# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_202012294
_database_code_depnum_ccdc_archive 'CCDC 2050077'
loop_
_audit_author_name
_audit_author_address
like
;zzu
China
;
_audit_update_record             
;
2020-12-12 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 F3 N2 O5'
_chemical_formula_sum            'C26 H25 F3 N2 O5'
_chemical_formula_weight         502.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2F3
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.1670(2)
_cell_length_b                   13.05385(18)
_cell_length_c                   19.7407(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4125(12)
_cell_angle_gamma                90
_cell_volume                     4924.52(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7810
_cell_measurement_theta_min      3.4150
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.064
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -22.00   0.50    3.50    --  -33.50 -37.00-120.00  160
  2  ω    -63.00 -37.00   0.50    3.50    --  -33.50 178.00 120.00   52
  3  ω     -1.00  25.00   0.50    3.50    --  -33.50  77.00-150.00   52
  4  ω    -60.00 -13.00   0.50    3.50    --  -33.50  77.00-150.00   94
  5  ω     14.00 106.00   0.50    3.50    --   36.47  37.00 150.00  184
  6  ω     80.00 106.00   0.50    3.50    --   36.47 178.00   0.00   52
  7  ω     62.00 102.00   0.50    3.50    --   36.47 178.00  90.00   80
  8  ω     71.00  98.00   0.50    3.50    --   36.47 178.00-180.00   54
  9  ω     57.00  82.00   0.50    3.50    --   36.47 178.00-120.00   50
 10  ω    -31.00  21.00   0.50    3.50    --   36.47 -57.00 -30.00  104
 11  ω     57.00 110.00   0.50    3.50    --   36.47 178.00 -30.00  106
 12  ω    129.00 178.00   0.50   15.00    --  108.00 111.00-180.00   98
 13  ω     77.00 128.00   0.50   15.00    --  108.00 -45.00  30.00  102
 14  ω     44.00  94.00   0.50   15.00    --  108.00 -94.00   0.00  100
 15  ω    103.00 128.00   0.50   15.00    --  108.00 -45.00 -90.00   50
 16  ω     72.00 132.00   0.50   15.00    --  108.00 -77.00 150.00  120
 17  ω     82.00 178.00   0.50   15.00    --  108.00  30.00-150.00  192
 18  ω     64.00 164.00   0.50   15.00    --  108.00  15.00 150.00  200
 19  ω     83.00 135.00   0.50   15.00    --  108.00  30.00 -60.00  104
 20  ω     38.00  84.00   0.50   15.00    --  108.00 -45.00 -90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439449000
_diffrn_orient_matrix_UB_12      0.0487659000
_diffrn_orient_matrix_UB_13      -0.0536654000
_diffrn_orient_matrix_UB_21      -0.0585740000
_diffrn_orient_matrix_UB_22      -0.0237789000
_diffrn_orient_matrix_UB_23      -0.0556687000
_diffrn_orient_matrix_UB_31      -0.0337012000
_diffrn_orient_matrix_UB_32      0.1047692000
_diffrn_orient_matrix_UB_33      0.0123274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6375
_reflns_number_total             8792
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.017
_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)+(0.0627P)²+0.8461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C11'(H11'), C12'(H12')
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25'(H25C,H25D)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'),
 C14'(H14'), C15'(H15'), C17'(H17'), C18'(H18'), C19'(H19'), C20'(H20'),
 C21'(H21')
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C9'(H9'A,H9'B,
 H9'C), C23'(H23D,H23E,H23F), C26'(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C -0.08456(12) 0.58752(18) 0.14900(14) 0.0561(6) Uani 1 1 d . . . . .
H1 H -0.0455 0.6300 0.1519 0.067 Uiso 1 1 calc R . . . .
C2 C -0.14832(13) 0.6223(2) 0.11899(15) 0.0660(7) Uani 1 1 d . . . . .
H2 H -0.1515 0.6878 0.1006 0.079 Uiso 1 1 calc R . . . .
C3 C -0.20685(12) 0.5606(2) 0.11629(14) 0.0632(7) Uani 1 1 d . . . . .
H3 H -0.2491 0.5856 0.0965 0.076 Uiso 1 1 calc R . . . .
C4 C -0.20390(11) 0.46252(19) 0.14238(13) 0.0551(6) Uani 1 1 d . . . . .
H4 H -0.2434 0.4210 0.1408 0.066 Uiso 1 1 calc R . . . .
C5 C -0.14010(10) 0.42823(17) 0.17101(11) 0.0439(5) Uani 1 1 d . . . . .
C6 C -0.08032(10) 0.48915(16) 0.17427(11) 0.0438(5) Uani 1 1 d . . . . .
C7 C -0.02271(10) 0.43249(16) 0.21608(11) 0.0421(4) Uani 1 1 d . . . . .
C8 C -0.05656(11) 0.32498(17) 0.22303(11) 0.0443(5) Uani 1 1 d . . . . .
C9 C -0.17583(13) 0.2513(2) 0.20706(15) 0.0671(7) Uani 1 1 d . . . . .
H9A H -0.2163 0.2784 0.2266 0.101 Uiso 1 1 calc GR . . . .
H9B H -0.1555 0.1981 0.2358 0.101 Uiso 1 1 calc GR . . . .
H9C H -0.1893 0.2238 0.1629 0.101 Uiso 1 1 calc GR . . . .
C10 C 0.05376(10) 0.42445(15) 0.19333(10) 0.0401(4) Uani 1 1 d . . . . .
C11 C 0.09480(10) 0.40195(16) 0.26328(10) 0.0421(4) Uani 1 1 d . . . . .
H11 H 0.0860 0.3308 0.2761 0.051 Uiso 1 1 calc R . . . .
C12 C 0.05903(11) 0.47324(17) 0.31161(11) 0.0467(5) Uani 1 1 d . . . . .
H12 H 0.0799 0.5416 0.3099 0.056 Uiso 1 1 calc R . . . .
C13 C 0.06463(14) 0.4361(2) 0.38371(13) 0.0620(6) Uani 1 1 d . . . . .
C14 C 0.07589(10) 0.52457(16) 0.16363(11) 0.0420(4) Uani 1 1 d . . . . .
H14 H 0.0727 0.5824 0.1907 0.050 Uiso 1 1 calc R . . . .
C15 C 0.09924(11) 0.53885(17) 0.10336(11) 0.0475(5) Uani 1 1 d . . . . .
H15 H 0.1025 0.4815 0.0758 0.057 Uiso 1 1 calc R . . . .
C16 C 0.12065(11) 0.63794(18) 0.07584(11) 0.0471(5) Uani 1 1 d . . . . .
C17 C 0.15296(14) 0.6400(2) 0.01539(13) 0.0618(6) Uani 1 1 d . . . . .
H17 H 0.1601 0.5792 -0.0076 0.074 Uiso 1 1 calc R . . . .
C18 C 0.17462(16) 0.7318(2) -0.01084(15) 0.0755(8) Uani 1 1 d . . . . .
