# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pgj293
_database_code_depnum_ccdc_archive 'CCDC 2267223'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille University, Spectropole
France
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-bis-trifluoromethyl-10-(p-anisyl)-corrole
_chemical_formula_moiety         'C28 H18 F6 N4 O, C6 H6'
_chemical_formula_sum            'C34 H24 F6 N4 O'
_chemical_formula_weight         618.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c28 h18 f6 n4 o1'
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                   10.9445(10)
_cell_length_b                   11.6383(9)
_cell_length_c                   12.2119(9)
_cell_angle_alpha                102.813(7)
_cell_angle_beta                 106.382(7)
_cell_angle_gamma                97.930(7)
_cell_volume                     1421.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3140
_cell_measurement_theta_min      3.9860
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10539
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.684
_diffrn_reflns_theta_min         3.988
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -1.00   1.00    5.00    --    0.00 105.00 -44.00   28
  2  ω      8.00  36.00   1.00    5.00    --    0.00-105.00-145.00   28
  3  ω    -75.00 -48.00   1.00   10.00    --  -54.96 105.00 -44.00   27
  4  ω   -149.00 -86.00   1.00   10.00    --  -54.96-105.00-145.00   63
  5  ω    102.00 130.00   1.00   10.00    --   54.96 105.00 -44.00   28
  6  ω     28.00 106.00   1.00   10.00    --   54.96-105.00-145.00   78
  7  ω    102.00 129.00   1.00   35.00    --  109.93 105.00 -44.00   27
  8  ω     70.00 112.00   1.00   35.00    --  109.93-105.00-145.00   42
  9  ω    -94.00 -27.00   1.00    5.00    --    0.00 -57.00 150.00   67
 10  ω    -12.00  43.00   1.00    5.00    --    0.00 -57.00 150.00   55
 11  ω   -114.00 -80.00   1.00   10.00    --  -54.96 -99.00 -60.00   34
 12  ω    -91.00  -9.00   1.00   10.00    --  -54.96 125.00  60.00   82
 13  ω   -150.00 -79.00   1.00   10.00    --  -54.96 -99.00 -90.00   71
 14  ω   -134.00 -79.00   1.00   10.00    --  -54.96 -99.00  60.00   55
 15  ω     65.00  92.00   1.00   10.00    --   54.96 -38.00  30.00   27
 16  ω    -36.00 -11.00   1.00   10.00    --   54.96 -38.00  30.00   25
 17  ω     14.00 147.00   1.00   10.00    --   54.96  57.00 -60.00  133
 18  ω    104.00 142.00   1.00   10.00    --   54.96 125.00-180.00   38
 19  ω     95.00 178.00   1.00   35.00    --  109.93  38.00 120.00   83
 20  ω     64.00  91.00   1.00   35.00    --  109.93 -91.00 150.00   27
 21  ω    101.00 170.00   1.00   35.00    --  109.93 111.00 -30.00   69
 22  ω     26.00 150.00   1.00   35.00    --  109.93 -91.00 -60.00  124
 23  ω     63.00  94.00   1.00   35.00    --  109.93  38.00 120.00   31
 24  ω    101.00 152.00   1.00   35.00    --  109.93 -91.00   0.00   51
 25  ω    146.00 177.00   1.00   35.00    --  109.93  63.00  30.00   31
 26  ω     67.00 118.00   1.00   35.00    --  109.93  63.00  30.00   51
 27  ω    135.00 160.00   1.00   35.00    --  109.93  77.00  90.00   25
 28  ω     70.00 139.00   1.00   35.00    --  109.93 178.00-120.00   69
 29  ω    100.00 177.00   1.00   35.00    --  109.93 111.00   0.00   77
 30  ω     73.00 100.00   1.00   35.00    --  109.93  77.00  90.00   27
 31  ω     80.00 112.00   1.00   35.00    --  109.93-111.00  90.00   32
 32  ω     31.00  58.00   1.00   35.00    --  109.93 -91.00 150.00   27
 33  ω     75.00 145.00   1.00   35.00    --  109.93 -50.00-120.00   70
 34  ω    123.00 150.00   1.00   35.00    --  109.93 -91.00 150.00   27
 35  ω    100.00 157.00   1.00   35.00    --  109.93 111.00 -60.00   57
 36  ω     39.00  64.00   1.00   35.00    --  109.93 -91.00   0.00   25
 37  ω     80.00 178.00   1.00   35.00    --  109.93  50.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1331637000
_diffrn_orient_matrix_UB_12      -0.0364545000
_diffrn_orient_matrix_UB_13      0.0248907000
_diffrn_orient_matrix_UB_21      0.0422005000
_diffrn_orient_matrix_UB_22      0.0794344000
_diffrn_orient_matrix_UB_23      0.1289114000
_diffrn_orient_matrix_UB_31      -0.0552808000
_diffrn_orient_matrix_UB_32      -0.1080614000
_diffrn_orient_matrix_UB_33      0.0381256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3300
_reflns_number_total             5291
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.034
_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)+(0.1692P)²+0.6403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.3258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1), N2(H2), N4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C8(H8), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34)
2.c Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
F1 F 0.9448(7) 0.7834(4) 0.1128(5) 0.147(2) Uani 1 1 d . . . . .
F2 F 0.7602(5) 0.7979(5) 0.1256(5) 0.156(3) Uani 1 1 d . . . . .
F3 F 0.9294(5) 0.9076(3) 0.2562(4) 0.1037(14) Uani 1 1 d . . . . .
F4 F 0.8008(4) 0.1252(3) 0.6349(3) 0.0890(11) Uani 1 1 d . . . . .
F5 F 0.6175(4) 0.1746(4) 0.6004(4) 0.0941(12) Uani 1 1 d . . . . .
F6 F 0.7754(5) 0.2749(4) 0.7545(3) 0.1072(14) Uani 1 1 d . . . . .
O1 O 0.7133(4) -0.1166(3) -0.2467(3) 0.0758(11) Uani 1 1 d . . . . .
N1 N 0.8218(4) 0.4842(3) 0.2295(3) 0.0510(8) Uani 1 1 d . . . . .
H1 H 0.771785 0.489556 0.272332 0.061 Uiso 1 1 d R U . . .
N2 N 0.9049(4) 0.6558(3) 0.4379(3) 0.0521(9) Uani 1 1 d . . . . .
H2 H 0.932325 0.588725 0.419257 0.063 Uiso 1 1 d R U . . .
N3 N 0.8657(4) 0.4959(3) 0.5555(3) 0.0520(9) Uani 1 1 d . . . . .
N4 N 0.7928(4) 0.3061(3) 0.3728(3) 0.0490(8) Uani 1 1 d . . . . .
H4 H 0.827921 0.381275 0.404922 0.059 Uiso 1 1 d R U . . .
C1 C 0.7748(4) 0.2602(4) 0.1592(4) 0.0498(10) Uani 1 1 d . . . . .
C2 C 0.8076(4) 0.3763(4) 0.1460(4) 0.0489(9) Uani 1 1 d . . . . .
C3 C 0.8411(5) 0.4084(4) 0.0522(4) 0.0568(11) Uani 1 1 d . . . . .
H3 H 0.843529 0.354484 -0.015444 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8692(5) 0.5302(5) 0.0756(4) 0.0613(12) Uani 1 1 d . . . . .
H4A H 0.892565 0.573433 0.026419 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8570(5) 0.5805(4) 0.1877(4) 0.0524(10) Uani 1 1 d . . . . .
C6 C 0.8801(5) 0.7028(4) 0.2535(5) 0.0579(11) Uani 1 1 d . . . . .
C7 C 0.8929(5) 0.7376(4) 0.3739(4) 0.0563(11) Uani 1 1 d . . . . .
C8 C 0.8854(5) 0.8444(4) 0.4551(5) 0.0651(13) Uani 1 1 d . . . . .
H8 H 0.879656 0.918128 0.438679 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8880(5) 0.8206(4) 0.5605(5) 0.0648(13) Uani 1 1 d . . . . .
H9 H 0.883974 0.874906 0.627166 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8981(4) 0.6988(4) 0.5504(4) 0.0543(11) Uani 1 1 d . . . . .
C11 C 0.8798(4) 0.6134(4) 0.6126(4) 0.0531(10) Uani 1 1 d . . . . .
C12 C 0.8512(6) 0.6215(5) 0.7219(4) 0.0673(13) Uani 1 1 d . . . . .
H12 H 0.854104 0.691641 0.777589 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8193(6) 0.5069(5) 0.7277(4) 0.0661(13) Uani 1 1 d . . . . .
H13 H 0.797795 0.483555 0.789133 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8249(4) 0.4270(4) 0.6196(4) 0.0524(10) Uani 1 1 d . . . . .
C15 C 0.7852(5) 0.3011(4) 0.5704(4) 0.0536(10) Uani 1 1 d . . . . .
C16 C 0.7719(4) 0.2439(4) 0.4512(4) 0.0507(10) Uani 1 1 d . . . . .
C17 C 0.7285(5) 0.1208(4) 0.3855(4) 0.0559(11) Uani 1 1 d . . . . .
H17 H 0.705822 0.056980 0.415238 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7255(5) 0.1115(4) 0.2720(4) 0.0579(11) Uani 1 1 d . . . . .
H18 H 0.701225 0.040391 0.210953 0.070 Uiso 1 1 calc R U . . .
C19 C 0.7661(4) 0.2297(4) 0.2625(4) 0.0484(9) Uani 1 1 d . . . . .
C20 C 0.7527(4) 0.1584(4) 0.0513(4) 0.0497(10) Uani 1 1 d . . . . .
C21 C 0.8385(5) 0.0802(5) 0.0516(5) 0.0652(13) Uani 1 1 d . . . . .
H21 H 0.907741 0.089450 0.120043 0.078 Uiso 1 1 calc R U . . .
C22 C 0.8215(6) -0.0107(5) -0.0491(5) 0.0685(13) Uani 1 1 d . . . . .
H22 H 0.879521 -0.062118 -0.048114 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7193(5) -0.0256(4) -0.1507(4) 0.0565(11) Uani 1 1 d . . . . .
C24 C 0.6325(5) 0.0482(5) -0.1513(5) 0.0669(13) Uani 1 1 d . . . . .
H24 H 0.561727 0.037063 -0.219101 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6503(5) 0.1393(5) -0.0506(5) 0.0652(13) Uani 1 1 d . . . . .
H25 H 0.590975 0.189400 -0.051930 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6095(6) -0.1371(6) -0.3524(5) 0.0825(17) Uani 1 1 d . . . . .
H26A H 0.619121 -0.200300 -0.412894 0.124 Uiso 1 1 calc R U . . .
H26B H 0.610068 -0.064537 -0.377516 0.124 Uiso 1 1 calc R U . . .
H26C H 0.528483 -0.160455 -0.339078 0.124 Uiso 1 1 calc R U . . .
C27 C 0.8790(7) 0.7963(5) 0.1872(6) 0.0737(15) Uani 1 1 d . . . . .
C28 C 0.7460(6) 0.2214(5) 0.6399(5) 0.0672(13) Uani 1 1 d . . . . .
C29 C 0.4536(6) 0.3692(4) 0.7159(9) 0.142(4) Uani 1 1 d G . . . .
H29 H 0.430749 0.285397 0.692546 0.170 Uiso 1 1 calc R U . . .
C30 C 0.4293(5) 0.4333(7) 0.6314(5) 0.124(3) Uani 1 1 d G . . . .
H30 H 0.390124 0.392288 0.551517 0.149 Uiso 1 1 calc R U . . .
C31 C 0.4635(6) 0.5586(7) 0.6664(5) 0.110(3) Uani 1 1 d G . . . .
H31 H 0.447203 0.601423 0.609855 0.132 Uiso 1 1 calc R U . . .
C32 C 0.5220(6) 0.6198(4) 0.7858(7) 0.111(3) Uani 1 1 d G . . . .
H32 H 0.544908 0.703669 0.809222 0.133 Uiso 1 1 calc R U . . .
C33 C 0.5464(6) 0.5558(8) 0.8703(4) 0.125(3) Uani 1 1 d G . . . .
H33 H 0.585534 0.596780 0.950253 0.151 Uiso 1 1 calc R U . . .
C34 C 0.5122(7) 0.4305(8) 0.8354(8) 0.134(4) Uani 1 1 d G . . . .
H34 H 0.528456 0.387644 0.891917 0.161 Uiso 1 1 calc R U . . .


_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
F1 C27 1.306(8) . ?
F2 C27 1.311(8) . ?
F3 C27 1.323(7) . ?
F4 C28 1.339(7) . ?
F5 C28 1.340(7) . ?
F6 C28 1.325(7) . ?
O1 C23 1.373(5) . ?
O1 C26 1.406(7) . ?
N1 H1 0.8564 . ?
N1 C2 1.389(5) . ?
N1 C5 1.383(6) . ?
N2 H2 0.8806 . ?
N2 C7 1.357(6) . ?
N2 C10 1.381(6) . ?
N3 C11 1.356(6) . ?
N3 C14 1.354(6) . ?
N4 H4 0.8587 . ?
N4 C16 1.371(5) . ?
N4 C19 1.365(5) . ?
C1 C2 1.406(6) . ?
C1 C19 1.408(6) . ?
C1 C20 1.499(6) . ?
C2 C3 1.405(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.415(7) . ?
C5 C6 1.419(7) . ?
C6 C7 1.397(7) . ?
C6 C27 1.493(7) . ?
C7 C8 1.436(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(7) . ?
C10 C11 1.403(7) . ?
C11 C12 1.442(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.459(6) . ?
C14 C15 1.408(7) . ?
C15 C16 1.416(6) . ?
C15 C28 1.486(7) . ?
C16 C17 1.418(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.427(6) . ?
C20 C21 1.394(7) . ?
C20 C25 1.370(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(8) . ?
C23 C24 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?

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
C23 O1 C26 118.0(4) . . ?
C2 N1 H1 120.0 . . ?
C5 N1 H1 119.6 . . ?
C5 N1 C2 110.0(3) . . ?
C7 N2 H2 125.1 . . ?
C7 N2 C10 113.1(4) . . ?
C10 N2 H2 120.3 . . ?
C14 N3 C11 108.4(4) . . ?
C16 N4 H4 114.1 . . ?
C19 N4 H4 134.3 . . ?
C19 N4 C16 111.1(4) . . ?
C2 C1 C19 127.5(4) . . ?
C2 C1 C20 115.2(4) . . ?
C19 C1 C20 117.3(4) . . ?
N1 C2 C1 125.7(4) . . ?
N1 C2 C3 105.9(4) . . ?
C3 C2 C1 128.3(4) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 C2 109.5(4) . . ?
C4 C3 H3 125.3 . . ?
C3 C4 H4A 125.8 . . ?
C3 C4 C5 108.4(4) . . ?
C5 C4 H4A 125.8 . . ?
N1 C5 C4 106.2(4) . . ?
N1 C5 C6 123.4(4) . . ?
C4 C5 C6 130.4(4) . . ?
C5 C6 C27 117.6(5) . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 C27 119.2(5) . . ?
N2 C7 C6 120.0(4) . . ?
N2 C7 C8 104.2(4) . . ?
C6 C7 C8 135.5(5) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 C7 109.3(4) . . ?
C9 C8 H8 125.4 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
N2 C10 C9 105.1(4) . . ?
N2 C10 C11 116.8(4) . . ?
C11 C10 C9 136.8(4) . . ?
N3 C11 C10 117.3(4) . . ?
N3 C11 C12 109.5(4) . . ?
C10 C11 C12 132.4(4) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 C11 106.6(4) . . ?
C13 C12 H12 126.7 . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.3(4) . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C13 108.2(4) . . ?
N3 C14 C15 119.1(4) . . ?
C15 C14 C13 132.3(4) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 C28 121.0(4) . . ?
C16 C15 C28 116.2(4) . . ?
N4 C16 C15 123.2(4) . . ?
N4 C16 C17 106.0(4) . . ?
C15 C16 C17 130.7(4) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 C16 108.7(4) . . ?
C18 C17 H17 125.6 . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.1(4) . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C1 127.5(4) . . ?
N4 C19 C18 106.1(4) . . ?
C1 C19 C18 126.4(4) . . ?
C21 C20 C1 120.3(4) . . ?
C25 C20 C1 122.0(4) . . ?
C25 C20 C21 117.7(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
O1 C23 C22 115.6(4) . . ?
C24 C23 O1 124.6(5) . . ?
C24 C23 C22 119.8(5) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 122.1(5) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 106.5(6) . . ?
F1 C27 F3 104.1(5) . . ?
F1 C27 C6 114.5(5) . . ?
F2 C27 F3 105.3(5) . . ?
F2 C27 C6 111.8(5) . . ?
F3 C27 C6 113.8(5) . . ?
F4 C28 F5 104.4(5) . . ?
F4 C28 C15 113.3(4) . . ?
F5 C28 C15 112.7(4) . . ?
F6 C28 F4 105.2(5) . . ?
F6 C28 F5 105.9(5) . . ?
F6 C28 C15 114.4(5) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C34 120.0 . . ?
C34 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?

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
O1 C23 C24 C25 -178.0(5) . . . . ?
N1 C2 C3 C4 -2.3(6) . . . . ?
N1 C5 C6 C7 12.0(8) . . . . ?
N1 C5 C6 C27 -162.6(5) . . . . ?
N2 C7 C8 C9 -2.3(6) . . . . ?
N2 C10 C11 N3 -2.3(6) . . . . ?
N2 C10 C11 C12 -170.4(5) . . . . ?
N3 C11 C12 C13 -0.4(6) . . . . ?
N3 C14 C15 C16 -7.2(7) . . . . ?
N3 C14 C15 C28 176.9(4) . . . . ?
N4 C16 C17 C18 0.6(5) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C1 C20 C21 C22 -177.4(5) . . . . ?
C1 C20 C25 C24 177.7(5) . . . . ?
C2 N1 C5 C4 -2.0(5) . . . . ?
C2 N1 C5 C6 -179.3(4) . . . . ?
C2 C1 C19 N4 -2.9(8) . . . . ?
C2 C1 C19 C18 176.2(5) . . . . ?
C2 C1 C20 C21 112.8(5) . . . . ?
C2 C1 C20 C25 -66.3(6) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C3 C4 C5 C6 177.6(5) . . . . ?
C4 C5 C6 C7 -164.6(5) . . . . ?
C4 C5 C6 C27 20.8(8) . . . . ?
C5 N1 C2 C1 178.8(4) . . . . ?
C5 N1 C2 C3 2.7(5) . . . . ?
C5 C6 C7 N2 10.9(8) . . . . ?
C5 C6 C7 C8 -162.1(5) . . . . ?
C5 C6 C27 F1 -46.0(8) . . . . ?
C5 C6 C27 F2 75.3(7) . . . . ?
C5 C6 C27 F3 -165.6(5) . . . . ?
C6 C7 C8 C9 171.4(6) . . . . ?
C7 N2 C10 C9 -3.4(6) . . . . ?
C7 N2 C10 C11 166.0(4) . . . . ?
C7 C6 C27 F1 139.2(6) . . . . ?
C7 C6 C27 F2 -99.5(7) . . . . ?
C7 C6 C27 F3 19.6(8) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 N2 1.7(6) . . . . ?
C8 C9 C10 C11 -164.3(6) . . . . ?
C9 C10 C11 N3 162.5(6) . . . . ?
C9 C10 C11 C12 -5.6(10) . . . . ?
C10 N2 C7 C6 -171.4(4) . . . . ?
C10 N2 C7 C8 3.5(5) . . . . ?
C10 C11 C12 C13 168.4(5) . . . . ?
C11 N3 C14 C13 -3.0(5) . . . . ?
C11 N3 C14 C15 170.9(4) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C12 C13 C14 N3 2.8(6) . . . . ?
C12 C13 C14 C15 -170.1(5) . . . . ?
C13 C14 C15 C16 165.0(5) . . . . ?
C13 C14 C15 C28 -10.9(8) . . . . ?
C14 N3 C11 C10 -168.6(4) . . . . ?
C14 N3 C11 C12 2.1(5) . . . . ?
C14 C15 C16 N4 -2.0(7) . . . . ?
C14 C15 C16 C17 -177.1(5) . . . . ?
C14 C15 C28 F4 -132.9(5) . . . . ?
C14 C15 C28 F5 108.8(6) . . . . ?
C14 C15 C28 F6 -12.2(7) . . . . ?
C15 C16 C17 C18 176.3(5) . . . . ?
C16 N4 C19 C1 179.3(4) . . . . ?
C16 N4 C19 C18 0.1(5) . . . . ?
C16 C15 C28 F4 51.0(6) . . . . ?
C16 C15 C28 F5 -67.3(6) . . . . ?
C16 C15 C28 F6 171.7(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 N4 0.3(5) . . . . ?
C17 C18 C19 C1 -179.0(5) . . . . ?
C19 N4 C16 C15 -176.5(4) . . . . ?
C19 N4 C16 C17 -0.4(5) . . . . ?
C19 C1 C2 N1 -8.6(8) . . . . ?
C19 C1 C2 C3 166.6(5) . . . . ?
C19 C1 C20 C21 -64.7(6) . . . . ?
C19 C1 C20 C25 116.3(5) . . . . ?
C20 C1 C2 N1 174.3(4) . . . . ?
C20 C1 C2 C3 -10.5(7) . . . . ?
C20 C1 C19 N4 174.2(4) . . . . ?
C20 C1 C19 C18 -6.7(7) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C20 C25 C24 -1.4(8) . . . . ?
C21 C22 C23 O1 178.3(5) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C22 C23 C24 C25 1.8(9) . . . . ?
C23 C24 C25 C20 -0.4(9) . . . . ?
C25 C20 C21 C22 1.7(8) . . . . ?
C26 O1 C23 C22 179.0(5) . . . . ?
C26 O1 C23 C24 -1.2(8) . . . . ?
C27 C6 C7 N2 -174.6(5) . . . . ?
C27 C6 C7 C8 12.5(9) . . . . ?
C28 C15 C16 N4 174.0(4) . . . . ?
C28 C15 C16 C17 -1.0(7) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.683
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Heptane'
####################################################################### 
# 
# 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_20gc10
_database_code_depnum_ccdc_archive 'CCDC 2267225'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille University, Spectropole
France
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-bistrifluoromethyl-10-(4-cyanophenyl)-corrole
_chemical_formula_moiety         'C28 H15 F6 N5'
_chemical_formula_sum            'C28 H15 F6 N5'
_chemical_formula_weight         535.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c28 h15 f6 n5'
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'

