#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:09:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128636.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_7128636
loop_
_publ_author_name
'Sun, Xi-Shang'
'Chang, Xin'
'Shi, Li-Min'
'Wang, Zuo-Fei'
'Wei, Liang'
'Wang, Chun-Jiang'
_publ_section_title
;
 Palladium catalyzed cascade umpolung allylation/acetalation for the
 construction of quaternary 3-amino oxindoles.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7958
_journal_page_last               7961
_journal_paper_doi               10.1039/d1cc03075b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C15 H17 F3 N2 O2'
_chemical_formula_weight         314.30
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                83.076(3)
_cell_angle_beta                 83.623(3)
_cell_angle_gamma                89.078(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6836(12)
_cell_length_b                   9.4176(13)
_cell_length_c                   19.321(3)
_cell_measurement_reflns_used    4725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.31
_cell_volume                     1558.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20868
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.068
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.040
_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     495
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0620
_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)+(0.0763P)²+0.6887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4504
_reflns_number_total             7582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03075b2.cif
_cod_data_source_block           x_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128636.cif.
;
_cod_database_code               7128636
_shelx_shelxl_version_number     2016/4
_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   0.973
_shelx_estimated_absorpt_t_max   0.977
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
F1 F 0.6568(3) 0.0800(3) 1.13813(12) 0.1335(10) Uani 1 1 d . . . . .
H1 H 0.952(3) 0.221(3) 0.7714(15) 0.073(9) Uiso 1 1 d . . . . .
O1 O 0.6405(2) 0.54645(19) 0.91871(9) 0.0596(5) Uani 1 1 d . . . . .
N1 N 0.7821(2) 0.3931(2) 0.85251(10) 0.0497(5) Uani 1 1 d . . . . .
C1 C 0.8816(3) 0.1707(4) 0.80298(15) 0.0643(8) Uani 1 1 d . . . . .
F2 F 0.6542(3) 0.2976(3) 1.14745(10) 0.1199(9) Uani 1 1 d . . . . .
H2N H 0.556(3) 0.321(3) 1.0372(13) 0.046(7) Uiso 1 1 d . . . . .
H2 H 0.934(4) -0.032(4) 0.7781(19) 0.105(11) Uiso 1 1 d . . . . .
O2 O 0.8549(2) 0.3450(3) 1.01667(12) 0.0826(7) Uani 1 1 d . . . . .
N2 N 0.6009(2) 0.2591(2) 1.01436(9) 0.0428(4) Uani 1 1 d . . . . .
C2 C 0.8650(4) 0.0261(4) 0.80931(17) 0.0766(9) Uani 1 1 d . . . . .
C3 C 0.7578(4) -0.0453(4) 0.85957(17) 0.0744(9) Uani 1 1 d . . . . .
H3 H 0.747(3) -0.146(3) 0.8632(16) 0.082(10) Uiso 1 1 d . . . . .
F3 F 0.8665(2) 0.1871(3) 1.14199(10) 0.1061(7) Uani 1 1 d . . . . .
N3 N 0.2947(2) 0.1749(2) 0.35465(9) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.15330(18) -0.01101(17) 0.41754(9) 0.0510(4) Uani 1 1 d . . . . .
F5 F 0.1649(3) 0.0998(2) 0.64561(9) 0.1051(7) Uani 1 1 d . . . . .
C5 C 0.6779(2) 0.1757(3) 0.89891(11) 0.0446(5) Uani 1 1 d . . . . .
C4 C 0.6622(3) 0.0301(3) 0.90442(14) 0.0552(6) Uani 1 1 d . . . . .
H4 H 0.595(3) -0.016(3) 0.9379(14) 0.060(8) Uiso 1 1 d . . . . .
H4N H 0.056(2) 0.146(2) 0.5343(11) 0.036(6) Uiso 1 1 d . . . . .
F4 F 0.1375(2) 0.3219(2) 0.64510(9) 0.0999(7) Uani 1 1 d . . . . .
