# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_wb20211018_autored
_database_code_depnum_ccdc_archive 'CCDC 2123693'
loop_
_audit_author_name
_audit_author_address
'Leijing Chen'
;Anhui University of Chinese Medicine
China
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H9 F3 N2 O3'
_chemical_formula_sum            'C16 H9 F3 N2 O3'
_chemical_formula_weight         334.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20o2f3
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1543(5)
_cell_length_b                   14.2842(3)
_cell_length_c                   30.5779(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.722(2)
_cell_angle_gamma                90
_cell_volume                     8894.1(4)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7900
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.057
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -17.00   1.00    4.00    --  -41.76 -38.00-120.00   96
  2  ω    -74.00  25.00   1.00    4.00    --  -41.76  77.00 150.00   99
  3  ω    -66.00  26.00   1.00    4.00    --  -41.76  38.00  60.00   92
  4  ω    106.00 170.00   1.00    7.50    --  106.05  77.00-180.00   64
  5  ω     53.00 112.00   1.00    7.50    --  106.05-125.00 -90.00   59
  6  ω     29.00 107.00   1.00    7.50    --  106.05 -94.00 -90.00   78
  7  ω     41.00 116.00   1.00    7.50    --  106.05 -45.00-120.00   75
  8  ω    103.00 173.00   1.00    7.50    --  106.05  77.00 -30.00   70
  9  ω     34.00 114.00   1.00    7.50    --  106.05 -45.00  30.00   80
 10  ω     33.00 112.00   1.00    7.50    --  106.05-125.00-150.00   79
 11  ω     27.00 107.00   1.00    7.50    --  106.05 -94.00  30.00   80
 12  ω     59.00 170.00   1.00    7.50    --  106.05  15.00 -60.00  111
;
_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      0.0165801000
_diffrn_orient_matrix_UB_12      0.0704055000
_diffrn_orient_matrix_UB_13      -0.0334302000
_diffrn_orient_matrix_UB_21      0.0181410000
_diffrn_orient_matrix_UB_22      -0.0815897000
_diffrn_orient_matrix_UB_23      -0.0272520000
_diffrn_orient_matrix_UB_31      -0.0715513000
_diffrn_orient_matrix_UB_32      -0.0043540000
_diffrn_orient_matrix_UB_33      -0.0296481000
_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                6235
_reflns_number_total             8678
_reflns_odcompleteness_completeness 99.61
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (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 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.073
_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)+(0.0847P)²+6.7067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F2(0.5) F1(0.5) F3(0.5) F9'(0.5) F8'(0.5) F7'(0.5) F5(0.5) F6(0.5)
 F4(0.5) F6'(0.5) F5'(0.5) F4'(0.5) F7(0.5) F9(0.5) F8(0.5) F2'(0.5) F3'(0.5)
 F1'(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C42(H42), C9(H9), C4(H4), C28(H28), C32(H32), C48(H48), C3(H3),
 C20(H20), C6(H6), C7(H7), C31(H31), C12(H12), C47(H47), C29(H29), C16(H16),
 C44(H44), C22(H22), C23(H23), C19(H19), C39(H39), C13(H13), C38(H38), C45(H45),
  C15(H15), C36(H36), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.42982(10) 0.81756(12) 0.68069(6) 0.0744(5) Uani 1 1 d . . . . .
O7 O 0.07134(11) 0.81483(12) 0.44565(6) 0.0835(6) Uani 1 1 d . . . . .
O4 O 0.26309(13) 0.81621(13) 0.56414(6) 0.0921(7) Uani 1 1 d . . . . .
N1 N 0.42711(12) 0.90887(16) 0.69630(7) 0.0750(6) Uani 1 1 d . . . . .
N5 N 0.07420(13) 0.90555(15) 0.46332(7) 0.0787(6) Uani 1 1 d . . . . .
C27 C 0.25809(12) 0.98086(17) 0.65052(8) 0.0635(6) Uani 1 1 d . . . . .
O6 O 0.23806(14) 1.2066(2) 0.76731(10) 0.1212(9) Uani 1 1 d . . . . .
C43 C 0.08780(12) 0.97842(17) 0.53616(8) 0.0641(6) Uani 1 1 d . . . . .
N4 N 0.24492(14) 1.2190(2) 0.72911(11) 0.0977(8) Uani 1 1 d . . . . .
N3 N 0.26199(15) 0.90717(17) 0.58080(8) 0.0924(8) Uani 1 1 d . . . . .
N6 N 0.09278(14) 1.2158(2) 0.61850(11) 0.1001(9) Uani 1 1 d . . . . .
C11 C 0.41058(12) 0.98367(18) 0.76298(8) 0.0645(6) Uani 1 1 d . . . . .
C10 C 0.41620(12) 0.89982(17) 0.73630(8) 0.0620(6) Uani 1 1 d . . . . .
C8 C 0.42047(12) 0.75647(18) 0.71223(8) 0.0623(6) Uani 1 1 d . . . . .
C41 C 0.08401(12) 0.89547(18) 0.50726(8) 0.0653(6) Uani 1 1 d . . . . .
N2 N 0.38983(15) 1.2234(3) 0.83801(13) 0.1109(11) Uani 1 1 d . . . . .
C26 C 0.26115(12) 0.89756(18) 0.62300(8) 0.0645(6) Uani 1 1 d . . . . .
F2 F 0.4667(8) 0.3173(9) 0.7041(5) 0.134(5) Uani 0.5 1 d . . P . .
C24 C 0.26289(12) 0.75490(18) 0.59774(8) 0.0657(6) Uani 1 1 d . . . . .
C25 C 0.26164(13) 0.80281(18) 0.63526(8) 0.0679(6) Uani 1 1 d . . . . .
H25 H 0.2612 0.7784 0.6634 0.081 Uiso 1 1 calc R U . . .
C42 C 0.08765(14) 0.80022(18) 0.51940(9) 0.0729(7) Uani 1 1 d . . . . .
H42 H 0.0943 0.7752 0.5484 0.087 Uiso 1 1 calc R U . . .
C9 C 0.41177(12) 0.80508(18) 0.74784(8) 0.0662(6) Uani 1 1 d . . . . .
H9 H 0.4044 0.7813 0.7743 0.079 Uiso 1 1 calc R U . . .
F1 F 0.3711(6) 0.3259(10) 0.6673(7) 0.155(6) Uani 0.5 1 d . . P . .