_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                   8.68015(18)
_cell_length_b                   11.4089(3)
_cell_length_c                   12.5860(3)
_cell_angle_alpha                80.6513(19)
_cell_angle_beta                 70.8233(19)
_cell_angle_gamma                81.5848(18)
_cell_volume                     1155.82(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13541
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.632
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -77.00   1.00    2.00    --  -40.79-142.00  86.00   27
  2  ω    -32.00  -4.00   1.00    2.00    --  -40.79 128.00 -28.00   28
  3  ω    -94.00 -44.00   1.00    2.00    --  -40.79 142.00 143.00   50
  4  ω     38.00  63.00   1.00    2.00    --   40.79-128.00-102.00   25
  5  ω     39.00 106.00   1.00    2.00    --   40.79-142.00  86.00   67
  6  ω     52.00  77.00   1.00   10.00    --  105.59-128.00-102.00   25
  7  ω     85.00 176.00   1.00   10.00    --  105.59 142.00 143.00   91
  8  ω     57.00  82.00   1.00   10.00    --  105.59-142.00  86.00   25
  9  ω     94.00 157.00   1.00   10.00    --  105.59 128.00 -28.00   63
 10  ω      3.00  28.00   1.00    2.00    --   38.00  84.00 169.26   25
 11  ω     -1.00  24.00   1.00    2.00    --   38.00  94.00  64.09   25
 12  ω    -42.00 -17.00   1.00    2.00    --  -40.79 -38.00-120.00   25
 13  ω   -112.00 -15.00   1.00    2.00    --  -40.79 -57.00 150.00   97
 14  ω   -114.00 -45.00   1.00    2.00    --  -40.79 -38.00-120.00   69
 15  ω      4.00 120.00   1.00    2.00    --   40.79  19.00  30.00  116
 16  ω     11.00  36.00   1.00    2.00    --   46.00  84.00 -42.50   25
 17  ω     16.00  41.00   1.00    2.00    --   50.00  82.00 -24.40   25
 18  ω     16.00  41.00   1.00    2.00    --   50.00  82.00-120.71   25
 19  ω     16.00  41.00   1.00    2.00    --   50.00  82.00  28.61   25
 20  ω     19.00  44.00   1.00    2.00    --   50.00  80.00-164.62   25
 21  ω     18.00  44.00   1.00    2.00    --   50.00  82.00  75.13   26
 22  ω     16.00  42.00   1.00    2.00    --   50.00  82.00 114.80   26
 23  ω     86.00 130.00   1.00    2.00    --   58.00  72.00   9.01   44
 24  ω     29.00  56.00   1.00    2.00    --   58.00  72.00   9.01   27
 25  ω    110.00 135.00   1.00    2.00    --   62.00  75.00-120.89   25
 26  ω     30.00  55.00   1.00    2.00    --   62.00  75.00-120.89   25
 27  ω    117.00 142.00   1.00    2.00    --   66.00  77.00  96.06   25
 28  ω     33.00  59.00   1.00    2.00    --   66.00  77.00 152.45   26
 29  ω    107.00 139.00   1.00    2.00    --   66.00  77.00 -88.03   32
 30  ω     34.00  62.00   1.00    2.00    --   66.00  77.00 -88.03   28
 31  ω     34.00  60.00   1.00    2.00    --   66.00  77.00-175.81   26
 32  ω     34.00  67.00   1.00    2.00    --   66.00  77.00  96.06   33
 33  ω     34.00  60.00   1.00    2.00    --   66.00  76.00 -41.95   26
 34  ω     90.00 116.00   1.00    2.00    --   66.00  77.00 152.45   26
 35  ω     39.00  65.00   1.00    2.00    --   70.00  74.00   1.10   26
 36  ω     39.00 144.00   1.00    2.00    --   70.00  70.00  68.41  105
 37  ω     42.00  67.00   1.00   10.00    --   74.00  77.00-126.27   25
 38  ω     44.00  69.00   1.00   10.00    --   74.00  71.00  33.39   25
 39  ω     45.00  77.00   1.00   10.00    --   78.00  77.00 169.05   32
 40  ω     49.00  78.00   1.00   10.00    --   78.00  74.00  95.48   29
 41  ω     51.00  78.00   1.00   10.00    --   82.00  76.00 -77.04   27
 42  ω     55.00 108.00   1.00   10.00    --   86.00  77.00 102.88   53
 43  ω     62.00 118.00   1.00   10.00    --   90.00  57.00-144.03   56
 44  ω     58.00  83.00   1.00   10.00    --   90.00  77.00 -66.65   25
 45  ω    116.00 142.00   1.00   10.00    --   90.00  77.00 -66.65   26
 46  ω     59.00  84.00   1.00   10.00    --   90.00  74.00  15.19   25
 47  ω    128.00 163.00   1.00   10.00    --   94.00  69.00-126.52   35
 48  ω     65.00  92.00   1.00   10.00    --   94.00  69.00-126.52   27
 49  ω     63.00  89.00   1.00   10.00    --   94.00  70.00 -41.94   26
 50  ω     72.00 172.00   1.00   10.00    --  102.00  64.00  75.82  100
 51  ω     72.00 101.00   1.00   10.00    --  102.00  74.00-127.82   29
 52  ω     73.00 149.00   1.00   10.00    --  105.59  77.00 -30.00   76
 53  ω    110.00 151.00   1.00   10.00    --  105.59  61.00 -60.00   41
 54  ω     81.00 107.00   1.00   10.00    --  105.59  61.00 -60.00   26
 55  ω     73.00 149.00   1.00   10.00    --  105.59  77.00 150.00   76
 56  ω     77.00 103.00   1.00   10.00    --  105.59  66.00 121.27   26
 57  ω     79.00 178.00   1.00   10.00    --  105.59  61.00  30.00   99
 58  ω     76.00 177.00   1.00   10.00    --  105.59  61.00-150.00  101
 59  ω     80.00 178.00   1.00   10.00    --  105.59  61.00 -90.00   98
 60  ω     74.00  99.00   1.00   10.00    --  105.59  77.00  30.00   25
 61  ω     73.00 154.00   1.00   10.00    --  105.59  77.00 120.00   81
 62  ω     42.00 110.00   1.00   10.00    --  105.59 -61.00  30.00   68
 63  ω     35.00 118.00   1.00   10.00    --  105.59-125.00-150.00   83
 64  ω     53.00 108.00   1.00   10.00    --  105.59 -94.00-120.00   55
 65  ω    121.00 159.00   1.00   10.00    --  105.59  77.00  90.00   38
 66  ω     74.00  99.00   1.00   10.00    --  105.59  77.00  90.00   25
 67  ω     86.00 113.00   1.00   10.00    --  105.59-125.00 120.00   27
 68  ω     46.00 129.00   1.00   10.00    --  105.59 -61.00-120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1828774000
_diffrn_orient_matrix_UB_12      0.0397082000
_diffrn_orient_matrix_UB_13      0.0549297000
_diffrn_orient_matrix_UB_21      -0.0173931000
_diffrn_orient_matrix_UB_22      0.0439851000
_diffrn_orient_matrix_UB_23      -0.1182739000
_diffrn_orient_matrix_UB_31      -0.0437923000
_diffrn_orient_matrix_UB_32      -0.1241149000
_diffrn_orient_matrix_UB_33      -0.0066297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4165
_reflns_number_total             4510
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.053
_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)+(0.0676P)²+0.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: F4(0.6) F5(0.6) F6(0.6) F7(0.4) F8(0.4) F9(0.4)
3.a Riding coordinates:
 N1(H1), N2(H2), N4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C8(H8), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
F1 F 0.7651(2) 0.91679(13) 0.67699(14) 0.0986(5) Uani 1 1 d . . . . .
F2 F 0.6237(3) 0.80682(14) 0.81142(12) 0.1179(7) Uani 1 1 d . . . . .
F3 F 0.5271(3) 0.89914(16) 0.6842(2) 0.1449(10) Uani 1 1 d . . . . .
N1 N 0.74182(16) 0.35996(11) 0.44266(10) 0.0393(3) Uani 1 1 d . . . . .
H1 H 0.732051 0.443672 0.427902 0.047 Uiso 1 1 d R U . . .
N2 N 0.98617(16) 0.49769(11) 0.32151(11) 0.0421(3) Uani 1 1 d . . . . .
H2 H 0.967453 0.460090 0.394749 0.051 Uiso 1 1 d R U . . .
N3 N 0.89660(17) 0.64946(11) 0.47117(11) 0.0421(3) Uani 1 1 d . . . . .
N4 N 0.65705(16) 0.53685(11) 0.61273(11) 0.0407(3) Uani 1 1 d . . . . .
H4 H 0.749510 0.537676 0.546416 0.049 Uiso 1 1 d R U . . .
N5 N 0.1670(2) -0.08505(16) 1.05620(15) 0.0684(5) Uani 1 1 d . . . . .
C1 C 0.55436(18) 0.33778(13) 0.63997(13) 0.0394(3) Uani 1 1 d . . . . .
C2 C 0.64131(18) 0.29583(13) 0.53616(13) 0.0390(3) Uani 1 1 d . . . . .
C3 C 0.6563(2) 0.17922(15) 0.50606(15) 0.0496(4) Uani 1 1 d . . . . .
H3 H 0.603648 0.115375 0.552547 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7596(2) 0.17546(15) 0.39870(16) 0.0513(4) Uani 1 1 d . . . . .
H4A H 0.787791 0.109017 0.359561 0.062 Uiso 1 1 calc R U . . .
C5 C 0.8176(2) 0.28938(14) 0.35574(13) 0.0418(3) Uani 1 1 d . . . . .
C6 C 0.9314(2) 0.32941(15) 0.25221(13) 0.0450(4) Uani 1 1 d . . . . .
C7 C 1.0020(2) 0.43758(15) 0.23208(13) 0.0440(4) Uani 1 1 d . . . . .
C8 C 1.0796(2) 0.51420(18) 0.13401(15) 0.0564(5) Uani 1 1 d . . . . .
H8 H 1.109281 0.497336 0.059654 0.068 Uiso 1 1 calc R U . . .
C9 C 1.1037(2) 0.61685(18) 0.16682(15) 0.0548(4) Uani 1 1 d . . . . .
H9 H 1.151698 0.681613 0.118771 0.066 Uiso 1 1 calc R U . . .
C10 C 1.04304(19) 0.60748(14) 0.28588(14) 0.0428(4) Uani 1 1 d . . . . .
C11 C 1.00076(19) 0.68651(14) 0.36809(14) 0.0423(4) Uani 1 1 d . . . . .
C12 C 1.0252(2) 0.80874(15) 0.36362(16) 0.0509(4) Uani 1 1 d . . . . .
H12 H 1.093020 0.854643 0.303297 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9306(2) 0.84463(15) 0.46400(16) 0.0520(4) Uani 1 1 d . . . . .
H13 H 0.922219 0.919990 0.485773 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8445(2) 0.74472(13) 0.53163(14) 0.0434(4) Uani 1 1 d . . . . .
C15 C 0.7150(2) 0.73399(14) 0.63396(15) 0.0462(4) Uani 1 1 d . . . . .
C16 C 0.6262(2) 0.63283(14) 0.67317(14) 0.0451(4) Uani 1 1 d . . . . .
C17 C 0.4950(2) 0.60558(17) 0.77421(16) 0.0567(5) Uani 1 1 d . . . . .
H17 H 0.446482 0.654720 0.830942 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4534(2) 0.49635(16) 0.77349(15) 0.0536(4) Uani 1 1 d . . . . .
H18 H 0.371404 0.457521 0.829849 0.064 Uiso 1 1 calc R U . . .
C19 C 0.55599(18) 0.45034(14) 0.67211(13) 0.0407(3) Uani 1 1 d . . . . .
C20 C 0.9721(3) 0.25659(19) 0.15596(16) 0.0594(5) Uani 1 1 d . . . . .
C21 C 0.6574(3) 0.83779(17) 0.70145(18) 0.0610(5) Uani 1 1 d . . . . .
C22 C 0.45948(18) 0.24999(14) 0.73079(13) 0.0406(3) Uani 1 1 d . . . . .
C23 C 0.3326(2) 0.19683(16) 0.71900(14) 0.0475(4) Uani 1 1 d . . . . .
H23 H 0.301735 0.218325 0.653832 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2519(2) 0.11255(16) 0.80270(15) 0.0485(4) Uani 1 1 d . . . . .
H24 H 0.167064 0.077798 0.793895 0.058 Uiso 1 1 calc R U . . .
C25 C 0.29790(19) 0.07994(14) 0.90004(13) 0.0428(4) Uani 1 1 d . . . . .
C26 C 0.4230(2) 0.13327(16) 0.91353(14) 0.0482(4) Uani 1 1 d . . . . .
H26 H 0.452920 0.112330 0.979153 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5029(2) 0.21719(15) 0.82969(14) 0.0474(4) Uani 1 1 d . . . . .
H27 H 0.586836 0.252463 0.839103 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2211(2) -0.01144(16) 0.98650(15) 0.0499(4) Uani 1 1 d . . . . .
F4 F 0.8454(5) 0.2445(5) 0.1237(5) 0.129(2) Uani 0.6 1 d . . P A 1
F5 F 1.0896(10) 0.2900(7) 0.0653(5) 0.104(2) Uani 0.6 1 d . . P A 1
F6 F 1.0247(7) 0.1421(5) 0.1861(5) 0.0982(17) Uani 0.6 1 d . . P A 1
F7 F 0.8823(10) 0.3077(6) 0.0899(5) 0.098(2) Uani 0.4 1 d . . P A 2
F8 F 1.1193(14) 0.2677(13) 0.0890(9) 0.130(5) Uani 0.4 1 d . . P A 2
F9 F 0.9488(11) 0.1497(6) 0.1786(6) 0.105(3) Uani 0.4 1 d . . P A 2


_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
F1 C21 1.322(3) . ?
F2 C21 1.316(3) . ?
F3 C21 1.303(3) . ?
N1 H1 0.9396 . ?
N1 C2 1.3835(19) . ?
N1 C5 1.392(2) . ?
N2 H2 0.9239 . ?
N2 C7 1.370(2) . ?
N2 C10 1.366(2) . ?
N3 C11 1.357(2) . ?
N3 C14 1.365(2) . ?
N4 H4 0.9489 . ?
N4 C16 1.379(2) . ?
N4 C19 1.373(2) . ?
N5 C28 1.141(2) . ?
C1 C2 1.398(2) . ?
C1 C19 1.411(2) . ?
C1 C22 1.496(2) . ?
C2 C3 1.418(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.421(2) . ?
C5 C6 1.405(2) . ?
C6 C7 1.407(2) . ?
C6 C20 1.497(2) . ?
C7 C8 1.420(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(2) . ?
C10 C11 1.405(2) . ?
C11 C12 1.430(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.449(2) . ?
C14 C15 1.405(3) . ?
C15 C16 1.413(2) . ?
C15 C21 1.499(2) . ?
C16 C17 1.426(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.425(2) . ?
C20 F4 1.322(4) . ?
C20 F5 1.303(7) . ?
C20 F6 1.355(6) . ?
C20 F7 1.332(6) . ?
C20 F8 1.290(10) . ?
C20 F9 1.237(7) . ?
C22 C23 1.391(2) . ?
C22 C27 1.395(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(2) . ?
C25 C26 1.388(2) . ?
C25 C28 1.440(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(2) . ?
C27 H27 0.9300 . ?

