uiso 1 1 calc R U . . .
H8B H 0.209512 0.252126 0.311546 0.027 Uiso 1 1 calc R U . . .
C9 C 0.34874(8) 0.16027(8) 0.27878(7) 0.0161(2) Uani 1 1 d . . . . .
C10 C 0.41540(9) 0.13990(8) 0.35621(7) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.42367(9) 0.04540(8) 0.27635(8) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.45079(10) -0.01930(9) 0.24903(9) 0.0269(3) Uani 1 1 d . . . . .
H12A H 0.493196 -0.052433 0.280414 0.032 Uiso 1 1 calc R U . . .
C13 C 0.41348(10) -0.03392(10) 0.17372(9) 0.0286(3) Uani 1 1 d . . . . .
H13A H 0.431103 -0.077653 0.153096 0.034 Uiso 1 1 calc R U . . .
C14 C 0.35117(9) 0.01388(9) 0.12808(8) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.326485 0.002388 0.076803 0.030 Uiso 1 1 calc R U . . .
C15 C 0.32430(8) 0.07880(9) 0.15675(8) 0.0197(3) Uani 1 1 d . . . . .
H15A H 0.281327 0.111442 0.125499 0.024 Uiso 1 1 calc R U . . .
C16 C 0.36136(8) 0.09477(8) 0.23151(7) 0.0171(2) Uani 1 1 d . . . . .
C17 C 0.34160(9) 0.37143(9) 0.32931(8) 0.0227(3) Uani 1 1 d . . . . .
C18 C 0.35862(10) 0.43615(10) 0.29396(9) 0.0290(3) Uani 1 1 d . . . . .
C19 C 0.39254(12) 0.50640(11) 0.32853(12) 0.0387(4) Uani 1 1 d . . . . .
H19A H 0.403158 0.549110 0.301861 0.046 Uiso 1 1 calc R U . . .
C20 C 0.41058(13) 0.51263(12) 0.40320(13) 0.0462(5) Uani 1 1 d . . . . .
H20A H 0.433736 0.560438 0.428580 0.055 Uiso 1 1 calc R U . . .
C21 C 0.39522(14) 0.44993(14) 0.44128(12) 0.0479(5) Uani 1 1 d . . . . .
H21A H 0.408007 0.454661 0.492728 0.057 Uiso 1 1 calc R U . . .
C22 C 0.36099(11) 0.37965(11) 0.40445(10) 0.0341(4) Uani 1 1 d . . . . .
H22A H 0.350791 0.336767 0.431195 0.041 Uiso 1 1 calc R U . . .
C23 C 0.56388(10) 0.37941(10) 0.07101(9) 0.0297(3) Uani 1 1 d . . . . .
H23A H 0.566760 0.437794 0.071322 0.045 Uiso 1 1 calc R U . . .
H23B H 0.563819 0.359123 0.024271 0.045 Uiso 1 1 calc R U . . .
H23C H 0.610817 0.358057 0.112102 0.045 Uiso 1 1 calc R U . . .
C24 C 0.27830(10) 0.38869(10) 0.03246(10) 0.0309(3) Uani 1 1 d . . . . .
H24A H 0.270411 0.435403 0.000455 0.046 Uiso 1 1 calc R U . . .
H24B H 0.273988 0.404718 0.078690 0.046 Uiso 1 1 calc R U . . .
H24C H 0.236796 0.348698 0.007478 0.046 Uiso 1 1 calc R U . . .
C25 C 0.24807(10) 0.09354(10) 0.31551(9) 0.0277(3) Uani 1 1 d . . . . .
H25A H 0.254101 0.044949 0.290426 0.042 Uiso 1 1 calc R U . . .
H25B H 0.192069 0.097948 0.311484 0.042 Uiso 1 1 calc R U . . .
H25C H 0.284572 0.091121 0.367698 0.042 Uiso 1 1 calc R U . . .
S1A S 0.02911(3) 0.68528(3) 0.21613(3) 0.03811(11) Uani 1 1 d . . . . .
O1A O 0.03826(7) 0.48181(7) 0.44208(6) 0.0297(2) Uani 1 1 d . . . . .
O2A O 0.20459(7) 0.70691(8) 0.40515(8) 0.0402(3) Uani 1 1 d . . . . .
O3A O 0.09977(9) 0.77989(8) 0.11659(8) 0.0426(3) Uani 1 1 d . . . . .
N1A N -0.04183(8) 0.59293(9) 0.39748(9) 0.0330(3) Uani 1 1 d . . . . .
N2A N 0.08949(8) 0.60951(9) 0.45841(9) 0.0318(3) Uani 1 1 d . . . . .
N3A N -0.07969(11) 0.72802(11) 0.35078(13) 0.0531(5) Uani 1 1 d . . . . .
H3NA H -0.1306(17) 0.7239(16) 0.3446(15) 0.058(7) Uiso 1 1 d . . . . .
N4A N -0.07159(9) 0.71363(10) 0.28340(12) 0.0475(5) Uani 1 1 d . . . . .
N5A N 0.06800(9) 0.70082(9) 0.35719(10) 0.0353(3) Uani 1 1 d . . . . .
N6A N 0.24380(8) 0.78403(8) 0.26595(8) 0.0289(3) Uani 1 1 d . . . . .
N7A N 0.06007(9) 0.88112(9) 0.17331(9) 0.0338(3) Uani 1 1 d . . . . .
H7NA H 0.0283(14) 0.9042(15) 0.1304(13) 0.046(6) Uiso 1 1 d . . . . .
C1A C 0.02881(10) 0.55413(10) 0.43342(9) 0.0262(3) Uani 1 1 d . . . . .