H18 H 0.1974 0.7321 -0.0508 0.091 Uiso 1 1 calc R . . . .
C19 C 0.16277(16) 0.8225(2) 0.02163(16) 0.0732(8) Uani 1 1 d . . . . .
H19 H 0.1766 0.8842 0.0033 0.088 Uiso 1 1 calc R . . . .
C20 C 0.13045(15) 0.8217(2) 0.08125(15) 0.0668(7) Uani 1 1 d . . . . .
H20 H 0.1227 0.8829 0.1037 0.080 Uiso 1 1 calc R . . . .
C21 C 0.10954(13) 0.73042(19) 0.10775(12) 0.0558(6) Uani 1 1 d . . . . .
H21 H 0.0874 0.7307 0.1480 0.067 Uiso 1 1 calc R . . . .
C22 C 0.06493(11) 0.33751(16) 0.14399(11) 0.0451(5) Uani 1 1 d . . . . .
C23 C 0.01994(16) 0.2521(2) 0.04576(15) 0.0799(9) Uani 1 1 d . . . . .
H23A H -0.0232 0.2448 0.0180 0.120 Uiso 1 1 calc GR . . . .
H23B H 0.0325 0.1875 0.0665 0.120 Uiso 1 1 calc GR . . . .
H23C H 0.0562 0.2738 0.0180 0.120 Uiso 1 1 calc GR . . . .
C24 C 0.17333(11) 0.41956(17) 0.26691(11) 0.0471(5) Uani 1 1 d . . . . .
C25 C 0.28336(12) 0.3399(2) 0.29467(16) 0.0718(8) Uani 1 1 d . . . . .
H25A H 0.3010 0.4002 0.2729 0.086 Uiso 1 1 calc R . . . .
H25B H 0.3059 0.2801 0.2770 0.086 Uiso 1 1 calc R . . . .
C26 C 0.29925(14) 0.3465(2) 0.36925(16) 0.0768(8) Uani 1 1 d . . . . .
H26A H 0.3489 0.3529 0.3792 0.115 Uiso 1 1 calc GR . . . .
H26B H 0.2829 0.2857 0.3903 0.115 Uiso 1 1 calc GR . . . .
H26C H 0.2762 0.4053 0.3865 0.115 Uiso 1 1 calc GR . . . .
F1 F 0.03001(10) 0.49599(15) 0.42424(8) 0.0895(5) Uani 1 1 d . . . . .
F2 F 0.04040(10) 0.34151(14) 0.39105(8) 0.0824(5) Uani 1 1 d . . . . .
F3 F 0.13149(9) 0.43495(17) 0.40927(8) 0.0926(6) Uani 1 1 d . . . . .
N1 N -0.12506(9) 0.33247(14) 0.20094(10) 0.0484(4) Uani 1 1 d . . . . .
N2 N -0.01434(10) 0.47849(17) 0.28499(10) 0.0515(5) Uani 1 1 d D . . . .
H2A H -0.0272(14) 0.5400(14) 0.2828(14) 0.066(9) Uiso 1 1 d D . . . .
O1 O -0.02706(8) 0.24777(12) 0.24527(9) 0.0544(4) Uani 1 1 d . . . . .
O2 O 0.11717(9) 0.28793(15) 0.14499(10) 0.0765(6) Uani 1 1 d . . . . .
O3 O 0.01127(8) 0.32750(12) 0.09785(8) 0.0540(4) Uani 1 1 d . . . . .
O4 O 0.20025(8) 0.50159(13) 0.26152(10) 0.0655(5) Uani 1 1 d . . . . .
O5 O 0.20765(8) 0.33270(12) 0.27997(10) 0.0609(4) Uani 1 1 d . . . . .
C1' C 0.58177(12) 0.66307(18) 0.85890(13) 0.0560(6) Uani 1 1 d . . . . .
H1' H 0.5437 0.7052 0.8468 0.067 Uiso 1 1 calc R . . . .
C2' C 0.63975(14) 0.7011(2) 0.89737(15) 0.0674(7) Uani 1 1 d . . . . .
H2' H 0.6400 0.7689 0.9120 0.081 Uiso 1 1 calc R . . . .
C3' C 0.69705(14) 0.6397(2) 0.91415(16) 0.0745(8) Uani 1 1 d . . . . .
H3' H 0.7353 0.6667 0.9400 0.089 Uiso 1 1 calc R . . . .
C4' C 0.69864(13) 0.5386(2) 0.89324(15) 0.0675(7) Uani 1 1 d . . . . .
H4' H 0.7374 0.4973 0.9041 0.081 Uiso 1 1 calc R . . . .
C5' C 0.64024(11) 0.50129(18) 0.85551(12) 0.0511(5) Uani 1 1 d . . . . .
C6' C 0.58161(11) 0.56190(17) 0.83900(12) 0.0476(5) Uani 1 1 d . . . . .
C7' C 0.53147(11) 0.50137(17) 0.79176(11) 0.0456(5) Uani 1 1 d . . . . .
C8' C 0.56723(11) 0.39398(18) 0.79297(12) 0.0503(5) Uani 1 1 d . . . . .
C9' C 0.68415(14) 0.3235(2) 0.83267(15) 0.0673(7) Uani 1 1 d . . . . .
H9'A H 0.6649 0.2611 0.8135 0.101 Uiso 1 1 calc GR . . . .
H9'B H 0.6993 0.3127 0.8796 0.101 Uiso 1 1 calc GR . . . .
H9'C H 0.7233 0.3442 0.8084 0.101 Uiso 1 1 calc GR . . . .
C10' C 0.45167(10) 0.49194(16) 0.80560(11) 0.0450(5) Uani 1 1 d . . . . .
C11' C 0.41876(11) 0.46630(17) 0.73285(12) 0.0477(5) Uani 1 1 d . . . . .
H11' H 0.4277 0.3941 0.7231 0.057 Uiso 1 1 calc R . . . .
C12' C 0.46154(12) 0.53365(18) 0.68700(12) 0.0527(5) Uani 1 1 d . . . . .
H12' H 0.4399 0.6016 0.6826 0.063 Uiso 1 1 calc R . . . .
C13' C 0.46689(14) 0.4891(2) 0.61735(13) 0.0650(7) Uani 1 1 d . . . . .
C14' C 0.42458(10) 0.59182(17) 0.83104(12) 0.0470(5) Uani 1 1 d . . . . .
H14' H 0.4285 0.6486 0.8032 0.056 Uiso 1 1 calc R . . . .
C15' C 0.39566(11) 0.60733(18) 0.88898(12) 0.0503(5) Uani 1 1 d . . . . .
H15' H 0.3913 0.5513 0.9175 0.060 Uiso 1 1 calc R . . . .
C16' C 0.36993(11) 0.70708(18) 0.91147(12) 0.0504(5) Uani 1 1 d . . . . .