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 N1 H1 124.2 . . ?
C2 N1 C5 111.19(13) . . ?
C5 N1 H1 121.1 . . ?
C7 N2 H2 122.5 . . ?
C10 N2 H2 123.6 . . ?
C10 N2 C7 111.71(13) . . ?
C11 N3 C14 108.21(13) . . ?
C16 N4 H4 116.5 . . ?
C19 N4 H4 132.6 . . ?
C19 N4 C16 110.18(13) . . ?
C2 C1 C19 127.51(14) . . ?
C2 C1 C22 116.33(14) . . ?
C19 C1 C22 115.95(14) . . ?
N1 C2 C1 125.94(14) . . ?
N1 C2 C3 105.36(14) . . ?
C1 C2 C3 128.55(14) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 C2 109.27(15) . . ?
C4 C3 H3 125.4 . . ?
C3 C4 H4A 125.5 . . ?
C3 C4 C5 109.05(15) . . ?
C5 C4 H4A 125.5 . . ?
N1 C5 C4 105.12(14) . . ?
N1 C5 C6 123.80(15) . . ?
C6 C5 C4 131.02(16) . . ?
C5 C6 C7 123.58(15) . . ?
C5 C6 C20 118.15(16) . . ?
C7 C6 C20 118.17(16) . . ?
N2 C7 C6 119.48(14) . . ?
N2 C7 C8 105.05(15) . . ?
C6 C7 C8 135.12(16) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 C7 108.84(15) . . ?
C9 C8 H8 125.6 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.15(15) . . ?
C10 C9 H9 125.9 . . ?
N2 C10 C9 106.21(15) . . ?
N2 C10 C11 116.24(14) . . ?
C11 C10 C9 136.12(15) . . ?
N3 C11 C10 116.52(14) . . ?
N3 C11 C12 109.46(15) . . ?
C10 C11 C12 133.34(15) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.73(15) . . ?
C13 C12 H12 126.6 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.77(15) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 107.68(15) . . ?
N3 C14 C15 118.82(14) . . ?
C15 C14 C13 133.09(16) . . ?
C14 C15 C16 123.21(15) . . ?
C14 C15 C21 119.30(16) . . ?
C16 C15 C21 117.30(17) . . ?
N4 C16 C15 122.66(15) . . ?
N4 C16 C17 106.35(15) . . ?
C15 C16 C17 130.99(16) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 C16 108.37(16) . . ?
C18 C17 H17 125.8 . . ?
C17 C18 H18 125.6 . . ?
C17 C18 C19 108.73(16) . . ?
C19 C18 H18 125.6 . . ?
N4 C19 C1 127.02(14) . . ?
N4 C19 C18 106.34(14) . . ?
C1 C19 C18 126.64(15) . . ?
F4 C20 C6 114.4(2) . . ?
F4 C20 F6 102.7(4) . . ?
F5 C20 C6 116.2(4) . . ?
F5 C20 F4 107.5(5) . . ?
F5 C20 F6 103.5(5) . . ?
F6 C20 C6 111.1(3) . . ?
F7 C20 C6 107.0(3) . . ?
F8 C20 C6 111.3(6) . . ?
F8 C20 F7 102.0(7) . . ?
F9 C20 C6 118.1(4) . . ?
F9 C20 F7 107.5(5) . . ?
F9 C20 F8 109.6(8) . . ?
F1 C21 C15 114.14(18) . . ?
F2 C21 F1 104.32(17) . . ?
F2 C21 C15 113.52(16) . . ?
F3 C21 F1 104.54(19) . . ?
F3 C21 F2 107.4(2) . . ?
F3 C21 C15 112.17(17) . . ?
C23 C22 C1 122.48(14) . . ?
C23 C22 C27 118.57(14) . . ?
C27 C22 C1 118.92(14) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.96(15) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.72(15) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C28 121.06(15) . . ?
C26 C25 C24 119.95(14) . . ?
C26 C25 C28 118.97(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.95(15) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.85(15) . . ?
C26 C27 H27 119.6 . . ?
N5 C28 C25 176.8(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
N1 C2 C3 C4 -0.82(18) . . . . ?
N1 C5 C6 C7 11.1(2) . . . . ?
N1 C5 C6 C20 -165.08(15) . . . . ?
N2 C7 C8 C9 -1.5(2) . . . . ?
N2 C10 C11 N3 -5.5(2) . . . . ?
N2 C10 C11 C12 -174.85(16) . . . . ?
N3 C11 C12 C13 -1.75(18) . . . . ?
N3 C14 C15 C16 -5.6(2) . . . . ?
N3 C14 C15 C21 179.63(15) . . . . ?
N4 C16 C17 C18 1.2(2) . . . . ?
C1 C2 C3 C4 -176.57(16) . . . . ?
C1 C22 C23 C24 177.39(16) . . . . ?
C1 C22 C27 C26 -177.47(16) . . . . ?
C2 N1 C5 C4 0.14(17) . . . . ?
C2 N1 C5 C6 -177.43(14) . . . . ?
C2 C1 C19 N4 -7.9(3) . . . . ?
C2 C1 C19 C18 172.68(16) . . . . ?
C2 C1 C22 C23 -61.5(2) . . . . ?
C2 C1 C22 C27 116.48(17) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 N1 -0.66(19) . . . . ?
C3 C4 C5 C6 176.66(17) . . . . ?
C4 C5 C6 C7 -165.76(17) . . . . ?
C4 C5 C6 C20 18.0(3) . . . . ?
C5 N1 C2 C1 176.30(14) . . . . ?
C5 N1 C2 C3 0.40(16) . . . . ?
C5 C6 C7 N2 12.9(2) . . . . ?
C5 C6 C7 C8 -159.17(19) . . . . ?
C5 C6 C20 F4 60.4(4) . . . . ?
C5 C6 C20 F5 -173.4(4) . . . . ?
C5 C6 C20 F6 -55.4(3) . . . . ?
C5 C6 C20 F7 98.5(4) . . . . ?
C5 C6 C20 F8 -150.9(7) . . . . ?
C5 C6 C20 F9 -22.8(5) . . . . ?
C6 C7 C8 C9 171.43(19) . . . . ?
C7 N2 C10 C9 -1.92(19) . . . . ?
C7 N2 C10 C11 166.63(13) . . . . ?
C7 C6 C20 F4 -116.1(4) . . . . ?
C7 C6 C20 F5 10.1(5) . . . . ?
C7 C6 C20 F6 128.2(3) . . . . ?
C7 C6 C20 F7 -78.0(4) . . . . ?
C7 C6 C20 F8 32.7(7) . . . . ?
C7 C6 C20 F9 160.7(5) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C9 C10 N2 0.9(2) . . . . ?
C8 C9 C10 C11 -164.19(19) . . . . ?
C9 C10 C11 N3 158.52(18) . . . . ?
C9 C10 C11 C12 -10.8(3) . . . . ?
C10 N2 C7 C6 -172.15(14) . . . . ?
C10 N2 C7 C8 2.10(18) . . . . ?
C10 C11 C12 C13 168.13(17) . . . . ?
C11 N3 C14 C13 -3.93(17) . . . . ?
C11 N3 C14 C15 169.60(14) . . . . ?
C11 C12 C13 C14 -0.68(18) . . . . ?
C12 C13 C14 N3 2.86(18) . . . . ?
C12 C13 C14 C15 -169.38(17) . . . . ?
C13 C14 C15 C16 166.00(17) . . . . ?
C13 C14 C15 C21 -8.8(3) . . . . ?
C14 N3 C11 C10 -168.21(13) . . . . ?
C14 N3 C11 C12 3.59(17) . . . . ?
C14 C15 C16 N4 -1.4(2) . . . . ?
C14 C15 C16 C17 178.73(17) . . . . ?
C14 C15 C21 F1 -19.9(2) . . . . ?
C14 C15 C21 F2 -139.30(19) . . . . ?
C14 C15 C21 F3 98.8(2) . . . . ?
C15 C16 C17 C18 -178.95(18) . . . . ?
C16 N4 C19 C1 -177.82(15) . . . . ?
C16 N4 C19 C18 1.72(17) . . . . ?
C16 C15 C21 F1 164.96(17) . . . . ?
C16 C15 C21 F2 45.6(3) . . . . ?
C16 C15 C21 F3 -76.4(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 N4 -0.9(2) . . . . ?
C17 C18 C19 C1 178.60(16) . . . . ?
C19 N4 C16 C15 178.31(14) . . . . ?
C19 N4 C16 C17 -1.81(18) . . . . ?
C19 C1 C2 N1 -2.7(2) . . . . ?
C19 C1 C2 C3 172.21(15) . . . . ?
C19 C1 C22 C23 123.40(17) . . . . ?
C19 C1 C22 C27 -58.7(2) . . . . ?
C20 C6 C7 N2 -170.85(15) . . . . ?
C20 C6 C7 C8 17.0(3) . . . . ?
C21 C15 C16 N4 173.49(15) . . . . ?
C21 C15 C16 C17 -6.4(3) . . . . ?
C22 C1 C2 N1 -177.23(13) . . . . ?
C22 C1 C2 C3 -2.3(2) . . . . ?
C22 C1 C19 N4 166.64(14) . . . . ?
C22 C1 C19 C18 -12.8(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C25 C28 -177.19(16) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C28 C25 C26 C27 177.23(16) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.689
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Heptane'
####################################################################### 
# 
# 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_pgj277
_database_code_depnum_ccdc_archive 'CCDC 2267227'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille University, Spectropole
France
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-perfluoropropyl-10-(4-cyanophenyl)-corrole
_chemical_formula_moiety         'C0.5 H Cl, C32 H15 F14 N5'
_chemical_formula_sum            'C32.50 H16 Cl F14 N5'
_chemical_formula_weight         777.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c32 h15 f14 n5'
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'
Cl Cl 0.3639 0.7018 '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'

_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                   9.21263(19)
_cell_length_b                   12.5354(2)
_cell_length_c                   15.5289(3)
_cell_angle_alpha                111.2842(18)
_cell_angle_beta                 103.5014(18)
_cell_angle_gamma                95.1944(16)
_cell_volume                     1594.14(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18302
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.7210
_cell_measurement_theta_min      3.1660
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.889
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -53.00   1.00    2.50    --  -40.79 -57.00  46.00   56
  2  ω    -48.00 -14.00   1.00    2.50    --  -40.79 -57.00  46.00   34
  3  ω     88.00 113.00   1.00    2.50    --   40.79  57.00-171.00   25
  4  ω     14.00  41.00   1.00    2.50    --   40.79  57.00-171.00   27
  5  ω     57.00 130.00   1.00   15.00    --  105.59 -57.00  46.00   73
  6  ω     84.00 116.00   1.00   15.00    --  105.59  57.00-171.00   32
  7  ω    -69.00  32.00   1.00    2.50    --  -40.79  57.00-171.00  101
  8  ω    -81.00 -56.00   1.00    2.50    --  -40.79 -77.00-150.00   25
  9  ω    -43.00  -8.00   1.00    2.50    --  -40.79 -77.00-150.00   35
 10  ω   -114.00 -17.00   1.00    2.50    --  -40.79 -38.00 120.00   97
 11  ω     23.00  97.00   1.00    2.50    --   40.79-125.00  30.00   74
 12  ω    -23.00  27.00   1.00    2.50    --   40.79 -57.00  46.00   50
 13  ω      9.00  35.00   1.00    2.50    --   42.00  79.00-166.18   26
 14  ω     11.00  36.00   1.00    2.50    --   46.00  84.00-149.93   25
 15  ω     13.00  39.00   1.00    2.50    --   46.00  79.00-100.68   26
 16  ω     16.00  43.00   1.00    2.50    --   50.00  82.00  47.57   27
 17  ω     17.00  42.00   1.00    2.50    --   50.00  78.00 -51.38   25
 18  ω     16.00  41.00   1.00    2.50    --   50.00  81.00 150.32   25
 19  ω     16.00  41.00   1.00    2.50    --   50.00  82.00 102.64   25
 20  ω     26.00  54.00   1.00    2.50    --   58.00  75.00  -7.48   28
 21  ω     31.00  56.00   1.00    2.50    --   62.00  75.00  96.01   25
 22  ω     30.00  59.00   1.00    2.50    --   62.00  77.00-167.19   29
 23  ω     30.00  56.00   1.00    2.50    --   62.00  77.00  15.55   26
 24  ω     30.00  56.00   1.00    2.50    --   62.00  77.00 -62.03   26
 25  ω     31.00  57.00   1.00    2.50    --   62.00  75.00-123.02   26
 26  ω     36.00  62.00   1.00    2.50    --   66.00  72.00 153.48   26
 27  ω     33.00  63.00   1.00    2.50    --   66.00  77.00-106.59   30
 28  ω     37.00  63.00   1.00    2.50    --   70.00  77.00-164.79   26
 29  ω     39.00  66.00   1.00    2.50    --   70.00  75.00  30.53   27
 30  ω     40.00  69.00   1.00    2.50    --   70.00  77.00  47.72   29
 31  ω     48.00  74.00   1.00   15.00    --   74.00  63.00 132.41   26
 32  ω     42.00  69.00   1.00   15.00    --   74.00  76.00 150.20   27
 33  ω     42.00  74.00   1.00   15.00    --   74.00  75.00 -22.19   32
 34  ω     46.00  77.00   1.00   15.00    --   78.00  74.00 -53.25   31
 35  ω     48.00  78.00   1.00   15.00    --   78.00  73.00 -98.57   30
 36  ω     53.00  87.00   1.00   15.00    --   82.00  62.00  18.51   34
 37  ω     89.00 155.00   1.00   15.00    --   82.00  77.00  81.58   66
 38  ω     52.00  80.00   1.00   15.00    --   82.00  77.00  81.58   28
 39  ω     51.00  80.00   1.00   15.00    --   82.00  70.00-119.00   29
 40  ω    104.00 153.00   1.00   15.00    --   82.00  62.00  18.51   49
 41  ω     55.00  86.00   1.00   15.00    --   86.00  69.00  54.78   31
 42  ω     54.00  80.00   1.00   15.00    --   86.00  75.00 124.93   26
 43  ω    101.00 159.00   1.00   15.00    --   94.00  72.00 167.11   58
 44  ω     63.00  89.00   1.00   15.00    --   94.00  72.00 167.11   26
 45  ω     66.00 101.00   1.00   15.00    --   94.00  69.00-102.53   35
 46  ω    104.00 170.00   1.00   15.00    --   98.00  71.00-117.14   66
 47  ω     65.00  95.00   1.00   15.00    --   98.00  77.00-171.08   30
 48  ω     67.00  98.00   1.00   15.00    --   98.00  71.00-117.14   31
 49  ω     78.00 156.00   1.00   15.00    --  105.59  57.00 -46.68   78
 50  ω     84.00 154.00   1.00   15.00    --  105.59  61.00  90.00   70
 51  ω    147.00 178.00   1.00   15.00    --  105.59 125.00 -60.00   31
 52  ω     73.00  98.00   1.00   15.00    --  105.59  77.00 -60.00   25
 53  ω    110.00 159.00   1.00   15.00    --  105.59  77.00 -90.00   49
 54  ω     95.00 174.00   1.00   15.00    --  105.59 125.00  30.00   79
 55  ω     89.00 118.00   1.00   15.00    --  105.59-125.00  60.00   29
 56  ω     74.00 100.00   1.00   15.00    --  105.59  77.00 -90.00   26
 57  ω     32.00  85.00   1.00   15.00    --  105.59-125.00  60.00   53
 58  ω     73.00 108.00   1.00   15.00    --  105.59  77.00  60.00   35
 59  ω     74.00 117.00   1.00   15.00    --  105.59  77.00   0.00   43
 60  ω     73.00 172.00   1.00   15.00    --  105.59  77.00-150.00   99
 61  ω     76.00 166.00   1.00   15.00    --  105.59  64.00  29.23   90
 62  ω     77.00 171.00   1.00   15.00    --  105.59  77.00 120.00   94
 63  ω     25.00 109.00   1.00   15.00    --  105.59 -94.00  60.00   84
 64  ω     33.00 116.00   1.00   15.00    --  105.59-125.00 -90.00   83
 65  ω     73.00 174.00   1.00   15.00    --  105.59  77.00 -30.00  101
 66  ω     26.00  95.00   1.00   15.00    --  105.59 -94.00 -30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1413905000
_diffrn_orient_matrix_UB_12      0.0255765000
_diffrn_orient_matrix_UB_13      0.0349445000
_diffrn_orient_matrix_UB_21      -0.0851148000
_diffrn_orient_matrix_UB_22      -0.1251428000
_diffrn_orient_matrix_UB_23      -0.0674091000
_diffrn_orient_matrix_UB_31      0.0590742000
_diffrn_orient_matrix_UB_32      -0.0419209000
_diffrn_orient_matrix_UB_33      0.0811663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5676
_reflns_number_total             6238
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.085
_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)+(0.1315P)²+1.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2292
_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
2. Restrained distances
 Cl1-C33
 1.85 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C33: within 1.9A with sigma of 0.01 and sigma for terminal atoms of
0.001 within 1.9A
4. Others
 Fixed Sof: C33(0.5) H33A(0.5) H33B(0.5) F7(0.75) F8(0.25)
5.a Riding coordinates:
 N1(H1), N2(H2), N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C24(H24), C25(H25), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.8800(4) 0.9779(4) 0.9149(3) 0.2529(17) Uani 1 1 d D U . . .
C33 C 0.992(2) 0.8948(19) 0.9708(17) 0.217(5) Uani 0.5 1 d D U P . .
H33A H 1.051216 0.851543 0.930665 0.260 Uiso 0.5 1 calc R U P . .
H33B H 0.929554 0.841910 0.986121 0.260 Uiso 0.5 1 calc R U P . .
F1 F -0.0135(2) 0.50694(16) 0.15180(11) 0.0605(5) Uani 1 1 d . . . . .
F2 F -0.10861(19) 0.65865(18) 0.21210(13) 0.0621(5) Uani 1 1 d . . . . .
F3 F 0.1632(5) 0.7977(2) 0.2827(2) 0.1405(16) Uani 1 1 d . . . . .
F4 F 0.2771(3) 0.6595(3) 0.2466(3) 0.1253(13) Uani 1 1 d . . . . .
F5 F 0.2459(4) 0.7756(3) 0.1304(2) 0.1111(10) Uani 1 1 d . . . . .
F6 F 0.1717(7) 0.5909(4) 0.0681(3) 0.187(2) Uani 1 1 d . . . . .
F9 F 0.3469(2) 0.58705(18) 0.91717(13) 0.0694(5) Uani 1 1 d . . . . .
F10 F 0.2859(2) 0.7559(2) 0.94678(12) 0.0724(6) Uani 1 1 d . . . . .
F11 F 0.6170(3) 0.6709(3) 0.89898(19) 0.1115(10) Uani 1 1 d . . . . .
F12 F 0.5539(3) 0.8378(3) 0.9244(2) 0.1099(10) Uani 1 1 d . . . . .
F13 F 0.7428(3) 0.8260(3) 1.0792(2) 0.1309(12) Uani 1 1 d . . . . .
F14 F 0.5326(4) 0.8644(4) 1.0969(2) 0.1429(15) Uani 1 1 d . . . . .
F15 F 0.5760(6) 0.6991(4) 1.0788(3) 0.186(2) Uani 1 1 d . . . . .
N1 N 0.1393(2) 0.70032(18) 0.66866(15) 0.0429(5) Uani 1 1 d . . . . .
H1 H 0.081066 0.621601 0.629902 0.052 Uiso 1 1 d R U . . .
N2 N 0.0462(2) 0.67849(18) 0.48680(15) 0.0409(5) Uani 1 1 d . . . . .
H2 H 0.095074 0.623749 0.495148 0.049 Uiso 1 1 d R U . . .
N3 N 0.1688(2) 0.49683(17) 0.42142(14) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.2995(2) 0.52570(18) 0.62584(14) 0.0417(5) Uani 1 1 d . . . . .
H4 H 0.285232 0.574137 0.599657 0.050 Uiso 1 1 d R U . . .
N5 N 0.6459(5) -0.1119(3) 0.3268(3) 0.0954(12) Uani 1 1 d . . . . .
C1 C 0.0915(3) 0.7941(2) 0.65247(19) 0.0455(6) Uani 1 1 d . . . . .
C2 C 0.0325(3) 0.7784(2) 0.55615(19) 0.0432(5) Uani 1 1 d . . . . .
C3 C -0.0274(3) 0.8479(2) 0.5082(2) 0.0509(6) Uani 1 1 d . . . . .
H3 H -0.051685 0.920433 0.536975 0.061 Uiso 1 1 calc R U . . .
C4 C -0.0436(3) 0.7899(2) 0.4116(2) 0.0504(6) Uani 1 1 d . . . . .
H4A H -0.082512 0.815506 0.363291 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0099(3) 0.6831(2) 0.39850(18) 0.0411(5) Uani 1 1 d . . . . .
C6 C 0.0468(3) 0.5979(2) 0.32267(17) 0.0404(5) Uani 1 1 d . . . . .
C7 C 0.1288(3) 0.5115(2) 0.33542(17) 0.0401(5) Uani 1 1 d . . . . .
C8 C 0.1926(4) 0.4316(3) 0.2675(2) 0.0527(7) Uani 1 1 d . . . . .
H8 H 0.181758 0.423094 0.204198 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2698(4) 0.3724(3) 0.3121(2) 0.0527(7) Uani 1 1 d . . . . .
H9 H 0.323431 0.315670 0.285716 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2551(3) 0.4122(2) 0.40893(18) 0.0404(5) Uani 1 1 d . . . . .
C11 C 0.3238(3) 0.3705(2) 0.47931(18) 0.0406(5) Uani 1 1 d . . . . .
C12 C 0.3367(3) 0.4205(2) 0.57826(18) 0.0412(5) Uani 1 1 d . . . . .
C13 C 0.3865(3) 0.3757(2) 0.6499(2) 0.0480(6) Uani 1 1 d . . . . .
H13 H 0.416682 0.304305 0.639014 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3831(3) 0.4538(3) 0.7365(2) 0.0505(6) Uani 1 1 d . . . . .
H14 H 0.411915 0.445215 0.794763 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3279(3) 0.5511(2) 0.72355(18) 0.0443(6) Uani 1 1 d . . . . .
C16 C 0.3028(3) 0.6537(2) 0.79024(18) 0.0469(6) Uani 1 1 d . . . . .
C17 C 0.2266(3) 0.7341(2) 0.76267(18) 0.0475(6) Uani 1 1 d . . . . .
C18 C 0.2296(4) 0.8550(3) 0.8074(2) 0.0613(8) Uani 1 1 d . . . . .
H18 H 0.278885 0.902366 0.871689 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1481(4) 0.8912(3) 0.7405(2) 0.0588(7) Uani 1 1 d . . . . .
H19 H 0.132978 0.966889 0.751723 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0160(3) 0.6108(2) 0.22777(19) 0.0468(6) Uani 1 1 d . . . . .
C21 C 0.1481(3) 0.6903(3) 0.2201(2) 0.0555(7) Uani 1 1 d . . . . .
C22 C 0.1367(6) 0.6981(6) 0.1250(4) 0.1062(18) Uani 1 1 d . . . . .
C23 C 0.3926(3) 0.2649(2) 0.44666(19) 0.0427(6) Uani 1 1 d . . . . .
C24 C 0.3105(3) 0.1641(2) 0.3669(2) 0.0506(6) Uani 1 1 d . . . . .
H24 H 0.211526 0.162910 0.334236 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3737(3) 0.0667(2) 0.3359(2) 0.0574(7) Uani 1 1 d . . . . .
H25 H 0.318059 0.000612 0.282297 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5221(3) 0.0673(2) 0.3853(2) 0.0545(7) Uani 1 1 d . . . . .
C27 C 0.6038(3) 0.1662(3) 0.4651(2) 0.0550(7) Uani 1 1 d . . . . .
H27 H 0.701498 0.166529 0.499148 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5403(3) 0.2640(2) 0.4942(2) 0.0500(6) Uani 1 1 d . . . . .
H28 H 0.597326 0.330765 0.546638 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5904(4) -0.0333(3) 0.3527(3) 0.0683(9) Uani 1 1 d . . . . .
C30 C 0.3637(3) 0.6828(3) 0.89715(19) 0.0541(7) Uani 1 1 d . . . . .
C31 C 0.5331(4) 0.7417(3) 0.9417(2) 0.0660(8) Uani 1 1 d . . . . .
C32 C 0.5985(5) 0.7792(5) 1.0505(3) 0.0947(14) Uani 1 1 d . . . . .
F7 F 0.0111(5) 0.6804(5) 0.0677(3) 0.1158(15) Uani 0.75 1 d . . P A 1
F8 F 0.0350(11) 0.8026(13) 0.1499(12) 0.122(5) Uani 0.25 1 d . . P A 2


