# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_zyw-220602-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2176621'
loop_
_audit_author_name
_audit_author_address
cxq
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_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        CXQ-220602-2
_chemical_formula_moiety         'C21 H18 Br F7 N2'
_chemical_formula_sum            'C21 H18 Br F7 N2'
_chemical_formula_weight         511.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N F Br'
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'
Br Br -0.6763 1.2805 '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                   9.0199(4)
_cell_length_b                   9.6664(5)
_cell_length_c                   12.1317(5)
_cell_angle_alpha                80.233(4)
_cell_angle_beta                 78.910(4)
_cell_angle_gamma                79.201(4)
_cell_volume                     1009.79(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.7700
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80804
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8740
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.966
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  67.12   0.38    0.04    --   43.34  49.00 -77.00  124
  2  ω     74.00 102.88   0.38    0.04    --   43.34  49.00 -77.00   76
  3  ω    126.00 173.88   0.38    0.10    --  109.59  45.00-150.00  126
  4  ω    122.00 176.34   0.38    0.10    --  109.59  61.00-120.00  143
  5  ω     87.00 176.30   0.38    0.10    --  109.59  49.00 -77.00  235
  6  ω    102.00 127.08   0.38    0.10    --  109.59  45.00 -30.00   66
  7  ω    132.00 177.22   0.38    0.10    --  109.59  45.00 -30.00  119
  8  ω     88.00 173.12   0.38    0.10    --  109.59  45.00   0.00  224
  9  ω    -78.00 -44.94   0.38    0.10    --  -96.00  77.00-180.00   87
 10  ω    -55.00 -19.66   0.38    0.10    --  -96.00  49.00 -77.00   93
 11  ω    -59.00 -28.98   0.38    0.10    --  -96.00  61.00 -60.00   79
 12  ω    -47.00 -18.88   0.38    0.10    --  -96.00  45.00  90.00   74
 13  ω    -51.00 -25.92   0.38    0.10    --  -96.00  45.00 120.00   66
 14  ω    -50.00 -21.88   0.38    0.10    --  -96.00  45.00 150.00   74
 15  ω    -25.00  35.04   0.38    0.04    --  -43.34  19.00  30.00  158
 16  ω    -11.00  33.46   0.38    0.04    --  -43.34  37.00  60.00  117
 17  ω    -45.00  31.00   0.38    0.04    --  -43.34  49.00 -77.00  200
 18  ω     40.00  69.64   0.38    0.10    --  109.59 -61.00 -90.00   78
 19  ω     93.00 147.34   0.38    0.10    --  109.59 125.00 120.00  143
 20  ω      1.00  27.22   0.38    0.04    --   43.34 -49.00 135.00   69
 21  ω     37.00  65.12   0.38    0.10    --  109.59 -61.00 150.00   74
 22  ω     52.00  99.88   0.38    0.10    --  109.59 -94.00  60.00  126
 23  ω     90.00 115.08   0.38    0.10    --  109.59-125.00  60.00   66
 24  ω     68.00 103.72   0.38    0.10    --  109.59-125.00   0.00   94
 25  ω     37.00  98.56   0.38    0.04    --   43.34-125.00 -60.00  162
 26  ω     71.00 115.08   0.38    0.10    --  109.59-125.00-180.00  116
 27  ω     45.00 104.28   0.38    0.10    --  109.59-125.00-120.00  156
 28  ω     38.00 106.02   0.38    0.10    --  109.59 -94.00-120.00  179
 29  ω    -87.00 -31.14   0.38    0.10    --  -96.00 125.00   0.00  147
 30  ω    -86.00 -40.78   0.38    0.10    --  -96.00 125.00 -30.00  119
 31  ω    -56.00 -28.64   0.38    0.04    --  -43.34 -49.00 135.00   72
 32  ω   -116.00 -55.96   0.38    0.04    --  -43.34 -49.00 135.00  158
 33  ω   -159.00-132.02   0.38    0.10    --  -96.00 -49.00 135.00   71
 34  ω   -115.00 -72.06   0.38    0.10    --  -96.00 -49.00 135.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1294223000
_diffrn_orient_matrix_UB_12      0.0115089000
_diffrn_orient_matrix_UB_13      -0.0690717000
_diffrn_orient_matrix_UB_21      0.0085511000
_diffrn_orient_matrix_UB_22      0.1590348000
_diffrn_orient_matrix_UB_23      -0.0382766000
_diffrn_orient_matrix_UB_31      0.1194337000
_diffrn_orient_matrix_UB_32      -0.0376109000
_diffrn_orient_matrix_UB_33      -0.1041018000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3530
_reflns_number_total             3689
_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 1.5 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.045
_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)+(0.0299P)²+0.5241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00P(H00F,H00G), C00R(H00H,H00K), C00S(H00L,
 H00N), C00T(H00O,H00P), C00U(H00Q,H00R)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00M(H00M)
;
_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
Br01 Br 0.35911(2) 0.74018(2) 0.06340(2) 0.02724(8) Uani 1 1 d . . . . .