C17' C 0.35380(14) 0.7863(2) 0.86642(14) 0.0624(6) Uani 1 1 d . . . . .
H17' H 0.3574 0.7759 0.8202 0.075 Uiso 1 1 calc R . . . .
C18' C 0.33258(16) 0.8798(2) 0.88884(16) 0.0727(7) Uani 1 1 d . . . . .
H18' H 0.3210 0.9315 0.8576 0.087 Uiso 1 1 calc R . . . .
C19' C 0.32819(16) 0.8978(2) 0.95665(16) 0.0729(8) Uani 1 1 d . . . . .
H19' H 0.3156 0.9623 0.9717 0.087 Uiso 1 1 calc R . . . .
C20' C 0.34240(17) 0.8204(2) 1.00208(16) 0.0784(8) Uani 1 1 d . . . . .
H20' H 0.3389 0.8318 1.0482 0.094 Uiso 1 1 calc R . . . .
C21' C 0.36205(15) 0.7247(2) 0.97959(14) 0.0679(7) Uani 1 1 d . . . . .
H21' H 0.3700 0.6717 1.0107 0.081 Uiso 1 1 calc R . . . .
C22' C 0.43588(12) 0.40662(18) 0.85415(13) 0.0524(5) Uani 1 1 d . . . . .
C23' C 0.46507(18) 0.3324(3) 0.96112(17) 0.0968(12) Uani 1 1 d . . . . .
H23D H 0.4729 0.2635 0.9465 0.145 Uiso 1 1 calc GR . . . .
H23E H 0.4169 0.3403 0.9703 0.145 Uiso 1 1 calc GR . . . .
H23F H 0.4945 0.3463 1.0017 0.145 Uiso 1 1 calc GR . . . .
C24' C 0.34081(12) 0.48713(18) 0.71972(12) 0.0522(5) Uani 1 1 d . . . . .
C25' C 0.23062(14) 0.4098(3) 0.68889(17) 0.0782(9) Uani 1 1 d . . . . .
H25C H 0.2121 0.4682 0.7121 0.094 Uiso 1 1 calc R . . . .
H25D H 0.2072 0.3488 0.7035 0.094 Uiso 1 1 calc R . . . .
C26' C 0.21671(16) 0.4225(3) 0.61478(17) 0.0857(9) Uani 1 1 d . . . . .
H26D H 0.2359 0.3654 0.5919 0.129 Uiso 1 1 calc GR . . . .
H26E H 0.2380 0.4847 0.6007 0.129 Uiso 1 1 calc GR . . . .
H26F H 0.1671 0.4257 0.6036 0.129 Uiso 1 1 calc GR . . . .
F1' F 0.40249(9) 0.47738(15) 0.58583(9) 0.0882(5) Uani 1 1 d . . . . .
F2' F 0.50295(10) 0.54897(16) 0.57874(9) 0.0924(6) Uani 1 1 d . . . . .
F3' F 0.49613(10) 0.39653(14) 0.61770(9) 0.0842(5) Uani 1 1 d . . . . .
N1' N 0.63111(9) 0.40313(15) 0.82731(11) 0.0548(5) Uani 1 1 d . . . . .
N2' N 0.53107(10) 0.54331(18) 0.72242(11) 0.0556(5) Uani 1 1 d . . . . .
H2'A H 0.5455(13) 0.608(2) 0.7250(13) 0.058(8) Uiso 1 1 d . . . . .
O1' O 0.54233(9) 0.31553(13) 0.76789(9) 0.0634(5) Uani 1 1 d . . . . .
O2' O 0.38565(11) 0.35292(17) 0.84721(11) 0.0895(7) Uani 1 1 d . . . . .
O3' O 0.48159(8) 0.40350(14) 0.90809(9) 0.0592(4) Uani 1 1 d . . . . .
O4' O 0.31509(9) 0.57037(14) 0.71983(12) 0.0769(6) Uani 1 1 d . . . . .
O5' O 0.30573(8) 0.40121(13) 0.70690(10) 0.0646(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1 0.9300 . ?
C1 C2 1.393(3) . ?
C1 C6 1.378(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C5 C6 1.392(3) . ?
C5 N1 1.403(3) . ?
C6 C7 1.519(3) . ?
C7 C8 1.556(3) . ?
C7 C10 1.569(3) . ?
C7 N2 1.484(3) . ?
C8 N1 1.355(3) . ?
C8 O1 1.221(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 N1 1.450(3) . ?
C10 C11 1.563(3) . ?
C10 C14 1.507(3) . ?
C10 C22 1.521(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.532(3) . ?
C11 C24 1.519(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.500(3) . ?
C12 N2 1.465(3) . ?
C13 F1 1.332(3) . ?
C13 F2 1.331(3) . ?
C13 F3 1.341(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.316(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.474(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9300 . ?
C22 O2 1.191(3) . ?
C22 O3 1.327(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 O3 1.442(3) . ?
C24 O4 1.197(3) . ?
C24 O5 1.326(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.483(4) . ?
C25 O5 1.461(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N2 H2A 0.840(17) . ?
C1' H1' 0.9300 . ?
C1' C2' 1.389(4) . ?
C1' C6' 1.378(3) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.380(4) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.383(4) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.384(3) . ?
C5' C6' 1.392(3) . ?
C5' N1' 1.403(3) . ?
C6' C7' 1.510(3) . ?
C7' C8' 1.560(3) . ?
C7' C10' 1.579(3) . ?
C7' N2' 1.474(3) . ?
C8' N1' 1.358(3) . ?
C8' O1' 1.219(3) . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C9' N1' 1.452(3) . ?
C10' C11' 1.560(3) . ?
C10' C14' 1.504(3) . ?
C10' C22' 1.515(3) . ?
C11' H11' 0.9800 . ?
C11' C12' 1.542(3) . ?
C11' C24' 1.521(3) . ?
C12' H12' 0.9800 . ?
C12' C13' 1.504(4) . ?
C12' N2' 1.462(3) . ?
C13' F1' 1.348(3) . ?
C13' F2' 1.323(3) . ?
C13' F3' 1.332(3) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.324(3) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.473(3) . ?
C16' C17' 1.383(3) . ?
C16' C21' 1.384(4) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.371(4) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.368(4) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.365(4) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.387(4) . ?
C21' H21' 0.9300 . ?
C22' O2' 1.190(3) . ?
C22' O3' 1.326(3) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C23' O3' 1.452(3) . ?
C24' O4' 1.193(3) . ?
C24' O5' 1.322(3) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C25' C26' 1.476(4) . ?
C25' O5' 1.460(3) . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
N2' H2'A 0.88(3) . ?

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
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.9(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(2) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 N1 127.4(2) . . ?
C6 C5 N1 110.35(18) . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 C7 132.1(2) . . ?
C5 C6 C7 107.95(18) . . ?
C6 C7 C8 101.34(16) . . ?
C6 C7 C10 122.21(18) . . ?
C8 C7 C10 111.70(16) . . ?
