# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_38-cr-20250918d_auto
_database_code_depnum_ccdc_archive 'CCDC 2490587'
loop_
_audit_author_name
_audit_author_address
JH
;Nankai university
China
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H28 F N3 O2), 0.25(C4 H8 O2)'
_chemical_formula_sum            'C51 H58 F2 N6 O4.50'
_chemical_formula_weight         865.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOF
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2658(2)
_cell_length_b                   9.8221(2)
_cell_length_c                   25.9787(5)
_cell_angle_alpha                88.513(2)
_cell_angle_beta                 84.892(2)
_cell_angle_gamma                76.204(2)
_cell_volume                     2286.96(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18393
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9320
_cell_measurement_theta_min      3.3890
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.121a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49232
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.639
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  57.00   0.50    0.28    --   59.53 -94.00 -60.00   52
  2  ω     23.00  61.00   0.50    0.28    --   59.53 -94.00 120.00   76
  3  ω     25.00  68.00   0.50    0.28    --   59.53-125.00  30.00   86
  4  ω     36.00  61.00   0.50    0.28    --   59.53 -94.00-150.00   50
  5  ω    -98.00 -47.00   0.50    0.28    --  -60.09 -15.00  90.00  102
  6  ω    -78.00 -16.00   0.50    0.28    --  -60.09 125.00   0.00  124
  7  ω   -102.00 -58.00   0.50    0.28    --  -60.09 -15.00-150.00   88
  8  ω   -108.00 -41.00   0.50    0.28    --  -60.09 -15.00 150.00  134
  9  ω     27.00  63.00   0.50    0.28    --   72.75-125.00-150.00   72
 10  ω     70.00  97.00   0.50    0.28    --   72.75-125.00-150.00   54
 11  ω     33.00  60.00   0.50    0.28    --   72.75-125.00 120.00   54
 12  ω     73.00  98.00   0.50    0.28    --   72.75-125.00 120.00   50
 13  ω     46.00  97.00   0.50    0.28    --   72.75-125.00 -60.00  102
 14  ω    -94.00 -64.00   0.50    0.28    --  -74.18 -15.00-120.00   60
 15  ω   -124.00 -60.00   0.50    0.28    --  -77.91 -15.00 -60.00  128
 16  ω    -82.00 -57.00   0.50    0.28    --  -77.91 -15.00-150.00   50
 17  ω   -121.00 -95.00   0.50    0.28    --  -77.91 -15.00-150.00   52
 18  ω   -125.00 -94.00   0.50    0.28    --  -77.91 -15.00-180.00   62
 19  ω   -120.00 -62.00   0.50    0.28    --  -77.91 -15.00  60.00  116
 20  ω    -98.00 -60.00   0.50    0.28    --  -78.00 120.00 -91.19   76
 21  ω     55.00  80.00   0.50    0.28    --   78.98  15.00-150.00   50
 22  ω     70.00 123.00   0.50    0.28    --   78.98  15.00  30.00  106
 23  ω    101.00 126.00   0.50    0.28    --   78.98  15.00  90.00   50
 24  ω    100.00 125.00   0.50    0.28    --   78.98  15.00-150.00   50
 25  ω     67.00  93.00   0.50    0.28    --   78.98-111.00-150.00   52
 26  ω   -106.00 -80.00   0.50    0.28    --  -82.00 136.00 134.03   52
 27  ω    -64.00 -38.00   0.50    0.28    --  -82.00 129.00 146.90   52
 28  ω    -98.00 -71.00   0.50    0.28    --  -82.00 118.00  42.05   54
 29  ω    -97.00 -65.00   0.50    0.28    --  -82.00 117.00   7.57   64
 30  ω   -127.00-102.00   0.50    0.28    --  -82.00 -57.00  59.53   50
 31  ω    -61.00 -36.00   0.50    0.28    --  -82.00 130.00 157.66   50
 32  ω    -97.00 -65.00   0.50    0.28    --  -82.00 114.00 -65.63   64
 33  ω    -88.00 -36.00   0.50    0.28    --  -82.00 112.00 -93.52  104
 34  ω   -122.00 -97.00   0.50    0.28    --  -82.00 -36.00  52.32   50
 35  ω    -97.00 -71.00   0.50    0.28    --  -82.00 130.00 157.66   52
 36  ω    -67.00 -41.00   0.50    0.28    --  -82.00  70.00-117.00   52
 37  ω    -62.00 -36.00   0.50    0.28    --  -82.00 130.00-131.29   52
 38  ω    -97.00 -65.00   0.50    0.28    --  -82.00 114.00-146.62   64
 39  ω    -97.00 -69.00   0.50    0.28    --  -82.00 114.00 -47.58   56
 40  ω    -62.00 -36.00   0.50    0.28    --  -82.00 129.00-167.86   52
 41  ω    -97.00 -53.00   0.50    0.28    --  -82.00 115.00 128.42   88
 42  ω    -64.00 -39.00   0.50    0.28    --  -82.00 129.00-119.16   50
 43  ω    -97.00 -58.00   0.50    0.28    --  -82.00 114.00  28.75   78
 44  ω   -130.00-105.00   0.50    0.28    --  -82.00 -42.00 -43.69   50
 45  ω   -122.00 -96.00   0.50    0.28    --  -82.00 -57.00 132.24   52
 46  ω    -96.00 -54.00   0.50    0.28    --  -82.00 119.00 107.64   84
 47  ω   -129.00-103.00   0.50    0.28    --  -82.00 -40.00  31.05   52
 48  ω    -98.00 -73.00   0.50    0.28    --  -82.00 129.00-119.16   50
 49  ω    -85.00 -60.00   0.50    0.28    --  -82.00 124.00  63.56   50
 50  ω    -67.00 -36.00   0.50    0.28    --  -82.00 123.00-145.52   62
 51  ω    -71.00 -38.00   0.50    0.28    --  -82.00 129.00 -13.12   66
 52  ω    -95.00 -65.00   0.50    0.28    --  -82.00 114.00-119.57   60
 53  ω    -72.00 -38.00   0.50    0.28    --  -82.00 131.00 -97.56   68
 54  ω    -97.00 -47.00   0.50    0.28    --  -82.00 116.00-175.11  100
 55  ω    -64.00 -37.00   0.50    0.28    --  -82.00 123.00  69.70   54