C5 C 0.42162(12) 0.65680(18) 0.70125(8) 0.0634(6) Uani 1 1 d . . . . .
O2 O 0.38346(16) 1.2116(2) 0.87652(11) 0.1446(12) Uani 1 1 d . . . . .
F3 F 0.4500(7) 0.3476(10) 0.6356(5) 0.136(5) Uani 0.5 1 d . . P . .
C21 C 0.26155(12) 0.65545(18) 0.58593(8) 0.0649(6) Uani 1 1 d . . . . .
C40 C 0.07958(14) 0.75317(18) 0.48040(8) 0.0691(6) Uani 1 1 d . . . . .
C2 C 0.42544(13) 0.46793(19) 0.68152(10) 0.0730(7) Uani 1 1 d . . . . .
O5 O 0.24751(18) 1.2957(2) 0.71288(12) 0.1456(12) Uani 1 1 d . . . . .
C4 C 0.43261(15) 0.62833(19) 0.66096(9) 0.0760(7) Uani 1 1 d . . . . .
H4 H 0.4388 0.6728 0.6403 0.091 Uiso 1 1 calc R U . . .
O9 O 0.09224(17) 1.2039(2) 0.65798(10) 0.1394(11) Uani 1 1 d . . . . .
O3 O 0.38666(17) 1.3000(2) 0.81978(14) 0.1521(13) Uani 1 1 d . . . . .
C28 C 0.26708(14) 1.06973(19) 0.63497(9) 0.0758(7) Uani 1 1 d . . . . .
H28 H 0.2765 1.0767 0.6071 0.091 Uiso 1 1 calc R U . . .
C46 C 0.09193(13) 1.1329(2) 0.58996(10) 0.0773(7) Uani 1 1 d . . . . .
C18 C 0.25656(14) 0.46710(19) 0.56344(10) 0.0761(7) Uani 1 1 d . . . . .
C37 C 0.07775(14) 0.65389(18) 0.46794(9) 0.0702(6) Uani 1 1 d . . . . .
C32 C 0.24482(13) 0.9716(2) 0.69231(9) 0.0721(7) Uani 1 1 d . . . . .
H32 H 0.2388 0.9123 0.7031 0.087 Uiso 1 1 calc R U . . .
C30 C 0.24915(13) 1.1359(2) 0.70155(10) 0.0763(7) Uani 1 1 d . . . . .
C48 C 0.08577(14) 0.9689(2) 0.58072(9) 0.0756(7) Uani 1 1 d . . . . .
H48 H 0.0832 0.9096 0.5926 0.091 Uiso 1 1 calc R U . . .
C3 C 0.43453(15) 0.5333(2) 0.65082(10) 0.0782(7) Uani 1 1 d . . . . .
H3 H 0.4419 0.5144 0.6235 0.094 Uiso 1 1 calc R U . . .
C20 C 0.26508(16) 0.6272(2) 0.54354(9) 0.0806(8) Uani 1 1 d . . . . .
H20 H 0.2693 0.6718 0.5223 0.097 Uiso 1 1 calc R U . . .
C34 C 0.07185(14) 0.46537(19) 0.44460(11) 0.0781(7) Uani 1 1 d . . . . .
C6 C 0.41209(14) 0.58968(19) 0.73152(9) 0.0747(7) Uani 1 1 d . . . . .
H6 H 0.4045 0.6082 0.7588 0.090 Uiso 1 1 calc R U . . .
C7 C 0.41369(15) 0.4962(2) 0.72170(10) 0.0818(8) Uani 1 1 d . . . . .
H7 H 0.4068 0.4518 0.7422 0.098 Uiso 1 1 calc R U . . .
C31 C 0.24050(14) 1.0496(2) 0.71820(10) 0.0770(7) Uani 1 1 d . . . . .
H31 H 0.2319 1.0434 0.7463 0.092 Uiso 1 1 calc R U . . .
C14 C 0.39735(14) 1.1403(2) 0.81208(11) 0.0833(8) Uani 1 1 d . . . . .
C12 C 0.41595(14) 1.07253(19) 0.74593(10) 0.0768(7) Uani 1 1 d . . . . .
H12 H 0.4242 1.0792 0.7177 0.092 Uiso 1 1 calc R U . . .
F9' F 0.1263(4) 0.3293(8) 0.4325(5) 0.166(7) Uani 0.5 1 d . . P . .
C47 C 0.08756(14) 1.0467(2) 0.60772(10) 0.0809(8) Uani 1 1 d . . . . .
H47 H 0.0858 1.0403 0.6376 0.097 Uiso 1 1 calc R U . . .
C29 C 0.26224(15) 1.1481(2) 0.66042(10) 0.0820(8) Uani 1 1 d . . . . .
H29 H 0.2677 1.2077 0.6499 0.098 Uiso 1 1 calc R U . . .
O8 O 0.0953(2) 1.2930(2) 0.60220(12) 0.1528(13) Uani 1 1 d . . . . .
C16 C 0.39921(16) 0.9749(2) 0.80521(9) 0.0823(8) Uani 1 1 d . . . . .
H16 H 0.3959 0.9157 0.8170 0.099 Uiso 1 1 calc R U . . .
C44 C 0.09232(16) 1.0670(2) 0.51929(9) 0.0812(8) Uani 1 1 d . . . . .
H44 H 0.0939 1.0740 0.4894 0.097 Uiso 1 1 calc R U . . .
C22 C 0.25623(15) 0.5880(2) 0.61720(10) 0.0792(7) Uani 1 1 d . . . . .
H22 H 0.2542 0.6060 0.6460 0.095 Uiso 1 1 calc R U . . .
C23 C 0.25387(16) 0.4942(2) 0.60600(11) 0.0838(8) Uani 1 1 d . . . . .
H23 H 0.2505 0.4493 0.6273 0.101 Uiso 1 1 calc R U . . .
C19 C 0.26242(16) 0.5331(2) 0.53221(10) 0.0853(8) Uani 1 1 d . . . . .
H19 H 0.2646 0.5147 0.5035 0.102 Uiso 1 1 calc R U . . .
C39 C 0.08040(16) 0.4919(2) 0.48900(11) 0.0866(8) Uani 1 1 d . . . . .
H39 H 0.0844 0.4463 0.5113 0.104 Uiso 1 1 calc R U . . .