N2 C7 C6 108.89(17) . . ?
N2 C7 C8 107.48(17) . . ?
N2 C7 C10 104.58(16) . . ?
N1 C8 C7 107.86(18) . . ?
O1 C8 C7 126.26(19) . . ?
O1 C8 N1 125.9(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
C11 C10 C7 100.22(16) . . ?
C14 C10 C7 110.52(16) . . ?
C14 C10 C11 111.66(16) . . ?
C14 C10 C22 109.89(17) . . ?
C22 C10 C7 114.42(16) . . ?
C22 C10 C11 109.83(16) . . ?
C10 C11 H11 108.7 . . ?
C12 C11 C10 102.54(16) . . ?
C12 C11 H11 108.7 . . ?
C24 C11 C10 116.27(17) . . ?
C24 C11 H11 108.7 . . ?
C24 C11 C12 111.59(17) . . ?
C11 C12 H12 109.2 . . ?
C13 C12 C11 113.07(19) . . ?
C13 C12 H12 109.2 . . ?
N2 C12 C11 105.56(17) . . ?
N2 C12 H12 109.2 . . ?
N2 C12 C13 110.63(19) . . ?
F1 C13 C12 112.2(2) . . ?
F1 C13 F3 106.7(2) . . ?
F2 C13 C12 113.8(2) . . ?
F2 C13 F1 106.6(2) . . ?
F2 C13 F3 106.3(2) . . ?
F3 C13 C12 110.9(2) . . ?
C10 C14 H14 116.6 . . ?
C15 C14 C10 126.9(2) . . ?
C15 C14 H14 116.6 . . ?
C14 C15 H15 117.2 . . ?
C14 C15 C16 125.6(2) . . ?
C16 C15 H15 117.2 . . ?
C17 C16 C15 119.3(2) . . ?
C21 C16 C15 122.7(2) . . ?
C21 C16 C17 118.0(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(2) . . ?
C20 C21 H21 119.2 . . ?
O2 C22 C10 123.6(2) . . ?
O2 C22 O3 124.3(2) . . ?
O3 C22 C10 111.92(17) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
O4 C24 C11 124.3(2) . . ?
O4 C24 O5 124.8(2) . . ?
O5 C24 C11 110.78(18) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O5 C25 H25A 109.9 . . ?
O5 C25 H25B 109.9 . . ?
O5 C25 C26 109.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 N1 C9 124.65(19) . . ?
C8 N1 C5 111.25(17) . . ?
C8 N1 C9 124.1(2) . . ?
C7 N2 H2A 109(2) . . ?
C12 N2 C7 110.07(17) . . ?
C12 N2 H2A 109(2) . . ?
C22 O3 C23 115.53(18) . . ?
C24 O5 C25 116.99(19) . . ?
C2' C1' H1' 120.6 . . ?
C6' C1' H1' 120.6 . . ?
C6' C1' C2' 118.9(2) . . ?
C1' C2' H2' 119.6 . . ?
C3' C2' C1' 120.8(3) . . ?
C3' C2' H2' 119.6 . . ?
C2' C3' H3' 119.4 . . ?
C2' C3' C4' 121.2(2) . . ?
C4' C3' H3' 119.4 . . ?
C3' C4' H4' 121.3 . . ?
C3' C4' C5' 117.4(2) . . ?
C5' C4' H4' 121.3 . . ?
C4' C5' C6' 122.0(2) . . ?
C4' C5' N1' 127.3(2) . . ?
C6' C5' N1' 110.6(2) . . ?
C1' C6' C5' 119.6(2) . . ?
C1' C6' C7' 131.7(2) . . ?
C5' C6' C7' 108.1(2) . . ?
C6' C7' C8' 101.71(17) . . ?
C6' C7' C10' 120.86(19) . . ?
C8' C7' C10' 110.96(17) . . ?
N2' C7' C6' 109.69(18) . . ?
N2' C7' C8' 108.59(19) . . ?
N2' C7' C10' 104.70(17) . . ?
N1' C8' C7' 107.85(19) . . ?
O1' C8' C7' 126.2(2) . . ?
O1' C8' N1' 125.9(2) . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
N1' C9' H9'A 109.5 . . ?
N1' C9' H9'B 109.5 . . ?
N1' C9' H9'C 109.5 . . ?
C11' C10' C7' 100.72(17) . . ?
C14' C10' C7' 110.74(17) . . ?
C14' C10' C11' 111.59(17) . . ?
C14' C10' C22' 109.58(19) . . ?
C22' C10' C7' 114.21(17) . . ?
C22' C10' C11' 109.78(18) . . ?
C10' C11' H11' 108.9 . . ?
C12' C11' C10' 102.85(17) . . ?
C12' C11' H11' 108.9 . . ?
C24' C11' C10' 116.17(19) . . ?
C24' C11' H11' 108.9 . . ?
C24' C11' C12' 110.96(18) . . ?
C11' C12' H12' 109.1 . . ?
C13' C12' C11' 113.1(2) . . ?
C13' C12' H12' 109.1 . . ?
N2' C12' C11' 105.95(18) . . ?
N2' C12' H12' 109.1 . . ?
N2' C12' C13' 110.3(2) . . ?
F1' C13' C12' 110.0(2) . . ?
F2' C13' C12' 111.9(2) . . ?
F2' C13' F1' 107.5(2) . . ?
F2' C13' F3' 107.5(2) . . ?
F3' C13' C12' 113.9(2) . . ?
F3' C13' F1' 105.7(2) . . ?
C10' C14' H14' 116.6 . . ?
C15' C14' C10' 126.8(2) . . ?
C15' C14' H14' 116.6 . . ?
C14' C15' H15' 117.7 . . ?
C14' C15' C16' 124.6(2) . . ?
C16' C15' H15' 117.7 . . ?
C17' C16' C15' 122.0(2) . . ?
C17' C16' C21' 117.7(2) . . ?
C21' C16' C15' 120.3(2) . . ?
C16' C17' H17' 119.5 . . ?
C18' C17' C16' 121.0(3) . . ?
C18' C17' H17' 119.5 . . ?
C17' C18' H18' 119.6 . . ?
C19' C18' C17' 120.8(3) . . ?
C19' C18' H18' 119.6 . . ?
C18' C19' H19' 120.3 . . ?
C20' C19' C18' 119.4(3) . . ?
C20' C19' H19' 120.3 . . ?
C19' C20' H20' 119.9 . . ?
C19' C20' C21' 120.1(3) . . ?
C21' C20' H20' 119.9 . . ?
C16' C21' C20' 120.9(3) . . ?
C16' C21' H21' 119.6 . . ?
C20' C21' H21' 119.6 . . ?
O2' C22' C10' 124.0(2) . . ?
O2' C22' O3' 123.6(2) . . ?
O3' C22' C10' 112.25(19) . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
O3' C23' H23D 109.5 . . ?
O3' C23' H23E 109.5 . . ?
O3' C23' H23F 109.5 . . ?