 56  ω    -98.00 -63.00   0.50    0.28    --  -82.00 118.00 136.15   70
 57  ω   -126.00-100.00   0.50    0.28    --  -82.00 -60.00 110.20   52
 58  ω    -64.00 -37.00   0.50    0.28    --  -82.00 130.00-141.24   54
 59  ω    -97.00 -71.00   0.50    0.28    --  -82.00 115.00 -16.54   52
 60  ω    -72.00 -35.00   0.50    0.28    --  -82.00 120.00 -20.31   74
 61  ω    -64.00 -39.00   0.50    0.28    --  -82.00 112.00-112.93   50
 62  ω   -127.00-102.00   0.50    0.28    --  -82.00 -57.00 -13.81   50
 63  ω    -62.00 -37.00   0.50    0.28    --  -82.00 129.00  -6.51   50
 64  ω    -63.00 -37.00   0.50    0.28    --  -82.00 129.00  41.28   52
 65  ω    -82.00 -41.00   0.50    0.28    --  -82.00  95.00 -61.80   82
 66  ω    -68.00 -40.00   0.50    0.28    --  -82.00 117.00 -37.43   56
 67  ω   -124.00 -98.00   0.50    0.28    --  -82.00 -44.00 155.71   52
 68  ω    -83.00 -37.00   0.50    0.28    --  -82.00 128.00 -37.72   92
 69  ω    -71.00 -46.00   0.50    0.28    --  -82.00 102.00 176.47   50
 70  ω    -92.00 -67.00   0.50    0.28    --  -82.00 106.00-130.92   50
 71  ω    -87.00 -61.00   0.50    0.28    --  -82.00 108.00  94.25   52
 72  ω    -97.00 -63.00   0.50    0.28    --  -82.00 125.00 -61.19   68
 73  ω    -76.00 -35.00   0.50    0.28    --  -82.00 122.00  88.74   82
 74  ω    -61.00 -36.00   0.50    0.28    --  -82.00 116.00 -67.03   50
 75  ω    -97.00 -51.00   0.50    0.28    --  -82.00 118.00  55.56   92
 76  ω    -64.00 -39.00   0.50    0.28    --  -82.00 118.00  28.08   50
 77  ω    -74.00 -37.00   0.50    0.28    --  -82.00 136.00 134.03   74
 78  ω    -67.00 -40.00   0.50    0.28    --  -82.00 124.00 -53.06   54
 79  ω    -61.00 -36.00   0.50    0.28    --  -82.00 131.00  96.56   50
 80  ω    -97.00 -71.00   0.50    0.28    --  -82.00 114.00  95.79   52
 81  ω     49.00  78.00   0.50    0.28    --   82.25-100.00-111.96   58
 82  ω     42.00  67.00   0.50    0.28    --   82.25 -95.00  73.97   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1227515000
_diffrn_orient_matrix_UB_12      -0.0312480000
_diffrn_orient_matrix_UB_13      0.0392920000
_diffrn_orient_matrix_UB_21      0.0028700000
_diffrn_orient_matrix_UB_22      -0.1347017000
_diffrn_orient_matrix_UB_23      -0.0295633000
_diffrn_orient_matrix_UB_31      0.1202023000
_diffrn_orient_matrix_UB_32      -0.0834503000
_diffrn_orient_matrix_UB_33      0.0335703000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 38-CR-20250918D.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7908
_reflns_number_total             9164
_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 1.171.44.121a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.121a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.121a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.105
_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)+(0.1124P)²+2.5094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C52
 1.22 with sigma of 0.01
 O6-C52
 1.4 with sigma of 0.01
 O6-C53
 1.45 with sigma of 0.01
 C51-C52
 1.5 with sigma of 0.01
 C53-C54
 1.54 with sigma of 0.01
 F2-C39 \\sim F2A-C39
 with sigma of 0.01
 C37A-C36 \\sim C37-C36
 with sigma of 0.01
 C38-C37 \\sim C38A-C37A
 with sigma of 0.01
 C39-C38 \\sim C39-C38A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C37A \\sim C38A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C51 \\sim C52 \\sim C53 \\sim C54 \\sim O5 \\sim O6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C50A) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(N5A)=Sof(H5A)=Sof(N6A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=1-FVAR(1)
 Sof(N5)=Sof(H5)=Sof(N6)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(H45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=
 Sof(H50)=FVAR(1)
 Sof(F1A)=Sof(H14A)=1-FVAR(2)
 Sof(F1)=Sof(H14)=FVAR(2)
 Sof(F2A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H39A)=1-FVAR(3)
 Sof(F2)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38C)=Sof(H38D)=Sof(H39)=
 FVAR(3)
 Fixed Sof: O5(0.25) O6(0.25) C51(0.25) H51A(0.25) H51B(0.25) H51C(0.25)
 C52(0.25) C53(0.25) H53A(0.25) H53B(0.25) C54(0.25) H54A(0.25) H54B(0.25)
 H54C(0.25)
5.a Ternary CH refined with riding coordinates:
 C39(H39A), C39(H39), C14(H14A), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C37(H37C,H37D), C38A(H38A,H38B), C38(H38C,H38D), C40(H40A,
 H40B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C53(H53A,H53B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N5A(H5A), C32(H32), C33(H33), C34(H34), C35(H35), C43A(H43A),
 C43(H43), C44(H44), C44A(H44A), C45A(H45A), C45(H45), C48A(H48A), C48(H48),
 C49A(H49A), C49(H49), C50A(H50A), C50(H50), N1(H1), N2(H2), C7(H7), C8(H8),
 C9(H9), C10(H10), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C51(H51A,H51B,H51C), C54(H54A,H54B,
 H54C)
;
_atom_sites_solution_hydrogens   geom
_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
F2A F 0.700(2) 0.8005(18) 0.7269(6) 0.131(8) Uani 0.186(5) 1 d D U P A 2
F2 F 0.9001(4) 0.7647(3) 0.72807(10) 0.0661(9) Uani 0.814(5) 1 d D U P A 1
O3 O 0.4729(2) 1.03746(19) 0.90776(8) 0.0361(4) Uani 1 1 d . . . . .