_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
Cl1 C33 1.829(5) . ?
Cl1 C33 1.93(3) 2_777 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
F1 C20 1.353(3) . ?
F2 C20 1.356(3) . ?
F3 C21 1.316(4) . ?
F4 C21 1.304(4) . ?
F5 C22 1.299(5) . ?
F6 C22 1.428(8) . ?
F9 C30 1.349(4) . ?
F10 C30 1.346(4) . ?
F11 C31 1.327(4) . ?
F12 C31 1.333(5) . ?
F13 C32 1.305(5) . ?
F14 C32 1.339(6) . ?
F15 C32 1.252(6) . ?
N1 H1 0.9726 . ?
N1 C1 1.376(3) . ?
N1 C17 1.378(3) . ?
N2 H2 0.8851 . ?
N2 C2 1.363(3) . ?
N2 C5 1.357(3) . ?
N3 C7 1.384(3) . ?
N3 C10 1.367(3) . ?
N4 H4 0.8486 . ?
N4 C12 1.376(3) . ?
N4 C15 1.386(3) . ?
N5 C29 1.136(4) . ?
C1 C2 1.400(4) . ?
C1 C19 1.403(4) . ?
C2 C3 1.409(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.430(4) . ?
C5 C6 1.408(4) . ?
C6 C7 1.420(3) . ?
C6 C20 1.505(3) . ?
C7 C8 1.445(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.332(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.446(4) . ?
C10 C11 1.422(4) . ?
C11 C12 1.404(4) . ?
C11 C23 1.492(3) . ?
C12 C13 1.423(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.424(4) . ?
C15 C16 1.407(4) . ?
C16 C17 1.412(4) . ?
C16 C30 1.514(4) . ?
C17 C18 1.414(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.557(4) . ?
C21 C22 1.495(5) . ?
C22 F7 1.228(6) . ?
C22 F8 1.663(15) . ?
C23 C24 1.399(4) . ?
C23 C28 1.391(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(4) . ?
C26 C27 1.385(4) . ?
C26 C29 1.440(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9300 . ?
C30 C31 1.541(4) . ?
C31 C32 1.528(5) . ?

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
C33 Cl1 C33 80.9(10) . 2_777 ?
Cl1 C33 Cl1 99.1(10) . 2_777 ?
Cl1 C33 H33A 111.9 2_777 . ?
Cl1 C33 H33A 111.9 . . ?
Cl1 C33 H33B 111.9 . . ?
Cl1 C33 H33B 111.9 2_777 . ?
H33A C33 H33B 109.6 . . ?
C1 N1 H1 120.6 . . ?
C1 N1 C17 111.0(2) . . ?
C17 N1 H1 122.7 . . ?
C2 N2 H2 127.6 . . ?
C5 N2 H2 118.9 . . ?
C5 N2 C2 111.5(2) . . ?
C10 N3 C7 106.8(2) . . ?
C12 N4 H4 121.0 . . ?
C12 N4 C15 111.4(2) . . ?
C15 N4 H4 125.6 . . ?
N1 C1 C2 116.8(2) . . ?
N1 C1 C19 106.5(2) . . ?
C2 C1 C19 134.9(3) . . ?
N2 C2 C1 117.5(2) . . ?
N2 C2 C3 106.5(2) . . ?
C1 C2 C3 135.6(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 H3 126.0 . . ?
C3 C4 H4A 126.1 . . ?
C3 C4 C5 107.9(2) . . ?
C5 C4 H4A 126.1 . . ?
N2 C5 C4 105.7(2) . . ?
N2 C5 C6 118.6(2) . . ?
C6 C5 C4 135.1(2) . . ?
C5 C6 C7 123.1(2) . . ?
C5 C6 C20 117.3(2) . . ?
C7 C6 C20 119.0(2) . . ?
N3 C7 C6 123.2(2) . . ?
N3 C7 C8 108.7(2) . . ?
C6 C7 C8 128.0(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 C7 107.6(2) . . ?
C9 C8 H8 126.2 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.7(2) . . ?
C10 C9 H9 126.2 . . ?
N3 C10 C9 109.2(2) . . ?
N3 C10 C11 126.4(2) . . ?
C11 C10 C9 124.4(2) . . ?
C10 C11 C23 117.8(2) . . ?
C12 C11 C10 126.3(2) . . ?
C12 C11 C23 115.9(2) . . ?
N4 C12 C11 125.6(2) . . ?
N4 C12 C13 105.4(2) . . ?
C11 C12 C13 129.0(2) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 C12 109.2(2) . . ?
C14 C13 H13 125.4 . . ?
C13 C14 H14 125.6 . . ?
C13 C14 C15 108.8(2) . . ?
C15 C14 H14 125.6 . . ?
N4 C15 C14 105.3(2) . . ?
N4 C15 C16 123.9(2) . . ?
C16 C15 C14 130.8(2) . . ?
C15 C16 C17 123.1(2) . . ?
C15 C16 C30 119.3(3) . . ?
C17 C16 C30 117.5(2) . . ?
N1 C17 C16 119.5(2) . . ?
N1 C17 C18 105.4(2) . . ?
C16 C17 C18 134.6(3) . . ?
C17 C18 H18 125.5 . . ?
C19 C18 C17 109.0(3) . . ?
C19 C18 H18 125.5 . . ?
C1 C19 H19 126.0 . . ?
C18 C19 C1 108.0(3) . . ?
C18 C19 H19 126.0 . . ?
F1 C20 F2 105.6(2) . . ?
F1 C20 C6 112.4(2) . . ?
F1 C20 C21 107.1(2) . . ?
F2 C20 C6 111.2(2) . . ?
F2 C20 C21 106.0(2) . . ?
C6 C20 C21 113.9(2) . . ?
F3 C21 C20 109.0(3) . . ?
F3 C21 C22 106.2(4) . . ?
F4 C21 F3 104.9(3) . . ?
F4 C21 C20 110.1(3) . . ?
F4 C21 C22 107.6(4) . . ?
C22 C21 C20 118.2(3) . . ?
F5 C22 F6 102.7(5) . . ?
F5 C22 C21 112.1(4) . . ?
F5 C22 F8 88.0(5) . . ?
F6 C22 C21 104.2(4) . . ?
F6 C22 F8 156.0(7) . . ?
C21 C22 F8 91.2(6) . . ?
F7 C22 F5 119.3(5) . . ?
F7 C22 F6 93.2(5) . . ?
F7 C22 C21 119.8(4) . . ?
C24 C23 C11 120.8(2) . . ?
C28 C23 C11 121.1(2) . . ?
C28 C23 C24 118.1(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C29 120.4(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 C29 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
N5 C29 C26 179.0(4) . . ?
F9 C30 C16 111.8(2) . . ?
F9 C30 C31 106.9(3) . . ?
F10 C30 F9 106.1(2) . . ?
F10 C30 C16 110.4(2) . . ?
F10 C30 C31 106.6(3) . . ?
C16 C30 C31 114.7(2) . . ?
F11 C31 F12 107.4(3) . . ?
F11 C31 C30 109.5(3) . . ?
F11 C31 C32 107.5(4) . . ?
F12 C31 C30 108.6(3) . . ?
F12 C31 C32 106.4(3) . . ?
C32 C31 C30 116.9(3) . . ?
F13 C32 F14 104.7(4) . . ?
F13 C32 C31 111.1(4) . . ?
F14 C32 C31 109.4(4) . . ?
F15 C32 F13 110.9(5) . . ?
F15 C32 F14 106.5(5) . . ?
F15 C32 C31 113.7(4) . . ?