N4 N 0.09932(19) 0.2247(2) 0.51499(9) 0.0367(4) Uani 1 1 d . . . . .
O4 O 0.35813(17) 0.1434(2) 0.51563(10) 0.0614(5) Uani 1 1 d . . . . .
C6 C 0.5910(2) 0.2850(2) 0.93859(11) 0.0411(5) Uani 1 1 d . . . . .
F6 F 0.3615(2) 0.2288(2) 0.64443(9) 0.0918(6) Uani 1 1 d . . . . .
C7 C 0.6713(2) 0.4261(3) 0.90389(12) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.8870(4) 0.4978(4) 0.81243(18) 0.0688(8) Uani 1 1 d . . . . .
H8C H 0.897(4) 0.496(4) 0.765(2) 0.113(13) Uiso 1 1 d . . . . .
H8A H 0.852(3) 0.594(3) 0.8207(15) 0.071(9) Uiso 1 1 d . . . . .
H8B H 0.989(4) 0.488(4) 0.8272(17) 0.098(11) Uiso 1 1 d . . . . .
C9 C 0.4164(3) 0.2938(3) 0.92907(13) 0.0515(6) Uani 1 1 d D . . . .
H9B H 0.367(3) 0.364(3) 0.9569(14) 0.064(8) Uiso 1 1 d . . . . .
H9A H 0.376(3) 0.202(3) 0.9487(13) 0.052(7) Uiso 1 1 d . . . . .
C00I C 0.2961(2) 0.3245(2) 0.35252(11) 0.0422(5) Uani 1 1 d . . . . .
C00O C 0.7873(2) 0.2451(3) 0.84873(11) 0.0469(5) Uani 1 1 d . . . . .
C14 C 1.0122(3) 0.2998(6) 0.9966(2) 0.1272(18) Uani 1 1 d . . . . .
H14A H 1.010201 0.216586 0.972521 0.191 Uiso 1 1 calc R U . . .
H14B H 1.064471 0.277368 1.037841 0.191 Uiso 1 1 calc R U . . .
H14C H 1.066149 0.375524 0.966212 0.191 Uiso 1 1 calc R U . . .
C10A C 0.3833(10) 0.3438(8) 0.8556(3) 0.0574(18) Uani 0.674(11) 1 d D U P A 1
H10A H 0.427689 0.429312 0.833934 0.069 Uiso 0.674(11) 1 calc R U P A 1
C11A C 0.2976(6) 0.2761(10) 0.8210(3) 0.079(2) Uani 0.674(11) 1 d D U P A 1
H11A H 0.251630 0.190290 0.841287 0.095 Uiso 0.674(11) 1 calc R U P A 1
H11B H 0.281269 0.312595 0.775449 0.095 Uiso 0.674(11) 1 calc R U P A 1
C10B C 0.3829(18) 0.2827(14) 0.8534(6) 0.047(3) Uani 0.326(11) 1 d D U P A 2
H10B H 0.421544 0.206822 0.830030 0.057 Uiso 0.326(11) 1 calc R U P A 2
C11B C 0.2989(11) 0.3824(15) 0.8229(5) 0.064(3) Uani 0.326(11) 1 d D U P A 2
H11C H 0.260945 0.457743 0.846881 0.077 Uiso 0.326(11) 1 calc R U P A 2
H11D H 0.277063 0.378069 0.777179 0.077 Uiso 0.326(11) 1 calc R U P A 2
C13 C 0.7318(3) 0.2003(3) 1.11612(15) 0.0621(7) Uani 1 1 d . . . . .
C12 C 0.7498(3) 0.2313(3) 1.03664(12) 0.0496(6) Uani 1 1 d . . . . .
H12 H 0.808(3) 0.145(2) 1.0173(12) 0.045(6) Uiso 1 1 d . . . . .
C16 C 0.3688(3) 0.5661(3) 0.31783(14) 0.0618(7) Uani 1 1 d . . . . .
H16 H 0.427(3) 0.641(3) 0.2880(15) 0.076(9) Uiso 1 1 d . . . . .