F002 F 0.47253(12) 0.19666(11) 0.43882(9) 0.0253(2) Uani 1 1 d . . . . .
F003 F 0.49744(14) -0.03201(12) 0.34569(10) 0.0329(3) Uani 1 1 d . . . . .
F004 F 0.08391(12) 0.15135(13) 0.49830(10) 0.0322(3) Uani 1 1 d . . . . .
F005 F 0.40211(15) 0.05466(14) 0.14598(10) 0.0376(3) Uani 1 1 d . . . . .
F006 F 0.25044(15) -0.01717(14) 0.35756(11) 0.0412(3) Uani 1 1 d . . . . .
F007 F 0.48718(17) 0.21866(15) 0.20354(10) 0.0462(3) Uani 1 1 d . . . . .
F008 F 0.24532(17) 0.22901(16) 0.21198(11) 0.0496(4) Uani 1 1 d . . . . .
N009 N 0.21571(15) 0.49229(15) 0.65248(12) 0.0166(3) Uani 1 1 d . . . . .
N00A N 0.14356(16) 0.42449(16) 0.85530(12) 0.0194(3) Uani 1 1 d . . . . .
C00B C 0.23002(18) 0.43710(18) 0.55280(14) 0.0174(3) Uani 1 1 d . . . . .
C00C C 0.20185(19) 0.29938(18) 0.58214(14) 0.0180(3) Uani 1 1 d . . . . .
C00D C 0.17796(18) 0.38996(18) 0.74390(14) 0.0170(3) Uani 1 1 d . . . . .
C00E C 0.40752(19) 0.66735(17) 0.29311(14) 0.0183(3) Uani 1 1 d . . . . .
H00E H 0.486145 0.724400 0.270659 0.022 Uiso 1 1 calc R U . . .
C00F C 0.16789(19) 0.26770(18) 0.70266(14) 0.0175(3) Uani 1 1 d . . . . .
C00G C 0.32065(19) 0.64862(18) 0.21557(14) 0.0193(3) Uani 1 1 d . . . . .
C00H C 0.3408(2) 0.15217(18) 0.43471(14) 0.0192(3) Uani 1 1 d . . . . .
C00I C 0.17500(19) 0.50270(18) 0.35731(15) 0.0195(3) Uani 1 1 d . . . . .
H00I H 0.094375 0.447898 0.379384 0.023 Uiso 1 1 calc R U . . .
C00J C 0.20448(19) 0.56723(18) 0.24600(14) 0.0196(3) Uani 1 1 d . . . . .
H00J H 0.146137 0.555809 0.191720 0.024 Uiso 1 1 calc R U . . .
C00K C 0.26185(19) 0.51664(17) 0.43820(14) 0.0172(3) Uani 1 1 d . . . . .
C00L C 0.2144(2) 0.19913(18) 0.50234(14) 0.0195(3) Uani 1 1 d . . . . .
C00M C 0.37737(19) 0.60108(17) 0.40431(14) 0.0177(3) Uani 1 1 d . . . . .
H00M H 0.436057 0.613302 0.458103 0.021 Uiso 1 1 calc R U . . .
C00N C 0.1716(2) 0.0780(2) 0.87780(15) 0.0252(4) Uani 1 1 d . . . . .
H00A H 0.138306 -0.014917 0.908517 0.030 Uiso 1 1 calc R U . . .
H00B H 0.284853 0.062961 0.866144 0.030 Uiso 1 1 calc R U . . .
C00O C 0.2336(2) 0.63742(18) 0.66143(15) 0.0223(4) Uani 1 1 d . . . . .
H00C H 0.191725 0.704935 0.599716 0.027 Uiso 1 1 calc R U . . .
H00D H 0.343457 0.643607 0.654461 0.027 Uiso 1 1 calc R U . . .
C00P C 0.1931(2) 0.5563(2) 0.86803(15) 0.0243(4) Uani 1 1 d . . . . .
H00F H 0.305591 0.539991 0.863876 0.029 Uiso 1 1 calc R U . . .
H00G H 0.145571 0.584285 0.943279 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.3640(2) 0.05913(19) 0.34383(15) 0.0231(4) Uani 1 1 d . . . . .