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
C33 Cl1 C33 Cl1 -0.003(2) 2_777 . . 2_777 ?
F1 C20 C21 F3 169.5(3) . . . . ?
F1 C20 C21 F4 -75.9(3) . . . . ?
F1 C20 C21 C22 48.2(5) . . . . ?
F2 C20 C21 F3 57.1(3) . . . . ?
F2 C20 C21 F4 171.7(3) . . . . ?
F2 C20 C21 C22 -64.2(4) . . . . ?
F3 C21 C22 F5 50.9(6) . . . . ?
F3 C21 C22 F6 161.2(4) . . . . ?
F3 C21 C22 F7 -96.5(7) . . . . ?
F3 C21 C22 F8 -37.4(6) . . . . ?
F4 C21 C22 F5 -61.0(6) . . . . ?
F4 C21 C22 F6 49.3(5) . . . . ?
F4 C21 C22 F7 151.6(6) . . . . ?
F4 C21 C22 F8 -149.3(5) . . . . ?
F9 C30 C31 F11 63.7(3) . . . . ?
F9 C30 C31 F12 -179.2(3) . . . . ?
F9 C30 C31 C32 -58.8(4) . . . . ?
F10 C30 C31 F11 176.8(3) . . . . ?
F10 C30 C31 F12 -66.2(3) . . . . ?
F10 C30 C31 C32 54.3(5) . . . . ?
F11 C31 C32 F13 55.4(6) . . . . ?
F11 C31 C32 F14 170.5(4) . . . . ?
F11 C31 C32 F15 -70.7(6) . . . . ?
F12 C31 C32 F13 -59.5(6) . . . . ?
F12 C31 C32 F14 55.6(5) . . . . ?
F12 C31 C32 F15 174.5(5) . . . . ?
N1 C1 C2 N2 -8.8(4) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
N1 C1 C19 C18 0.7(4) . . . . ?
N1 C17 C18 C19 -1.0(4) . . . . ?
N2 C2 C3 C4 -1.9(3) . . . . ?
N2 C5 C6 C7 -4.1(4) . . . . ?
N2 C5 C6 C20 -175.4(2) . . . . ?
N3 C7 C8 C9 -0.8(3) . . . . ?
N3 C10 C11 C12 -11.0(4) . . . . ?
N3 C10 C11 C23 170.5(2) . . . . ?
N4 C12 C13 C14 -1.9(3) . . . . ?
N4 C15 C16 C17 8.9(4) . . . . ?
N4 C15 C16 C30 -169.0(2) . . . . ?
C1 N1 C17 C16 -171.7(2) . . . . ?
C1 N1 C17 C18 1.4(3) . . . . ?
C1 C2 C3 C4 170.0(3) . . . . ?
C2 N2 C5 C4 -5.3(3) . . . . ?
C2 N2 C5 C6 167.5(2) . . . . ?
C2 C1 C19 C18 -162.9(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 N2 3.9(3) . . . . ?
C3 C4 C5 C6 -167.0(3) . . . . ?
C4 C5 C6 C7 166.0(3) . . . . ?
C4 C5 C6 C20 -5.3(4) . . . . ?
C5 N2 C2 C1 -169.0(2) . . . . ?
C5 N2 C2 C3 4.6(3) . . . . ?
C5 C6 C7 N3 5.7(4) . . . . ?
C5 C6 C7 C8 -169.9(3) . . . . ?
C5 C6 C20 F1 -151.3(2) . . . . ?
C5 C6 C20 F2 -33.1(3) . . . . ?
C5 C6 C20 C21 86.6(3) . . . . ?
C6 C7 C8 C9 175.3(3) . . . . ?
C6 C20 C21 F3 -65.5(4) . . . . ?
C6 C20 C21 F4 49.1(4) . . . . ?
C6 C20 C21 C22 173.3(4) . . . . ?
C7 N3 C10 C9 -0.1(3) . . . . ?
C7 N3 C10 C11 178.5(2) . . . . ?
C7 C6 C20 F1 37.0(3) . . . . ?
C7 C6 C20 F2 155.2(2) . . . . ?
C7 C6 C20 C21 -85.1(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 N3 -0.5(3) . . . . ?
C8 C9 C10 C11 -179.1(3) . . . . ?
C9 C10 C11 C12 167.4(3) . . . . ?
C9 C10 C11 C23 -11.2(4) . . . . ?
C10 N3 C7 C6 -175.8(2) . . . . ?
C10 N3 C7 C8 0.5(3) . . . . ?
C10 C11 C12 N4 -7.5(4) . . . . ?
C10 C11 C12 C13 171.4(3) . . . . ?
C10 C11 C23 C24 -50.2(3) . . . . ?
C10 C11 C23 C28 129.4(3) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C11 C23 C24 C25 179.5(3) . . . . ?
C11 C23 C28 C27 179.1(3) . . . . ?
C12 N4 C15 C14 -1.3(3) . . . . ?
C12 N4 C15 C16 179.1(2) . . . . ?
C12 C11 C23 C24 131.1(3) . . . . ?
C12 C11 C23 C28 -49.3(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 N4 0.1(3) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C17 -170.5(3) . . . . ?
C14 C15 C16 C30 11.5(4) . . . . ?
C15 N4 C12 C11 -179.0(2) . . . . ?
C15 N4 C12 C13 2.0(3) . . . . ?
C15 C16 C17 N1 17.0(4) . . . . ?
C15 C16 C17 C18 -153.7(3) . . . . ?
C15 C16 C30 F9 -40.0(4) . . . . ?
C15 C16 C30 F10 -157.8(3) . . . . ?
C15 C16 C30 C31 81.8(4) . . . . ?
C16 C17 C18 C19 170.7(3) . . . . ?
C16 C30 C31 F11 -60.7(4) . . . . ?
C16 C30 C31 F12 56.3(4) . . . . ?
C16 C30 C31 C32 176.7(4) . . . . ?
C17 N1 C1 C2 165.7(2) . . . . ?
C17 N1 C1 C19 -1.3(3) . . . . ?
C17 C16 C30 F9 141.9(3) . . . . ?
C17 C16 C30 F10 24.1(4) . . . . ?
C17 C16 C30 C31 -96.3(3) . . . . ?
C17 C18 C19 C1 0.2(4) . . . . ?
C19 C1 C2 N2 153.5(3) . . . . ?
C19 C1 C2 C3 -17.7(6) . . . . ?
C20 C6 C7 N3 176.9(2) . . . . ?
C20 C6 C7 C8 1.3(4) . . . . ?
C20 C21 C22 F5 173.6(4) . . . . ?
C20 C21 C22 F6 -76.1(5) . . . . ?
C20 C21 C22 F7 26.2(8) . . . . ?
C20 C21 C22 F8 85.3(6) . . . . ?
C23 C11 C12 N4 171.1(2) . . . . ?
C23 C11 C12 C13 -10.1(4) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 C29 -179.0(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C27 C28 C23 2.1(5) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?
C29 C26 C27 C28 177.7(3) . . . . ?
C30 C16 C17 N1 -165.0(2) . . . . ?
C30 C16 C17 C18 24.3(5) . . . . ?
C30 C31 C32 F13 179.0(4) . . . . ?
C30 C31 C32 F14 -66.0(5) . . . . ?
C30 C31 C32 F15 52.9(7) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.718
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Heptane'
####################################################################### 
# 
# 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_pgj301
_database_code_depnum_ccdc_archive 'CCDC 2267226'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille University, Spectropole
France
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        5,15-bis-trifluoromethyl-10-(p-tolyl)-corrole
_chemical_formula_moiety         '2(C28 H18 F6 N4), C6 H6'
_chemical_formula_sum            'C62 H42 F12 N8'
_chemical_formula_weight         1127.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c40 h18 f30 n4'
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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   23.5597(4)
_cell_length_b                   11.55887(18)
_cell_length_c                   19.1588(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2727(13)
_cell_angle_gamma                90
_cell_volume                     5208.88(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19843
_cell_measurement_temperature    295
_cell_measurement_theta_max      70.3090
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.594
_diffrn_reflns_theta_min         3.758
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  96.00   1.00    5.00    --    0.00 -18.00  64.00   50
  2  ω    -76.00  24.00   1.00    5.00    --    0.00 -18.00  64.00  100
  3  ω    -27.00 156.00   1.00   20.00    --   54.96 -18.00  64.00  183
  4  ω     94.00 121.00   1.00   30.00    --  109.93 -18.00  64.00   27
  5  ω     58.00 102.00   1.00    5.00    --    0.00 178.00   0.00   44
  6  ω    -62.00 -11.00   1.00   20.00    --  -54.96 -77.00  30.00   51
  7  ω    -78.00 -52.00   1.00   20.00    --  -54.96 -57.00 -60.00   26
  8  ω    -80.00 -41.00   1.00   20.00    --  -54.96 125.00 -30.00   39
  9  ω    -99.00 -12.00   1.00   20.00    --  -54.96 -77.00 -30.00   87
 10  ω    -56.00 -30.00   1.00   20.00    --  -54.96 -57.00 -30.00   26
 11  ω    -29.00  -4.00   1.00   20.00    --  -54.96 125.00 -30.00   25
 12  ω     15.00  91.00   1.00   20.00    --   54.96  77.00   0.00   76
 13  ω    110.00 148.00   1.00   20.00    --   54.96  57.00 120.00   38
 14  ω    110.00 142.00   1.00   20.00    --   54.96 125.00  60.00   32
 15  ω    105.00 142.00   1.00   20.00    --   54.96 125.00-150.00   37
 16  ω    132.00 157.00   1.00   20.00    --   54.96  77.00   0.00   25
 17  ω     33.00  58.00   1.00   20.00    --   54.96  77.00 -60.00   25
 18  ω     97.00 124.00   1.00   20.00    --   54.96 125.00 120.00   27
 19  ω     65.00  91.00   1.00   30.00    --  109.93  77.00 -11.77   26
 20  ω    134.00 161.00   1.00   30.00    --  109.93 111.00  90.00   27
 21  ω     67.00  93.00   1.00   30.00    --  109.93  63.00  30.00   26
 22  ω     65.00  91.00   1.00   30.00    --  109.93  77.00 -60.00   26
 23  ω     66.00  92.00   1.00   30.00    --  109.93  69.00  31.60   26
 24  ω     66.00 178.00   1.00   30.00    --  109.93  67.00 -85.30  112
 25  ω     65.00  91.00   1.00   30.00    --  109.93  77.00 -30.00   26
 26  ω     85.00 149.00   1.00   30.00    --  109.93 178.00  90.00   64
 27  ω     65.00  93.00   1.00   30.00    --  109.93  77.00   0.00   28
 28  ω     65.00 176.00   1.00   30.00    --  109.93  77.00-111.18  111
 29  ω     66.00  92.00   1.00   30.00    --  109.93  73.00 -60.12   26
 30  ω     65.00  91.00   1.00   30.00    --  109.93  77.00  30.00   26
 31  ω     68.00  95.00   1.00   30.00    --  109.93  77.00  32.98   27
 32  ω     67.00 162.00   1.00   30.00    --  109.93  63.00   0.00   95
 33  ω     67.00 177.00   1.00   30.00    --  109.93  58.00 -43.60  110
 34  ω     69.00  96.00   1.00   30.00    --  109.93  63.00 -90.00   27
 35  ω     67.00  92.00   1.00   30.00    --  109.93  68.00 -73.36   25
 36  ω     67.00  93.00   1.00   30.00    --  109.93  63.00 -30.00   26
 37  ω     75.00 100.00   1.00   30.00    --  109.93  66.00 -88.73   25
 38  ω     69.00 176.00   1.00   30.00    --  109.93  50.00  30.00  107
 39  ω     67.00 173.00   1.00   30.00    --  109.93  63.00 -60.00  106
 40  ω     66.00  97.00   1.00   30.00    --  109.93  77.00-120.00   31
 41  ω     67.00 115.00   1.00   30.00    --  109.93  50.00   0.00   48
 42  ω     67.00  92.00   1.00   30.00    --  109.93  68.00 -80.38   25
 43  ω    110.00 170.00   1.00   30.00    --  109.93  50.00  60.00   60
 44  ω     18.00 158.00   1.00   30.00    --  109.93 -38.00-150.00  140
 45  ω     19.00 111.00   1.00   30.00    --  109.93-111.00  60.00   92
 46  ω     69.00  94.00   1.00   30.00    --  109.93  18.00-127.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114060000
_diffrn_orient_matrix_UB_12      -0.0274175000
_diffrn_orient_matrix_UB_13      -0.0766232000
_diffrn_orient_matrix_UB_21      0.0639032000
_diffrn_orient_matrix_UB_22      0.0225011000
_diffrn_orient_matrix_UB_23      0.0157637000
_diffrn_orient_matrix_UB_31      0.0087612000
_diffrn_orient_matrix_UB_32      -0.1284800000
_diffrn_orient_matrix_UB_33      0.0191229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8305
_reflns_number_total             9928
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.083
_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)+(0.1397P)²+2.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C57, C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 N1(H1), N2(H2), N4(H4), N5(H5), N6(H6), N8(H8A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C8(H8), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C36(H36), C37(H37),
  C40(H40), C41(H41), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52),
 C53(H53), C62(H62), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
3.c Fitted hexagon refined as free rotating group:
 C62(C57,C58,C59,C60,C61)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
F1 F 0.60831(19) 0.1316(2) 0.39512(17) 0.1638(16) Uani 1 1 d . . . . .
F2 F 0.57570(12) 0.1606(2) 0.2941(2) 0.1400(12) Uani 1 1 d . . . . .
F3 F 0.65209(12) 0.07346(18) 0.31038(17) 0.1205(10) Uani 1 1 d . . . . .
F4 F 0.84439(9) 0.95053(17) 0.37168(13) 0.0905(6) Uani 1 1 d . . . . .
F5 F 0.86501(12) 0.8759(2) 0.47038(12) 0.1215(10) Uani 1 1 d . . . . .
F6 F 0.91272(8) 0.8345(2) 0.38371(16) 0.1107(8) Uani 1 1 d . . . . .
N1 N 0.64754(8) 0.47990(17) 0.36447(11) 0.0500(5) Uani 1 1 d . . . . .
H1 H 0.680371 0.487356 0.387201 0.060 Uiso 1 1 d R U . . .
N2 N 0.74174(9) 0.37710(18) 0.31939(11) 0.0503(5) Uani 1 1 d . . . . .
H2 H 0.726740 0.444304 0.306063 0.060 Uiso 1 1 d R U . . .
N3 N 0.80294(8) 0.56403(18) 0.34046(11) 0.0503(5) Uani 1 1 d . . . . .
N4 N 0.72086(8) 0.69267(17) 0.38354(11) 0.0488(5) Uani 1 1 d . . . . .
H4 H 0.731185 0.633730 0.358389 0.059 Uiso 1 1 d R U . . .
C1 C 0.61607(10) 0.6792(2) 0.39170(14) 0.0511(6) Uani 1 1 d . . . . .
C2 C 0.60660(10) 0.5629(2) 0.37338(15) 0.0543(6) Uani 1 1 d . . . . .
C3 C 0.55406(12) 0.5068(3) 0.3589(2) 0.0804(10) Uani 1 1 d . . . . .
H3 H 0.518460 0.541201 0.360318 0.096 Uiso 1 1 calc R U . . .
C4 C 0.56387(13) 0.3937(3) 0.3425(2) 0.0822(10) Uani 1 1 d . . . . .
H4A H 0.536095 0.338789 0.330717 0.099 Uiso 1 1 calc R U . . .
C5 C 0.62310(11) 0.3740(2) 0.34645(15) 0.0574(6) Uani 1 1 d . . . . .
C6 C 0.65513(13) 0.2733(2) 0.33276(15) 0.0595(6) Uani 1 1 d . . . . .
C7 C 0.71383(12) 0.2737(2) 0.32537(13) 0.0536(6) Uani 1 1 d . . . . .
C8 C 0.75762(14) 0.1887(2) 0.32653(16) 0.0665(7) Uani 1 1 d . . . . .
H8 H 0.752231 0.109080 0.328716 0.080 Uiso 1 1 calc R U . . .
C9 C 0.80884(13) 0.2434(3) 0.32389(16) 0.0652(7) Uani 1 1 d . . . . .
H9 H 0.844119 0.207277 0.324122 0.078 Uiso 1 1 calc R U . . .
C10 C 0.79935(11) 0.3636(2) 0.32075(13) 0.0522(6) Uani 1 1 d . . . . .
C11 C 0.83172(10) 0.4645(2) 0.32996(13) 0.0520(6) Uani 1 1 d . . . . .
C12 C 0.89130(11) 0.4862(3) 0.34058(16) 0.0656(7) Uani 1 1 d . . . . .
H12 H 0.920490 0.433098 0.335803 0.079 Uiso 1 1 calc R U . . .
C13 C 0.89708(11) 0.5995(3) 0.35904(16) 0.0655(7) Uani 1 1 d . . . . .
H13 H 0.931151 0.638384 0.368896 0.079 Uiso 1 1 calc R U . . .
C14 C 0.84116(10) 0.6481(2) 0.36056(13) 0.0525(6) Uani 1 1 d . . . . .
C15 C 0.82044(10) 0.7543(2) 0.38538(14) 0.0532(6) Uani 1 1 d . . . . .
C16 C 0.76258(10) 0.7740(2) 0.39626(14) 0.0511(5) Uani 1 1 d . . . . .
C17 C 0.73512(12) 0.8734(2) 0.42326(15) 0.0575(6) Uani 1 1 d . . . . .
H17 H 0.752896 0.942074 0.437233 0.069 Uiso 1 1 calc R U . . .
C18 C 0.67904(12) 0.8506(2) 0.42503(15) 0.0578(6) Uani 1 1 d . . . . .
H18 H 0.651641 0.900763 0.440699 0.069 Uiso 1 1 calc R U . . .
C19 C 0.66892(10) 0.7360(2) 0.39863(13) 0.0493(5) Uani 1 1 d . . . . .
C20 C 0.56415(10) 0.7500(2) 0.40287(15) 0.0546(6) Uani 1 1 d . . . . .
C21 C 0.55120(12) 0.8461(3) 0.36107(18) 0.0661(7) Uani 1 1 d . . . . .
H21 H 0.574353 0.865521 0.325139 0.079 Uiso 1 1 calc R U . . .
C22 C 0.50371(13) 0.9128(3) 0.3730(2) 0.0733(8) Uani 1 1 d . . . . .
H22 H 0.495264 0.975883 0.344133 0.088 Uiso 1 1 calc R U . . .
C23 C 0.46879(11) 0.8885(3) 0.42623(18) 0.0671(8) Uani 1 1 d . . . . .
C24 C 0.48129(12) 0.7918(3) 0.46634(17) 0.0681(8) Uani 1 1 d . . . . .
H24 H 0.457776 0.771928 0.501831 0.082 Uiso 1 1 calc R U . . .
C25 C 0.52821(11) 0.7236(3) 0.45477(16) 0.0608(7) Uani 1 1 d . . . . .
H25 H 0.535567 0.658810 0.482603 0.073 Uiso 1 1 calc R U . . .
C26 C 0.41927(15) 0.9657(3) 0.4405(2) 0.0928(12) Uani 1 1 d . . . . .
H26A H 0.424902 0.998733 0.486307 0.139 Uiso 1 1 calc R U . . .
H26B H 0.384836 0.921088 0.437873 0.139 Uiso 1 1 calc R U . . .
H26C H 0.416497 1.026460 0.406288 0.139 Uiso 1 1 calc R U . . .
C27 C 0.62401(17) 0.1604(3) 0.3336(2) 0.0786(9) Uani 1 1 d . . . . .
C28 C 0.86065(12) 0.8517(3) 0.40323(17) 0.0646(7) Uani 1 1 d . . . . .
F7 F 0.8978(2) 0.9781(3) 0.13239(18) 0.198(2) Uani 1 1 d . . . . .
F8 F 0.93153(16) 0.9516(2) 0.2335(3) 0.1641(15) Uani 1 1 d . . . . .
F9 F 0.85706(16) 1.04235(19) 0.21845(19) 0.1429(12) Uani 1 1 d . . . . .
F10 F 0.58436(9) 0.2969(3) 0.15729(18) 0.1301(10) Uani 1 1 d . . . . .
F11 F 0.65103(11) 0.1718(2) 0.16209(16) 0.1158(9) Uani 1 1 d . . . . .
F12 F 0.63008(13) 0.2630(3) 0.06803(14) 0.1442(13) Uani 1 1 d . . . . .
N5 N 0.85417(9) 0.63411(17) 0.16843(11) 0.0515(5) Uani 1 1 d . . . . .
H5 H 0.819616 0.633665 0.151580 0.062 Uiso 1 1 d R U . . .
N6 N 0.76394(10) 0.7456(2) 0.21720(12) 0.0605(6) Uani 1 1 d . . . . .
H6 H 0.777440 0.681399 0.236250 0.073 Uiso 1 1 d R U . . .
N7 N 0.69991(9) 0.5604(2) 0.20115(12) 0.0600(6) Uani 1 1 d . . . . .
N8 N 0.77838(8) 0.42291(18) 0.15682(11) 0.0501(5) Uani 1 1 d . . . . .
H8A H 0.767690 0.495376 0.174463 0.060 Uiso 1 1 d R U . . .
C29 C 0.88182(10) 0.4341(2) 0.13720(13) 0.0491(5) Uani 1 1 d . . . . .
C30 C 0.89369(10) 0.5489(2) 0.15595(13) 0.0506(5) Uani 1 1 d . . . . .
C31 C 0.94732(12) 0.6019(3) 0.16686(17) 0.0654(7) Uani 1 1 d . . . . .
H31 H 0.982213 0.565346 0.163471 0.078 Uiso 1 1 calc R U . . .
C32 C 0.93979(14) 0.7155(3) 0.18320(17) 0.0706(8) Uani 1 1 d . . . . .
H32 H 0.968739 0.768926 0.192671 0.085 Uiso 1 1 calc R U . . .
C33 C 0.88095(13) 0.7391(2) 0.18344(15) 0.0611(7) Uani 1 1 d . . . . .
C34 C 0.85118(16) 0.8421(3) 0.19735(16) 0.0698(8) Uani 1 1 d . . . . .
C35 C 0.79282(16) 0.8456(3) 0.20754(15) 0.0701(8) Uani 1 1 d . . . . .
C36 C 0.7493(2) 0.9326(3) 0.2029(2) 0.0894(12) Uani 1 1 d . . . . .
H36 H 0.755366 1.011452 0.197343 0.107 Uiso 1 1 calc R U . . .
C37 C 0.6979(2) 0.8813(3) 0.2080(2) 0.0916(12) Uani 1 1 d . . . . .
H37 H 0.663065 0.919405 0.206766 0.110 Uiso 1 1 calc R U . . .
C38 C 0.70578(14) 0.7608(3) 0.21528(15) 0.0708(9) Uani 1 1 d . . . . .
C39 C 0.67240(13) 0.6620(3) 0.20874(15) 0.0687(8) Uani 1 1 d . . . . .
C40 C 0.61235(14) 0.6433(4) 0.1972(2) 0.0937(12) Uani 1 1 d . . . . .
H40 H 0.583913 0.698553 0.200315 0.112 Uiso 1 1 calc R U . . .
C41 C 0.60503(14) 0.5319(5) 0.1812(2) 0.0973(13) Uani 1 1 d . . . . .
H41 H 0.570331 0.495312 0.171394 0.117 Uiso 1 1 calc R U . . .
C42 C 0.65995(11) 0.4783(3) 0.18157(15) 0.0666(8) Uani 1 1 d . . . . .
C43 C 0.67794(12) 0.3709(3) 0.15668(16) 0.0669(7) Uani 1 1 d . . . . .
C44 C 0.73459(11) 0.3455(3) 0.14374(14) 0.0577(6) Uani 1 1 d . . . . .
C45 C 0.75909(14) 0.2476(3) 0.11227(16) 0.0675(7) Uani 1 1 d . . . . .
H45 H 0.739685 0.180988 0.097769 0.081 Uiso 1 1 calc R U . . .
C46 C 0.81520(13) 0.2671(2) 0.10687(15) 0.0633(7) Uani 1 1 d . . . . .
H46 H 0.840910 0.216666 0.087875 0.076 Uiso 1 1 calc R U . . .
C47 C 0.82819(11) 0.3791(2) 0.13548(13) 0.0498(5) Uani 1 1 d . . . . .
C48 C 0.93042(11) 0.3627(2) 0.11474(15) 0.0557(6) Uani 1 1 d . . . . .
C49 C 0.95177(15) 0.2715(3) 0.1545(2) 0.0793(9) Uani 1 1 d . . . . .
H49 H 0.937392 0.256628 0.197774 0.095 Uiso 1 1 calc R U . . .
C50 C 0.99421(16) 0.2021(3) 0.1307(2) 0.0900(11) Uani 1 1 d . . . . .
H50 H 1.008209 0.141619 0.158737 0.108 Uiso 1 1 calc R U . . .
C51 C 1.01641(13) 0.2200(3) 0.0666(2) 0.0775(9) Uani 1 1 d . . . . .
C52 C 0.99591(15) 0.3136(3) 0.02846(19) 0.0808(9) Uani 1 1 d . . . . .
H52 H 1.010881 0.329193 -0.014414 0.097 Uiso 1 1 calc R U . . .
C53 C 0.95421(13) 0.3845(3) 0.05146(17) 0.0692(8) Uani 1 1 d . . . . .
H53 H 0.941815 0.447496 0.024514 0.083 Uiso 1 1 calc R U . . .
C54 C 1.05956(18) 0.1388(4) 0.0393(3) 0.1192(17) Uani 1 1 d . . . . .
H54A H 1.091967 0.134726 0.071947 0.179 Uiso 1 1 calc R U . . .
H54B H 1.071247 0.166501 -0.004878 0.179 Uiso 1 1 calc R U . . .
H54C H 1.043099 0.063221 0.033376 0.179 Uiso 1 1 calc R U . . .
C55 C 0.8838(2) 0.9531(3) 0.1940(2) 0.0992(13) Uani 1 1 d . . . . .
C56 C 0.63553(14) 0.2755(4) 0.1355(2) 0.0887(11) Uani 1 1 d . . . . .
C62 C 0.80633(15) 0.6435(5) -0.00001(17) 0.1448(19) Uani 1 1 d G . . . .
H62 H 0.844092 0.633417 -0.010376 0.174 Uiso 1 1 calc R U . . .
C57 C 0.78591(18) 0.7537(4) 0.01338(19) 0.1369(16) Uani 1 1 d G . . . .
H57 H 0.810016 0.817256 0.011960 0.164 Uiso 1 1 calc R U . . .
C58 C 0.7295(2) 0.7688(4) 0.02888(19) 0.1419(18) Uani 1 1 d G . . . .
H58 H 0.715812 0.842513 0.037831 0.170 Uiso 1 1 calc R U . . .
C59 C 0.69345(14) 0.6738(5) 0.03100(19) 0.161(2) Uani 1 1 d G . . . .
H59 H 0.655683 0.683931 0.041366 0.193 Uiso 1 1 calc R U . . .
C60 C 0.7139(2) 0.5637(4) 0.01761(18) 0.171(2) Uani 1 1 d G . . . .
H60 H 0.689757 0.500091 0.019030 0.205 Uiso 1 1 calc R U . . .
C61 C 0.7703(3) 0.5485(3) 0.00211(16) 0.159(2) Uani 1 1 d G . . . .
H61 H 0.783962 0.474832 -0.006841 0.191 Uiso 1 1 calc R U . . .


_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
F1 C27 1.299(4) . ?
F2 C27 1.330(5) . ?
F3 C27 1.295(4) . ?
F4 C28 1.338(4) . ?
F5 C28 1.315(4) . ?
F6 C28 1.318(4) . ?
N1 H1 0.8700 . ?
N1 C2 1.378(3) . ?
N1 C5 1.388(3) . ?
N2 H2 0.8850 . ?
N2 C7 1.372(3) . ?
N2 C10 1.365(3) . ?
N3 C11 1.356(3) . ?
N3 C14 1.365(3) . ?
N4 H4 0.8768 . ?
N4 C16 1.371(3) . ?
N4 C19 1.369(3) . ?
C1 C2 1.404(4) . ?
C1 C19 1.407(3) . ?
C1 C20 1.497(3) . ?
C2 C3 1.411(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.412(4) . ?
C5 C6 1.419(4) . ?
C6 C7 1.398(4) . ?
C6 C27 1.498(4) . ?
C7 C8 1.424(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.429(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.434(4) . ?
C14 C15 1.414(4) . ?
C15 C16 1.409(3) . ?
C15 C28 1.499(4) . ?
C16 C17 1.430(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.433(3) . ?
C20 C21 1.393(4) . ?
C20 C25 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C23 C24 1.378(5) . ?
C23 C26 1.506(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
F7 C55 1.277(5) . ?
F8 C55 1.321(6) . ?
F9 C55 1.309(5) . ?
F10 C56 1.321(5) . ?
F11 C56 1.345(5) . ?
F12 C56 1.299(5) . ?
N5 H5 0.8584 . ?
N5 C30 1.386(3) . ?
N5 C33 1.390(3) . ?
N6 H6 0.8787 . ?
N6 C35 1.360(4) . ?
N6 C38 1.380(4) . ?
N7 C39 1.353(4) . ?
N7 C42 1.374(4) . ?
N8 H8A 0.9429 . ?
N8 C44 1.378(3) . ?
N8 C47 1.362(3) . ?
C29 C30 1.398(4) . ?
C29 C47 1.414(3) . ?
C29 C48 1.495(3) . ?
C30 C31 1.409(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.413(4) . ?
C33 C34 1.415(4) . ?
C34 C35 1.400(5) . ?
C34 C55 1.498(5) . ?
C35 C36 1.435(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.411(5) . ?
C38 C39 1.389(5) . ?
C39 C40 1.436(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.332(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.434(4) . ?
C42 C43 1.404(5) . ?
C43 C44 1.402(4) . ?
C43 C56 1.527(5) . ?
C44 C45 1.420(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.351(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.431(4) . ?
C48 C49 1.378(4) . ?
C48 C53 1.387(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.378(6) . ?
C51 C52 1.377(5) . ?
C51 C54 1.499(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(4) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C57 1.3900 . ?
C62 C61 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?