C13 C 0.40905(15) 1.1513(2) 0.77065(12) 0.0851(8) Uani 1 1 d . . . . .
H13 H 0.4124 1.2109 0.7592 0.102 Uiso 1 1 calc R U . . .
C38 C 0.08308(15) 0.5854(2) 0.50083(10) 0.0807(8) Uani 1 1 d . . . . .
H38 H 0.0885 0.6024 0.5310 0.097 Uiso 1 1 calc R U . . .
C45 C 0.09451(16) 1.1456(2) 0.54609(10) 0.0853(8) Uani 1 1 d . . . . .
H45 H 0.0976 1.2052 0.5347 0.102 Uiso 1 1 calc R U . . .
C33 C 0.0698(2) 0.3655(2) 0.43103(14) 0.0941(9) Uani 1 1 d . . . . .
C1 C 0.4284(2) 0.3661(2) 0.67090(14) 0.0969(10) Uani 1 1 d . . . . .
C15 C 0.39278(16) 1.0533(3) 0.82998(11) 0.0928(9) Uani 1 1 d . . . . .
H15 H 0.3854 1.0473 0.8585 0.111 Uiso 1 1 calc R U . . .
C17 C 0.2541(2) 0.3658(2) 0.55056(14) 0.0959(10) Uani 1 1 d . . . . .
F8' F 0.0426(7) 0.3112(8) 0.4511(5) 0.152(5) Uani 0.5 1 d . . P . .
F7' F 0.0423(6) 0.3518(5) 0.3851(3) 0.132(3) Uani 0.5 1 d . . P . .
C36 C 0.0698(2) 0.6261(2) 0.42394(10) 0.1000(11) Uani 1 1 d . . . . .
H36 H 0.0662 0.6712 0.4015 0.120 Uiso 1 1 calc R U . . .
C35 C 0.0671(2) 0.5328(2) 0.41208(11) 0.1013(11) Uani 1 1 d . . . . .
H35 H 0.0620 0.5157 0.3820 0.122 Uiso 1 1 calc R U . . .
F5 F 0.2591(9) 0.3061(4) 0.5853(3) 0.138(3) Uani 0.5 1 d . . P . .
F6 F 0.3008(9) 0.3402(6) 0.5341(7) 0.183(7) Uani 0.5 1 d . . P . .
F4 F 0.1972(6) 0.3398(6) 0.5237(6) 0.165(5) Uani 0.5 1 d . . P . .
F6' F 0.2469(10) 0.3569(5) 0.5059(3) 0.154(3) Uani 0.5 1 d . . P . .
F5' F 0.3070(7) 0.3255(9) 0.5666(8) 0.222(7) Uani 0.5 1 d . . P . .
F4' F 0.2104(9) 0.3235(6) 0.5598(7) 0.167(4) Uani 0.5 1 d . . P . .
F7 F 0.0121(4) 0.3419(5) 0.4087(5) 0.163(3) Uani 0.5 1 d . . P . .
F9 F 0.1120(9) 0.3452(7) 0.4118(7) 0.204(8) Uani 0.5 1 d . . P . .
F8 F 0.0782(10) 0.3074(7) 0.4675(4) 0.173(6) Uani 0.5 1 d . . P . .
F2' F 0.4834(9) 0.3321(10) 0.6933(6) 0.198(8) Uani 0.5 1 d . . P . .
F3' F 0.4205(11) 0.3510(11) 0.6284(6) 0.201(8) Uani 0.5 1 d . . P . .
F1' F 0.3855(9) 0.3154(11) 0.6798(7) 0.194(8) Uani 0.5 1 d . . P . .


_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
O1 N1 1.395(3) . ?
O1 C8 1.354(3) . ?
O7 N5 1.399(3) . ?
O7 C40 1.355(3) . ?
O4 N3 1.398(3) . ?
O4 C24 1.351(3) . ?
N1 C10 1.311(3) . ?
N5 C41 1.311(3) . ?
C27 C26 1.469(3) . ?
C27 C28 1.387(4) . ?
C27 C32 1.387(3) . ?
O6 N4 1.228(4) . ?
C43 C41 1.467(3) . ?
C43 C48 1.381(3) . ?
C43 C44 1.380(4) . ?
N4 O5 1.210(4) . ?
N4 C30 1.472(4) . ?
N3 C26 1.303(3) . ?
N6 O9 1.222(4) . ?
N6 C46 1.468(4) . ?
N6 O8 1.217(4) . ?
C11 C10 1.472(3) . ?
C11 C12 1.389(4) . ?
C11 C16 1.382(4) . ?
C10 C9 1.408(3) . ?
C8 C9 1.345(3) . ?
C8 C5 1.465(4) . ?
C41 C42 1.407(4) . ?
N2 O2 1.233(5) . ?
N2 O3 1.221(5) . ?
N2 C14 1.461(4) . ?
C26 C25 1.404(4) . ?
F2 C1 1.313(12) . ?
F2 F2' 0.58(3) . ?
F2 F1' 1.68(2) . ?
C24 C25 1.342(3) . ?
C24 C21 1.464(4) . ?
C25 H25 0.9300 . ?
C42 H42 0.9300 . ?
C42 C40 1.339(3) . ?
C9 H9 0.9300 . ?
F1 C1 1.318(14) . ?
C5 C4 1.376(3) . ?
C5 C6 1.385(4) . ?
F3 C1 1.309(11) . ?
F3 F2' 1.73(2) . ?
F3 F3' 0.61(3) . ?
C21 C20 1.379(4) . ?
C21 C22 1.384(4) . ?
C40 C37 1.466(4) . ?
C2 C3 1.374(4) . ?
C2 C7 1.379(4) . ?
C2 C1 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C46 C47 1.359(4) . ?
C46 C45 1.369(4) . ?
C18 C23 1.374(4) . ?
C18 C19 1.371(4) . ?
C18 C17 1.497(4) . ?
C37 C38 1.386(4) . ?
C37 C36 1.369(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.384(4) . ?
C30 C31 1.364(4) . ?
C30 C29 1.370(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.378(4) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.385(4) . ?
C34 C39 1.373(4) . ?
C34 C33 1.482(4) . ?
C34 C35 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(4) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C14 C13 1.364(4) . ?
C14 C15 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
F9' C33 1.293(10) . ?
F9' F9 0.66(2) . ?
F9' F8 1.693(19) . ?