O4 O 0.6721(3) 0.6346(3) 0.64106(10) 0.0592(7) Uani 1 1 d . . . . .
N4 N 0.6983(2) 1.0690(2) 0.87366(9) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.795361 1.037886 0.874485 0.040 Uiso 1 1 calc R U . . .
N5 N 0.9077(8) 0.5820(9) 0.6205(3) 0.0472(17) Uani 0.539(4) 1 d . . P B 1
H5 H 0.995275 0.546584 0.632161 0.057 Uiso 0.539(4) 1 calc R U P B 1
N5A N 0.9330(10) 0.6385(8) 0.6218(3) 0.0381(16) Uani 0.461(4) 1 d . . P B 2
H5A H 1.018153 0.620145 0.636126 0.046 Uiso 0.461(4) 1 calc R U P B 2
N6 N 1.1745(7) 0.5666(10) 0.5670(2) 0.077(2) Uani 0.539(4) 1 d . U P B 1
N6A N 1.1925(7) 0.6847(9) 0.5786(3) 0.0577(18) Uani 0.461(4) 1 d . U P B 2
C26 C 0.5498(3) 1.1641(3) 0.80137(12) 0.0391(6) Uani 1 1 d . . . . .
H26A H 0.609334 1.087602 0.779516 0.059 Uiso 1 1 calc R U . . .
H26B H 0.517120 1.247693 0.780029 0.059 Uiso 1 1 calc R U . . .
H26C H 0.462382 1.136038 0.818168 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5561(4) 1.3163(3) 0.87708(12) 0.0433(7) Uani 1 1 d . . . . .
H27A H 0.466030 1.291547 0.893217 0.065 Uiso 1 1 calc R U . . .
H27B H 0.527773 1.401703 0.856308 0.065 Uiso 1 1 calc R U . . .
H27C H 0.617725 1.332487 0.903988 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7832(3) 1.2347(3) 0.81598(13) 0.0426(7) Uani 1 1 d . . . . .
H28A H 0.844375 1.255902 0.842196 0.064 Uiso 1 1 calc R U . . .
H28B H 0.753634 1.316954 0.793724 0.064 Uiso 1 1 calc R U . . .
H28C H 0.841018 1.155504 0.794997 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6442(3) 1.1970(3) 0.84248(11) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.6103(3) 0.9973(3) 0.90065(10) 0.0309(5) Uani 1 1 d . . . . .
C31 C 0.6876(3) 0.8568(3) 0.92193(10) 0.0303(5) Uani 1 1 d . . . . .
C32 C 0.6845(3) 0.8395(3) 0.97500(10) 0.0319(6) Uani 1 1 d . . . . .
H32 H 0.642836 0.917417 0.996949 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7422(3) 0.7083(3) 0.99643(10) 0.0331(6) Uani 1 1 d . . . . .
H33 H 0.740192 0.696555 1.032877 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8022(3) 0.5959(3) 0.96427(11) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.842267 0.506317 0.978630 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8044(3) 0.6127(3) 0.91122(11) 0.0387(6) Uani 1 1 d . . . . .
H35 H 0.844860 0.534058 0.889474 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7478(3) 0.7440(3) 0.88909(11) 0.0369(6) Uani 1 1 d D . . . .
C37A C 0.7137(13) 0.7277(16) 0.8317(3) 0.027(3) Uani 0.186(5) 1 d D U P A 2
H37A H 0.682758 0.638828 0.828182 0.032 Uiso 0.186(5) 1 calc R U P A 2
H37B H 0.630368 0.805851 0.822760 0.032 Uiso 0.186(5) 1 calc R U P A 2
C37 C 0.7581(5) 0.7720(4) 0.83111(13) 0.0377(9) Uani 0.814(5) 1 d D U P A 1
H37C H 0.660738 0.829269 0.821728 0.045 Uiso 0.814(5) 1 calc R U P A 1
H37D H 0.833338 0.827687 0.822748 0.045 Uiso 0.814(5) 1 calc R U P A 1
C38A C 0.8500(12) 0.7275(13) 0.7946(4) 0.024(2) Uani 0.186(5) 1 d D U P A 2
H38A H 0.939001 0.658856 0.805367 0.029 Uiso 0.186(5) 1 calc R U P A 2
H38B H 0.871338 0.821668 0.791907 0.029 Uiso 0.186(5) 1 calc R U P A 2
C38 C 0.7994(4) 0.6417(4) 0.79876(13) 0.0383(8) Uani 0.814(5) 1 d D U P A 1
H38C H 0.726341 0.583806 0.807155 0.046 Uiso 0.814(5) 1 calc R U P A 1
H38D H 0.899210 0.585712 0.806274 0.046 Uiso 0.814(5) 1 calc R U P A 1
C39 C 0.8006(4) 0.6830(4) 0.74128(14) 0.0602(10) Uani 1 1 d D . . . .
H39A H 0.718036 0.648091 0.760526 0.072 Uiso 0.186(5) 1 calc R U P A 2
H39 H 0.698611 0.739601 0.735037 0.072 Uiso 0.814(5) 1 calc R U P A 1
C40 C 0.8336(4) 0.5626(4) 0.70809(13) 0.0534(9) Uani 1 1 d . . . . .
H40A H 0.773689 0.496129 0.721305 0.064 Uiso 1 1 calc R U . . .
H40B H 0.940313 0.514571 0.708590 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8001(4) 0.6034(4) 0.65340(13) 0.0533(8) Uani 1 1 d . . . . .