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 N1 H1 118.5 . . ?
C2 N1 C5 111.2(2) . . ?
C5 N1 H1 123.8 . . ?
C7 N2 H2 127.1 . . ?
C10 N2 H2 119.1 . . ?
C10 N2 C7 112.3(2) . . ?
C11 N3 C14 108.5(2) . . ?
C16 N4 H4 114.3 . . ?
C19 N4 H4 132.8 . . ?
C19 N4 C16 110.6(2) . . ?
C2 C1 C19 126.7(2) . . ?
C2 C1 C20 116.1(2) . . ?
C19 C1 C20 117.2(2) . . ?
N1 C2 C1 126.5(2) . . ?
N1 C2 C3 105.5(2) . . ?
C1 C2 C3 127.9(2) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 C2 109.1(3) . . ?
C4 C3 H3 125.5 . . ?
C3 C4 H4A 125.6 . . ?
C3 C4 C5 108.8(2) . . ?
C5 C4 H4A 125.6 . . ?
N1 C5 C4 105.4(2) . . ?
N1 C5 C6 123.5(2) . . ?
C4 C5 C6 131.1(3) . . ?
C5 C6 C27 116.6(3) . . ?
C7 C6 C5 123.7(2) . . ?
C7 C6 C27 119.4(3) . . ?
N2 C7 C6 119.5(2) . . ?
N2 C7 C8 104.6(2) . . ?
C6 C7 C8 135.7(3) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 C7 108.7(3) . . ?
C9 C8 H8 125.7 . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(2) . . ?
C10 C9 H9 125.7 . . ?
N2 C10 C9 105.6(2) . . ?
N2 C10 C11 116.2(2) . . ?
C11 C10 C9 137.2(3) . . ?
N3 C11 C10 116.9(2) . . ?
N3 C11 C12 109.0(2) . . ?
C10 C11 C12 133.4(2) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.7(2) . . ?
C13 C12 H12 126.6 . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.7(2) . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C13 107.9(2) . . ?
N3 C14 C15 118.5(2) . . ?
C15 C14 C13 133.0(3) . . ?
C14 C15 C28 120.2(2) . . ?
C16 C15 C14 123.1(2) . . ?
C16 C15 C28 116.7(2) . . ?
N4 C16 C15 123.5(2) . . ?
N4 C16 C17 106.3(2) . . ?
C15 C16 C17 130.2(2) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 H17 125.8 . . ?
C17 C18 H18 125.8 . . ?
C17 C18 C19 108.3(2) . . ?
C19 C18 H18 125.8 . . ?
N4 C19 C1 127.3(2) . . ?
N4 C19 C18 106.3(2) . . ?
C1 C19 C18 126.4(2) . . ?
C21 C20 C1 120.5(2) . . ?
C25 C20 C1 121.6(2) . . ?
C25 C20 C21 117.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C26 121.0(3) . . ?
C24 C23 C26 121.5(3) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 121.2(3) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 103.7(4) . . ?
F1 C27 C6 113.4(3) . . ?
F2 C27 C6 113.3(3) . . ?
F3 C27 F1 106.9(3) . . ?
F3 C27 F2 104.1(3) . . ?
F3 C27 C6 114.4(3) . . ?
F4 C28 C15 112.2(2) . . ?
F5 C28 F4 105.3(3) . . ?
F5 C28 F6 106.7(3) . . ?
F5 C28 C15 113.4(2) . . ?
F6 C28 F4 104.3(2) . . ?
F6 C28 C15 114.1(3) . . ?
C30 N5 H5 124.3 . . ?
C30 N5 C33 110.8(2) . . ?
C33 N5 H5 119.5 . . ?
C35 N6 H6 127.1 . . ?
C35 N6 C38 113.1(3) . . ?
C38 N6 H6 117.0 . . ?
C39 N7 C42 107.7(2) . . ?
C44 N8 H8A 115.4 . . ?
C47 N8 H8A 133.7 . . ?
C47 N8 C44 110.7(2) . . ?
C30 C29 C47 126.8(2) . . ?
C30 C29 C48 116.9(2) . . ?
C47 C29 C48 116.3(2) . . ?
N5 C30 C29 126.3(2) . . ?
N5 C30 C31 105.7(2) . . ?
C29 C30 C31 128.0(2) . . ?
C30 C31 H31 125.5 . . ?
C32 C31 C30 109.0(3) . . ?
C32 C31 H31 125.5 . . ?
C31 C32 H32 125.5 . . ?
C31 C32 C33 109.1(3) . . ?
C33 C32 H32 125.5 . . ?
N5 C33 C32 105.4(2) . . ?
N5 C33 C34 123.3(3) . . ?
C32 C33 C34 131.3(3) . . ?
C33 C34 C55 116.9(3) . . ?
C35 C34 C33 123.5(3) . . ?
C35 C34 C55 119.3(3) . . ?
N6 C35 C34 119.8(3) . . ?
N6 C35 C36 104.0(3) . . ?
C34 C35 C36 135.7(3) . . ?
C35 C36 H36 125.4 . . ?
C37 C36 C35 109.1(3) . . ?
C37 C36 H36 125.4 . . ?
C36 C37 H37 125.5 . . ?
C36 C37 C38 108.9(3) . . ?
C38 C37 H37 125.5 . . ?
N6 C38 C37 104.7(3) . . ?
N6 C38 C39 117.0(3) . . ?
C39 C38 C37 137.1(3) . . ?
N7 C39 C38 116.8(3) . . ?
N7 C39 C40 109.1(3) . . ?
C38 C39 C40 133.3(3) . . ?
C39 C40 H40 126.4 . . ?
C41 C40 C39 107.1(3) . . ?
C41 C40 H40 126.4 . . ?
C40 C41 H41 125.9 . . ?
C40 C41 C42 108.1(3) . . ?
C42 C41 H41 125.9 . . ?
N7 C42 C41 107.9(3) . . ?
N7 C42 C43 119.2(2) . . ?
C43 C42 C41 132.1(3) . . ?
C42 C43 C56 121.5(3) . . ?
C44 C43 C42 123.6(3) . . ?
C44 C43 C56 114.7(3) . . ?
N8 C44 C43 122.9(3) . . ?
N8 C44 C45 106.0(2) . . ?
C43 C44 C45 131.0(3) . . ?
C44 C45 H45 125.6 . . ?
C46 C45 C44 108.8(2) . . ?
C46 C45 H45 125.6 . . ?
C45 C46 H46 126.0 . . ?
C45 C46 C47 108.1(3) . . ?
C47 C46 H46 126.0 . . ?
N8 C47 C29 127.6(2) . . ?
N8 C47 C46 106.4(2) . . ?
C29 C47 C46 126.0(2) . . ?
C49 C48 C29 121.7(3) . . ?
C49 C48 C53 118.0(3) . . ?
C53 C48 C29 120.4(2) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(3) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C54 121.1(4) . . ?
C52 C51 C50 116.8(3) . . ?
C52 C51 C54 122.0(4) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.3(3) . . ?
C53 C52 H52 118.8 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F7 C55 F8 106.0(5) . . ?
F7 C55 F9 107.9(4) . . ?
F7 C55 C34 113.2(4) . . ?
F8 C55 C34 112.7(4) . . ?
F9 C55 F8 102.5(4) . . ?
F9 C55 C34 113.7(4) . . ?
F10 C56 F11 106.2(3) . . ?
F10 C56 C43 112.1(4) . . ?
F11 C56 C43 112.5(3) . . ?
F12 C56 F10 107.2(3) . . ?
F12 C56 F11 106.7(4) . . ?
F12 C56 C43 111.8(3) . . ?
C57 C62 H62 120.0 . . ?
C57 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C57 H57 120.0 . . ?
C62 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?

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
N1 C2 C3 C4 0.5(4) . . . . ?
N1 C5 C6 C7 -10.2(5) . . . . ?
N1 C5 C6 C27 163.7(3) . . . . ?
N2 C7 C8 C9 2.2(3) . . . . ?
N2 C10 C11 N3 3.6(3) . . . . ?
N2 C10 C11 C12 173.2(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N3 C14 C15 C16 5.8(4) . . . . ?
N3 C14 C15 C28 -175.7(2) . . . . ?
N4 C16 C17 C18 -0.9(3) . . . . ?
C1 C2 C3 C4 179.3(3) . . . . ?
C1 C20 C21 C22 -178.4(3) . . . . ?
C1 C20 C25 C24 177.8(3) . . . . ?
C2 N1 C5 C4 1.4(3) . . . . ?
C2 N1 C5 C6 178.8(3) . . . . ?
C2 C1 C19 N4 5.8(5) . . . . ?
C2 C1 C19 C18 -172.3(3) . . . . ?
C2 C1 C20 C21 -118.6(3) . . . . ?
C2 C1 C20 C25 62.2(4) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 N1 -1.0(4) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C4 C5 C6 C7 166.5(3) . . . . ?
C4 C5 C6 C27 -19.7(5) . . . . ?
C5 N1 C2 C1 180.0(3) . . . . ?
C5 N1 C2 C3 -1.2(3) . . . . ?
C5 C6 C7 N2 -11.1(4) . . . . ?
C5 C6 C7 C8 163.8(3) . . . . ?
C5 C6 C27 F1 -67.3(5) . . . . ?
C5 C6 C27 F2 50.7(4) . . . . ?
C5 C6 C27 F3 169.8(3) . . . . ?
C6 C7 C8 C9 -173.3(3) . . . . ?
C7 N2 C10 C9 3.4(3) . . . . ?
C7 N2 C10 C11 -166.9(2) . . . . ?
C7 C6 C27 F1 106.9(4) . . . . ?
C7 C6 C27 F2 -135.2(3) . . . . ?
C7 C6 C27 F3 -16.0(5) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 N2 -1.9(3) . . . . ?
C8 C9 C10 C11 165.2(3) . . . . ?
C9 C10 C11 N3 -162.5(3) . . . . ?
C9 C10 C11 C12 7.1(5) . . . . ?
C10 N2 C7 C6 172.9(2) . . . . ?
C10 N2 C7 C8 -3.5(3) . . . . ?
C10 C11 C12 C13 -168.9(3) . . . . ?
C11 N3 C14 C13 3.0(3) . . . . ?
C11 N3 C14 C15 -169.9(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 N3 -2.2(3) . . . . ?
C12 C13 C14 C15 169.3(3) . . . . ?
C13 C14 C15 C16 -164.9(3) . . . . ?
C13 C14 C15 C28 13.5(5) . . . . ?
C14 N3 C11 C10 169.3(2) . . . . ?
C14 N3 C11 C12 -2.7(3) . . . . ?
C14 C15 C16 N4 -0.4(4) . . . . ?
C14 C15 C16 C17 177.3(3) . . . . ?
C14 C15 C28 F4 128.2(3) . . . . ?
C14 C15 C28 F5 -112.6(3) . . . . ?
C14 C15 C28 F6 9.8(4) . . . . ?
C15 C16 C17 C18 -178.9(3) . . . . ?
C16 N4 C19 C1 179.4(3) . . . . ?
C16 N4 C19 C18 -2.2(3) . . . . ?
C16 C15 C28 F4 -53.3(4) . . . . ?
C16 C15 C28 F5 65.9(4) . . . . ?
C16 C15 C28 F6 -171.6(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 N4 1.6(3) . . . . ?
C17 C18 C19 C1 -180.0(3) . . . . ?
C19 N4 C16 C15 -179.8(2) . . . . ?
C19 N4 C16 C17 2.0(3) . . . . ?
C19 C1 C2 N1 5.9(5) . . . . ?
C19 C1 C2 C3 -172.7(3) . . . . ?
C19 C1 C20 C21 59.7(4) . . . . ?
C19 C1 C20 C25 -119.5(3) . . . . ?
C20 C1 C2 N1 -176.0(3) . . . . ?
C20 C1 C2 C3 5.4(5) . . . . ?
C20 C1 C19 N4 -172.3(2) . . . . ?
C20 C1 C19 C18 9.6(4) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 -2.4(5) . . . . ?
C21 C22 C23 C26 176.8(3) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C23 C24 C25 C20 0.1(5) . . . . ?
C25 C20 C21 C22 0.9(5) . . . . ?
C26 C23 C24 C25 -177.4(3) . . . . ?
C27 C6 C7 N2 175.2(3) . . . . ?
C27 C6 C7 C8 -9.9(5) . . . . ?
C28 C15 C16 N4 -178.9(2) . . . . ?
C28 C15 C16 C17 -1.2(4) . . . . ?
N5 C30 C31 C32 -1.7(3) . . . . ?
N5 C33 C34 C35 9.7(5) . . . . ?
N5 C33 C34 C55 -164.4(3) . . . . ?
N6 C35 C36 C37 -1.6(4) . . . . ?
N6 C38 C39 N7 -3.4(4) . . . . ?
N6 C38 C39 C40 -171.8(3) . . . . ?
N7 C39 C40 C41 -1.6(4) . . . . ?
N7 C42 C43 C44 -6.7(5) . . . . ?
N7 C42 C43 C56 178.8(3) . . . . ?
N8 C44 C45 C46 -0.2(3) . . . . ?
C29 C30 C31 C32 178.9(3) . . . . ?
C29 C48 C49 C50 175.8(3) . . . . ?
C29 C48 C53 C52 -175.1(3) . . . . ?
C30 N5 C33 C32 -2.7(3) . . . . ?
C30 N5 C33 C34 179.0(3) . . . . ?
C30 C29 C47 N8 -5.7(4) . . . . ?
C30 C29 C47 C46 170.5(3) . . . . ?
C30 C29 C48 C49 112.0(3) . . . . ?
C30 C29 C48 C53 -70.1(4) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 N5 1.5(3) . . . . ?
C31 C32 C33 C34 179.6(3) . . . . ?
C32 C33 C34 C35 -168.1(3) . . . . ?
C32 C33 C34 C55 17.8(5) . . . . ?
C33 N5 C30 C29 -177.9(3) . . . . ?
C33 N5 C30 C31 2.8(3) . . . . ?
C33 C34 C35 N6 12.2(5) . . . . ?
C33 C34 C35 C36 -158.8(4) . . . . ?
C33 C34 C55 F7 67.1(6) . . . . ?
C33 C34 C55 F8 -53.2(5) . . . . ?
C33 C34 C55 F9 -169.3(4) . . . . ?
C34 C35 C36 C37 170.3(4) . . . . ?
C35 N6 C38 C37 -3.7(3) . . . . ?
C35 N6 C38 C39 165.8(3) . . . . ?
C35 C34 C55 F7 -107.2(5) . . . . ?
C35 C34 C55 F8 132.4(4) . . . . ?
C35 C34 C55 F9 16.4(6) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 N6 2.4(4) . . . . ?
C36 C37 C38 C39 -163.7(4) . . . . ?
C37 C38 C39 N7 161.6(4) . . . . ?
C37 C38 C39 C40 -6.8(7) . . . . ?
C38 N6 C35 C34 -170.2(3) . . . . ?
C38 N6 C35 C36 3.3(3) . . . . ?
C38 C39 C40 C41 167.5(4) . . . . ?
C39 N7 C42 C41 -3.4(4) . . . . ?
C39 N7 C42 C43 167.3(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 N7 2.4(4) . . . . ?
C40 C41 C42 C43 -166.6(4) . . . . ?
C41 C42 C43 C44 161.4(4) . . . . ?
C41 C42 C43 C56 -13.1(6) . . . . ?
C42 N7 C39 C38 -168.0(3) . . . . ?
C42 N7 C39 C40 3.1(4) . . . . ?
C42 C43 C44 N8 2.5(5) . . . . ?
C42 C43 C44 C45 -172.6(3) . . . . ?
C42 C43 C56 F10 -13.6(5) . . . . ?
C42 C43 C56 F11 -133.3(4) . . . . ?
C42 C43 C56 F12 106.7(4) . . . . ?
C43 C44 C45 C46 175.5(3) . . . . ?
C44 N8 C47 C29 177.0(2) . . . . ?
C44 N8 C47 C46 0.2(3) . . . . ?
C44 C43 C56 F10 171.4(3) . . . . ?
C44 C43 C56 F11 51.8(4) . . . . ?
C44 C43 C56 F12 -68.3(5) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 N8 -0.3(3) . . . . ?
C45 C46 C47 C29 -177.2(3) . . . . ?
C47 N8 C44 C43 -176.2(3) . . . . ?
C47 N8 C44 C45 0.0(3) . . . . ?
C47 C29 C30 N5 -8.2(4) . . . . ?
C47 C29 C30 C31 171.0(3) . . . . ?
C47 C29 C48 C49 -69.6(4) . . . . ?
C47 C29 C48 C53 108.3(3) . . . . ?
C48 C29 C30 N5 170.0(2) . . . . ?
C48 C29 C30 C31 -10.7(4) . . . . ?
C48 C29 C47 N8 176.1(2) . . . . ?
C48 C29 C47 C46 -7.7(4) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C48 C53 C52 2.8(5) . . . . ?
C49 C50 C51 C52 2.7(6) . . . . ?
C49 C50 C51 C54 -175.6(4) . . . . ?
C50 C51 C52 C53 -1.9(6) . . . . ?
C51 C52 C53 C48 -0.9(6) . . . . ?
C53 C48 C49 C50 -2.1(5) . . . . ?
C54 C51 C52 C53 176.4(4) . . . . ?
C55 C34 C35 N6 -173.9(3) . . . . ?
C55 C34 C35 C36 15.2(6) . . . . ?
C56 C43 C44 N8 177.3(3) . . . . ?
C56 C43 C44 C45 2.2(5) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C61 C62 C57 C58 0.0 . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.844
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Heptane'
####################################################################### 
# 
# 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_pgj306
_database_code_depnum_ccdc_archive 'CCDC 2267224'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille University, Spectropole
France
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        5,15-perfluoroheptyl-10-(p-anisyl)-corrole
_chemical_formula_moiety         'C40 H18 F30 N4 O'
_chemical_formula_sum            'C40 H18 F30 N4 O'
_chemical_formula_weight         1140.58
_chemical_melting_point          ?