C47 H47 0.9300 . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.379(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.381(4) . ?
C13 H13 0.9300 . ?
C38 H38 0.9300 . ?
C45 H45 0.9300 . ?
C33 F8' 1.226(11) . ?
C33 F7' 1.381(8) . ?
C33 F7 1.273(8) . ?
C33 F9 1.230(10) . ?
C33 F8 1.362(12) . ?
C1 F2' 1.276(15) . ?
C1 F3' 1.282(16) . ?
C1 F1' 1.248(15) . ?
C15 H15 0.9300 . ?
C17 F5 1.343(8) . ?
C17 F6 1.277(9) . ?
C17 F4 1.314(8) . ?
C17 F6' 1.337(8) . ?
C17 F5' 1.236(9) . ?
C17 F4' 1.200(8) . ?
F8' F7 1.356(13) . ?
F8' F8 0.785(17) . ?
F7' F7 1.096(11) . ?
F7' F9 1.481(18) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(4) . ?
C35 H35 0.9300 . ?
F5 F5' 1.320(19) . ?
F5 F4' 1.138(13) . ?
F6 F6' 1.252(14) . ?
F6 F5' 0.989(17) . ?
F4 F6' 1.330(13) . ?
F4 F4' 1.088(11) . ?

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
C8 O1 N1 109.35(18) . . ?
C40 O7 N5 108.44(18) . . ?
C24 O4 N3 108.76(19) . . ?
C10 N1 O1 105.1(2) . . ?
C41 N5 O7 105.8(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 C26 120.1(2) . . ?
C48 C43 C41 120.3(2) . . ?
C44 C43 C41 120.9(2) . . ?
C44 C43 C48 118.8(2) . . ?
O6 N4 C30 118.0(3) . . ?
O5 N4 O6 123.4(3) . . ?
O5 N4 C30 118.6(3) . . ?
C26 N3 O4 105.6(2) . . ?
O9 N6 C46 118.3(3) . . ?
O8 N6 O9 122.9(3) . . ?
O8 N6 C46 118.8(3) . . ?
C12 C11 C10 120.6(2) . . ?
C16 C11 C10 120.3(2) . . ?
C16 C11 C12 119.1(2) . . ?
N1 C10 C11 119.9(2) . . ?
N1 C10 C9 111.7(2) . . ?
C9 C10 C11 128.5(2) . . ?
O1 C8 C5 116.6(2) . . ?
C9 C8 O1 108.8(2) . . ?
C9 C8 C5 134.6(2) . . ?
N5 C41 C43 119.8(2) . . ?
N5 C41 C42 111.0(2) . . ?
C42 C41 C43 129.2(2) . . ?
O2 N2 C14 117.6(4) . . ?
O3 N2 O2 123.5(3) . . ?
O3 N2 C14 118.7(4) . . ?
N3 C26 C27 119.8(2) . . ?
N3 C26 C25 111.4(2) . . ?
C25 C26 C27 128.8(2) . . ?
C1 F2 F1' 47.4(8) . . ?
F2' F2 C1 73(2) . . ?
F2' F2 F1' 117(3) . . ?
O4 C24 C21 116.4(2) . . ?
C25 C24 O4 108.9(2) . . ?
C25 C24 C21 134.6(2) . . ?
C26 C25 H25 127.4 . . ?
C24 C25 C26 105.3(2) . . ?
C24 C25 H25 127.4 . . ?
C41 C42 H42 127.3 . . ?
C40 C42 C41 105.4(2) . . ?
C40 C42 H42 127.3 . . ?
C10 C9 H9 127.5 . . ?
C8 C9 C10 105.1(2) . . ?
C8 C9 H9 127.5 . . ?
C4 C5 C8 120.7(2) . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 C8 120.3(2) . . ?
C1 F3 F2' 47.2(7) . . ?
F3' F3 C1 74(2) . . ?
F3' F3 F2' 118(3) . . ?
C20 C21 C24 120.9(2) . . ?
C20 C21 C22 118.7(2) . . ?
C22 C21 C24 120.4(2) . . ?
O7 C40 C37 115.9(2) . . ?
C42 C40 O7 109.3(2) . . ?
C42 C40 C37 134.8(2) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C47 C46 N6 119.0(3) . . ?
C47 C46 C45 122.4(3) . . ?
C45 C46 N6 118.6(3) . . ?
C23 C18 C17 121.0(3) . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 C17 119.0(3) . . ?
C38 C37 C40 120.2(2) . . ?
C36 C37 C40 121.6(2) . . ?
C36 C37 C38 118.2(3) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C30 N4 118.7(3) . . ?
C31 C30 C29 122.5(3) . . ?
C29 C30 N4 118.8(3) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C39 C34 C33 121.8(3) . . ?
C35 C34 C39 119.2(3) . . ?
C35 C34 C33 118.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.5(3) . . ?
C30 C31 H31 120.7 . . ?
C13 C14 N2 118.9(3) . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 N2 119.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C33 F9' F8 52.2(6) . . ?
F9 F9' C33 69.5(14) . . ?
F9 F9' F8 117.9(19) . . ?
C46 C47 C48 119.0(3) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C46 C45 C44 118.0(3) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
F9' C33 C34 114.8(6) . . ?
F9' C33 F7' 96.2(7) . . ?
F9' C33 F8 79.2(9) . . ?
F8' C33 C34 116.8(6) . . ?
F8' C33 F9' 106.5(8) . . ?
F8' C33 F7' 107.1(7) . . ?
F8' C33 F7 65.7(7) . . ?
F8' C33 F9 126.2(8) . . ?
F8' C33 F8 34.8(8) . . ?
F7' C33 C34 113.2(4) . . ?
F7 C33 C34 110.9(4) . . ?
F7 C33 F9' 131.0(7) . . ?
F7 C33 F7' 48.6(5) . . ?
F7 C33 F8 99.9(8) . . ?
F9 C33 C34 113.0(6) . . ?
F9 C33 F9' 30.4(10) . . ?
F9 C33 F7' 68.8(9) . . ?
F9 C33 F7 113.3(9) . . ?
F9 C33 F8 107.2(9) . . ?
F8 C33 C34 111.7(6) . . ?
F8 C33 F7' 132.2(6) . . ?
F2 C1 F1 101.2(11) . . ?
F2 C1 C2 113.7(8) . . ?
F1 C1 C2 110.5(8) . . ?