C2A C -0.03074(11) 0.67879(11) 0.41156(13) 0.0410(5) Uani 1 1 d . . . . .
H2AA H -0.041316 0.692639 0.456429 0.049 Uiso 1 1 calc R U . . .
C3A C 0.05995(11) 0.68693(11) 0.42864(12) 0.0368(4) Uani 1 1 d . . . . .
H3AA H 0.085580 0.730508 0.464980 0.044 Uiso 1 1 calc R U . . .
C4A C 0.00102(10) 0.70121(10) 0.29043(12) 0.0381(4) Uani 1 1 d . . . . .
C5A C 0.14126(10) 0.70544(10) 0.35142(11) 0.0340(4) Uani 1 1 d . . . . .
C6A C 0.13460(10) 0.70911(10) 0.27181(11) 0.0316(4) Uani 1 1 d . . . . .
C7A C 0.19927(11) 0.65173(10) 0.26159(13) 0.0383(4) Uani 1 1 d . . . . .
H7AA H 0.236459 0.639038 0.313431 0.046 Uiso 1 1 calc R U . A 1
C8A C 0.25001(11) 0.70655(10) 0.23460(12) 0.0352(4) Uani 1 1 d . . . . .
H8AA H 0.306923 0.688318 0.252845 0.042 Uiso 1 1 calc R U . . .
H8AB H 0.227874 0.708839 0.180007 0.042 Uiso 1 1 calc R U . . .
C9A C 0.15894(9) 0.79445(9) 0.25339(10) 0.0272(3) Uani 1 1 d . . . . .
C10A C 0.10313(10) 0.81569(10) 0.17169(10) 0.0321(4) Uani 1 1 d . . . . .
C11A C 0.08084(10) 0.90994(10) 0.24511(10) 0.0302(3) Uani 1 1 d . . . . .
C12A C 0.04984(11) 0.97547(10) 0.26745(12) 0.0371(4) Uani 1 1 d . . . . .
H12B H 0.008173 1.006976 0.232995 0.045 Uiso 1 1 calc R U . . .
C13A C 0.08178(12) 0.99365(11) 0.34213(13) 0.0399(4) Uani 1 1 d . . . . .
H13B H 0.060420 1.037470 0.359335 0.048 Uiso 1 1 calc R U . . .
C14A C 0.14413(12) 0.94926(11) 0.39210(12) 0.0371(4) Uani 1 1 d . . . . .
H14B H 0.165853 0.963692 0.442805 0.044 Uiso 1 1 calc R U . . .
C15A C 0.17532(10) 0.88354(10) 0.36862(10) 0.0317(3) Uani 1 1 d . . . . .
H15B H 0.218931 0.853728 0.402691 0.038 Uiso 1 1 calc R U . . .
C16A C 0.14173(9) 0.86256(9) 0.29503(10) 0.0274(3) Uani 1 1 d . . . . .
C23A C -0.12046(10) 0.55852(12) 0.38073(10) 0.0347(4) Uani 1 1 d . . . . .
H23D H -0.116575 0.500249 0.379851 0.052 Uiso 1 1 calc R U . . .
H23E H -0.157979 0.577508 0.332367 0.052 Uiso 1 1 calc R U . . .
H23F H -0.140380 0.574374 0.418568 0.052 Uiso 1 1 calc R U . . .
C24A C 0.17325(11) 0.58813(13) 0.49896(12) 0.0414(4) Uani 1 1 d . . . . .
H24D H 0.176427 0.544448 0.533086 0.062 Uiso 1 1 calc R U . . .
H24E H 0.202881 0.634444 0.526947 0.062 Uiso 1 1 calc R U . . .
H24F H 0.197232 0.571004 0.464345 0.062 Uiso 1 1 calc R U . . .
C25A C 0.27827(11) 0.84909(10) 0.23817(11) 0.0326(4) Uani 1 1 d . . . . .
H25D H 0.272081 0.899410 0.260774 0.049 Uiso 1 1 calc R U . . .
H25E H 0.249995 0.852721 0.184438 0.049 Uiso 1 1 calc R U . . .
H25F H 0.335841 0.838759 0.250667 0.049 Uiso 1 1 calc R U . . .
O1S O 0.36810(8) 0.69865(9) 0.44276(7) 0.0371(3) Uani 1 1 d . . . . .
H1SO H 0.3109(19) 0.7149(18) 0.4239(16) 0.074(9) Uiso 1 1 d . . . . .
C1S C 0.39228(14) 0.68206(17) 0.51746(12) 0.0538(6) Uani 1 1 d . . . . .
H1SA H 0.361963 0.636044 0.523843 0.081 Uiso 1 1 calc R U . . .
H1SB H 0.381670 0.728482 0.542613 0.081 Uiso 1 1 calc R U . . .
H1SC H 0.450279 0.669944 0.538648 0.081 Uiso 1 1 calc R U . . .
O2S O 0.31871(13) 0.60352(12) 0.03562(10) 0.0670(5) Uani 1 1 d . . . . .
H2SO H 0.348(2) 0.553(2) 0.039(2) 0.113(13) Uiso 1 1 d . . . . .
C2S C 0.3348(2) 0.6281(2) 0.10639(18) 0.0757(9) Uani 1 1 d . . . . .
H2SA H 0.392947 0.638089 0.131944 0.114 Uiso 1 1 calc R U . . .
H2SB H 0.318222 0.586476 0.132567 0.114 Uiso 1 1 calc R U . . .
H2SC H 0.304824 0.677242 0.105259 0.114 Uiso 1 1 calc R U . . .