C17 C 0.2551(3) 0.6109(3) 0.36585(14) 0.0580(7) Uani 1 1 d . . . . .
H17 H 0.241(3) 0.709(3) 0.3692(13) 0.062(8) Uiso 1 1 d . . . . .
C18 C 0.1599(3) 0.5107(3) 0.40838(12) 0.0470(5) Uani 1 1 d . . . . .
H18 H 0.076(3) 0.548(3) 0.4420(14) 0.064(8) Uiso 1 1 d . . . . .
C19 C 0.1805(2) 0.3685(2) 0.40151(10) 0.0379(5) Uani 1 1 d . . . . .
C20 C 0.0944(2) 0.2388(2) 0.43897(10) 0.0353(4) Uani 1 1 d . . . . .
C21 C 0.1817(2) 0.1161(2) 0.40431(11) 0.0397(5) Uani 1 1 d . . . . .
C22 C 0.4053(3) 0.0917(3) 0.31437(15) 0.0657(7) Uani 1 1 d . . . . .
H22A H 0.404122 0.122993 0.265272 0.099 Uiso 1 1 calc R U . . .
H22B H 0.377897 -0.007669 0.323704 0.099 Uiso 1 1 calc R U . . .
H22C H 0.507157 0.104592 0.327454 0.099 Uiso 1 1 calc R U . . .
C23 C -0.0771(2) 0.2363(3) 0.42580(12) 0.0430(5) Uani 1 1 d . . . . .
H23B H -0.132(3) 0.316(2) 0.4460(12) 0.044(6) Uiso 1 1 d . . . . .
H23A H -0.120(3) 0.147(3) 0.4530(13) 0.051(6) Uiso 1 1 d . . . . .
C24 C -0.1026(3) 0.2435(3) 0.35049(13) 0.0570(6) Uani 1 1 d . . . . .
H24 H -0.051944 0.175026 0.325349 0.068 Uiso 1 1 calc R U . . .
C25 C -0.1862(4) 0.3333(4) 0.31689(17) 0.0848(10) Uani 1 1 d . . . . .
H25A H -0.239442 0.404079 0.339553 0.102 Uiso 1 1 calc R U . . .
H25B H -0.194187 0.328215 0.269651 0.102 Uiso 1 1 calc R U . . .
C26 C 0.2464(2) 0.2414(3) 0.53898(12) 0.0428(5) Uani 1 1 d . . . . .
H26 H 0.279(2) 0.335(2) 0.5268(11) 0.036(6) Uiso 1 1 d . . . . .
C27 C 0.2268(3) 0.2225(3) 0.61847(13) 0.0548(6) Uani 1 1 d . . . . .
C28 C 0.5127(3) 0.1980(4) 0.49810(18) 0.0892(11) Uani 1 1 d . . . . .
H28A H 0.574483 0.131813 0.472691 0.134 Uiso 1 1 calc R U . . .
H28B H 0.557156 0.210041 0.540319 0.134 Uiso 1 1 calc R U . . .
H28C H 0.509737 0.288540 0.469544 0.134 Uiso 1 1 calc R U . . .
C15 C 0.3920(3) 0.4224(3) 0.30998(13) 0.0547(6) Uani 1 1 d . . . . .
H15 H 0.470(3) 0.393(3) 0.2741(14) 0.062(7) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C00O 110.93(18) . . ?
C7 N1 C8 123.1(2) . . ?
C00O N1 C8 125.7(2) . . ?
C2 C1 C00O 117.5(3) . . ?
C2 C1 H1 124.2(18) . . ?
C00O C1 H1 118.3(19) . . ?
C12 O2 C14 114.0(3) . . ?
C12 N2 C6 117.34(17) . . ?
C12 N2 H2N 109.4(16) . . ?
C6 N2 H2N 114.1(16) . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2 120(2) . . ?
C3 C2 H2 118(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 118.9(19) . . ?
C2 C3 H3 120.8(19) . . ?
C21 N3 C00I 110.84(17) . . ?
C21 N3 C22 123.8(2) . . ?