F3 C1 F2 104.5(10) . . ?
F3 C1 F1 111.2(12) . . ?
F3 C1 C2 114.8(7) . . ?
F2' C1 F2 26.0(13) . . ?
F2' C1 F1 124.2(11) . . ?
F2' C1 F3 84.0(12) . . ?
F2' C1 C2 109.9(8) . . ?
F2' C1 F3' 109.3(11) . . ?
F3' C1 F2 125.2(11) . . ?
F3' C1 F1 88.7(12) . . ?
F3' C1 F3 27.0(14) . . ?
F3' C1 C2 112.5(8) . . ?
F1' C1 F2 81.8(12) . . ?
F1' C1 F1 19.7(15) . . ?
F1' C1 F3 120.0(11) . . ?
F1' C1 C2 116.2(9) . . ?
F1' C1 F2' 105.8(12) . . ?
F1' C1 F3' 102.7(13) . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
F5 C17 C18 114.6(4) . . ?
F6 C17 C18 113.9(6) . . ?
F6 C17 F5 103.0(6) . . ?
F6 C17 F4 110.4(9) . . ?
F6 C17 F6' 57.2(7) . . ?
F4 C17 C18 113.5(4) . . ?
F4 C17 F5 100.2(7) . . ?
F4 C17 F6' 60.2(6) . . ?
F6' C17 C18 110.3(4) . . ?
F6' C17 F5 135.1(5) . . ?
F5' C17 C18 112.5(6) . . ?
F5' C17 F5 61.4(9) . . ?
F5' C17 F6 46.3(8) . . ?
F5' C17 F4 134.0(6) . . ?
F5' C17 F6' 101.6(9) . . ?
F4' C17 C18 113.5(5) . . ?
F4' C17 F5 52.8(7) . . ?
F4' C17 F6 132.5(7) . . ?
F4' C17 F4 51.0(6) . . ?
F4' C17 F6' 108.0(7) . . ?
F4' C17 F5' 110.2(9) . . ?
C33 F8' F7 58.8(6) . . ?
F8 F8' C33 82.1(17) . . ?
F8 F8' F7 139(2) . . ?
C33 F7' F9 50.8(5) . . ?
F7 F7' C33 60.5(6) . . ?
F7 F7' F9 107.5(9) . . ?
C37 C36 H36 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
F5' F5 C17 55.3(6) . . ?
F4' F5 C17 57.2(5) . . ?
F4' F5 F5' 108.5(10) . . ?
F6' F6 C17 63.8(7) . . ?
F5' F6 C17 64.7(8) . . ?
F5' F6 F6' 125.5(15) . . ?
C17 F4 F6' 60.7(6) . . ?
F4' F4 C17 59.1(6) . . ?
F4' F4 F6' 116.0(10) . . ?
F6 F6' C17 59.0(5) . . ?
F6 F6' F4 111.0(9) . . ?
F4 F6' C17 59.0(5) . . ?
C17 F5' F5 63.3(7) . . ?
F6 F5' C17 69.0(9) . . ?
F6 F5' F5 124.7(15) . . ?
F5 F4' C17 70.0(8) . . ?
F4 F4' C17 69.9(8) . . ?
F4 F4' F5 132.6(14) . . ?
C33 F7 F8' 55.5(5) . . ?
F7' F7 C33 70.9(8) . . ?
F7' F7 F8' 117.4(10) . . ?
F9' F9 C33 80.1(17) . . ?
F9' F9 F7' 133(2) . . ?
C33 F9 F7' 60.4(7) . . ?
C33 F8 F9' 48.6(6) . . ?
F8' F8 F9' 102.9(18) . . ?
F8' F8 C33 63.0(13) . . ?
F2 F2' F3 119(4) . . ?
F2 F2' C1 81(3) . . ?
C1 F2' F3 48.8(7) . . ?
F3 F3' C1 79(3) . . ?
C1 F1' F2 50.8(7) . . ?

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 N1 C10 C11 179.8(2) . . . . ?
O1 N1 C10 C9 0.2(3) . . . . ?
O1 C8 C9 C10 0.1(3) . . . . ?
O1 C8 C5 C4 0.8(4) . . . . ?
O1 C8 C5 C6 -179.6(2) . . . . ?
O7 N5 C41 C43 -178.4(2) . . . . ?
O7 N5 C41 C42 -0.1(3) . . . . ?
O7 C40 C37 C38 -177.4(3) . . . . ?
O7 C40 C37 C36 1.6(4) . . . . ?
O4 N3 C26 C27 -178.4(2) . . . . ?
O4 N3 C26 C25 0.0(3) . . . . ?
O4 C24 C25 C26 -0.1(3) . . . . ?
O4 C24 C21 C20 4.5(4) . . . . ?
O4 C24 C21 C22 -175.1(2) . . . . ?
N1 O1 C8 C9 0.0(3) . . . . ?
N1 O1 C8 C5 179.8(2) . . . . ?
N1 C10 C9 C8 -0.2(3) . . . . ?
N5 O7 C40 C42 -0.1(3) . . . . ?
N5 O7 C40 C37 179.8(2) . . . . ?
N5 C41 C42 C40 0.1(3) . . . . ?
C27 C26 C25 C24 178.2(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C32 C31 C30 0.4(4) . . . . ?
O6 N4 C30 C31 4.7(4) . . . . ?
O6 N4 C30 C29 -174.6(3) . . . . ?
C43 C41 C42 C40 178.2(3) . . . . ?
C43 C48 C47 C46 -0.6(4) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
N4 C30 C31 C32 -179.7(2) . . . . ?
N4 C30 C29 C28 179.1(3) . . . . ?
N3 O4 C24 C25 0.1(3) . . . . ?
N3 O4 C24 C21 177.9(2) . . . . ?
N3 C26 C25 C24 0.0(3) . . . . ?
N6 C46 C47 C48 179.0(3) . . . . ?
N6 C46 C45 C44 -178.7(3) . . . . ?
C11 C10 C9 C8 -179.8(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C11 C16 C15 C14 0.4(5) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C10 C11 C16 C15 -178.9(3) . . . . ?
C8 O1 N1 C10 -0.1(3) . . . . ?
C8 C5 C4 C3 179.2(3) . . . . ?
C8 C5 C6 C7 -179.4(3) . . . . ?
C41 C43 C48 C47 -178.3(3) . . . . ?