C42 C 0.9087(8) 0.6068(9) 0.5670(3) 0.0558(17) Uani 0.539(4) 1 d . U P B 1
C42A C 0.9323(8) 0.6983(9) 0.5714(3) 0.0468(17) Uani 0.461(4) 1 d . U P B 2
C43A C 0.8086(9) 0.7362(11) 0.5443(3) 0.057(2) Uani 0.461(4) 1 d . U P B 2
H43A H 0.715021 0.724106 0.559159 0.069 Uiso 0.461(4) 1 calc R U P B 2
C43 C 0.7825(9) 0.6392(11) 0.5401(3) 0.065(2) Uani 0.539(4) 1 d . U P B 1
H43 H 0.686994 0.645175 0.557816 0.078 Uiso 0.539(4) 1 calc R U P B 1
C44 C 0.7960(9) 0.6635(11) 0.4862(3) 0.077(2) Uani 0.539(4) 1 d . U P B 1
H44 H 0.708872 0.682346 0.468016 0.092 Uiso 0.539(4) 1 calc R U P B 1
C44A C 0.8206(11) 0.7935(13) 0.4939(3) 0.076(3) Uani 0.461(4) 1 d . U P B 2
H44A H 0.735303 0.817205 0.474800 0.092 Uiso 0.461(4) 1 calc R U P B 2
C45A C 0.9551(12) 0.8153(12) 0.4723(4) 0.079(3) Uani 0.461(4) 1 d . U P B 2
H45A H 0.960825 0.855666 0.438804 0.095 Uiso 0.461(4) 1 calc R U P B 2
C45 C 0.9304(9) 0.6606(10) 0.4596(3) 0.078(3) Uani 0.539(4) 1 d . U P B 1
H45 H 0.935666 0.682221 0.423694 0.094 Uiso 0.539(4) 1 calc R U P B 1
C46A C 1.0834(10) 0.7781(11) 0.4995(3) 0.069(2) Uani 0.461(4) 1 d . U P B 2
C46 C 1.0609(9) 0.6253(10) 0.4856(3) 0.073(2) Uani 0.539(4) 1 d . U P B 1
C47 C 1.0509(8) 0.6004(10) 0.5397(3) 0.066(2) Uani 0.539(4) 1 d . U P B 1
C47A C 1.0727(9) 0.7216(10) 0.5498(3) 0.056(2) Uani 0.461(4) 1 d . U P B 2
C48A C 1.3222(10) 0.7045(12) 0.5574(3) 0.071(3) Uani 0.461(4) 1 d . U P B 2
H48A H 1.405726 0.679084 0.577326 0.085 Uiso 0.461(4) 1 calc R U P B 2
C48 C 1.3048(9) 0.5600(12) 0.5418(3) 0.084(3) Uani 0.539(4) 1 d . U P B 1
H48 H 1.390394 0.538037 0.560828 0.101 Uiso 0.539(4) 1 calc R U P B 1
C49A C 1.3450(12) 0.7595(13) 0.5083(4) 0.083(3) Uani 0.461(4) 1 d . U P B 2
H49A H 1.440442 0.771197 0.495315 0.099 Uiso 0.461(4) 1 calc R U P B 2
C49 C 1.3260(10) 0.5835(12) 0.4881(3) 0.091(3) Uani 0.539(4) 1 d . U P B 1
H49 H 1.423481 0.574291 0.471588 0.109 Uiso 0.539(4) 1 calc R U P B 1
C50A C 1.2248(12) 0.7961(12) 0.4795(4) 0.083(3) Uani 0.461(4) 1 d . U P B 2
H50A H 1.236391 0.833919 0.445729 0.100 Uiso 0.461(4) 1 calc R U P B 2
C50 C 1.2056(9) 0.6193(11) 0.4607(3) 0.085(3) Uani 0.539(4) 1 d . U P B 1
H50 H 1.217242 0.640429 0.424929 0.101 Uiso 0.539(4) 1 calc R U P B 1
F1 F 0.4470(3) 0.5997(2) 0.76871(9) 0.0540(9) Uani 0.803(7) 1 d . . P C 1
F1A F 0.2804(17) 0.6281(13) 0.7806(4) 0.077(5) Uani 0.197(7) 1 d . . P C 2
O1 O 0.0102(2) 0.9171(2) 0.87417(9) 0.0401(5) Uani 1 1 d . . . . .
O2 O 0.1910(2) 0.5045(2) 0.68546(9) 0.0471(5) Uani 1 1 d . . . . .
N1 N 0.2297(2) 0.8971(2) 0.91016(8) 0.0282(5) Uani 1 1 d . . . . .
H1 H 0.307981 0.932882 0.910812 0.034 Uiso 1 1 calc R U . . .
N2 N 0.4409(3) 0.4516(3) 0.66353(9) 0.0413(6) Uani 1 1 d . . . . .
H2 H 0.519183 0.488037 0.659158 0.050 Uiso 1 1 calc R U . . .
N3 N 0.7167(3) 0.2860(3) 0.66913(10) 0.0526(7) Uani 1 1 d . . . . .
C1 C 0.2080(3) 0.6519(3) 0.91036(11) 0.0368(6) Uani 1 1 d . . . . .
H1A H 0.112292 0.677055 0.894981 0.055 Uiso 1 1 calc R U . . .
H1B H 0.212208 0.568127 0.932031 0.055 Uiso 1 1 calc R U . . .
H1C H 0.289579 0.632784 0.882859 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0943(3) 0.8131(3) 0.98486(12) 0.0377(6) Uani 1 1 d . . . . .
H2A H 0.109178 0.889344 1.005841 0.057 Uiso 1 1 calc R U . . .
H2B H 0.089807 0.731660 1.006999 0.057 Uiso 1 1 calc R U . . .
H2C H 0.000618 0.844170 0.968458 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3696(3) 0.7319(3) 0.96841(11) 0.0351(6) Uani 1 1 d . . . . .
H3A H 0.452385 0.705890 0.941561 0.053 Uiso 1 1 calc R U . . .
H3B H 0.368466 0.652026 0.991697 0.053 Uiso 1 1 calc R U . . .
H3C H 0.382495 0.811329 0.988128 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2234(3) 0.7731(3) 0.94340(10) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.1243(3) 0.9581(3) 0.87923(10) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.1498(3) 1.0846(3) 0.84934(10) 0.0279(5) Uani 1 1 d . . . . .