C00I N3 C22 125.16(19) . . ?
C4 C5 C00O 120.1(2) . . ?
C4 C5 C6 130.9(2) . . ?
C00O C5 C6 109.0(2) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7(17) . . ?
C3 C4 H4 120.6(17) . . ?
C26 N4 C20 116.91(16) . . ?
C26 N4 H4N 111.2(14) . . ?
C20 N4 H4N 110.1(14) . . ?
C26 O4 C28 115.7(2) . . ?
N2 C6 C5 112.83(18) . . ?
N2 C6 C9 106.44(16) . . ?
C5 C6 C9 113.7(2) . . ?
N2 C6 C7 112.88(18) . . ?
C5 C6 C7 101.82(16) . . ?
C9 C6 C7 109.28(19) . . ?
O1 C7 N1 125.3(2) . . ?
O1 C7 C6 126.6(2) . . ?
N1 C7 C6 108.1(2) . . ?
N1 C8 H8C 116(2) . . ?
N1 C8 H8A 110.0(17) . . ?
H8C C8 H8A 106(3) . . ?
N1 C8 H8B 111(2) . . ?
H8C C8 H8B 107(3) . . ?
H8A C8 H8B 106(3) . . ?
C6 C9 H9B 109.6(16) . . ?
C6 C9 H9A 104.7(14) . . ?
H9B C9 H9A 108(2) . . ?
C15 C00I C19 121.2(2) . . ?
C15 C00I N3 128.7(2) . . ?
C19 C00I N3 110.13(18) . . ?
C1 C00O C5 121.6(3) . . ?
C1 C00O N1 128.2(2) . . ?
C5 C00O N1 110.15(19) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C13 F1 105.3(3) . . ?
F2 C13 F3 106.8(2) . . ?
F1 C13 F3 106.2(2) . . ?
F2 C13 C12 113.7(2) . . ?
F1 C13 C12 112.0(2) . . ?
F3 C13 C12 112.4(2) . . ?
O2 C12 N2 113.9(2) . . ?
O2 C12 C13 108.5(2) . . ?
N2 C12 C13 108.38(19) . . ?
O2 C12 H12 103.7(12) . . ?
N2 C12 H12 115.0(12) . . ?
C13 C12 H12 107.0(12) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 115.9(17) . . ?
C15 C16 H16 122.1(17) . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 119.9(16) . . ?
C18 C17 H17 120.2(16) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 123.4(15) . . ?
C17 C18 H18 117.3(15) . . ?
C18 C19 C00I 120.3(2) . . ?
C18 C19 C20 130.75(19) . . ?
C00I C19 C20 108.92(18) . . ?
N4 C20 C19 112.57(17) . . ?
N4 C20 C23 107.45(15) . . ?
C19 C20 C23 113.50(17) . . ?
N4 C20 C21 112.63(16) . . ?
C19 C20 C21 101.66(15) . . ?
C23 C20 C21 109.03(17) . . ?
O3 C21 N3 125.3(2) . . ?
O3 C21 C20 126.25(18) . . ?
N3 C21 C20 108.43(18) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 114.37(18) . . ?
C24 C23 H23B 109.0(13) . . ?
C20 C23 H23B 109.6(13) . . ?
C24 C23 H23A 111.5(14) . . ?
C20 C23 H23A 105.5(13) . . ?
H23B C23 H23A 106.6(19) . . ?
C25 C24 C23 127.0(3) . . ?
C25 C24 H24 116.5 . . ?
C23 C24 H24 116.5 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O4 C26 N4 113.41(18) . . ?
O4 C26 C27 108.70(19) . . ?
N4 C26 C27 108.66(18) . . ?
O4 C26 H26 112.1(13) . . ?
N4 C26 H26 109.2(13) . . ?
C27 C26 H26 104.4(13) . . ?
F5 C27 F4 106.0(2) . . ?
F5 C27 F6 106.2(2) . . ?
F4 C27 F6 106.3(2) . . ?
F5 C27 C26 113.2(2) . . ?
F4 C27 C26 112.8(2) . . ?