C41 C43 C44 C45 178.6(3) . . . . ?
C41 C42 C40 O7 0.0(3) . . . . ?
C41 C42 C40 C37 -179.9(3) . . . . ?
N2 C14 C13 C12 -179.7(3) . . . . ?
N2 C14 C15 C16 179.3(3) . . . . ?
C26 C27 C28 C29 178.1(3) . . . . ?
C26 C27 C32 C31 -178.7(2) . . . . ?
F2 C1 F2' F3 142(3) . . . . ?
F2 C1 F3' F3 -45(3) . . . . ?
C24 O4 N3 C26 0.0(3) . . . . ?
C24 C21 C20 C19 -178.6(3) . . . . ?
C24 C21 C22 C23 178.9(3) . . . . ?
C25 C24 C21 C20 -178.5(3) . . . . ?
C25 C24 C21 C22 2.0(5) . . . . ?
C42 C40 C37 C38 2.5(5) . . . . ?
C42 C40 C37 C36 -178.5(3) . . . . ?
C9 C8 C5 C4 -179.4(3) . . . . ?
C9 C8 C5 C6 0.2(4) . . . . ?
F1 C1 F2' F2 -31(4) . . . . ?
F1 C1 F2' F3 111.7(14) . . . . ?
F1 C1 F3' F3 -147(3) . . . . ?
F1 C1 F1' F2 170(5) . . . . ?
C5 C8 C9 C10 -179.7(3) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C5 C6 C7 C2 0.6(5) . . . . ?
O2 N2 C14 C13 -175.5(3) . . . . ?
O2 N2 C14 C15 4.2(5) . . . . ?
F3 C1 F2' F2 -142(3) . . . . ?
F3 C1 F1' F2 102.0(12) . . . . ?
C21 C24 C25 C26 -177.3(3) . . . . ?
C21 C20 C19 C18 -0.3(5) . . . . ?
C21 C22 C23 C18 -0.3(5) . . . . ?
C40 O7 N5 C41 0.1(3) . . . . ?
C40 C37 C38 C39 179.1(3) . . . . ?
C40 C37 C36 C35 -179.0(3) . . . . ?
C2 C1 F2' F2 104(3) . . . . ?
C2 C1 F2' F3 -114.3(8) . . . . ?
C2 C1 F3' F3 101(3) . . . . ?
C2 C1 F1' F2 -112.4(9) . . . . ?
O5 N4 C30 C31 -174.4(3) . . . . ?
O5 N4 C30 C29 6.3(5) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
O9 N6 C46 C47 3.0(4) . . . . ?
O9 N6 C46 C45 -178.1(3) . . . . ?
O3 N2 C14 C13 8.3(5) . . . . ?
O3 N2 C14 C15 -171.9(3) . . . . ?
C28 C27 C26 N3 -10.9(4) . . . . ?
C28 C27 C26 C25 171.1(3) . . . . ?
C28 C27 C32 C31 0.1(4) . . . . ?
C18 C17 F5 F5' -103.3(7) . . . . ?
C18 C17 F5 F4' 101.6(6) . . . . ?
C18 C17 F6 F6' -99.5(7) . . . . ?
C18 C17 F6 F5' 98.9(11) . . . . ?
C18 C17 F4 F6' 100.8(6) . . . . ?
C18 C17 F4 F4' -102.0(7) . . . . ?
C18 C17 F6' F6 106.0(7) . . . . ?
C18 C17 F6' F4 -106.1(5) . . . . ?
C18 C17 F5' F5 106.7(6) . . . . ?
C18 C17 F5' F6 -102.2(11) . . . . ?
C18 C17 F4' F5 -103.9(6) . . . . ?
C18 C17 F4' F4 102.0(6) . . . . ?
C37 C36 C35 C34 0.5(6) . . . . ?
C32 C27 C26 N3 167.9(3) . . . . ?
C32 C27 C26 C25 -10.2(4) . . . . ?
C32 C27 C28 C29 -0.7(4) . . . . ?
C48 C43 C41 N5 167.9(3) . . . . ?
C48 C43 C41 C42 -10.1(4) . . . . ?
C48 C43 C44 C45 -0.3(4) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C2 C1 F2 130.7(8) . . . . ?
C3 C2 C1 F1 -116.4(10) . . . . ?
C3 C2 C1 F3 10.4(9) . . . . ?
C3 C2 C1 F2' 102.9(11) . . . . ?
C3 C2 C1 F3' -19.0(12) . . . . ?
C3 C2 C1 F1' -137.0(12) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C34 C39 C38 C37 -0.6(5) . . . . ?
C34 C33 F8' F7 102.2(6) . . . . ?
C34 C33 F8' F8 -90.0(17) . . . . ?
C34 C33 F7' F7 -98.0(7) . . . . ?
C34 C33 F7' F9 106.9(7) . . . . ?
C34 C33 F7 F8' -110.9(7) . . . . ?
C34 C33 F7 F7' 103.0(7) . . . . ?
C34 C33 F9 F9' 100.1(17) . . . . ?
C34 C33 F9 F7' -107.1(6) . . . . ?
C34 C33 F8 F9' -112.5(7) . . . . ?
C34 C33 F8 F8' 106.1(15) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C7 C2 C1 F2 -49.4(9) . . . . ?
C7 C2 C1 F1 63.6(11) . . . . ?
C7 C2 C1 F3 -169.6(9) . . . . ?
C7 C2 C1 F2' -77.1(11) . . . . ?
C7 C2 C1 F3' 161.0(11) . . . . ?
C7 C2 C1 F1' 43.0(12) . . . . ?
C31 C30 C29 C28 -0.3(5) . . . . ?
C12 C11 C10 N1 0.8(4) . . . . ?
C12 C11 C10 C9 -179.6(3) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
F9' C33 F8' F7 -128.1(8) . . . . ?
F9' C33 F8' F8 39.7(18) . . . . ?
F9' C33 F7' F7 141.6(9) . . . . ?
F9' C33 F7' F9 -13.5(9) . . . . ?
F9' C33 F7 F8' 91.2(12) . . . . ?
F9' C33 F7 F7' -54.8(13) . . . . ?
F9' C33 F9 F7' 153(2) . . . . ?
F9' C33 F8 F8' -141.4(18) . . . . ?
C47 C46 C45 C44 0.2(5) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
O8 N6 C46 C47 -178.5(3) . . . . ?