C7 C 0.1402(3) 1.2070(3) 0.87632(10) 0.0308(5) Uani 1 1 d . . . . .
H7 H 0.129112 1.206149 0.913022 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1467(3) 1.3311(3) 0.84996(12) 0.0369(6) Uani 1 1 d . . . . .
H8 H 0.139922 1.414887 0.868451 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1632(3) 1.3306(3) 0.79652(12) 0.0397(7) Uani 1 1 d . . . . .
H9 H 0.166514 1.414731 0.778082 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1749(3) 1.2080(3) 0.76991(11) 0.0372(6) Uani 1 1 d . . . . .
H10 H 0.188139 1.209118 0.733229 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1679(3) 1.0829(3) 0.79531(10) 0.0318(5) Uani 1 1 d . . . . .
C12 C 0.1811(3) 0.9501(3) 0.76533(12) 0.0413(7) Uani 1 1 d . . . . .
H12A H 0.171063 0.974379 0.728389 0.050 Uiso 1 1 calc R U . . .
H12B H 0.097748 0.907355 0.777795 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3278(3) 0.8424(3) 0.77011(12) 0.0429(7) Uani 1 1 d . . . . .
H13A H 0.408685 0.874776 0.749590 0.051 Uiso 1 1 calc R U . . .
H13B H 0.350841 0.836207 0.806705 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3250(4) 0.6974(3) 0.75176(13) 0.0495(8) Uani 1 1 d . . . . .
H14A H 0.433444 0.652588 0.753230 0.059 Uiso 0.197(7) 1 calc R U P C 2
H14 H 0.233132 0.673845 0.769043 0.059 Uiso 0.803(7) 1 calc R U P C 1
C15 C 0.3186(4) 0.6852(3) 0.69458(12) 0.0452(7) Uani 1 1 d . . . . .
H15A H 0.408855 0.706666 0.676162 0.054 Uiso 1 1 calc R U . . .
H15B H 0.230464 0.754452 0.683446 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3090(4) 0.5387(3) 0.68044(11) 0.0401(7) Uani 1 1 d . . . . .
C17 C 0.4635(4) 0.3075(3) 0.65232(11) 0.0419(7) Uani 1 1 d . . . . .
C18 C 0.3530(4) 0.2474(4) 0.63811(12) 0.0496(8) Uani 1 1 d . . . . .
H18 H 0.255685 0.303966 0.634790 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3837(5) 0.1027(4) 0.62852(13) 0.0608(10) Uani 1 1 d . . . . .
H19 H 0.305891 0.062886 0.619225 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5213(6) 0.0188(4) 0.63218(14) 0.0646(11) Uani 1 1 d . . . . .
H20 H 0.538868 -0.078915 0.625950 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6378(5) 0.0764(4) 0.64519(12) 0.0596(10) Uani 1 1 d . . . . .
C22 C 0.6100(4) 0.2235(3) 0.65580(11) 0.0476(8) Uani 1 1 d . . . . .
C23 C 0.8525(5) 0.2066(5) 0.67194(14) 0.0702(12) Uani 1 1 d . . . . .
H23 H 0.928477 0.248907 0.681311 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8900(6) 0.0601(5) 0.66151(17) 0.0846(16) Uani 1 1 d . . . . .
H24 H 0.989154 0.006460 0.663819 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7842(6) -0.0012(5) 0.64842(16) 0.0795(15) Uani 1 1 d . . . . .
H25 H 0.809021 -0.098744 0.641236 0.095 Uiso 1 1 calc R U . . .
O5 O 1.169(2) 0.914(2) 0.5691(7) 0.121(5) Uani 0.25 1 d D U P D -1
O6 O 1.0735(18) 1.0135(17) 0.4901(6) 0.082(3) Uani 0.25 1 d D U P D -1
C51 C 1.3436(16) 0.930(2) 0.5086(6) 0.068(4) Uani 0.25 1 d D U P D -1
H51A H 1.397275 0.868859 0.534731 0.103 Uiso 0.25 1 calc R U P D -1
H51B H 1.384174 1.012800 0.503181 0.103 Uiso 0.25 1 calc R U P D -1
H51C H 1.355420 0.878310 0.476083 0.103 Uiso 0.25 1 calc R U P D -1
C52 C 1.1787(17) 0.974(3) 0.5272(7) 0.083(5) Uani 0.25 1 d D U P D -1
C53 C 0.916(2) 1.050(2) 0.5088(8) 0.074(4) Uani 0.25 1 d D U P D -1
H53A H 0.898491 1.132107 0.531660 0.088 Uiso 0.25 1 calc R U P D -1
H53B H 0.894951 0.970862 0.530312 0.088 Uiso 0.25 1 calc R U P D -1
C54 C 0.801(2) 1.083(2) 0.4687(6) 0.064(4) Uani 0.25 1 d D U P D -1
H54A H 0.823049 1.007982 0.443023 0.096 Uiso 0.25 1 calc R U P D -1
H54B H 0.805812 1.172080 0.451487 0.096 Uiso 0.25 1 calc R U P D -1
H54C H 0.701003 1.090572 0.485869 0.096 Uiso 0.25 1 calc R U P D -1


_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
F2A C39 1.364(9) . ?
F2 C39 1.377(5) . ?
O3 C30 1.238(3) . ?
O4 C41 1.222(4) . ?
N4 H4 0.8800 . ?
N4 C29 1.486(3) . ?
N4 C30 1.341(3) . ?
N5 H5 0.8800 . ?
N5 C41 1.235(8) . ?
N5 C42 1.405(10) . ?
N5A H5A 0.8800 . ?
N5A C41 1.522(9) . ?
N5A C42A 1.421(10) . ?
N6 C47 1.370(9) . ?
N6 C48 1.310(10) . ?
N6A C47A 1.366(10) . ?
N6A C48A 1.332(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C29 1.526(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C29 1.522(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.526(4) . ?
C30 C31 1.511(3) . ?