F1A F 0.1706(5) 0.5250(6) 0.3390(6) 0.0693(19) Uani 0.405(17) 1 d . . P B 1
C17A C 0.1724(8) 0.5796(8) 0.2323(7) 0.0353(19) Uani 0.405(17) 1 d . . P B 1
C18A C 0.1592(7) 0.5132(7) 0.2664(8) 0.038(2) Uani 0.405(17) 1 d . . P B 1
C19A C 0.1340(5) 0.4406(5) 0.2360(8) 0.043(2) Uani 0.405(17) 1 d . . P B 1
H19B H 0.127526 0.397312 0.264267 0.051 Uiso 0.405(17) 1 calc R U P B 1
C20A C 0.1184(7) 0.4325(6) 0.1621(9) 0.056(3) Uani 0.405(17) 1 d . . P B 1
H20B H 0.100008 0.382867 0.138248 0.068 Uiso 0.405(17) 1 calc R U P B 1
C21A C 0.1290(10) 0.4937(8) 0.1241(9) 0.088(4) Uani 0.405(17) 1 d . . P B 1
H21B H 0.117760 0.487276 0.073092 0.106 Uiso 0.405(17) 1 calc R U P B 1
C22A C 0.1566(10) 0.5684(8) 0.1581(8) 0.069(3) Uani 0.405(17) 1 d . . P B 1
H22B H 0.164457 0.611214 0.129865 0.083 Uiso 0.405(17) 1 calc R U P B 1
F1' F 0.1698(3) 0.5059(3) 0.3107(5) 0.0574(16) Uani 0.595(17) 1 d . . P B 2
C17' C 0.1625(5) 0.5778(4) 0.2062(5) 0.0311(14) Uani 0.595(17) 1 d . . P B 2
C18' C 0.1519(5) 0.5073(5) 0.2369(6) 0.0423(17) Uani 0.595(17) 1 d . . P B 2
C19' C 0.1231(4) 0.4377(3) 0.1970(7) 0.0448(18) Uani 0.595(17) 1 d . . P B 2
H19C H 0.118468 0.390046 0.221134 0.054 Uiso 0.595(17) 1 calc R U P B 2
C20' C 0.1014(4) 0.4391(4) 0.1216(7) 0.057(2) Uani 0.595(17) 1 d . . P B 2
H20C H 0.082171 0.392123 0.093219 0.069 Uiso 0.595(17) 1 calc R U P B 2
C21' C 0.1079(5) 0.5093(4) 0.0879(6) 0.065(2) Uani 0.595(17) 1 d . . P B 2
H21C H 0.092614 0.510983 0.035927 0.078 Uiso 0.595(17) 1 calc R U P B 2
C22' C 0.1372(5) 0.5781(5) 0.1304(5) 0.0515(17) Uani 0.595(17) 1 d . . P B 2
H22C H 0.139697 0.626465 0.106219 0.062 Uiso 0.595(17) 1 calc R U P B 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'
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
C4 S1 C6 90.52(6) . . ?
C1 N1 C23 122.17(13) . . ?
C1 N1 C2 109.41(12) . . ?
C23 N1 C2 120.28(13) . . ?
C1 N2 C3 110.47(12) . . ?
C1 N2 C24 122.50(13) . . ?
C3 N2 C24 125.56(13) . . ?
N4 N3 C2 116.27(12) . . ?
N4 N3 H3N 111.4(12) . . ?
C2 N3 H3N 109.5(12) . . ?
C4 N4 N3 112.56(12) . . ?
C5 N5 C4 115.48(11) . . ?
C5 N5 C3 123.29(12) . . ?
C4 N5 C3 121.22(12) . . ?
C25 N6 C9 114.51(12) . . ?
C25 N6 C8 112.08(12) . . ?
C9 N6 C8 105.67(11) . . ?
C10 N7 C11 111.55(12) . . ?
C10 N7 H7N 124.9(14) . . ?
C11 N7 H7N 123.5(14) . . ?
O1 C1 N1 125.94(14) . . ?
O1 C1 N2 124.83(15) . . ?
N1 C1 N2 109.23(13) . . ?
N3 C2 N1 115.01(13) . . ?
N3 C2 C3 112.41(12) . . ?
N1 C2 C3 101.36(11) . . ?
N3 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N2 C3 N5 112.78(11) . . ?
N2 C3 C2 102.04(11) . . ?
N5 C3 C2 107.51(11) . . ?
N2 C3 H3A 111.4 . . ?
N5 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
N4 C4 N5 125.51(13) . . ?
N4 C4 S1 123.60(11) . . ?
N5 C4 S1 110.75(10) . . ?
O2 C5 N5 124.42(13) . . ?
O2 C5 C6 123.88(12) . . ?
N5 C5 C6 111.69(11) . . ?
C5 C6 C9 110.67(10) . . ?
C5 C6 C7 108.51(11) . . ?
C9 C6 C7 104.56(10) . . ?
C5 C6 S1 105.39(9) . . ?
C9 C6 S1 110.59(9) . . ?
C7 C6 S1 117.13(9) . . ?
C17 C7 C8 117.51(12) . . ?
C17 C7 C6 115.21(11) . . ?
C8 C7 C6 104.31(11) . . ?
C17 C7 H7A 106.3 . . ?
C8 C7 H7A 106.3 . . ?
C6 C7 H7A 106.3 . . ?
N6 C8 C7 103.34(11) . . ?
N6 C8 H8A 111.1 . . ?
C7 C8 H8A 111.1 . . ?
N6 C8 H8B 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
N6 C9 C16 115.36(11) . . ?
N6 C9 C6 101.99(10) . . ?
C16 C9 C6 116.96(11) . . ?
N6 C9 C10 111.45(11) . . ?
C16 C9 C10 101.49(11) . . ?