O8 N6 C46 C45 0.5(5) . . . . ?
C16 C11 C10 N1 -179.9(3) . . . . ?
C16 C11 C10 C9 -0.3(4) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C44 C43 C41 N5 -11.0(4) . . . . ?
C44 C43 C41 C42 171.0(3) . . . . ?
C44 C43 C48 C47 0.7(4) . . . . ?
C22 C21 C20 C19 0.9(4) . . . . ?
C23 C18 C19 C20 -0.5(5) . . . . ?
C23 C18 C17 F5 -9.5(10) . . . . ?
C23 C18 C17 F6 -127.8(12) . . . . ?
C23 C18 C17 F4 104.8(12) . . . . ?
C23 C18 C17 F6' 170.2(10) . . . . ?
C23 C18 C17 F5' -77.1(17) . . . . ?
C23 C18 C17 F4' 48.8(13) . . . . ?
C19 C18 C23 C22 0.8(5) . . . . ?
C19 C18 C17 F5 169.7(9) . . . . ?
C19 C18 C17 F6 51.4(12) . . . . ?
C19 C18 C17 F4 -76.0(12) . . . . ?
C19 C18 C17 F6' -10.7(10) . . . . ?
C19 C18 C17 F5' 102.0(16) . . . . ?
C19 C18 C17 F4' -132.1(13) . . . . ?
C39 C34 C33 F9' -88.7(9) . . . . ?
C39 C34 C33 F8' 37.0(10) . . . . ?
C39 C34 C33 F7' 162.2(7) . . . . ?
C39 C34 C33 F7 109.6(10) . . . . ?
C39 C34 C33 F9 -122.0(13) . . . . ?
C39 C34 C33 F8 -0.9(11) . . . . ?
C39 C34 C35 C36 -1.1(6) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C38 C37 C36 C35 0.0(6) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C33 C34 C39 C38 179.1(3) . . . . ?
C33 C34 C35 C36 -179.1(4) . . . . ?
C33 F9' F9 F7' -32.7(19) . . . . ?
C33 F9' F8 F8' 34.8(15) . . . . ?
C33 F8' F7 F7' 36.5(8) . . . . ?
C33 F8' F8 F9' -28.7(10) . . . . ?
C33 F7' F7 F8' -31.2(7) . . . . ?
C33 F7' F9 F9' 38(2) . . . . ?
C1 F2 F2' F3 -31.7(19) . . . . ?
C1 F3 F2' F2 44(3) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C15 C14 C13 C12 0.5(5) . . . . ?
C17 C18 C23 C22 180.0(3) . . . . ?
C17 C18 C19 C20 -179.7(3) . . . . ?
C17 F5 F5' F6 -33.3(12) . . . . ?
C17 F5 F4' F4 33.9(9) . . . . ?
C17 F6 F6' F4 -29.2(7) . . . . ?
C17 F6 F5' F5 31.7(11) . . . . ?
C17 F4 F6' F6 29.2(7) . . . . ?
C17 F4 F4' F5 -33.9(9) . . . . ?
F8' C33 F7' F7 32.2(9) . . . . ?
F8' C33 F7' F9 -122.9(8) . . . . ?
F8' C33 F7 F7' -146.1(9) . . . . ?
F8' C33 F9 F9' -57(2) . . . . ?
F8' C33 F9 F7' 96.2(10) . . . . ?
F8' C33 F8 F9' 141.4(18) . . . . ?
F7' C33 F8' F7 -26.0(7) . . . . ?
F7' C33 F8' F8 141.8(16) . . . . ?
F7' C33 F7 F8' 146.1(9) . . . . ?
F7' C33 F9 F9' -153(2) . . . . ?
F7' C33 F8 F9' 88.6(11) . . . . ?
F7' C33 F8 F8' -53(2) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C35 C34 C39 C38 1.1(5) . . . . ?
C35 C34 C33 F9' 89.3(9) . . . . ?
C35 C34 C33 F8' -145.0(9) . . . . ?
C35 C34 C33 F7' -19.8(8) . . . . ?
C35 C34 C33 F7 -72.5(10) . . . . ?
C35 C34 C33 F9 56.0(13) . . . . ?
C35 C34 C33 F8 177.1(10) . . . . ?
F5 C17 F6 F6' 135.7(6) . . . . ?
F5 C17 F6 F5' -25.8(13) . . . . ?
F5 C17 F4 F6' -136.5(6) . . . . ?
F5 C17 F4 F4' 20.7(8) . . . . ?
F5 C17 F6' F6 -74.5(11) . . . . ?
F5 C17 F6' F4 73.5(11) . . . . ?
F5 C17 F5' F6 151.1(14) . . . . ?
F5 C17 F4' F4 -154.1(9) . . . . ?
F6 C17 F5 F5' 21.0(10) . . . . ?
F6 C17 F5 F4' -134.1(10) . . . . ?
F6 C17 F4 F6' -28.4(7) . . . . ?
F6 C17 F4 F4' 128.8(9) . . . . ?
F6 C17 F6' F4 147.9(8) . . . . ?
F6 C17 F5' F5 -151.1(13) . . . . ?
F6 C17 F4' F5 71.8(13) . . . . ?
F6 C17 F4' F4 -82.3(13) . . . . ?
F4 C17 F5 F5' 134.9(8) . . . . ?
F4 C17 F5 F4' -20.2(8) . . . . ?
F4 C17 F6 F6' 29.5(8) . . . . ?
F4 C17 F6 F5' -132.1(12) . . . . ?
F4 C17 F6' F6 -147.9(8) . . . . ?
F4 C17 F5' F5 -75.7(14) . . . . ?
F4 C17 F5' F6 75.3(19) . . . . ?
F4 C17 F4' F5 154.1(9) . . . . ?
F6' C17 F5 F5' 77.2(12) . . . . ?
F6' C17 F5 F4' -77.9(12) . . . . ?
F6' C17 F6 F5' -161.5(15) . . . . ?
F6' C17 F4 F4' 157.2(8) . . . . ?
F6' C17 F5' F5 -135.3(6) . . . . ?
F6' C17 F5' F6 15.8(14) . . . . ?
F6' C17 F4' F5 133.4(7) . . . . ?
F6' C17 F4' F4 -20.7(8) . . . . ?
F6' F6 F5' C17 -20.4(14) . . . . ?
F6' F6 F5' F5 11(2) . . . . ?