C31 C32 1.383(4) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(4) . ?
C36 C37A 1.572(9) . ?
C36 C37 1.523(4) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.518(9) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.502(5) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39 1.599(9) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.537(5) . ?
C39 H39A 1.0000 . ?
C39 H39 1.0000 . ?
C39 C40 1.438(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.505(4) . ?
C42 C43 1.383(10) . ?
C42 C47 1.429(10) . ?
C42A C43A 1.370(11) . ?
C42A C47A 1.437(11) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.416(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.364(12) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.382(14) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.406(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.405(11) . ?
C46A C47A 1.410(10) . ?
C46A C50A 1.416(14) . ?
C46 C47 1.419(9) . ?
C46 C50 1.424(11) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.389(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.412(11) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.370(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.347(12) . ?
C50A H50A 0.9500 . ?
C50 H50 0.9500 . ?
F1 C14 1.394(4) . ?
F1A C14 1.118(11) . ?
O1 C5 1.236(3) . ?
O2 C16 1.214(4) . ?
N1 H1 0.8800 . ?
N1 C4 1.484(3) . ?
N1 C5 1.340(3) . ?
N2 H2 0.8800 . ?
N2 C16 1.357(4) . ?
N2 C17 1.414(4) . ?
N3 C22 1.355(5) . ?
N3 C23 1.320(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.526(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.521(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.518(3) . ?
C5 C6 1.503(3) . ?
C6 C7 1.388(4) . ?
C6 C11 1.399(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(4) . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(4) . ?
C14 H14A 1.0000 . ?
C14 H14 1.0000 . ?
C14 C15 1.501(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(4) . ?
C17 C18 1.379(5) . ?
C17 C22 1.420(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(6) . ?
C21 C22 1.435(5) . ?
C21 C25 1.397(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.424(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.338(8) . ?
C25 H25 0.9500 . ?
O5 C52 1.236(10) . ?
O6 C52 1.412(10) . ?
O6 C53 1.462(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.523(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
C29 N4 H4 117.6 . . ?
C30 N4 H4 117.6 . . ?
C30 N4 C29 124.9(2) . . ?
C41 N5 H5 115.7 . . ?
C41 N5 C42 128.5(6) . . ?
C42 N5 H5 115.7 . . ?
C41 N5A H5A 117.0 . . ?
C42A N5A H5A 117.0 . . ?
C42A N5A C41 126.1(7) . . ?
C48 N6 C47 117.9(6) . . ?
C48A N6A C47A 117.2(7) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N4 C29 C26 109.5(2) . . ?
N4 C29 C27 110.5(2) . . ?
N4 C29 C28 106.1(2) . . ?
C26 C29 C28 109.1(2) . . ?
C27 C29 C26 111.2(2) . . ?
C27 C29 C28 110.4(2) . . ?
O3 C30 N4 124.4(2) . . ?
O3 C30 C31 119.4(2) . . ?
N4 C30 C31 116.1(2) . . ?
C32 C31 C30 118.3(2) . . ?
C32 C31 C36 120.8(2) . . ?
C36 C31 C30 120.6(2) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 118.2(2) . . ?
C31 C36 C37A 127.6(6) . . ?
C31 C36 C37 118.2(2) . . ?
C35 C36 C37A 110.6(6) . . ?
C35 C36 C37 123.5(3) . . ?
C36 C37A H37A 109.4 . . ?
C36 C37A H37B 109.4 . . ?
H37A C37A H37B 108.0 . . ?
C38A C37A C36 111.0(8) . . ?
C38A C37A H37A 109.4 . . ?
C38A C37A H37B 109.4 . . ?
C36 C37 H37C 108.7 . . ?
C36 C37 H37D 108.7 . . ?
H37C C37 H37D 107.6 . . ?
C38 C37 C36 114.0(3) . . ?
C38 C37 H37C 108.7 . . ?
C38 C37 H37D 108.7 . . ?
C37A C38A H38A 111.3 . . ?
C37A C38A H38B 111.3 . . ?
C37A C38A C39 102.4(6) . . ?
H38A C38A H38B 109.2 . . ?
C39 C38A H38A 111.3 . . ?
C39 C38A H38B 111.3 . . ?
C37 C38 H38C 109.8 . . ?
C37 C38 H38D 109.8 . . ?
C37 C38 C39 109.3(3) . . ?
H38C C38 H38D 108.3 . . ?
C39 C38 H38C 109.8 . . ?
C39 C38 H38D 109.8 . . ?
F2A C39 C38A 103.2(10) . . ?
F2A C39 H39A 90.2 . . ?
F2A C39 C40 118.4(9) . . ?
F2 C39 C38 111.7(3) . . ?
F2 C39 H39 107.8 . . ?
F2 C39 C40 109.5(3) . . ?
C38A C39 H39A 90.2 . . ?
C38 C39 H39 107.8 . . ?
C40 C39 C38A 138.3(5) . . ?
C40 C39 C38 112.2(3) . . ?
C40 C39 H39A 90.2 . . ?
C40 C39 H39 107.8 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.5(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
O4 C41 N5 121.3(4) . . ?
O4 C41 N5A 124.7(4) . . ?
O4 C41 C40 121.3(3) . . ?
N5 C41 C40 116.4(4) . . ?
C40 C41 N5A 112.0(4) . . ?
N5 C42 C47 116.4(6) . . ?
C43 C42 N5 124.5(7) . . ?
C43 C42 C47 119.1(6) . . ?
N5A C42A C47A 115.4(7) . . ?
C43A C42A N5A 124.4(8) . . ?
C43A C42A C47A 120.2(7) . . ?
C42A C43A H43A 120.1 . . ?
C42A C43A C44A 119.8(8) . . ?
C44A C43A H43A 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(7) . . ?
C45 C44 H44 119.0 . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A C43A 120.8(8) . . ?
C45A C44A H44A 119.6 . . ?
C44A C45A H45A 119.7 . . ?
C44A C45A C46A 120.5(8) . . ?
C46A C45A H45A 119.7 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(7) . . ?
C46 C45 H45 120.3 . . ?