C6 C9 C10 109.83(10) . . ?
O3 C10 N7 126.21(13) . . ?
O3 C10 C9 125.68(13) . . ?
N7 C10 C9 108.05(12) . . ?
C12 C11 C16 122.51(13) . . ?
C12 C11 N7 127.23(14) . . ?
C16 C11 N7 110.25(12) . . ?
C11 C12 C13 117.21(14) . . ?
C11 C12 H12A 121.4 . . ?
C13 C12 H12A 121.4 . . ?
C14 C13 C12 121.42(14) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 120.56(14) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 118.81(13) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C11 119.48(13) . . ?
C15 C16 C9 132.00(13) . . ?
C11 C16 C9 108.51(11) . . ?
C18 C17 C22 116.38(15) . . ?
C18 C17 C7 118.84(14) . . ?
C22 C17 C7 124.78(15) . . ?
F1 C18 C19 118.09(16) . . ?
F1 C18 C17 117.63(14) . . ?
C19 C18 C17 124.28(17) . . ?
C18 C19 C20 117.75(18) . . ?
C18 C19 H19A 121.1 . . ?
C20 C19 H19A 121.1 . . ?
C19 C20 C21 120.46(17) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C22 120.17(19) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C17 C22 C21 120.96(18) . . ?
C17 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4A S1A C6A 92.00(9) . . ?
C1A N1A C23A 124.23(15) . . ?
C1A N1A C2A 110.06(15) . . ?
C23A N1A C2A 119.07(15) . . ?
C1A N2A C3A 110.53(14) . . ?
C1A N2A C24A 122.75(15) . . ?
C3A N2A C24A 125.99(15) . . ?
N4A N3A C2A 115.51(16) . . ?
N4A N3A H3NA 110.0(18) . . ?
C2A N3A H3NA 109.7(18) . . ?
C4A N4A N3A 113.74(19) . . ?
C5A N5A C4A 115.25(17) . . ?
C5A N5A C3A 122.65(16) . . ?
C4A N5A C3A 121.75(15) . . ?
C9A N6A C8A 106.39(13) . . ?
C9A N6A C25A 114.50(13) . . ?
C8A N6A C25A 113.12(14) . . ?
C10A N7A C11A 112.03(15) . . ?
C10A N7A H7NA 119.1(16) . . ?
C11A N7A H7NA 128.2(15) . . ?
O1A C1A N1A 126.73(16) . . ?
O1A C1A N2A 124.96(15) . . ?
N1A C1A N2A 108.30(14) . . ?
N3A C2A N1A 114.4(2) . . ?
N3A C2A C3A 112.55(16) . . ?
N1A C2A C3A 100.55(14) . . ?
N3A C2A H2AA 109.7 . . ?
N1A C2A H2AA 109.7 . . ?
C3A C2A H2AA 109.7 . . ?
N2A C3A N5A 111.73(15) . . ?
N2A C3A C2A 101.55(14) . . ?
N5A C3A C2A 107.04(17) . . ?
N2A C3A H3AA 112.0 . . ?
N5A C3A H3AA 112.0 . . ?
C2A C3A H3AA 112.0 . . ?
N4A C4A N5A 125.0(2) . . ?
N4A C4A S1A 123.56(18) . . ?
N5A C4A S1A 111.39(13) . . ?
O2A C5A N5A 122.28(19) . . ?
O2A C5A C6A 124.43(16) . . ?
N5A C5A C6A 113.29(15) . . ?
C5A C6A C9A 110.76(14) . . ?
C5A C6A C7A 109.82(14) . . ?
C9A C6A C7A 103.87(13) . . ?
C5A C6A S1A 104.78(11) . . ?
C9A C6A S1A 112.09(11) . . ?
C7A C6A S1A 115.63(13) . . ?
C17A C7A C8A 123.7(6) . . ?
C17A C7A C6A 116.3(6) . . ?
C8A C7A C6A 104.20(13) . . ?
C8A C7A C17' 111.7(3) . . ?
C6A C7A C17' 115.3(3) . . ?
C17A C7A H7AA 103.4 . . ?
C8A C7A H7AA 103.4 . . ?
C6A C7A H7AA 103.4 . . ?
N6A C8A C7A 103.54(15) . . ?
N6A C8A H8AA 111.1 . . ?
C7A C8A H8AA 111.1 . . ?
N6A C8A H8AB 111.1 . . ?
C7A C8A H8AB 111.1 . . ?
H8AA C8A H8AB 109.0 . . ?
N6A C9A C16A 114.95(13) . . ?
N6A C9A C10A 114.16(14) . . ?
C16A C9A C10A 101.59(13) . . ?
N6A C9A C6A 102.55(12) . . ?
C16A C9A C6A 115.36(14) . . ?
C10A C9A C6A 108.53(13) . . ?
O3A C10A N7A 126.22(17) . . ?
O3A C10A C9A 126.13(16) . . ?
N7A C10A C9A 107.65(16) . . ?
C12A C11A C16A 122.08(18) . . ?
C12A C11A N7A 127.99(16) . . ?
C16A C11A N7A 109.93(15) . . ?
C11A C12A C13A 117.48(17) . . ?
C11A C12A H12B 121.3 . . ?
C13A C12A H12B 121.3 . . ?
C14A C13A C12A 121.33(18) . . ?
C14A C13A H13B 119.3 . . ?
C12A C13A H13B 119.3 . . ?
C13A C14A C15A 120.53(19) . . ?
C13A C14A H14B 119.7 . . ?
C15A C14A H14B 119.7 . . ?
C16A C15A C14A 118.80(17) . . ?
C16A C15A H15B 120.6 . . ?