F6 C27 C26 111.8(2) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C00I C15 C16 117.5(2) . . ?
C00I C15 H15 121.8(16) . . ?
C16 C15 H15 120.6(16) . . ?
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
F1 C13 1.317(3) . ?
O1 C7 1.221(3) . ?
N1 C7 1.364(3) . ?
N1 C00O 1.405(3) . ?
N1 C8 1.446(3) . ?
C1 C2 1.361(5) . ?
C1 C00O 1.383(3) . ?
C1 H1 0.91(3) . ?
F2 C13 1.298(3) . ?
O2 C12 1.408(3) . ?
O2 C14 1.449(4) . ?
N2 C12 1.418(3) . ?
N2 C6 1.467(3) . ?
N2 H2N 0.84(2) . ?
C2 C3 1.387(5) . ?
C2 H2 1.00(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.95(3) . ?
F3 C13 1.321(3) . ?
N3 C21 1.367(3) . ?
N3 C00I 1.404(3) . ?
N3 C22 1.449(3) . ?
O3 C21 1.217(3) . ?
F5 C27 1.308(3) . ?
C5 C4 1.371(4) . ?
C5 C00O 1.390(3) . ?
C5 C6 1.501(3) . ?
C4 H4 0.90(3) . ?
F4 C27 1.321(3) . ?
N4 C26 1.424(3) . ?
N4 C20 1.464(3) . ?
N4 H4N 0.86(2) . ?
O4 C26 1.404(3) . ?
O4 C28 1.435(3) . ?
C6 C9 1.547(3) . ?
C6 C7 1.553(3) . ?
F6 C27 1.328(3) . ?
C8 H8C 0.91(4) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.96(4) . ?
C9 C10A 1.497(7) . ?
C9 C10B 1.537(11) . ?
C9 H9B 0.97(3) . ?
C9 H9A 0.96(3) . ?
C00I C15 1.382(3) . ?
C00I C19 1.395(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 C12 1.519(4) . ?
C12 H12 1.04(2) . ?
C16 C17 1.375(4) . ?
C16 C15 1.389(4) . ?
C16 H16 0.96(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.94(3) . ?
C18 C19 1.369(3) . ?
C18 H18 1.01(3) . ?
C19 C20 1.507(3) . ?
C20 C23 1.539(3) . ?
C20 C21 1.550(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.489(3) . ?
C23 H23B 0.98(2) . ?
C23 H23A 0.99(2) . ?
C24 C25 1.271(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 C27 1.515(3) . ?
C26 H26 0.93(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15 H15 0.98(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
C00O C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C00O C5 C4 C3 0.4(4) . . . . ?
C6 C5 C4 C3 178.9(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C12 N2 C6 C5 48.0(3) . . . . ?
C12 N2 C6 C9 173.3(2) . . . . ?
C12 N2 C6 C7 -66.8(3) . . . . ?
C4 C5 C6 N2 59.0(3) . . . . ?
C00O C5 C6 N2 -122.5(2) . . . . ?
C4 C5 C6 C9 -62.4(3) . . . . ?
C00O C5 C6 C9 116.2(2) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C00O C5 C6 C7 -1.2(2) . . . . ?
C00O N1 C7 O1 -179.6(2) . . . . ?
C8 N1 C7 O1 5.3(4) . . . . ?
C00O N1 C7 C6 -0.6(2) . . . . ?
C8 N1 C7 C6 -175.7(2) . . . . ?
N2 C6 C7 O1 -58.7(3) . . . . ?
C5 C6 C7 O1 -179.9(2) . . . . ?
C9 C6 C7 O1 59.6(3) . . . . ?
N2 C6 C7 N1 122.3(2) . . . . ?
C5 C6 C7 N1 1.1(2) . . . . ?
C9 C6 C7 N1 -119.5(2) . . . . ?
C21 N3 C00I C15 179.9(2) . . . . ?
C22 N3 C00I C15 4.9(4) . . . . ?
C21 N3 C00I C19 -0.5(2) . . . . ?