O4' C24' C11' 124.3(2) . . ?
O4' C24' O5' 124.7(2) . . ?
O5' C24' C11' 111.1(2) . . ?
H25C C25' H25D 108.1 . . ?
C26' C25' H25C 109.6 . . ?
C26' C25' H25D 109.6 . . ?
O5' C25' H25C 109.6 . . ?
O5' C25' H25D 109.6 . . ?
O5' C25' C26' 110.4(3) . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C5' N1' C9' 124.0(2) . . ?
C8' N1' C5' 111.02(19) . . ?
C8' N1' C9' 124.9(2) . . ?
C7' N2' H2'A 108.7(17) . . ?
C12' N2' C7' 110.58(18) . . ?
C12' N2' H2'A 112.3(17) . . ?
C22' O3' C23' 115.5(2) . . ?
C24' O5' C25' 117.3(2) . . ?

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
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C7 C8 -178.9(2) . . . . ?
C1 C6 C7 C10 -54.0(3) . . . . ?
C1 C6 C7 N2 68.0(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C1 C6 C7 -172.1(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 N1 179.4(2) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 173.3(2) . . . . ?
C4 C5 N1 C8 179.3(2) . . . . ?
C4 C5 N1 C9 -0.2(4) . . . . ?
C5 C6 C7 C8 10.0(2) . . . . ?
C5 C6 C7 C10 134.9(2) . . . . ?
C5 C6 C7 N2 -103.1(2) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C6 C5 N1 C8 -1.5(3) . . . . ?
C6 C5 N1 C9 179.0(2) . . . . ?
C6 C7 C8 N1 -11.0(2) . . . . ?
C6 C7 C8 O1 170.0(2) . . . . ?
C6 C7 C10 C11 158.00(19) . . . . ?
C6 C7 C10 C14 40.1(3) . . . . ?
C6 C7 C10 C22 -84.6(2) . . . . ?
C6 C7 N2 C12 -146.90(18) . . . . ?
C7 C8 N1 C5 8.2(2) . . . . ?
C7 C8 N1 C9 -172.3(2) . . . . ?
C7 C10 C11 C12 -40.55(19) . . . . ?
C7 C10 C11 C24 -162.57(17) . . . . ?
C7 C10 C14 C15 -124.9(2) . . . . ?
C7 C10 C22 O2 -143.0(2) . . . . ?
C7 C10 C22 O3 40.4(2) . . . . ?
C8 C7 C10 C11 -81.94(19) . . . . ?
C8 C7 C10 C14 160.15(17) . . . . ?
C8 C7 C10 C22 35.5(2) . . . . ?
C8 C7 N2 C12 104.1(2) . . . . ?
C10 C7 C8 N1 -142.63(18) . . . . ?
C10 C7 C8 O1 38.3(3) . . . . ?
C10 C7 N2 C12 -14.7(2) . . . . ?
C10 C11 C12 C13 154.16(19) . . . . ?
C10 C11 C12 N2 33.1(2) . . . . ?
C10 C11 C24 O4 65.7(3) . . . . ?
C10 C11 C24 O5 -117.2(2) . . . . ?
C10 C14 C15 C16 -179.85(19) . . . . ?
C10 C22 O3 C23 175.3(2) . . . . ?
C11 C10 C14 C15 124.4(2) . . . . ?
C11 C10 C22 O2 -31.2(3) . . . . ?
C11 C10 C22 O3 152.19(18) . . . . ?
C11 C12 C13 F1 -176.6(2) . . . . ?
C11 C12 C13 F2 -55.5(3) . . . . ?
C11 C12 C13 F3 64.3(3) . . . . ?
C11 C12 N2 C7 -11.6(2) . . . . ?
C11 C24 O5 C25 -171.4(2) . . . . ?
C12 C11 C24 O4 -51.4(3) . . . . ?
C12 C11 C24 O5 125.7(2) . . . . ?
C13 C12 N2 C7 -134.2(2) . . . . ?
C14 C10 C11 C12 76.5(2) . . . . ?
C14 C10 C11 C24 -45.5(2) . . . . ?
C14 C10 C22 O2 92.0(3) . . . . ?
C14 C10 C22 O3 -84.6(2) . . . . ?
C14 C15 C16 C17 171.4(2) . . . . ?
C14 C15 C16 C21 -8.9(4) . . . . ?
C15 C16 C17 C18 -178.9(2) . . . . ?
C15 C16 C21 C20 179.5(2) . . . . ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C21 C16 C17 C18 1.5(4) . . . . ?
C22 C10 C11 C12 -161.33(16) . . . . ?
C22 C10 C11 C24 76.7(2) . . . . ?
C22 C10 C14 C15 2.3(3) . . . . ?
C24 C11 C12 C13 -80.7(2) . . . . ?
C24 C11 C12 N2 158.23(18) . . . . ?
C26 C25 O5 C24 93.8(3) . . . . ?
N1 C5 C6 C1 -178.4(2) . . . . ?
N1 C5 C6 C7 -6.0(2) . . . . ?
N2 C7 C8 N1 103.21(19) . . . . ?
N2 C7 C8 O1 -75.9(3) . . . . ?
N2 C7 C10 C11 34.0(2) . . . . ?
N2 C7 C10 C14 -83.9(2) . . . . ?
N2 C7 C10 C22 151.42(18) . . . . ?
N2 C12 C13 F1 -58.4(3) . . . . ?
N2 C12 C13 F2 62.7(3) . . . . ?
N2 C12 C13 F3 -177.6(2) . . . . ?
O1 C8 N1 C5 -172.7(2) . . . . ?
O1 C8 N1 C9 6.8(4) . . . . ?
O2 C22 O3 C23 -1.3(4) . . . . ?
O4 C24 O5 C25 5.7(4) . . . . ?
C1' C2' C3' C4' 0.1(5) . . . . ?
C1' C6' C7' C8' 178.2(2) . . . . ?
C1' C6' C7' C10' -58.5(3) . . . . ?
C1' C6' C7' N2' 63.3(3) . . . . ?
C2' C1' C6' C5' -2.4(4) . . . . ?
C2' C1' C6' C7' -172.5(2) . . . . ?
C2' C3' C4' C5' -0.7(5) . . . . ?
C3' C4' C5' C6' -0.3(4) . . . . ?
C3' C4' C5' N1' 177.8(3) . . . . ?
C4' C5' C6' C1' 1.9(4) . . . . ?
C4' C5' C6' C7' 174.0(2) . . . . ?
C4' C5' N1' C8' -179.4(3) . . . . ?
C4' C5' N1' C9' -1.2(4) . . . . ?
C5' C6' C7' C8' 7.3(2) . . . . ?
C5' C6' C7' C10' 130.6(2) . . . . ?
C5' C6' C7' N2' -107.6(2) . . . . ?
C6' C1' C2' C3' 1.5(4) . . . . ?
C6' C5' N1' C8' -1.2(3) . . . . ?