C14A C15A H15B 120.6 . . ?
C15A C16A C11A 119.66(16) . . ?
C15A C16A C9A 131.75(15) . . ?
C11A C16A C9A 108.59(15) . . ?
N1A C23A H23D 109.5 . . ?
N1A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N1A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2A C24A H24D 109.5 . . ?
N2A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N2A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N6A C25A H25D 109.5 . . ?
N6A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
N6A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C1S O1S H1SO 107.6(17) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2SO 107(2) . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C7A C17A C18A 128.5(8) . . ?
C7A C17A C22A 117.7(11) . . ?
C18A C17A C22A 113.9(11) . . ?
C19A C18A C17A 127.2(9) . . ?
C19A C18A F1A 118.6(8) . . ?
C17A C18A F1A 114.1(9) . . ?
C18A C19A C20A 116.9(10) . . ?
C18A C19A H19B 121.6 . . ?
C20A C19A H19B 121.6 . . ?
C21A C20A C19A 120.3(9) . . ?
C21A C20A H20B 119.8 . . ?
C19A C20A H20B 119.8 . . ?
C20A C21A C22A 121.3(9) . . ?
C20A C21A H21B 119.4 . . ?
C22A C21A H21B 119.4 . . ?
C17A C22A C21A 120.4(11) . . ?
C17A C22A H22B 119.8 . . ?
C21A C22A H22B 119.8 . . ?
C18' C17' C22' 115.8(6) . . ?
C18' C17' C7A 117.0(5) . . ?
C22' C17' C7A 127.1(6) . . ?
F1' C18' C17' 118.0(7) . . ?
F1' C18' C19' 118.1(7) . . ?
C17' C18' C19' 123.9(6) . . ?
C20' C19' C18' 118.7(6) . . ?
C20' C19' H19C 120.6 . . ?
C18' C19' H19C 120.6 . . ?
C19' C20' C21' 119.4(5) . . ?
C19' C20' H20C 120.3 . . ?
C21' C20' H20C 120.3 . . ?
C20' C21' C22' 119.9(6) . . ?
C20' C21' H21C 120.1 . . ?
C22' C21' H21C 120.1 . . ?
C17' C22' C21' 122.1(7) . . ?
C17' C22' H22C 119.0 . . ?
C21' C22' H22C 119.0 . . ?
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
S1 C4 1.7534(14) . ?
S1 C6 1.8230(13) . ?
F1 C18 1.359(2) . ?
O1 C1 1.2363(18) . ?
O2 C5 1.2121(17) . ?
O3 C10 1.2153(17) . ?
N1 C1 1.352(2) . ?
N1 C23 1.453(2) . ?
N1 C2 1.4706(19) . ?
N2 C1 1.366(2) . ?
N2 C3 1.4397(18) . ?
N2 C24 1.445(2) . ?
N3 N4 1.4102(18) . ?
N3 C2 1.4328(19) . ?
N3 H3N 0.98(2) . ?
N4 C4 1.2656(19) . ?
N5 C5 1.3647(18) . ?
N5 C4 1.3983(18) . ?
N5 C3 1.4780(17) . ?
N6 C25 1.4609(19) . ?
N6 C9 1.4654(17) . ?
N6 C8 1.4711(18) . ?
N7 C10 1.3515(19) . ?
N7 C11 1.4016(18) . ?
N7 H7N 0.83(2) . ?
C2 C3 1.530(2) . ?
C2 H2A 1.0000 . ?
C3 H3A 1.0000 . ?
C5 C6 1.5380(18) . ?
C6 C9 1.5633(19) . ?
C6 C7 1.5692(19) . ?
C7 C17 1.506(2) . ?
C7 C8 1.527(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C16 1.5123(18) . ?
C9 C10 1.5643(19) . ?
C11 C12 1.381(2) . ?
C11 C16 1.3946(19) . ?
C12 C13 1.389(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3836(19) . ?
C15 H15A 0.9500 . ?
C17 C18 1.386(2) . ?
C17 C22 1.387(2) . ?
C18 C19 1.377(2) . ?
C19 C20 1.379(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1A C4A 1.743(2) . ?
S1A C6A 1.8241(17) . ?
O1A C1A 1.2269(19) . ?
O2A C5A 1.214(2) . ?
O3A C10A 1.220(2) . ?
N1A C1A 1.353(2) . ?
N1A C23A 1.439(2) . ?
N1A C2A 1.465(2) . ?
N2A C1A 1.368(2) . ?
N2A C3A 1.438(2) . ?
N2A C24A 1.446(2) . ?
N3A N4A 1.410(3) . ?
N3A C2A 1.436(3) . ?
N3A H3NA 0.88(3) . ?
N4A C4A 1.273(2) . ?
N5A C5A 1.366(2) . ?
N5A C4A 1.392(3) . ?
N5A C3A 1.487(3) . ?
N6A C9A 1.456(2) . ?
N6A C8A 1.461(2) . ?
N6A C25A 1.461(2) . ?
N7A C10A 1.349(2) . ?
N7A C11A 1.399(3) . ?
N7A H7NA 0.90(2) . ?
C2A C3A 1.535(2) . ?
C2A H2AA 1.0000 . ?
C3A H3AA 1.0000 . ?
C5A C6A 1.525(3) . ?
C6A C9A 1.579(2) . ?
C6A C7A 1.580(2) . ?
C7A C17A 1.346(13) . ?
C7A C8A 1.528(2) . ?
C7A C17' 1.612(8) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C16A 1.506(2) . ?
C9A C10A 1.568(2) . ?
C11A C12A 1.379(3) . ?
C11A C16A 1.397(2) . ?
C12A C13A 1.387(3) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.384(3) . ?