C22 N3 C00I C19 -175.6(2) . . . . ?
C2 C1 C00O C5 -0.8(4) . . . . ?
C2 C1 C00O N1 -179.8(2) . . . . ?
C4 C5 C00O C1 0.6(4) . . . . ?
C6 C5 C00O C1 -178.2(2) . . . . ?
C4 C5 C00O N1 179.7(2) . . . . ?
C6 C5 C00O N1 1.0(2) . . . . ?
C7 N1 C00O C1 178.8(2) . . . . ?
C8 N1 C00O C1 -6.2(4) . . . . ?
C7 N1 C00O C5 -0.2(3) . . . . ?
C8 N1 C00O C5 174.7(2) . . . . ?
C14 O2 C12 N2 -142.2(3) . . . . ?
C14 O2 C12 C13 96.9(3) . . . . ?
C6 N2 C12 O2 61.9(3) . . . . ?
C6 N2 C12 C13 -177.2(2) . . . . ?
F2 C13 C12 O2 71.9(3) . . . . ?
F1 C13 C12 O2 -169.0(2) . . . . ?
F3 C13 C12 O2 -49.6(3) . . . . ?
F2 C13 C12 N2 -52.3(3) . . . . ?
F1 C13 C12 N2 66.9(3) . . . . ?
F3 C13 C12 N2 -173.7(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C00I 0.2(3) . . . . ?
C17 C18 C19 C20 -178.8(2) . . . . ?
C15 C00I C19 C18 0.0(3) . . . . ?
N3 C00I C19 C18 -179.62(19) . . . . ?
C15 C00I C19 C20 179.2(2) . . . . ?
N3 C00I C19 C20 -0.4(2) . . . . ?
C26 N4 C20 C19 -47.1(2) . . . . ?
C26 N4 C20 C23 -172.78(19) . . . . ?
C26 N4 C20 C21 67.1(2) . . . . ?
C18 C19 C20 N4 -59.1(3) . . . . ?
C00I C19 C20 N4 121.78(18) . . . . ?
C18 C19 C20 C23 63.2(3) . . . . ?
C00I C19 C20 C23 -115.9(2) . . . . ?
C18 C19 C20 C21 -179.9(2) . . . . ?
C00I C19 C20 C21 1.0(2) . . . . ?
C00I N3 C21 O3 179.7(2) . . . . ?
C22 N3 C21 O3 -5.2(4) . . . . ?
C00I N3 C21 C20 1.2(2) . . . . ?
C22 N3 C21 C20 176.3(2) . . . . ?
N4 C20 C21 O3 59.5(3) . . . . ?
C19 C20 C21 O3 -179.8(2) . . . . ?
C23 C20 C21 O3 -59.7(3) . . . . ?
N4 C20 C21 N3 -122.03(18) . . . . ?
C19 C20 C21 N3 -1.3(2) . . . . ?
C23 C20 C21 N3 118.80(18) . . . . ?
N4 C20 C23 C24 -177.6(2) . . . . ?
C19 C20 C23 C24 57.3(3) . . . . ?
C21 C20 C23 C24 -55.2(3) . . . . ?
C20 C23 C24 C25 -125.4(3) . . . . ?
C28 O4 C26 N4 142.7(2) . . . . ?
C28 O4 C26 C27 -96.4(3) . . . . ?
C20 N4 C26 O4 -58.8(3) . . . . ?
C20 N4 C26 C27 -179.81(19) . . . . ?
O4 C26 C27 F5 -67.2(3) . . . . ?
N4 C26 C27 F5 56.6(3) . . . . ?
O4 C26 C27 F4 172.4(2) . . . . ?
N4 C26 C27 F4 -63.8(3) . . . . ?
O4 C26 C27 F6 52.6(3) . . . . ?
N4 C26 C27 F6 176.4(2) . . . . ?
C19 C00I C15 C16 0.0(3) . . . . ?
N3 C00I C15 C16 179.5(2) . . . . ?
C17 C16 C15 C00I -0.1(4) . . . . ?