C6' C5' N1' C9' 177.0(2) . . . . ?
C6' C7' C8' N1' -8.0(2) . . . . ?
C6' C7' C8' O1' 171.7(2) . . . . ?
C6' C7' C10' C11' 157.40(19) . . . . ?
C6' C7' C10' C14' 39.2(3) . . . . ?
C6' C7' C10' C22' -85.0(3) . . . . ?
C6' C7' N2' C12' -146.6(2) . . . . ?
C7' C8' N1' C5' 6.0(3) . . . . ?
C7' C8' N1' C9' -172.2(2) . . . . ?
C7' C10' C11' C12' -38.2(2) . . . . ?
C7' C10' C11' C24' -159.56(18) . . . . ?
C7' C10' C14' C15' -122.3(2) . . . . ?
C7' C10' C22' O2' -140.4(3) . . . . ?
C7' C10' C22' O3' 44.4(3) . . . . ?
C8' C7' C10' C11' -83.8(2) . . . . ?
C8' C7' C10' C14' 158.04(18) . . . . ?
C8' C7' C10' C22' 33.8(3) . . . . ?
C8' C7' N2' C12' 103.1(2) . . . . ?
C10' C7' C8' N1' -137.8(2) . . . . ?
C10' C7' C8' O1' 41.9(3) . . . . ?
C10' C7' N2' C12' -15.5(2) . . . . ?
C10' C11' C12' C13' 151.3(2) . . . . ?
C10' C11' C12' N2' 30.3(2) . . . . ?
C10' C11' C24' O4' 65.5(3) . . . . ?
C10' C11' C24' O5' -115.7(2) . . . . ?
C10' C14' C15' C16' 180.0(2) . . . . ?
C10' C22' O3' C23' 172.5(2) . . . . ?
C11' C10' C14' C15' 126.3(2) . . . . ?
C11' C10' C22' O2' -28.1(3) . . . . ?
C11' C10' C22' O3' 156.67(19) . . . . ?
C11' C12' C13' F1' 59.6(3) . . . . ?
C11' C12' C13' F2' 179.1(2) . . . . ?
C11' C12' C13' F3' -58.7(3) . . . . ?
C11' C12' N2' C7' -9.2(3) . . . . ?
C11' C24' O5' C25' -176.1(2) . . . . ?
C12' C11' C24' O4' -51.5(3) . . . . ?
C12' C11' C24' O5' 127.3(2) . . . . ?
C13' C12' N2' C7' -132.0(2) . . . . ?
C14' C10' C11' C12' 79.4(2) . . . . ?
C14' C10' C11' C24' -42.0(3) . . . . ?
C14' C10' C22' O2' 94.8(3) . . . . ?
C14' C10' C22' O3' -80.5(2) . . . . ?
C14' C15' C16' C17' 20.4(3) . . . . ?
C14' C15' C16' C21' -158.7(2) . . . . ?
C15' C16' C17' C18' -177.4(2) . . . . ?
C15' C16' C21' C20' 175.6(3) . . . . ?
C16' C17' C18' C19' 1.3(4) . . . . ?
C17' C16' C21' C20' -3.5(4) . . . . ?
C17' C18' C19' C20' -2.7(5) . . . . ?
C18' C19' C20' C21' 0.9(5) . . . . ?
C19' C20' C21' C16' 2.3(5) . . . . ?
C21' C16' C17' C18' 1.7(4) . . . . ?
C22' C10' C11' C12' -158.94(18) . . . . ?
C22' C10' C11' C24' 79.7(2) . . . . ?
C22' C10' C14' C15' 4.5(3) . . . . ?
C24' C11' C12' C13' -83.9(2) . . . . ?
C24' C11' C12' N2' 155.2(2) . . . . ?
C26' C25' O5' C24' 89.0(3) . . . . ?
N1' C5' C6' C1' -176.5(2) . . . . ?
N1' C5' C6' C7' -4.3(3) . . . . ?
N2' C7' C8' N1' 107.6(2) . . . . ?
N2' C7' C8' O1' -72.7(3) . . . . ?
N2' C7' C10' C11' 33.2(2) . . . . ?
N2' C7' C10' C14' -85.0(2) . . . . ?
N2' C7' C10' C22' 150.7(2) . . . . ?
N2' C12' C13' F1' 178.1(2) . . . . ?
N2' C12' C13' F2' -62.5(3) . . . . ?
N2' C12' C13' F3' 59.7(3) . . . . ?
O1' C8' N1' C5' -173.7(2) . . . . ?
O1' C8' N1' C9' 8.1(4) . . . . ?
O2' C22' O3' C23' -2.7(4) . . . . ?
O4' C24' O5' C25' 2.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.921
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_202012310a
_database_code_depnum_ccdc_archive 'CCDC 2057244'
loop_
_audit_author_name
_audit_author_address
like
;zzu
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H25 F3 N2 O5'
_chemical_formula_weight         502.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   15.2180(8)
_cell_length_b                   18.6769(8)
_cell_length_c                   10.1474(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.226(4)
_cell_angle_gamma                90
_cell_volume                     2883.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11695
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.747
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_full        67.066
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5131
_reflns_number_gt                3462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5131
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.80348(18) 0.41151(14) 0.9021(2) 0.0535(6) Uani 1 1 d . . . . .
H1 H 0.7797 0.3731 0.8552 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7916(2) 0.41755(17) 1.0377(3) 0.0661(8) Uani 1 1 d . . . . .
H2 H 0.7606 0.3824 1.0820 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8256(2) 0.47518(17) 1.1065(3) 0.0695(8) Uani 1 1 d . . . . .
H3 H 0.8151 0.4791 1.1961 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8750(2) 0.52736(16) 1.0459(3) 0.0634(7) Uani 1 1 d . . . . .
H4 H 0.8993 0.5655 1.0931 0.076 Uiso 1 1 calc R U . . .
C5 C 0.88641(17) 0.52003(13) 0.9115(2) 0.0494(6) Uani 1 1 d . . . . .
C6 C 0.85101(16) 0.46352(13) 0.8391(2) 0.0444(5) Uani 1 1 d . . . . .
C7 C 0.87044(15) 0.47685(12) 0.6938(2) 0.0414(5) Uani 1 1 d . . . . .
C8 C 0.93367(16) 0.54194(13) 0.7042(2) 0.0455(5) Uani 1 1 d . . . . .
C9 C 0.9807(2) 0.63014(15) 0.8741(3) 0.0649(7) Uani 1 1 d . . . . .
H9A H 1.0157 0.6481 0.8038 0.097 Uiso 1 1 calc R U . . .
H9B H 1.0181 0.6184 0.9483 0.097 Uiso 1 1 calc R U . . .
H9C H 0.9391 0.6660 0.8994 0.097 Uiso 1 1 calc R U . . .
C10 C 0.84762(16) 0.38294(13) 0.5358(2) 0.0472(5) Uani 1 1 d . . . . .