C13A H13B 0.9500 . ?
C14A C15A 1.394(3) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.379(3) . ?
C15A H15B 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
O1S C1S 1.389(2) . ?
O1S H1SO 0.99(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.370(3) . ?
O2S H2SO 0.98(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
F1A C18A 1.374(10) . ?
C17A C18A 1.368(17) . ?
C17A C22A 1.387(11) . ?
C18A C19A 1.354(13) . ?
C19A C20A 1.374(11) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.326(16) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.415(15) . ?
C21A H21B 0.9500 . ?
C22A H22B 0.9500 . ?
F1' C18' 1.360(6) . ?
C17' C18' 1.374(12) . ?
C17' C22' 1.379(7) . ?
C18' C19' 1.388(9) . ?
C19' C20' 1.378(8) . ?
C19' H19C 0.9500 . ?
C20' C21' 1.378(10) . ?
C20' H20C 0.9500 . ?
C21' C22' 1.401(10) . ?
C21' H21C 0.9500 . ?
C22' H22C 0.9500 . ?
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
N3 H3N O1S 0.98(2) 1.93(2) 2.8354(18) 153.4(17) 2_645
N7 H7N O1 0.83(2) 2.07(2) 2.8845(17) 167(2) 2_645
N7A H7NA O1A 0.90(2) 1.96(3) 2.8272(19) 162(2) 2
O1S H1SO O2A 0.99(3) 1.80(3) 2.7365(18) 157(3) .
O2S H2SO O1 0.98(4) 1.83(4) 2.799(2) 168(3) .
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 N3 N4 C4 41.85(18) . . . . ?
C23 N1 C1 O1 -20.2(2) . . . . ?
C2 N1 C1 O1 -168.71(14) . . . . ?
C23 N1 C1 N2 160.39(13) . . . . ?
C2 N1 C1 N2 11.84(15) . . . . ?
C3 N2 C1 O1 -172.58(13) . . . . ?
C24 N2 C1 O1 -5.7(2) . . . . ?
C3 N2 C1 N1 6.88(16) . . . . ?
C24 N2 C1 N1 173.76(13) . . . . ?
N4 N3 C2 N1 57.06(17) . . . . ?
N4 N3 C2 C3 -58.25(17) . . . . ?
C1 N1 C2 N3 -145.55(12) . . . . ?
C23 N1 C2 N3 65.20(17) . . . . ?
C1 N1 C2 C3 -24.03(14) . . . . ?
C23 N1 C2 C3 -173.27(12) . . . . ?
C1 N2 C3 N5 93.71(14) . . . . ?
C24 N2 C3 N5 -72.68(18) . . . . ?
C1 N2 C3 C2 -21.33(14) . . . . ?
C24 N2 C3 C2 172.29(14) . . . . ?
C5 N5 C3 N2 73.15(17) . . . . ?
C4 N5 C3 N2 -105.60(15) . . . . ?
C5 N5 C3 C2 -175.16(12) . . . . ?
C4 N5 C3 C2 6.09(17) . . . . ?
N3 C2 C3 N2 149.50(12) . . . . ?
N1 C2 C3 N2 26.18(13) . . . . ?
N3 C2 C3 N5 30.66(16) . . . . ?
N1 C2 C3 N5 -92.66(12) . . . . ?
N3 N4 C4 N5 -0.3(2) . . . . ?
N3 N4 C4 S1 174.97(10) . . . . ?
C5 N5 C4 N4 156.98(14) . . . . ?
C3 N5 C4 N4 -24.2(2) . . . . ?
C5 N5 C4 S1 -18.80(15) . . . . ?
C3 N5 C4 S1 160.04(10) . . . . ?
C6 S1 C4 N4 -152.77(13) . . . . ?
C6 S1 C4 N5 23.10(10) . . . . ?
C4 N5 C5 O2 -176.97(13) . . . . ?
C3 N5 C5 O2 4.2(2) . . . . ?
C4 N5 C5 C6 1.91(16) . . . . ?
C3 N5 C5 C6 -176.90(12) . . . . ?
O2 C5 C6 C9 73.97(17) . . . . ?
N5 C5 C6 C9 -104.92(13) . . . . ?
O2 C5 C6 C7 -40.22(18) . . . . ?
N5 C5 C6 C7 140.89(12) . . . . ?
O2 C5 C6 S1 -166.45(12) . . . . ?
N5 C5 C6 S1 14.66(13) . . . . ?
C4 S1 C6 C5 -20.76(9) . . . . ?
C4 S1 C6 C9 98.89(9) . . . . ?
C4 S1 C6 C7 -141.49(10) . . . . ?
C5 C6 C7 C17 -110.78(13) . . . . ?
C9 C6 C7 C17 131.08(12) . . . . ?
S1 C6 C7 C17 8.31(16) . . . . ?
C5 C6 C7 C8 118.91(12) . . . . ?
C9 C6 C7 C8 0.77(13) . . . . ?
S1 C6 C7 C8 -122.00(11) . . . . ?
C25 N6 C8 C7 169.99(12) . . . . ?
C9 N6 C8 C7 44.63(14) . . . . ?
C17 C7 C8 N6 -155.27(12) . . . . ?
C6 C7 C8 N6 -26.34(14) . . . . ?
C25 N6 C9 C16 64.95(15) . . . . ?
C8 N6 C9 C16 -171.20(11) . . . . ?
C25 N6 C9 C6 -167.20(11) . . . . ?
C8 N6 C9 C6 -43.36(13) . . . . ?
C25 N6 C9 C10 -50.07(15) . . . . ?
C8 N6 C9 C10 73.77(13) . . . . ?