F6' F4 F4' C17 22.1(7) . . . . ?
F6' F4 F4' F5 -11.8(14) . . . . ?
F5' C17 F5 F4' -155.1(9) . . . . ?
F5' C17 F6 F6' 161.5(15) . . . . ?
F5' C17 F4 F6' -76.7(15) . . . . ?
F5' C17 F4 F4' 80.5(16) . . . . ?
F5' C17 F6' F6 -13.5(12) . . . . ?
F5' C17 F6' F4 134.4(8) . . . . ?
F5' C17 F4' F5 23.2(9) . . . . ?
F5' C17 F4' F4 -130.9(9) . . . . ?
F5' F5 F4' C17 -21.4(7) . . . . ?
F5' F5 F4' F4 12.4(13) . . . . ?
F5' F6 F6' C17 20.6(15) . . . . ?
F5' F6 F6' F4 -9(2) . . . . ?
F4' C17 F5 F5' 155.1(9) . . . . ?
F4' C17 F6 F6' 84.8(12) . . . . ?
F4' C17 F6 F5' -76.8(17) . . . . ?
F4' C17 F4 F6' -157.2(8) . . . . ?
F4' C17 F6' F6 -129.5(9) . . . . ?
F4' C17 F6' F4 18.4(7) . . . . ?
F4' C17 F5' F5 -20.9(8) . . . . ?
F4' C17 F5' F6 130.1(13) . . . . ?
F4' F5 F5' C17 21.9(7) . . . . ?
F4' F5 F5' F6 -11.4(16) . . . . ?
F4' F4 F6' C17 -21.7(7) . . . . ?
F4' F4 F6' F6 7.5(11) . . . . ?
F7 C33 F8' F8 167.8(19) . . . . ?
F7 C33 F7' F9 -155.1(9) . . . . ?
F7 C33 F9 F9' -132.7(19) . . . . ?
F7 C33 F9 F7' 20.1(7) . . . . ?
F7 C33 F8 F9' 130.1(8) . . . . ?
F7 C33 F8 F8' -11.3(17) . . . . ?
F7 F8' F8 F9' -13(3) . . . . ?
F7 F8' F8 C33 16(2) . . . . ?
F7 F7' F9 F9' 15(3) . . . . ?
F7 F7' F9 C33 -22.6(7) . . . . ?
F9 F9' C33 C34 -93.7(19) . . . . ?
F9 F9' C33 F8' 135.4(19) . . . . ?
F9 F9' C33 F7' 25.4(19) . . . . ?
F9 F9' C33 F7 63(2) . . . . ?
F9 F9' C33 F8 157(2) . . . . ?
F9 F9' F8 C33 -24(2) . . . . ?
F9 F9' F8 F8' 11(3) . . . . ?
F9 C33 F8' F7 -102.0(12) . . . . ?
F9 C33 F8' F8 66(2) . . . . ?
F9 C33 F7' F7 155.1(9) . . . . ?
F9 C33 F7 F8' 120.7(9) . . . . ?
F9 C33 F7 F7' -25.3(10) . . . . ?
F9 C33 F8 F9' 11.8(12) . . . . ?
F9 C33 F8 F8' -129.6(17) . . . . ?
F9 F7' F7 C33 20.0(6) . . . . ?
F9 F7' F7 F8' -11.2(11) . . . . ?
F8 F9' C33 C34 109.1(6) . . . . ?
F8 F9' C33 F8' -21.8(9) . . . . ?
F8 F9' C33 F7' -131.8(6) . . . . ?
F8 F9' C33 F7 -93.7(11) . . . . ?
F8 F9' C33 F9 -157(2) . . . . ?
F8 F9' F9 C33 20.3(16) . . . . ?
F8 F9' F9 F7' -12(3) . . . . ?
F8 C33 F8' F7 -167.8(19) . . . . ?
F8 C33 F7' F7 60.6(14) . . . . ?
F8 C33 F7' F9 -94.5(12) . . . . ?
F8 C33 F7 F8' 7.0(11) . . . . ?
F8 C33 F7 F7' -139.0(9) . . . . ?
F8 C33 F9 F9' -23(2) . . . . ?
F8 C33 F9 F7' 129.3(6) . . . . ?
F8 F8' F7 C33 -19(3) . . . . ?
F8 F8' F7 F7' 18(3) . . . . ?
F2' F2 C1 F1 155(3) . . . . ?
F2' F2 C1 F3 39(3) . . . . ?
F2' F2 C1 C2 -87(3) . . . . ?
F2' F2 C1 F3' 58(4) . . . . ?
F2' F2 C1 F1' 158(3) . . . . ?
F2' F2 F1' C1 -24(3) . . . . ?
F2' F3 C1 F2 -16.1(14) . . . . ?
F2' F3 C1 F1 -124.4(11) . . . . ?
F2' F3 C1 C2 109.1(9) . . . . ?
F2' F3 C1 F3' -160(3) . . . . ?
F2' F3 C1 F1' -104.8(14) . . . . ?
F2' F3 F3' C1 17(2) . . . . ?
F2' C1 F3' F3 -21(3) . . . . ?
F2' C1 F1' F2 9.8(15) . . . . ?
F3' F3 C1 F2 144(3) . . . . ?
F3' F3 C1 F1 35(3) . . . . ?
F3' F3 C1 C2 -91(3) . . . . ?
F3' F3 C1 F2' 160(3) . . . . ?
F3' F3 C1 F1' 55(3) . . . . ?
F3' F3 F2' F2 21(5) . . . . ?
F3' F3 F2' C1 -22(3) . . . . ?
F3' C1 F2' F2 -133(3) . . . . ?
F3' C1 F2' F3 9.6(14) . . . . ?
F3' C1 F1' F2 124.4(11) . . . . ?
F1' F2 C1 F1 -3.4(17) . . . . ?
F1' F2 C1 F3 -119.0(11) . . . . ?
F1' F2 C1 C2 115.1(10) . . . . ?
F1' F2 C1 F2' -158(3) . . . . ?
F1' F2 C1 F3' -99.8(16) . . . . ?
F1' F2 F2' F3 -14(4) . . . . ?
F1' F2 F2' C1 18(2) . . . . ?
F1' C1 F2' F2 -23(3) . . . . ?
F1' C1 F2' F3 119.5(12) . . . . ?
F1' C1 F3' F3 -133(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.621