H10 H 0.8633 0.3912 0.4439 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8492(2) 0.30334(15) 0.5620(3) 0.0634(7) Uani 1 1 d . . . . .
C12 C 0.8749(2) 0.65703(14) 0.3185(3) 0.0579(7) Uani 1 1 d . . . . .
H12 H 0.9171 0.6340 0.3707 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9017(3) 0.70260(16) 0.2196(3) 0.0719(9) Uani 1 1 d . . . . .
H13 H 0.9613 0.7099 0.2065 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8411(3) 0.73680(18) 0.1411(3) 0.0859(11) Uani 1 1 d . . . . .
H14 H 0.8591 0.7672 0.0743 0.103 Uiso 1 1 calc R U . . .
C15 C 0.7540(3) 0.7261(2) 0.1616(4) 0.0946(12) Uani 1 1 d . . . . .
H15 H 0.7125 0.7494 0.1083 0.114 Uiso 1 1 calc R U . . .
C16 C 0.7259(3) 0.68060(18) 0.2614(3) 0.0785(9) Uani 1 1 d . . . . .
H16 H 0.6661 0.6741 0.2743 0.094 Uiso 1 1 calc R U . . .
C17 C 0.78689(19) 0.64488(13) 0.3417(2) 0.0534(6) Uani 1 1 d . . . . .
C18 C 0.75829(18) 0.59755(14) 0.4492(2) 0.0525(6) Uani 1 1 d . . . . .
H18 H 0.7045 0.6070 0.4872 0.063 Uiso 1 1 calc R U . . .
C19 C 0.80438(16) 0.54261(12) 0.4947(2) 0.0449(5) Uani 1 1 d . . . . .
H19 H 0.8559 0.5321 0.4510 0.054 Uiso 1 1 calc R U . . .
C20 C 0.78284(15) 0.49501(12) 0.6097(2) 0.0421(5) Uani 1 1 d . . . . .
C21 C 0.71290(17) 0.52499(14) 0.7006(2) 0.0507(6) Uani 1 1 d . . . . .
C22 C 0.6838(3) 0.6182(2) 0.8486(4) 0.0952(12) Uani 1 1 d . . . . .
H22A H 0.6830 0.5849 0.9207 0.143 Uiso 1 1 calc R U . . .
H22B H 0.6249 0.6258 0.8157 0.143 Uiso 1 1 calc R U . . .
H22C H 0.7083 0.6628 0.8785 0.143 Uiso 1 1 calc R U . . .
C23 C 0.75827(16) 0.41809(12) 0.5598(2) 0.0450(5) Uani 1 1 d . . . . .
H23 H 0.7291 0.3923 0.6307 0.054 Uiso 1 1 calc R U . . .
C24 C 0.69854(18) 0.41733(14) 0.4373(2) 0.0533(6) Uani 1 1 d . . . . .
C25 C 0.5579(2) 0.4494(2) 0.3488(4) 0.0866(11) Uani 1 1 d . . . . .
H25A H 0.4989 0.4523 0.3826 0.104 Uiso 1 1 calc R U . . .
H25B H 0.5623 0.4054 0.2986 0.104 Uiso 1 1 calc R U . . .
C26 C 0.5735(3) 0.5108(3) 0.2616(6) 0.131(2) Uani 1 1 d . . . . .
H26A H 0.5773 0.5538 0.3132 0.196 Uiso 1 1 calc R U . . .
H26B H 0.5258 0.5148 0.1986 0.196 Uiso 1 1 calc R U . . .
H26C H 0.6275 0.5038 0.2162 0.196 Uiso 1 1 calc R U . . .
F1 F 0.83549(17) 0.28600(10) 0.6864(2) 0.0954(7) Uani 1 1 d . . . . .
F2 F 0.92620(15) 0.27477(10) 0.5314(2) 0.0941(6) Uani 1 1 d . . . . .
F3 F 0.78866(16) 0.26908(10) 0.4896(3) 0.0990(7) Uani 1 1 d . . . . .
N1 N 0.93392(15) 0.56643(11) 0.8298(2) 0.0514(5) Uani 1 1 d . . . . .
N2 N 0.91198(14) 0.41913(11) 0.6214(2) 0.0462(5) Uani 1 1 d . . . . .
H2A H 0.952(2) 0.4372(16) 0.578(3) 0.058(8) Uiso 1 1 d . . . . .
O1 O 0.97696(13) 0.56577(10) 0.61506(17) 0.0580(5) Uani 1 1 d . . . . .
O2 O 0.71850(16) 0.39227(14) 0.33459(18) 0.0766(6) Uani 1 1 d . . . . .
O3 O 0.62144(13) 0.44763(14) 0.4593(2) 0.0757(6) Uani 1 1 d . . . . .
O4 O 0.64847(13) 0.49381(13) 0.7339(2) 0.0719(6) Uani 1 1 d . . . . .
O5 O 0.73709(14) 0.58939(10) 0.74432(18) 0.0632(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.377(3) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 N1 1.409(3) . ?
C6 C7 1.531(3) . ?
C7 N2 1.456(3) . ?
C7 C8 1.553(3) . ?
C7 C20 1.604(3) . ?
C8 O1 1.215(3) . ?
C8 N1 1.354(3) . ?
C9 N1 1.453(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N2 1.461(3) . ?
C10 C11 1.510(4) . ?
C10 C23 1.534(3) . ?
C10 H10 0.9800 . ?
C11 F1 1.325(4) . ?
C11 F3 1.329(4) . ?
C11 F2 1.331(4) . ?
C12 C17 1.383(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.477(4) . ?
C18 C19 1.321(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.508(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.530(3) . ?
C20 C23 1.566(3) . ?
C21 O4 1.195(3) . ?
C21 O5 1.331(3) . ?
C22 O5 1.450(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.524(3) . ?
C23 H23 0.9800 . ?
C24 O2 1.188(3) . ?
C24 O3 1.326(3) . ?
C25 O3 1.466(4) . ?
C25 C26 1.470(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N2 H2A 0.83(3) . ?

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
C6 C1 C2 118.7(2) . . ?
C6 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 N1 126.5(2) . . ?
C6 C5 N1 110.8(2) . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C7 132.6(2) . . ?
C5 C6 C7 107.8(2) . . ?
N2 C7 C6 117.41(19) . . ?
N2 C7 C8 109.81(18) . . ?
C6 C7 C8 101.16(18) . . ?
N2 C7 C20 104.66(17) . . ?
C6 C7 C20 111.81(18) . . ?
C8 C7 C20 112.20(18) . . ?
O1 C8 N1 125.9(2) . . ?
O1 C8 C7 125.5(2) . . ?
N1 C8 C7 108.56(19) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 110.1(2) . . ?
N2 C10 C23 107.03(18) . . ?
C11 C10 C23 113.8(2) . . ?
N2 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C23 C10 H10 108.6 . . ?
F1 C11 F3 106.7(3) . . ?
F1 C11 F2 106.3(3) . . ?