C5 C6 C9 N6 -91.64(12) . . . . ?
C7 C6 C9 N6 25.02(12) . . . . ?
S1 C6 C9 N6 151.95(9) . . . . ?
C5 C6 C9 C16 35.18(15) . . . . ?
C7 C6 C9 C16 151.84(11) . . . . ?
S1 C6 C9 C16 -81.23(12) . . . . ?
C5 C6 C9 C10 150.07(11) . . . . ?
C7 C6 C9 C10 -93.27(12) . . . . ?
S1 C6 C9 C10 33.66(13) . . . . ?
C11 N7 C10 O3 -178.57(14) . . . . ?
C11 N7 C10 C9 3.98(16) . . . . ?
N6 C9 C10 O3 -57.27(18) . . . . ?
C16 C9 C10 O3 179.40(14) . . . . ?
C6 C9 C10 O3 55.00(18) . . . . ?
N6 C9 C10 N7 120.20(13) . . . . ?
C16 C9 C10 N7 -3.13(14) . . . . ?
C6 C9 C10 N7 -127.53(12) . . . . ?
C10 N7 C11 C12 176.34(15) . . . . ?
C10 N7 C11 C16 -3.26(17) . . . . ?
C16 C11 C12 C13 0.2(2) . . . . ?
N7 C11 C12 C13 -179.32(15) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C15 C16 C11 -0.7(2) . . . . ?
C14 C15 C16 C9 178.08(14) . . . . ?
C12 C11 C16 C15 0.5(2) . . . . ?
N7 C11 C16 C15 -179.92(12) . . . . ?
C12 C11 C16 C9 -178.62(14) . . . . ?
N7 C11 C16 C9 1.00(16) . . . . ?
N6 C9 C16 C15 61.69(19) . . . . ?
C6 C9 C16 C15 -58.2(2) . . . . ?
C10 C9 C16 C15 -177.69(14) . . . . ?
N6 C9 C16 C11 -119.39(13) . . . . ?
C6 C9 C16 C11 120.68(13) . . . . ?
C10 C9 C16 C11 1.23(14) . . . . ?
C8 C7 C17 C18 -164.96(14) . . . . ?
C6 C7 C17 C18 71.45(17) . . . . ?
C8 C7 C17 C22 14.1(2) . . . . ?
C6 C7 C17 C22 -109.44(17) . . . . ?
C22 C17 C18 F1 179.13(15) . . . . ?
C7 C17 C18 F1 -1.7(2) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C7 C17 C18 C19 178.91(16) . . . . ?
F1 C18 C19 C20 -179.50(17) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C7 C17 C22 C21 -178.71(17) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C2A N3A N4A C4A -40.8(2) . . . . ?
C23A N1A C1A O1A 17.9(3) . . . . ?
C2A N1A C1A O1A 168.84(17) . . . . ?
C23A N1A C1A N2A -162.79(17) . . . . ?
C2A N1A C1A N2A -11.9(2) . . . . ?
C3A N2A C1A O1A 170.45(16) . . . . ?
C24A N2A C1A O1A -0.3(3) . . . . ?
C3A N2A C1A N1A -8.9(2) . . . . ?
C24A N2A C1A N1A -179.60(17) . . . . ?
N4A N3A C2A N1A -55.3(2) . . . . ?
N4A N3A C2A C3A 58.6(2) . . . . ?
C1A N1A C2A N3A 146.54(16) . . . . ?
C23A N1A C2A N3A -60.8(2) . . . . ?
C1A N1A C2A C3A 25.7(2) . . . . ?
C23A N1A C2A C3A 178.33(16) . . . . ?
C1A N2A C3A N5A -89.61(17) . . . . ?
C24A N2A C3A N5A 80.8(2) . . . . ?
C1A N2A C3A C2A 24.2(2) . . . . ?
C24A N2A C3A C2A -165.45(19) . . . . ?
C5A N5A C3A N2A -65.1(2) . . . . ?
C4A N5A C3A N2A 107.64(18) . . . . ?
C5A N5A C3A C2A -175.48(16) . . . . ?
C4A N5A C3A C2A -2.7(2) . . . . ?
N3A C2A C3A N2A -150.79(19) . . . . ?
N1A C2A C3A N2A -28.6(2) . . . . ?
N3A C2A C3A N5A -33.5(2) . . . . ?
N1A C2A C3A N5A 88.63(17) . . . . ?
N3A N4A C4A N5A 0.4(3) . . . . ?
N3A N4A C4A S1A -177.70(13) . . . . ?
C5A N5A C4A N4A -164.95(17) . . . . ?
C3A N5A C4A N4A 21.8(3) . . . . ?
C5A N5A C4A S1A 13.31(19) . . . . ?
C3A N5A C4A S1A -159.97(13) . . . . ?
C6A S1A C4A N4A 161.38(16) . . . . ?
C6A S1A C4A N5A -16.91(13) . . . . ?
C4A N5A C5A O2A 178.84(16) . . . . ?
C3A N5A C5A O2A -7.9(3) . . . . ?
C4A N5A C5A C6A -0.7(2) . . . . ?
C3A N5A C5A C6A 172.50(15) . . . . ?
O2A C5A C6A C9A -69.7(2) . . . . ?
N5A C5A C6A C9A 109.88(15) . . . . ?
O2A C5A C6A C7A 44.5(2) . . . . ?
N5A C5A C6A C7A -135.97(15) . . . . ?
O2A C5A C6A S1A 169.26(15) . . . . ?
N5A C5A C6A S1A -11.18(17) . . . . ?
C4A S1A C6A C5A 15.35(12) . . . . ?
C4A S1A C6A C9A -104.83(13) . . . . ?