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                   18.1959(7)
_cell_length_b                   9.9152(4)
_cell_length_c                   23.9000(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.141(4)
_cell_angle_gamma                90
_cell_volume                     4230.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    295
_cell_measurement_theta_max      73.1340
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.771
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  62.00   1.00   10.00    --    0.00  67.00 -44.00   56
  2  ω    -72.00  17.00   1.00   10.00    --    0.00 -67.00-178.00   89
  3  ω     33.00 146.00   1.00   15.00    --   59.22  67.00 -44.00  113
  4  ω     11.00  82.00   1.00   15.00    --   59.22 -67.00-178.00   71
  5  ω     89.00 173.00   1.00   45.00    --  118.43  67.00 -44.00   84
  6  ω     38.00 139.00   1.00   45.00    --  118.43 -67.00-178.00  101
  7  ω      4.00  48.00   1.00   10.00    --    0.00 -99.00  30.00   44
  8  ω    -98.00 -72.00   1.00   15.00    --  -59.22 -45.00  60.00   26
  9  ω    -89.00 -64.00   1.00   15.00    --  -59.22 125.00-180.00   25
 10  ω    -49.00 -24.00   1.00   15.00    --  -59.22 125.00-180.00   25
 11  ω   -146.00-119.00   1.00   15.00    --  -59.22 -45.00  60.00   27
 12  ω   -145.00-113.00   1.00   15.00    --  -59.22 -94.00 -60.00   32
 13  ω     23.00 117.00   1.00   15.00    --   59.22-125.00  30.00   94
 14  ω     20.00 147.00   1.00   15.00    --   59.22  45.00  60.00  127
 15  ω     95.00 145.00   1.00   15.00    --   59.22 125.00 -90.00   50
 16  ω     95.00 124.00   1.00   15.00    --   59.22 125.00-120.00   29
 17  ω     46.00  73.00   1.00   15.00    --   59.22  45.00  90.00   27
 18  ω     71.00  98.00   1.00   45.00    --  118.43-111.00 -30.00   27
 19  ω    122.00 148.00   1.00   45.00    --  118.43 111.00   0.00   26
 20  ω     83.00 162.00   1.00   45.00    --  118.43  50.00  90.00   79
 21  ω     76.00 166.00   1.00   45.00    --  118.43  38.00 -90.00   90
 22  ω     77.00 103.00   1.00   45.00    --  118.43  63.00  60.00   26
 23  ω     77.00 172.00   1.00   45.00    --  118.43  77.00  30.00   95
 24  ω    153.00 178.00   1.00   45.00    --  118.43 111.00  90.00   25
 25  ω     77.00 162.00   1.00   45.00    --  118.43  63.00   0.00   85
 26  ω    139.00 175.00   1.00   45.00    --  118.43 111.00 -60.00   36
 27  ω     43.00 112.00   1.00   45.00    --  118.43-111.00 120.00   69
 28  ω    134.00 170.00   1.00   45.00    --  118.43  63.00  60.00   36
 29  ω    103.00 177.00   1.00   45.00    --  118.43 111.00 -90.00   74
 30  ω     80.00 106.00   1.00   45.00    --  118.43  63.00  30.00   26
 31  ω     84.00 110.00   1.00   45.00    --  118.43  50.00  30.00   26
 32  ω     30.00 100.00   1.00   45.00    --  118.43-111.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0818614000
_diffrn_orient_matrix_UB_12      -0.0422305000
_diffrn_orient_matrix_UB_13      -0.0224916000
_diffrn_orient_matrix_UB_21      0.0268659000
_diffrn_orient_matrix_UB_22      -0.1109975000
_diffrn_orient_matrix_UB_23      -0.0364263000
_diffrn_orient_matrix_UB_31      0.0047317000
_diffrn_orient_matrix_UB_32      -0.1002469000
_diffrn_orient_matrix_UB_33      0.0498250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4972
_reflns_number_total             8688
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.129
_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)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32
 1.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C32 \\sim F16: within 1.8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 1.8A
Uanis(F28) = Uanis(F29)
4. Rigid body (RIGU) restrains
 C29, C31, C32, C33, F5, F6, F11, F12, F14, F15, F17, F18, F19, F7, F13, F16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C39, C40, F30, F31, F33, F34, F36, F38, F39, F32, F35, F37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F5(0.75) F9(0.75) F12(0.75) F15(0.75) F19(0.75) F28(0.75)
 F31(0.75) F34(0.75) F39(0.75) H3(0.5) H4(0.5) F7(0.25) F10(0.25) F13(0.25)
 F16(0.25) F20(0.25) F29(0.25) F32(0.25) F35(0.25) F37(0.25)
6.a Riding coordinates:
 N1(H1), N2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C3(H3A), C4(H4A), C8(H8), C9(H9), C12(H12), C13(H13),
 C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
C29 C 0.8471(3) 0.8738(5) 0.4615(3) 0.0820(12) Uani 1 1 d . . . . .
C30 C 0.8977(3) 0.7587(6) 0.4552(3) 0.0927(17) Uani 1 1 d . . . . .
C31 C 0.9735(3) 0.7819(6) 0.4444(3) 0.0974(12) Uani 1 1 d D . . . .
C32 C 1.0232(4) 0.6756(8) 0.4270(4) 0.1241(14) Uani 1 1 d D U . . .
C33 C 1.0978(5) 0.6874(12) 0.4178(5) 0.153(2) Uani 1 1 d . . . . .
C37 C 0.1020(3) 0.7884(6) 0.6767(2) 0.0774(13) Uani 1 1 d . . . . .
C38 C 0.0326(3) 0.7328(6) 0.6946(3) 0.0898(11) Uani 1 1 d . . . . .
C39 C -0.0333(4) 0.8206(8) 0.6947(4) 0.1144(14) Uani 1 1 d . . . . .
C40 C -0.1059(4) 0.7690(10) 0.7035(5) 0.1338(19) Uani 1 1 d . . . . .
F1 F 0.69756(16) 0.9969(3) 0.42333(13) 0.0927(9) Uani 1 1 d . . . A 1
F2 F 0.75115(17) 1.0650(3) 0.50667(15) 0.0994(10) Uani 1 1 d . . . A 1
F3 F 0.74145(17) 0.7422(3) 0.44867(18) 0.1135(12) Uani 1 1 d . . . A 1
F4 F 0.7879(2) 0.7977(5) 0.53398(16) 0.1396(17) Uani 1 1 d . . . A 1
F5 F 0.8436(4) 0.9651(7) 0.4287(4) 0.179(3) Uani 0.75 1 d . . P B 1
F6 F 0.8877(3) 0.9441(7) 0.5055(3) 0.207(3) Uani 1 1 d . . . C 1
F8 F 0.8877(3) 0.6550(4) 0.4823(3) 0.167(2) Uani 1 1 d . . . D 1
F9 F 0.8612(3) 0.7062(8) 0.4017(3) 0.161(3) Uani 0.75 1 d . . P D 1
F11 F 0.9854(2) 0.9013(4) 0.4277(2) 0.1499(16) Uani 1 1 d . . . E 1
F12 F 1.0128(3) 0.7897(8) 0.5037(3) 0.163(2) Uani 0.75 1 d . . P E 1
F14 F 1.0040(3) 0.5545(5) 0.4429(3) 0.184(2) Uani 1 1 d . . . F 1
F15 F 0.9891(4) 0.6797(10) 0.3668(3) 0.183(3) Uani 0.75 1 d . . P E 1
F17 F 1.1331(5) 0.6671(12) 0.4758(4) 0.283(4) Uani 1 1 d . . . G 1
F18 F 1.1195(3) 0.8060(7) 0.4091(4) 0.224(3) Uani 1 1 d . . . H 1
F19 F 1.1323(5) 0.5914(9) 0.4071(5) 0.202(3) Uani 0.75 1 d . . P G 1
F21 F 0.29722(18) 0.5394(3) 0.66786(14) 0.0982(10) Uani 1 1 d . . . A 1
F22 F 0.33889(17) 0.6939(4) 0.72977(12) 0.0997(10) Uani 1 1 d . . . A 1
F23 F 0.21288(16) 0.7464(3) 0.60149(11) 0.0874(8) Uani 1 1 d . . . A 1
F24 F 0.25008(16) 0.8783(3) 0.67346(13) 0.0869(8) Uani 1 1 d . . . A 1
F25 F 0.1509(2) 0.5780(3) 0.6631(2) 0.1267(14) Uani 1 1 d . . . A 1
F26 F 0.19627(19) 0.6822(5) 0.74106(14) 0.1243(14) Uani 1 1 d . . . A 1
F27 F 0.1209(2) 0.8999(4) 0.7074(3) 0.157(2) Uani 1 1 d . . . I 1
F28 F 0.0864(3) 0.8431(6) 0.6260(3) 0.112(2) Uani 0.75 1 d . . P I 1
F30 F 0.0489(3) 0.6597(7) 0.7394(3) 0.176(2) Uani 1 1 d . . . J 1
F31 F 0.0062(3) 0.6366(7) 0.6584(4) 0.173(2) Uani 0.75 1 d . . P J 1
F33 F -0.0402(3) 0.9172(6) 0.6605(3) 0.196(2) Uani 1 1 d . . . K 1
F34 F -0.0070(4) 0.8962(8) 0.7474(4) 0.178(2) Uani 0.75 1 d . . P J 1
F36 F -0.1542(4) 0.8547(8) 0.7082(4) 0.234(3) Uani 1 1 d . . . L 1
F38 F -0.1006(3) 0.6700(7) 0.7388(3) 0.216(3) Uani 1 1 d . . . M 1
F39 F -0.1386(5) 0.7128(12) 0.6592(5) 0.228(3) Uani 0.75 1 d . . P L 1
O1 O 0.2734(2) 0.3627(5) 0.25183(17) 0.1046(13) Uani 1 1 d . . . A 1
N1 N 0.5350(2) 0.7737(4) 0.48735(15) 0.0678(9) Uani 1 1 d . . . A 1
H1 H 0.547885 0.740483 0.525049 0.081 Uiso 1 1 d R U . A 1
N2 N 0.5790(2) 0.9391(4) 0.57791(17) 0.0736(10) Uani 1 1 d . . . A 1
H2 H 0.535273 0.921259 0.551811 0.088 Uiso 1 1 d R U . A 1
N3 N 0.4735(2) 0.8521(4) 0.62812(16) 0.0708(10) Uani 1 1 d . . . A 1
H3 H 0.472269 0.828472 0.593333 0.085 Uiso 0.5 1 calc R U P A 1
N4 N 0.41014(19) 0.6949(4) 0.54671(15) 0.0651(9) Uani 1 1 d . . . A 1
H4 H 0.444945 0.754685 0.553550 0.078 Uiso 0.5 1 calc R U P A 1
C1 C 0.4250(2) 0.6300(5) 0.44868(19) 0.0678(11) Uani 1 1 d . . . A 1
C2 C 0.4891(2) 0.7062(5) 0.44408(19) 0.0687(11) Uani 1 1 d . . . A 1
C3 C 0.5169(3) 0.7342(6) 0.3942(2) 0.0783(13) Uani 1 1 d . . . A 1
H3A H 0.496711 0.703105 0.357804 0.094 Uiso 1 1 calc R U . A 1
C4 C 0.5785(3) 0.8147(6) 0.4085(2) 0.0793(13) Uani 1 1 d . . . A 1
H4A H 0.607117 0.847325 0.383145 0.095 Uiso 1 1 calc R U . A 1
C5 C 0.5920(2) 0.8407(5) 0.46722(19) 0.0687(11) Uani 1 1 d . . . A 1
C6 C 0.6473(2) 0.9204(5) 0.5015(2) 0.0697(11) Uani 1 1 d . . . A 1
C7 C 0.6438(3) 0.9592(5) 0.5579(2) 0.0716(12) Uani 1 1 d . . . A 1
C8 C 0.6943(3) 1.0128(6) 0.6046(2) 0.0927(17) Uani 1 1 d . . . A 1
H8 H 0.743560 1.037760 0.604634 0.111 Uiso 1 1 calc R U . A 1
C9 C 0.6589(3) 1.0222(6) 0.6500(3) 0.0953(17) Uani 1 1 d . . . A 1
H9 H 0.679798 1.055097 0.686032 0.114 Uiso 1 1 calc R U . A 1
C10 C 0.5857(3) 0.9734(5) 0.6327(2) 0.0775(13) Uani 1 1 d . . . A 1
C11 C 0.5260(3) 0.9344(5) 0.6595(2) 0.0758(12) Uani 1 1 d . . . A 1
C12 C 0.5078(3) 0.9526(6) 0.7134(2) 0.0891(15) Uani 1 1 d . . . A 1
H12 H 0.534349 1.004211 0.743084 0.107 Uiso 1 1 calc R U . A 1
C13 C 0.4442(3) 0.8811(6) 0.7145(2) 0.0853(15) Uani 1 1 d . . . A 1
H13 H 0.418802 0.876827 0.744736 0.102 Uiso 1 1 calc R U . A 1
C14 C 0.4232(3) 0.8133(5) 0.6605(2) 0.0694(11) Uani 1 1 d . . . A 1
C15 C 0.3693(2) 0.7157(5) 0.63844(19) 0.0661(11) Uani 1 1 d . . . A 1
C16 C 0.3639(2) 0.6587(5) 0.5837(2) 0.0671(11) Uani 1 1 d . . . A 1
C17 C 0.3147(3) 0.5568(5) 0.5551(2) 0.0830(14) Uani 1 1 d . . . A 1
H17 H 0.277090 0.513862 0.569682 0.100 Uiso 1 1 calc R U . A 1
C18 C 0.3317(3) 0.5333(5) 0.5036(2) 0.0814(14) Uani 1 1 d . . . A 1
H18 H 0.308389 0.471079 0.476800 0.098 Uiso 1 1 calc R U . A 1
C19 C 0.3922(2) 0.6212(5) 0.49740(19) 0.0658(11) Uani 1 1 d . . . A 1
C20 C 0.3875(2) 0.5565(5) 0.39697(19) 0.0682(11) Uani 1 1 d . . . A 1
C21 C 0.3138(3) 0.5866(6) 0.3722(2) 0.0818(14) Uani 1 1 d . . . A 1
H21 H 0.287941 0.651933 0.388517 0.098 Uiso 1 1 calc R U . A 1
C22 C 0.2787(3) 0.5204(6) 0.3234(2) 0.0922(16) Uani 1 1 d . . . A 1
H22 H 0.229855 0.543717 0.306688 0.111 Uiso 1 1 calc R U . A 1
C23 C 0.3146(3) 0.4211(6) 0.2995(2) 0.0783(13) Uani 1 1 d . . . A 1
C24 C 0.3878(3) 0.3912(6) 0.3232(2) 0.0807(13) Uani 1 1 d . . . A 1
H24 H 0.413288 0.325397 0.306862 0.097 Uiso 1 1 calc R U . A 1
C25 C 0.4236(3) 0.4592(5) 0.3716(2) 0.0758(12) Uani 1 1 d . . . A 1
H25 H 0.473145 0.438316 0.387134 0.091 Uiso 1 1 calc R U . A 1
C26 C 0.3072(5) 0.2657(8) 0.2245(3) 0.136(3) Uani 1 1 d . . . A 1
H26A H 0.274501 0.241235 0.189491 0.204 Uiso 1 1 calc R U . A 1
H26B H 0.317382 0.187676 0.248551 0.204 Uiso 1 1 calc R U . A 1
H26C H 0.353288 0.300389 0.216463 0.204 Uiso 1 1 calc R U . A 1
C27 C 0.7156(3) 0.9587(5) 0.4779(2) 0.0728(12) Uani 1 1 d . . . A 1
C28 C 0.7738(3) 0.8438(5) 0.4814(2) 0.0718(12) Uani 1 1 d . . . A 1
C34 C 0.3121(3) 0.6739(5) 0.6728(2) 0.0752(12) Uani 1 1 d . . . A 1
C35 C 0.2370(3) 0.7493(5) 0.65839(19) 0.0677(11) Uani 1 1 d . . . A 1
C36 C 0.1719(3) 0.6990(5) 0.6856(2) 0.0749(12) Uani 1 1 d . . . A 1
F7 F 0.8217(7) 0.8762(17) 0.3991(6) 0.092(4) Uani 0.25 1 d . . P B 2
F10 F 0.9430(7) 0.792(2) 0.5212(5) 0.136(7) Uani 0.25 1 d . . P D 2
F13 F 0.9404(9) 0.748(2) 0.3794(7) 0.148(7) Uani 0.25 1 d . . P E 2
F16 F 1.0680(9) 0.718(2) 0.4977(8) 0.150(4) Uani 0.25 1 d . U P E 2
F20 F 1.0798(12) 0.6400(19) 0.3644(7) 0.136(6) Uani 0.25 1 d . . P G 2
F29 F 0.0778(11) 0.7626(19) 0.6206(10) 0.112(2) Uani 0.25 1 d . . P I 2
F32 F 0.0529(10) 0.812(3) 0.7522(8) 0.154(7) Uani 0.25 1 d . . P J 2
F35 F -0.0629(9) 0.741(3) 0.6277(8) 0.177(8) Uani 0.25 1 d . . P J 2
F37 F -0.0932(11) 0.835(3) 0.7568(9) 0.159(6) Uani 0.25 1 d . . P L 2


_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
C29 C30 1.493(8) . ?
C29 F5 1.191(7) . ?
C29 F6 1.356(7) . ?
C29 C28 1.530(6) . ?
C29 F7 1.473(14) . ?
C30 C31 1.469(8) . ?
C30 F8 1.247(6) . ?
C30 F9 1.421(8) . ?
C30 F10 1.666(15) . ?
C31 C32 1.4992(10) . ?
C31 F11 1.281(7) . ?
C31 F12 1.460(8) . ?
C31 F13 1.590(17) . ?
C32 C33 1.422(11) . ?
C32 F14 1.326(9) . ?
C32 F15 1.454(9) . ?
C32 F13 1.849(19) . ?
C32 F16 1.779(19) . ?
C33 F17 1.425(13) . ?
C33 F18 1.270(11) . ?
C33 F19 1.195(11) . ?
C33 F20 1.339(17) . ?
C37 C38 1.514(7) . ?
C37 F27 1.335(6) . ?
C37 F28 1.306(7) . ?
C37 C36 1.532(7) . ?
C37 F29 1.35(2) . ?
C38 C39 1.481(9) . ?
C38 F30 1.279(7) . ?
C38 F31 1.315(8) . ?
C38 F32 1.564(18) . ?
C39 C40 1.470(10) . ?
C39 F33 1.250(8) . ?
C39 F34 1.465(10) . ?
C39 F32 1.88(2) . ?
C39 F35 1.77(2) . ?
C40 F36 1.243(10) . ?
C40 F38 1.287(9) . ?
C40 F39 1.242(12) . ?
C40 F37 1.41(2) . ?
F1 C27 1.337(5) . ?
F2 C27 1.352(5) . ?
F3 C28 1.339(6) . ?
F4 C28 1.315(5) . ?
F21 C34 1.361(6) . ?
F22 C34 1.370(5) . ?
F23 C35 1.346(5) . ?
F24 C35 1.338(5) . ?
F25 C36 1.340(6) . ?
F26 C36 1.325(6) . ?
O1 C23 1.365(6) . ?
O1 C26 1.372(8) . ?
N1 H1 0.9454 . ?
N1 C2 1.372(6) . ?
N1 C5 1.393(5) . ?
N2 H2 0.9283 . ?
N2 C7 1.369(6) . ?
N2 C10 1.336(6) . ?
N3 H3 0.8600 . ?
N3 C11 1.365(6) . ?
N3 C14 1.364(6) . ?
N4 H4 0.8600 . ?
N4 C16 1.380(5) . ?
N4 C19 1.371(5) . ?
C1 C2 1.411(6) . ?
C1 C19 1.410(6) . ?
C1 C20 1.483(6) . ?
C2 C3 1.409(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.365(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.401(6) . ?
C5 C6 1.411(6) . ?
C6 C7 1.417(6) . ?
C6 C27 1.508(6) . ?
C7 C8 1.405(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(7) . ?
C10 C11 1.417(7) . ?
C11 C12 1.404(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.440(7) . ?
C14 C15 1.406(7) . ?
C15 C16 1.411(6) . ?
C15 C34 1.503(6) . ?
C16 C17 1.434(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.345(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.435(6) . ?
C20 C21 1.390(6) . ?
C20 C25 1.373(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(8) . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.547(7) . ?
C34 C35 1.536(7) . ?
C35 C36 1.540(6) . ?