C45A C46A C47A 119.2(8) . . ?
C45A C46A C50A 123.4(8) . . ?
C47A C46A C50A 117.3(8) . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 C50 123.1(7) . . ?
C47 C46 C50 117.0(7) . . ?
N6 C47 C42 118.0(6) . . ?
N6 C47 C46 122.2(7) . . ?
C46 C47 C42 119.8(6) . . ?
N6A C47A C42A 118.3(6) . . ?
N6A C47A C46A 122.3(8) . . ?
C46A C47A C42A 119.4(7) . . ?
N6A C48A H48A 117.4 . . ?
N6A C48A C49A 125.2(9) . . ?
C49A C48A H48A 117.4 . . ?
N6 C48 H48 118.0 . . ?
N6 C48 C49 124.1(8) . . ?
C49 C48 H48 118.0 . . ?
C48A C49A H49A 121.2 . . ?
C50A C49A C48A 117.5(9) . . ?
C50A C49A H49A 121.2 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(8) . . ?
C50 C49 H49 120.6 . . ?
C46A C50A H50A 119.8 . . ?
C49A C50A C46A 120.4(8) . . ?
C49A C50A H50A 119.8 . . ?
C46 C50 H50 120.1 . . ?
C49 C50 C46 119.8(7) . . ?
C49 C50 H50 120.1 . . ?
C4 N1 H1 117.8 . . ?
C5 N1 H1 117.8 . . ?
C5 N1 C4 124.4(2) . . ?
C16 N2 H2 117.1 . . ?
C16 N2 C17 125.8(3) . . ?
C17 N2 H2 117.1 . . ?
C23 N3 C22 117.7(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N1 C4 C1 109.8(2) . . ?
N1 C4 C2 109.2(2) . . ?
N1 C4 C3 106.97(19) . . ?
C2 C4 C1 111.7(2) . . ?
C3 C4 C1 109.2(2) . . ?
C3 C4 C2 109.8(2) . . ?
O1 C5 N1 124.3(2) . . ?
O1 C5 C6 119.3(2) . . ?
N1 C5 C6 116.4(2) . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 C11 120.7(2) . . ?
C11 C6 C5 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C12 121.4(2) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.5(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 113.0(3) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
F1 C14 C13 109.2(3) . . ?
F1 C14 H14 107.2 . . ?
F1 C14 C15 110.8(3) . . ?
F1A C14 C13 116.7(7) . . ?
F1A C14 H14A 97.7 . . ?
F1A C14 C15 123.0(7) . . ?
C13 C14 H14A 97.7 . . ?
C13 C14 H14 107.2 . . ?
C15 C14 C13 115.0(3) . . ?
C15 C14 H14A 97.7 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.0(2) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
O2 C16 N2 124.1(3) . . ?
O2 C16 C15 120.9(3) . . ?
N2 C16 C15 115.0(3) . . ?
N2 C17 C22 116.5(3) . . ?
C18 C17 N2 123.7(3) . . ?
C18 C17 C22 119.7(3) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C25 C21 C20 123.9(4) . . ?
C25 C21 C22 116.2(4) . . ?
N3 C22 C17 118.4(3) . . ?
N3 C22 C21 123.2(3) . . ?
C17 C22 C21 118.5(3) . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C24 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C21 C25 H25 119.6 . . ?
C24 C25 C21 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C52 O6 C53 117.7(12) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O5 C52 O6 130.0(19) . . ?
O5 C52 C51 104.1(15) . . ?
O6 C52 C51 118.8(15) . . ?
O6 C53 H53A 107.8 . . ?
O6 C53 H53B 107.8 . . ?
O6 C53 C54 117.9(14) . . ?
H53A C53 H53B 107.2 . . ?
C54 C53 H53A 107.8 . . ?
C54 C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
F2A C39 C40 C41 23.0(13) . . . . ?
F2 C39 C40 C41 -68.6(4) . . . . ?
O3 C30 C31 C32 -66.3(3) . . . . ?
O3 C30 C31 C36 107.7(3) . . . . ?
N4 C30 C31 C32 115.4(3) . . . . ?
N4 C30 C31 C36 -70.6(3) . . . . ?
N5 C42 C43 C44 179.4(9) . . . . ?
N5 C42 C47 N6 2.1(13) . . . . ?
N5 C42 C47 C46 -179.6(9) . . . . ?
N5A C42A C43A C44A -179.3(10) . . . . ?
N5A C42A C47A N6A 0.3(13) . . . . ?
N5A C42A C47A C46A 178.8(9) . . . . ?
N6 C48 C49 C50 2.1(18) . . . . ?
N6A C48A C49A C50A -0.1(19) . . . . ?
C29 N4 C30 O3 -8.6(5) . . . . ?
C29 N4 C30 C31 169.6(2) . . . . ?
C30 N4 C29 C26 -58.4(4) . . . . ?
C30 N4 C29 C27 64.4(4) . . . . ?
C30 N4 C29 C28 -176.0(3) . . . . ?
C30 C31 C32 C33 174.1(2) . . . . ?
C30 C31 C36 C35 -173.5(3) . . . . ?
C30 C31 C36 C37A -16.9(7) . . . . ?
C30 C31 C36 C37 10.5(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C31 C36 C37A C38A 113.3(9) . . . . ?
C31 C36 C37 C38 -169.9(3) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
C32 C31 C36 C37A 156.9(6) . . . . ?
C32 C31 C36 C37 -175.6(3) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C34 C35 C36 C37A -161.1(5) . . . . ?
C34 C35 C36 C37 174.9(3) . . . . ?
C35 C36 C37A C38A -88.7(10) . . . . ?
C35 C36 C37 C38 14.3(5) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C36 C37A C38A C39 170.3(8) . . . . ?
C36 C37 C38 C39 177.9(3) . . . . ?
C37A C38A C39 F2A 73.5(14) . . . . ?
C37A C38A C39 C40 -107.2(10) . . . . ?
C37 C38 C39 F2 59.0(4) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?
C38A C39 C40 C41 -156.1(7) . . . . ?