C4A S1A C6A C7A 136.38(14) . . . . ?
C5A C6A C7A C17A 98.5(6) . . . . ?
C9A C6A C7A C17A -143.0(6) . . . . ?
S1A C6A C7A C17A -19.7(6) . . . . ?
C5A C6A C7A C8A -121.74(16) . . . . ?
C9A C6A C7A C8A -3.2(2) . . . . ?
S1A C6A C7A C8A 120.00(15) . . . . ?
C5A C6A C7A C17' 115.5(4) . . . . ?
C9A C6A C7A C17' -126.0(4) . . . . ?
S1A C6A C7A C17' -2.8(4) . . . . ?
C9A N6A C8A C7A -44.85(18) . . . . ?
C25A N6A C8A C7A -171.40(15) . . . . ?
C17A C7A C8A N6A 163.7(7) . . . . ?
C6A C7A C8A N6A 27.8(2) . . . . ?
C17' C7A C8A N6A 152.9(3) . . . . ?
C8A N6A C9A C16A 167.91(14) . . . . ?
C25A N6A C9A C16A -66.37(19) . . . . ?
C8A N6A C9A C10A -75.24(17) . . . . ?
C25A N6A C9A C10A 50.47(19) . . . . ?
C8A N6A C9A C6A 41.93(17) . . . . ?
C25A N6A C9A C6A 167.65(15) . . . . ?
C5A C6A C9A N6A 95.42(15) . . . . ?
C7A C6A C9A N6A -22.43(18) . . . . ?
S1A C6A C9A N6A -147.95(12) . . . . ?
C5A C6A C9A C16A -30.30(18) . . . . ?
C7A C6A C9A C16A -148.14(15) . . . . ?
S1A C6A C9A C16A 86.33(16) . . . . ?
C5A C6A C9A C10A -143.46(14) . . . . ?
C7A C6A C9A C10A 98.69(16) . . . . ?
S1A C6A C9A C10A -26.83(18) . . . . ?
C11A N7A C10A O3A -177.15(17) . . . . ?
C11A N7A C10A C9A 2.30(18) . . . . ?
N6A C9A C10A O3A 51.0(2) . . . . ?
C16A C9A C10A O3A 175.33(16) . . . . ?
C6A C9A C10A O3A -62.7(2) . . . . ?
N6A C9A C10A N7A -128.45(15) . . . . ?
C16A C9A C10A N7A -4.12(16) . . . . ?
C6A C9A C10A N7A 117.88(15) . . . . ?
C10A N7A C11A C12A 179.58(17) . . . . ?
C10A N7A C11A C16A 0.73(19) . . . . ?
C16A C11A C12A C13A 0.4(2) . . . . ?
N7A C11A C12A C13A -178.28(16) . . . . ?
C11A C12A C13A C14A 2.0(3) . . . . ?
C12A C13A C14A C15A -1.5(3) . . . . ?
C13A C14A C15A C16A -1.4(2) . . . . ?
C14A C15A C16A C11A 3.7(2) . . . . ?
C14A C15A C16A C9A -177.34(16) . . . . ?
C12A C11A C16A C15A -3.3(2) . . . . ?
N7A C11A C16A C15A 175.60(14) . . . . ?
C12A C11A C16A C9A 177.51(15) . . . . ?
N7A C11A C16A C9A -3.55(18) . . . . ?
N6A C9A C16A C15A -50.7(2) . . . . ?
C10A C9A C16A C15A -174.47(16) . . . . ?
C6A C9A C16A C15A 68.4(2) . . . . ?
N6A C9A C16A C11A 128.33(15) . . . . ?
C10A C9A C16A C11A 4.54(16) . . . . ?
C6A C9A C16A C11A -112.60(15) . . . . ?
C8A C7A C17A C18A 148.7(11) . . . . ?
C6A C7A C17A C18A -80.1(14) . . . . ?
C8A C7A C17A C22A -30.1(15) . . . . ?
C6A C7A C17A C22A 101.0(13) . . . . ?
C7A C17A C18A C19A -178.1(10) . . . . ?
C22A C17A C18A C19A 0.8(19) . . . . ?
C7A C17A C18A F1A 4.3(18) . . . . ?
C22A C17A C18A F1A -176.8(11) . . . . ?
C17A C18A C19A C20A -1.4(18) . . . . ?
F1A C18A C19A C20A 176.1(10) . . . . ?
C18A C19A C20A C21A 0.8(18) . . . . ?
C19A C20A C21A C22A 0(2) . . . . ?
C7A C17A C22A C21A 179.4(12) . . . . ?
C18A C17A C22A C21A 0(2) . . . . ?
C20A C21A C22A C17A -1(2) . . . . ?
C8A C7A C17' C18' 148.6(6) . . . . ?
C6A C7A C17' C18' -92.7(7) . . . . ?
C8A C7A C17' C22' -34.3(8) . . . . ?
C6A C7A C17' C22' 84.3(8) . . . . ?
C22' C17' C18' F1' -174.8(7) . . . . ?
C7A C17' C18' F1' 2.6(10) . . . . ?
C22' C17' C18' C19' 4.5(12) . . . . ?
C7A C17' C18' C19' -178.1(6) . . . . ?
F1' C18' C19' C20' 177.3(6) . . . . ?
C17' C18' C19' C20' -2.0(11) . . . . ?
C18' C19' C20' C21' -0.7(9) . . . . ?
C19' C20' C21' C22' 0.7(10) . . . . ?
C18' C17' C22' C21' -4.4(11) . . . . ?
C7A C17' C22' C21' 178.4(6) . . . . ?
C20' C21' C22' C17' 2.1(11) . . . . ?