F3 C11 F2 106.3(2) . . ?
F1 C11 C10 114.0(2) . . ?
F3 C11 C10 111.6(3) . . ?
F2 C11 C10 111.4(3) . . ?
C17 C12 C13 121.7(3) . . ?
C17 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C12 C17 C16 117.2(3) . . ?
C12 C17 C18 121.7(2) . . ?
C16 C17 C18 121.1(3) . . ?
C19 C18 C17 124.1(2) . . ?
C19 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C18 C19 C20 127.3(2) . . ?
C18 C19 H19 116.4 . . ?
C20 C19 H19 116.4 . . ?
C19 C20 C21 114.60(19) . . ?
C19 C20 C23 110.20(18) . . ?
C21 C20 C23 111.49(19) . . ?
C19 C20 C7 110.13(18) . . ?
C21 C20 C7 109.73(18) . . ?
C23 C20 C7 99.68(17) . . ?
O4 C21 O5 124.7(2) . . ?
O4 C21 C20 125.3(2) . . ?
O5 C21 C20 109.9(2) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 112.44(19) . . ?
C24 C23 C20 114.0(2) . . ?
C10 C23 C20 103.75(19) . . ?
C24 C23 H23 108.8 . . ?
C10 C23 H23 108.8 . . ?
C20 C23 H23 108.8 . . ?
O2 C24 O3 124.0(3) . . ?
O2 C24 C23 124.1(3) . . ?
O3 C24 C23 111.9(2) . . ?
O3 C25 C26 111.5(3) . . ?
O3 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O3 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 N1 C5 110.8(2) . . ?
C8 N1 C9 124.0(2) . . ?
C5 N1 C9 125.2(2) . . ?
C7 N2 C10 110.46(19) . . ?
C7 N2 H2A 107(2) . . ?
C10 N2 H2A 111(2) . . ?
C24 O3 C25 116.9(2) . . ?
C21 O5 C22 115.0(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
C6 C1 C2 C3 1.1(5) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 N1 -180.0(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C1 C6 C7 -174.5(3) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
N1 C5 C6 C1 178.8(2) . . . . ?
C4 C5 C6 C7 175.2(3) . . . . ?
N1 C5 C6 C7 -5.0(3) . . . . ?
C1 C6 C7 N2 -56.4(4) . . . . ?
C5 C6 C7 N2 128.1(2) . . . . ?
C1 C6 C7 C8 -175.9(3) . . . . ?
C5 C6 C7 C8 8.6(2) . . . . ?
C1 C6 C7 C20 64.5(3) . . . . ?
C5 C6 C7 C20 -111.0(2) . . . . ?
N2 C7 C8 O1 44.2(3) . . . . ?
C6 C7 C8 O1 168.9(2) . . . . ?
C20 C7 C8 O1 -71.8(3) . . . . ?
N2 C7 C8 N1 -134.4(2) . . . . ?
C6 C7 C8 N1 -9.7(2) . . . . ?
C20 C7 C8 N1 109.6(2) . . . . ?
N2 C10 C11 F1 56.3(3) . . . . ?
C23 C10 C11 F1 -63.8(3) . . . . ?
N2 C10 C11 F3 177.3(2) . . . . ?
C23 C10 C11 F3 57.2(3) . . . . ?
N2 C10 C11 F2 -64.0(3) . . . . ?
C23 C10 C11 F2 175.9(2) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C13 C12 C17 C16 -0.1(4) . . . . ?
C13 C12 C17 C18 -178.6(2) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C12 C17 C18 C19 -28.9(4) . . . . ?
C16 C17 C18 C19 152.7(3) . . . . ?
C17 C18 C19 C20 175.5(2) . . . . ?
C18 C19 C20 C21 -15.6(4) . . . . ?
C18 C19 C20 C23 111.1(3) . . . . ?
C18 C19 C20 C7 -139.9(2) . . . . ?
N2 C7 C20 C19 -80.8(2) . . . . ?
C6 C7 C20 C19 151.04(19) . . . . ?
C8 C7 C20 C19 38.2(2) . . . . ?
N2 C7 C20 C21 152.11(19) . . . . ?
C6 C7 C20 C21 24.0(3) . . . . ?
C8 C7 C20 C21 -88.9(2) . . . . ?
N2 C7 C20 C23 35.0(2) . . . . ?
C6 C7 C20 C23 -93.1(2) . . . . ?
C8 C7 C20 C23 154.01(17) . . . . ?
C19 C20 C21 O4 128.2(3) . . . . ?
C23 C20 C21 O4 2.1(3) . . . . ?
C7 C20 C21 O4 -107.4(3) . . . . ?
C19 C20 C21 O5 -55.8(3) . . . . ?
C23 C20 C21 O5 178.11(19) . . . . ?
C7 C20 C21 O5 68.7(2) . . . . ?
N2 C10 C23 C24 149.0(2) . . . . ?
C11 C10 C23 C24 -89.1(3) . . . . ?
N2 C10 C23 C20 25.4(2) . . . . ?
C11 C10 C23 C20 147.3(2) . . . . ?
C19 C20 C23 C24 -42.7(3) . . . . ?
C21 C20 C23 C24 85.7(2) . . . . ?
C7 C20 C23 C24 -158.52(19) . . . . ?
C19 C20 C23 C10 79.9(2) . . . . ?
C21 C20 C23 C10 -151.71(19) . . . . ?
C7 C20 C23 C10 -35.9(2) . . . . ?
C10 C23 C24 O2 0.1(4) . . . . ?
C20 C23 C24 O2 117.9(3) . . . . ?
C10 C23 C24 O3 179.8(2) . . . . ?
C20 C23 C24 O3 -62.5(3) . . . . ?
O1 C8 N1 C5 -171.2(2) . . . . ?
C7 C8 N1 C5 7.4(3) . . . . ?
O1 C8 N1 C9 6.1(4) . . . . ?
C7 C8 N1 C9 -175.3(2) . . . . ?
C4 C5 N1 C8 178.2(3) . . . . ?
C6 C5 N1 C8 -1.6(3) . . . . ?
C4 C5 N1 C9 1.0(4) . . . . ?
C6 C5 N1 C9 -178.8(3) . . . . ?
C6 C7 N2 C10 103.6(2) . . . . ?
C8 C7 N2 C10 -141.65(19) . . . . ?
C20 C7 N2 C10 -21.0(2) . . . . ?
C11 C10 N2 C7 -126.6(2) . . . . ?
C23 C10 N2 C7 -2.5(3) . . . . ?
O2 C24 O3 C25 0.3(5) . . . . ?
C23 C24 O3 C25 -179.4(3) . . . . ?
C26 C25 O3 C24 -83.9(5) . . . . ?
O4 C21 O5 C22 6.1(4) . . . . ?
C20 C21 O5 C22 -170.0(2) . . . . ?

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
N2 H2A O1 0.83(3) 2.26(3) 2.977(3) 145(3) 3_766

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.055