C38 C39 C40 C41 166.9(3) . . . . ?
C39 C40 C41 O4 -75.9(5) . . . . ?
C39 C40 C41 N5 115.4(6) . . . . ?
C39 C40 C41 N5A 88.6(5) . . . . ?
C41 N5 C42 C43 -11.4(15) . . . . ?
C41 N5 C42 C47 167.1(8) . . . . ?
C41 N5A C42A C43A 1.6(14) . . . . ?
C41 N5A C42A C47A 180.0(7) . . . . ?
C42 N5 C41 O4 9.8(12) . . . . ?
C42 N5 C41 C40 178.5(7) . . . . ?
C42 C43 C44 C45 -2.2(16) . . . . ?
C42A N5A C41 O4 -7.2(11) . . . . ?
C42A N5A C41 C40 -171.1(7) . . . . ?
C42A C43A C44A C45A -1.8(18) . . . . ?
C43A C42A C47A N6A 178.7(9) . . . . ?
C43A C42A C47A C46A -2.8(14) . . . . ?
C43A C44A C45A C46A 1.4(19) . . . . ?
C43 C42 C47 N6 -179.3(9) . . . . ?
C43 C42 C47 C46 -0.9(14) . . . . ?
C43 C44 C45 C46 3.4(16) . . . . ?
C44 C45 C46 C47 -3.4(15) . . . . ?
C44 C45 C46 C50 179.8(10) . . . . ?
C44A C45A C46A C47A -1.6(17) . . . . ?
C44A C45A C46A C50A 179.3(12) . . . . ?
C45A C46A C47A N6A -179.3(10) . . . . ?
C45A C46A C47A C42A 2.3(15) . . . . ?
C45A C46A C50A C49A 179.1(11) . . . . ?
C45 C46 C47 N6 -179.6(10) . . . . ?
C45 C46 C47 C42 2.1(15) . . . . ?
C45 C46 C50 C49 -179.5(10) . . . . ?
C47 N6 C48 C49 -1.0(17) . . . . ?
C47 C42 C43 C44 0.9(14) . . . . ?
C47 C46 C50 C49 3.6(16) . . . . ?
C47A N6A C48A C49A -0.1(17) . . . . ?
C47A C42A C43A C44A 2.5(15) . . . . ?
C47A C46A C50A C49A 0.0(17) . . . . ?
C48A N6A C47A C42A 178.6(9) . . . . ?
C48A N6A C47A C46A 0.2(15) . . . . ?
C48A C49A C50A C46A 0.1(18) . . . . ?
C48 N6 C47 C42 179.6(10) . . . . ?
C48 N6 C47 C46 1.3(15) . . . . ?
C48 C49 C50 C46 -3.4(17) . . . . ?
C50A C46A C47A N6A -0.1(16) . . . . ?
C50A C46A C47A C42A -178.6(10) . . . . ?
C50 C46 C47 N6 -2.5(15) . . . . ?
C50 C46 C47 C42 179.2(9) . . . . ?
F1 C14 C15 C16 58.3(4) . . . . ?
F1A C14 C15 C16 -24.2(10) . . . . ?
O1 C5 C6 C7 110.2(3) . . . . ?
O1 C5 C6 C11 -63.5(3) . . . . ?
N1 C5 C6 C7 -69.7(3) . . . . ?
N1 C5 C6 C11 116.6(3) . . . . ?
N2 C17 C18 C19 -178.8(3) . . . . ?
N2 C17 C22 N3 -0.3(4) . . . . ?
N2 C17 C22 C21 179.5(3) . . . . ?
N3 C23 C24 C25 -0.2(7) . . . . ?
C4 N1 C5 O1 -1.1(4) . . . . ?
C4 N1 C5 C6 178.8(2) . . . . ?
C5 N1 C4 C1 57.2(3) . . . . ?
C5 N1 C4 C2 -65.7(3) . . . . ?
C5 N1 C4 C3 175.6(2) . . . . ?
C5 C6 C7 C8 -173.0(2) . . . . ?
C5 C6 C11 C10 173.2(2) . . . . ?
C5 C6 C11 C12 -7.4(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C11 C12 C13 -70.7(3) . . . . ?
C7 C6 C11 C10 -0.4(4) . . . . ?
C7 C6 C11 C12 179.0(2) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C6 -0.6(4) . . . . ?
C9 C10 C11 C12 -180.0(2) . . . . ?
C10 C11 C12 C13 108.6(3) . . . . ?
C11 C6 C7 C8 0.8(4) . . . . ?
C11 C12 C13 C14 165.4(3) . . . . ?
C12 C13 C14 F1 -165.7(3) . . . . ?
C12 C13 C14 F1A -85.8(10) . . . . ?
C12 C13 C14 C15 69.1(4) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 O2 80.9(4) . . . . ?
C14 C15 C16 N2 -97.6(3) . . . . ?
C16 N2 C17 C18 25.6(4) . . . . ?
C16 N2 C17 C22 -155.0(3) . . . . ?
C17 N2 C16 O2 -4.1(5) . . . . ?
C17 N2 C16 C15 174.2(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C17 C22 N3 179.1(3) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C19 C20 C21 C25 -178.1(4) . . . . ?
C20 C21 C22 N3 179.3(3) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C20 C21 C25 C24 -179.4(4) . . . . ?
C22 N3 C23 C24 0.1(5) . . . . ?
C22 C17 C18 C19 1.8(4) . . . . ?
C22 C21 C25 C24 1.0(6) . . . . ?
C23 N3 C22 C17 -179.6(3) . . . . ?
C23 N3 C22 C21 0.6(5) . . . . ?
C23 C24 C25 C21 -0.4(7) . . . . ?
C25 C21 C22 N3 -1.1(5) . . . . ?
C25 C21 C22 C17 179.1(3) . . . . ?
C52 O6 C53 C54 -176.2(18) . . . . ?
C53 O6 C52 O5 32(4) . . . . ?
C53 O6 C52 C51 177(2) . . . . ?

_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 4.564
_oxdiff_exptl_absorpt_empirical_full_min 0.445