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
C30 C29 C28 118.3(4) . . ?
F5 C29 C30 118.0(6) . . ?
F5 C29 F6 94.1(7) . . ?
F5 C29 C28 114.5(5) . . ?
F6 C29 C30 102.5(5) . . ?
F6 C29 C28 103.6(5) . . ?
F7 C29 C30 89.4(7) . . ?
C29 C30 F10 87.3(7) . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 F10 79.9(6) . . ?
F8 C30 C29 115.1(5) . . ?
F8 C30 C31 117.1(5) . . ?
F8 C30 F9 94.3(6) . . ?
F9 C30 C29 100.4(5) . . ?
F9 C30 C31 101.0(5) . . ?
C30 C31 C32 125.2(6) . . ?
C30 C31 F13 87.0(7) . . ?
C32 C31 F13 73.5(8) . . ?
F11 C31 C30 114.9(5) . . ?
F11 C31 C32 114.5(6) . . ?
F11 C31 F12 99.9(6) . . ?
F12 C31 C30 97.9(5) . . ?
F12 C31 C32 95.6(6) . . ?
C31 C32 F13 55.5(6) . . ?
C31 C32 F16 76.2(6) . . ?
C33 C32 C31 129.2(8) . . ?
C33 C32 F15 94.7(7) . . ?
C33 C32 F13 124.2(9) . . ?
C33 C32 F16 81.5(9) . . ?
F14 C32 C31 110.5(6) . . ?
F14 C32 C33 115.5(7) . . ?
F14 C32 F15 102.8(8) . . ?
F15 C32 C31 95.1(6) . . ?
F16 C32 F13 131.5(8) . . ?
C32 C33 F17 95.8(9) . . ?
F18 C33 C32 116.0(9) . . ?
F18 C33 F17 101.2(10) . . ?
F19 C33 C32 121.6(11) . . ?
F19 C33 F17 86.5(10) . . ?
F19 C33 F18 120.7(9) . . ?
F20 C33 C32 93.1(11) . . ?
C38 C37 C36 117.8(5) . . ?
F27 C37 C38 106.6(5) . . ?
F27 C37 C36 106.5(4) . . ?
F28 C37 C38 111.7(5) . . ?
F28 C37 F27 98.8(5) . . ?
F28 C37 C36 113.2(5) . . ?
F29 C37 C38 94.8(9) . . ?
C37 C38 F32 89.9(8) . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 F32 76.1(9) . . ?
F30 C38 C37 111.8(5) . . ?
F30 C38 C39 112.9(6) . . ?
F30 C38 F31 97.8(6) . . ?
F31 C38 C37 107.2(5) . . ?
F31 C38 C39 103.5(6) . . ?
C38 C39 F32 54.0(7) . . ?
C38 C39 F35 80.9(8) . . ?
C40 C39 C38 123.1(7) . . ?
C40 C39 F32 121.7(9) . . ?
C40 C39 F35 81.3(9) . . ?
F33 C39 C38 115.4(6) . . ?
F33 C39 C40 112.4(7) . . ?
F33 C39 F34 98.3(7) . . ?
F34 C39 C38 99.9(6) . . ?
F34 C39 C40 102.0(7) . . ?
F35 C39 F32 134.8(10) . . ?
F36 C40 C39 116.6(9) . . ?
F36 C40 F38 115.3(8) . . ?
F38 C40 C39 113.8(7) . . ?
F39 C40 C39 109.3(9) . . ?
F39 C40 F36 98.8(9) . . ?
F39 C40 F38 100.4(10) . . ?
F37 C40 C39 88.5(11) . . ?
C23 O1 C26 118.0(5) . . ?
C2 N1 H1 123.4 . . ?
C2 N1 C5 111.0(4) . . ?
C5 N1 H1 115.5 . . ?
C7 N2 H2 118.5 . . ?
C10 N2 H2 127.7 . . ?
C10 N2 C7 112.6(4) . . ?
C11 N3 H3 125.3 . . ?
C14 N3 H3 125.3 . . ?
C14 N3 C11 109.4(4) . . ?
C16 N4 H4 125.1 . . ?
C19 N4 H4 125.1 . . ?
C19 N4 C16 109.9(4) . . ?
C2 C1 C20 116.9(4) . . ?
C19 C1 C2 125.8(4) . . ?
C19 C1 C20 117.3(4) . . ?
N1 C2 C1 126.5(4) . . ?
N1 C2 C3 105.9(4) . . ?
C3 C2 C1 127.5(4) . . ?
C2 C3 H3A 125.8 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 H3A 125.8 . . ?
C3 C4 H4A 125.2 . . ?
C3 C4 C5 109.5(4) . . ?
C5 C4 H4A 125.2 . . ?
N1 C5 C4 105.1(4) . . ?
N1 C5 C6 124.2(4) . . ?
C4 C5 C6 130.6(4) . . ?
C5 C6 C7 123.1(4) . . ?
C5 C6 C27 118.2(4) . . ?
C7 C6 C27 118.6(4) . . ?
N2 C7 C6 119.6(4) . . ?
N2 C7 C8 104.7(4) . . ?
C8 C7 C6 135.7(4) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 C7 108.7(5) . . ?
C9 C8 H8 125.7 . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.0(5) . . ?
C10 C9 H9 126.0 . . ?
N2 C10 C9 106.1(4) . . ?
N2 C10 C11 116.1(4) . . ?
C9 C10 C11 136.8(5) . . ?
N3 C11 C10 115.6(4) . . ?
N3 C11 C12 108.5(5) . . ?
C12 C11 C10 135.8(5) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.8(5) . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 106.6(4) . . ?
N3 C14 C15 118.5(4) . . ?
C15 C14 C13 134.7(4) . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 C34 119.4(4) . . ?
C16 C15 C34 117.7(4) . . ?
N4 C16 C15 123.3(4) . . ?
N4 C16 C17 106.2(4) . . ?
C15 C16 C17 130.6(4) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 C16 109.1(4) . . ?
C18 C17 H17 125.5 . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.8(5) . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C1 127.5(4) . . ?
N4 C19 C18 107.1(4) . . ?
C1 C19 C18 125.3(4) . . ?
C21 C20 C1 120.1(4) . . ?
C25 C20 C1 122.1(4) . . ?
C25 C20 C21 117.8(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.5 . . ?
O1 C23 C22 115.1(5) . . ?
O1 C23 C24 125.9(5) . . ?
C22 C23 C24 119.0(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 121.5(5) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 106.1(4) . . ?
F1 C27 C6 111.7(4) . . ?
F1 C27 C28 107.3(4) . . ?
F2 C27 C6 110.8(4) . . ?
F2 C27 C28 107.0(4) . . ?
C6 C27 C28 113.5(4) . . ?
C29 C28 C27 117.9(4) . . ?
F3 C28 C29 106.0(4) . . ?
F3 C28 C27 107.7(4) . . ?
F4 C28 C29 110.1(4) . . ?
F4 C28 F3 106.3(4) . . ?
F4 C28 C27 108.3(4) . . ?
F21 C34 F22 104.7(4) . . ?
F21 C34 C15 111.8(4) . . ?
F21 C34 C35 107.7(4) . . ?
F22 C34 C15 110.6(4) . . ?
F22 C34 C35 106.4(4) . . ?
C15 C34 C35 115.0(4) . . ?
F23 C35 C34 108.6(4) . . ?
F23 C35 C36 106.9(4) . . ?
F24 C35 F23 107.4(4) . . ?
F24 C35 C34 107.5(4) . . ?
F24 C35 C36 107.9(4) . . ?
C34 C35 C36 118.1(4) . . ?
C37 C36 C35 116.2(4) . . ?
F25 C36 C37 107.3(4) . . ?
F25 C36 C35 107.7(4) . . ?
F26 C36 C37 108.6(4) . . ?
F26 C36 F25 107.6(5) . . ?
F26 C36 C35 109.1(4) . . ?
C31 F13 C32 51.0(5) . . ?
C38 F32 C39 50.0(6) . . ?

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
C29 C30 C31 C32 -168.3(7) . . . . ?
C29 C30 C31 F11 -15.8(9) . . . . ?
C29 C30 C31 F12 89.1(7) . . . . ?
C29 C30 C31 F13 -101.0(10) . . . . ?
C30 C29 C28 F3 -49.1(7) . . . . ?
C30 C29 C28 F4 65.4(7) . . . . ?
C30 C29 C28 C27 -169.7(5) . . . . ?
C30 C31 C32 C33 -177.4(9) . . . . ?
C30 C31 C32 F14 -23.5(11) . . . . ?
C30 C31 C32 F15 82.3(8) . . . . ?
C30 C31 C32 F13 73.9(10) . . . . ?
C30 C31 C32 F16 -110.7(10) . . . . ?
C30 C31 F13 C32 -128.1(6) . . . . ?
C31 C32 C33 F17 86.2(12) . . . . ?
C31 C32 C33 F18 -19.2(18) . . . . ?
C31 C32 C33 F19 175.6(11) . . . . ?
C31 C32 C33 F20 -123.4(13) . . . . ?
C33 C32 F13 C31 -117.3(10) . . . . ?
C37 C38 C39 C40 170.9(8) . . . . ?
C37 C38 C39 F33 26.5(11) . . . . ?
C37 C38 C39 F34 -77.7(8) . . . . ?
C37 C38 C39 F32 -81.5(11) . . . . ?
C37 C38 C39 F35 97.6(11) . . . . ?
C37 C38 F32 C39 121.4(6) . . . . ?
C38 C37 C36 F25 50.2(6) . . . . ?
C38 C37 C36 F26 -65.9(6) . . . . ?
C38 C37 C36 C35 170.7(5) . . . . ?
C38 C39 C40 F36 173.0(9) . . . . ?
C38 C39 C40 F38 35.2(14) . . . . ?
C38 C39 C40 F39 -76.1(12) . . . . ?
C38 C39 C40 F37 110.8(13) . . . . ?
C40 C39 F32 C38 110.1(9) . . . . ?
F1 C27 C28 C29 59.1(6) . . . . ?
F1 C27 C28 F3 -60.7(5) . . . . ?
F1 C27 C28 F4 -175.2(4) . . . . ?
F2 C27 C28 C29 -54.5(6) . . . . ?
F2 C27 C28 F3 -174.3(4) . . . . ?
F2 C27 C28 F4 71.2(5) . . . . ?
F5 C29 C30 C31 43.8(11) . . . . ?
F5 C29 C30 F8 -165.7(8) . . . . ?
F5 C29 C30 F9 -65.9(9) . . . . ?
F5 C29 C28 F3 97.3(8) . . . . ?
F5 C29 C28 F4 -148.2(8) . . . . ?
F5 C29 C28 C27 -23.3(9) . . . . ?
F6 C29 C30 C31 -57.8(8) . . . . ?
F6 C29 C30 F8 92.7(7) . . . . ?
F6 C29 C30 F9 -167.5(5) . . . . ?
F6 C29 C28 F3 -161.6(5) . . . . ?
F6 C29 C28 F4 -47.1(6) . . . . ?
F6 C29 C28 C27 77.7(6) . . . . ?
F8 C30 C31 C32 41.8(11) . . . . ?
F8 C30 C31 F11 -165.7(7) . . . . ?
F8 C30 C31 F12 -60.9(8) . . . . ?
F9 C30 C31 C32 -58.9(9) . . . . ?
F9 C30 C31 F11 93.6(7) . . . . ?
F9 C30 C31 F12 -161.6(6) . . . . ?
F11 C31 C32 C33 30.0(13) . . . . ?
F11 C31 C32 F14 -176.1(7) . . . . ?
F11 C31 C32 F15 -70.3(8) . . . . ?
F12 C31 C32 C33 -73.6(11) . . . . ?
F12 C31 C32 F14 80.3(8) . . . . ?
F12 C31 C32 F15 -173.9(6) . . . . ?
F14 C32 C33 F17 -66.6(11) . . . . ?
F14 C32 C33 F18 -172.1(10) . . . . ?
F14 C32 C33 F19 22.8(18) . . . . ?
F15 C32 C33 F17 -173.3(8) . . . . ?
F15 C32 C33 F18 81.3(12) . . . . ?
F15 C32 C33 F19 -83.9(14) . . . . ?
F21 C34 C35 F23 -75.5(5) . . . . ?
F21 C34 C35 F24 168.6(4) . . . . ?
F21 C34 C35 C36 46.3(6) . . . . ?
F22 C34 C35 F23 172.6(4) . . . . ?
F22 C34 C35 F24 56.7(5) . . . . ?
F22 C34 C35 C36 -65.5(6) . . . . ?
F23 C35 C36 C37 -65.5(6) . . . . ?
F23 C35 C36 F25 54.8(5) . . . . ?
F23 C35 C36 F26 171.4(4) . . . . ?
F24 C35 C36 C37 49.8(6) . . . . ?
F24 C35 C36 F25 170.1(4) . . . . ?
F24 C35 C36 F26 -73.4(5) . . . . ?
F27 C37 C38 C39 52.0(8) . . . . ?
F27 C37 C38 F30 -84.1(7) . . . . ?
F27 C37 C38 F31 169.8(6) . . . . ?
F27 C37 C36 F25 169.7(5) . . . . ?
F27 C37 C36 F26 53.6(6) . . . . ?
F27 C37 C36 C35 -69.8(6) . . . . ?
F28 C37 C38 C39 -54.9(8) . . . . ?
F28 C37 C38 F30 169.0(6) . . . . ?
F28 C37 C38 F31 62.8(8) . . . . ?
F28 C37 C36 F25 -82.8(6) . . . . ?
F28 C37 C36 F26 161.2(5) . . . . ?
F28 C37 C36 C35 37.8(7) . . . . ?
F30 C38 C39 C40 -53.5(11) . . . . ?
F30 C38 C39 F33 162.2(8) . . . . ?
F30 C38 C39 F34 57.9(8) . . . . ?
F31 C38 C39 C40 51.2(11) . . . . ?
F31 C38 C39 F33 -93.1(9) . . . . ?
F31 C38 C39 F34 162.7(6) . . . . ?
F33 C39 C40 F36 -41.6(14) . . . . ?
F33 C39 C40 F38 -179.5(9) . . . . ?
F33 C39 C40 F39 69.2(12) . . . . ?
F34 C39 C40 F36 62.7(12) . . . . ?
F34 C39 C40 F38 -75.2(11) . . . . ?
F34 C39 C40 F39 173.5(9) . . . . ?
O1 C23 C24 C25 179.3(5) . . . . ?
N1 C2 C3 C4 0.9(6) . . . . ?
N1 C5 C6 C7 -10.7(8) . . . . ?
N1 C5 C6 C27 165.4(5) . . . . ?
N2 C7 C8 C9 0.3(7) . . . . ?
N2 C10 C11 N3 7.8(7) . . . . ?
N2 C10 C11 C12 -176.8(6) . . . . ?
N3 C11 C12 C13 0.0(7) . . . . ?
N3 C14 C15 C16 -1.5(7) . . . . ?
N3 C14 C15 C34 -178.5(4) . . . . ?
N4 C16 C17 C18 0.5(6) . . . . ?
C1 C2 C3 C4 178.1(5) . . . . ?
C1 C20 C21 C22 178.9(5) . . . . ?
C1 C20 C25 C24 180.0(5) . . . . ?
C2 N1 C5 C4 1.5(5) . . . . ?
C2 N1 C5 C6 179.0(4) . . . . ?
C2 C1 C19 N4 8.0(8) . . . . ?
C2 C1 C19 C18 -173.4(5) . . . . ?
C2 C1 C20 C21 -118.5(5) . . . . ?
C2 C1 C20 C25 60.6(7) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C3 C4 C5 C6 -178.2(5) . . . . ?
C4 C5 C6 C7 166.1(5) . . . . ?
C4 C5 C6 C27 -17.8(8) . . . . ?
C5 N1 C2 C1 -178.7(5) . . . . ?
C5 N1 C2 C3 -1.5(6) . . . . ?
C5 C6 C7 N2 -11.3(7) . . . . ?
C5 C6 C7 C8 165.1(6) . . . . ?
C5 C6 C27 F1 43.4(6) . . . . ?
C5 C6 C27 F2 161.5(4) . . . . ?
C5 C6 C27 C28 -78.1(6) . . . . ?
C6 C7 C8 C9 -176.5(6) . . . . ?
C6 C27 C28 C29 -177.0(4) . . . . ?
C6 C27 C28 F3 63.3(5) . . . . ?
C6 C27 C28 F4 -51.3(6) . . . . ?
C7 N2 C10 C9 1.4(6) . . . . ?
C7 N2 C10 C11 -169.4(5) . . . . ?
C7 C6 C27 F1 -140.3(5) . . . . ?
C7 C6 C27 F2 -22.2(6) . . . . ?
C7 C6 C27 C28 98.1(5) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 N2 -1.1(7) . . . . ?
C8 C9 C10 C11 166.8(6) . . . . ?
C9 C10 C11 N3 -159.2(6) . . . . ?
C9 C10 C11 C12 16.2(12) . . . . ?
C10 N2 C7 C6 176.4(5) . . . . ?
C10 N2 C7 C8 -1.0(6) . . . . ?
C10 C11 C12 C13 -175.6(6) . . . . ?
C11 N3 C14 C13 2.8(5) . . . . ?
C11 N3 C14 C15 -172.8(4) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C12 C13 C14 N3 -2.8(6) . . . . ?
C12 C13 C14 C15 171.8(5) . . . . ?
C13 C14 C15 C16 -175.6(5) . . . . ?
C13 C14 C15 C34 7.4(8) . . . . ?
C14 N3 C11 C10 174.8(4) . . . . ?
C14 N3 C11 C12 -1.8(6) . . . . ?
C14 C15 C16 N4 -1.1(7) . . . . ?
C14 C15 C16 C17 178.0(5) . . . . ?
C14 C15 C34 F21 -141.9(4) . . . . ?
C14 C15 C34 F22 -25.7(6) . . . . ?
C14 C15 C34 C35 94.9(5) . . . . ?
C15 C16 C17 C18 -178.7(5) . . . . ?
C15 C34 C35 F23 49.8(6) . . . . ?
C15 C34 C35 F24 -66.1(5) . . . . ?
C15 C34 C35 C36 171.6(4) . . . . ?
C16 N4 C19 C1 178.5(5) . . . . ?
C16 N4 C19 C18 -0.3(5) . . . . ?
C16 C15 C34 F21 40.9(6) . . . . ?
C16 C15 C34 F22 157.2(4) . . . . ?
C16 C15 C34 C35 -82.3(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 N4 0.6(6) . . . . ?
C17 C18 C19 C1 -178.2(5) . . . . ?
C19 N4 C16 C15 179.2(4) . . . . ?
C19 N4 C16 C17 -0.1(5) . . . . ?
C19 C1 C2 N1 7.0(8) . . . . ?
C19 C1 C2 C3 -169.6(5) . . . . ?
C19 C1 C20 C21 59.5(6) . . . . ?
C19 C1 C20 C25 -121.4(5) . . . . ?
C20 C1 C2 N1 -175.1(4) . . . . ?
C20 C1 C2 C3 8.3(8) . . . . ?
C20 C1 C19 N4 -169.8(4) . . . . ?
C20 C1 C19 C18 8.7(7) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C21 C20 C25 C24 -0.9(8) . . . . ?
C21 C22 C23 O1 179.3(5) . . . . ?
C21 C22 C23 C24 -2.6(9) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C23 C24 C25 C20 0.3(8) . . . . ?
C25 C20 C21 C22 -0.2(8) . . . . ?
C26 O1 C23 C22 177.7(6) . . . . ?
C26 O1 C23 C24 -0.2(9) . . . . ?
C27 C6 C7 N2 172.6(4) . . . . ?
C27 C6 C7 C8 -10.9(9) . . . . ?
C28 C29 C30 C31 -171.0(5) . . . . ?
C28 C29 C30 F8 -20.5(9) . . . . ?
C28 C29 C30 F9 79.3(6) . . . . ?
C34 C15 C16 N4 176.0(4) . . . . ?
C34 C15 C16 C17 -4.9(7) . . . . ?
C34 C35 C36 C37 171.9(4) . . . . ?
C34 C35 C36 F25 -67.8(6) . . . . ?
C34 C35 C36 F26 48.7(6) . . . . ?
C36 C37 C38 C39 171.5(6) . . . . ?
C36 C37 C38 F30 35.4(8) . . . . ?
C36 C37 C38 F31 -70.8(7) . . . . ?
F7 C29 C30 C31 86.4(9) . . . . ?
F7 C29 C30 F10 162.9(9) . . . . ?
F10 C30 C31 C32 111.0(10) . . . . ?
F10 C30 C31 F13 178.3(11) . . . . ?
F13 C31 C32 C33 108.7(13) . . . . ?
F13 C31 C32 F16 175.3(12) . . . . ?
F13 C32 C33 F20 -52.7(15) . . . . ?
F16 C32 C33 F20 172.2(13) . . . . ?
F16 C32 F13 C31 -6.1(15) . . . . ?
F29 C37 C38 C39 -87.5(10) . . . . ?
F29 C37 C38 F32 -161.2(13) . . . . ?
F32 C38 C39 C40 -107.6(13) . . . . ?
F32 C38 C39 F35 179.1(13) . . . . ?
F32 C39 C40 F37 45.8(16) . . . . ?
F35 C39 C40 F37 -176.2(14) . . . . ?
F35 C39 F32 C38 -1.2(19) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.671
_oxdiff_exptl_absorpt_empirical_full_min 0.758

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Heptane'