C00R C 0.1189(2) 0.13073(19) 0.76377(15) 0.0220(4) Uani 1 1 d . . . . .
H00H H 0.158209 0.056139 0.713972 0.026 Uiso 1 1 calc R U . . .
H00K H 0.005757 0.143145 0.776000 0.026 Uiso 1 1 calc R U . . .
C00S C 0.1872(2) 0.3112(2) 0.94600(15) 0.0238(4) Uani 1 1 d . . . . .
H00L H 0.165341 0.352138 1.017971 0.029 Uiso 1 1 calc R U . . .
H00N H 0.299192 0.279874 0.929181 0.029 Uiso 1 1 calc R U . . .
C00T C 0.1092(2) 0.1807(2) 0.96436(15) 0.0237(4) Uani 1 1 d . . . . .
H00O H -0.001320 0.212557 0.962671 0.028 Uiso 1 1 calc R U . . .
H00P H 0.119524 0.128753 1.040890 0.028 Uiso 1 1 calc R U . . .
C00U C 0.1481(2) 0.6749(2) 0.77605(16) 0.0258(4) Uani 1 1 d . . . . .
H00Q H 0.173805 0.765097 0.789733 0.031 Uiso 1 1 calc R U . . .
H00R H 0.036397 0.687990 0.776972 0.031 Uiso 1 1 calc R U . . .
C00V C 0.3756(2) 0.1416(2) 0.22364(16) 0.0295(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00G 1.9042(17) . ?
F002 C00H 1.349(2) . ?
F003 C00Q 1.354(2) . ?
F004 C00L 1.355(2) . ?
F005 C00V 1.326(2) . ?
F006 C00Q 1.340(2) . ?
F007 C00V 1.324(3) . ?
F008 C00V 1.329(2) . ?
N009 C00B 1.377(2) . ?
N009 C00D 1.390(2) . ?
N009 C00O 1.466(2) . ?
N00A C00D 1.410(2) . ?
N00A C00P 1.467(2) . ?
N00A C00S 1.470(2) . ?
C00B C00C 1.376(2) . ?
C00B C00K 1.474(2) . ?
C00C C00F 1.427(2) . ?
C00C C00L 1.457(2) . ?
C00D C00F 1.383(2) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.388(2) . ?
C00E C00M 1.391(2) . ?
C00F C00R 1.503(2) . ?
C00G C00J 1.384(3) . ?
C00H C00L 1.323(3) . ?
C00H C00Q 1.499(2) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.386(2) . ?
C00I C00K 1.405(2) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.400(2) . ?
C00M H00M 0.9500 . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00R 1.524(3) . ?
C00N C00T 1.524(3) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C00U 1.521(2) . ?
C00P H00F 0.9900 . ?
C00P H00G 0.9900 . ?
C00P C00U 1.514(3) . ?
C00Q C00V 1.533(3) . ?
C00R H00H 0.9900 . ?
C00R H00K 0.9900 . ?
C00S H00L 0.9900 . ?
C00S H00N 0.9900 . ?
C00S C00T 1.521(3) . ?
C00T H00O 0.9900 . ?
C00T H00P 0.9900 . ?
C00U H00Q 0.9900 . ?
C00U H00R 0.9900 . ?

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
C00B N009 C00D 109.46(14) . . ?
C00B N009 C00O 125.54(14) . . ?
C00D N009 C00O 124.98(14) . . ?
C00D N00A C00P 114.48(14) . . ?
C00D N00A C00S 116.82(14) . . ?
C00P N00A C00S 109.83(14) . . ?
N009 C00B C00K 125.01(15) . . ?
C00C C00B N009 106.84(15) . . ?
C00C C00B C00K 128.08(15) . . ?
C00B C00C C00F 109.50(15) . . ?
C00B C00C C00L 124.97(15) . . ?
C00F C00C C00L 125.42(15) . . ?
N009 C00D N00A 120.40(15) . . ?
C00F C00D N009 108.56(14) . . ?
C00F C00D N00A 130.74(16) . . ?
C00G C00E H00E 120.6 . . ?
C00G C00E C00M 118.80(15) . . ?
C00M C00E H00E 120.6 . . ?
C00C C00F C00R 123.75(15) . . ?
C00D C00F C00C 105.63(15) . . ?
C00D C00F C00R 130.41(15) . . ?
C00E C00G Br01 119.31(13) . . ?
C00J C00G Br01 118.76(13) . . ?
C00J C00G C00E 121.92(16) . . ?
F002 C00H C00Q 110.70(14) . . ?
C00L C00H F002 119.12(15) . . ?
C00L C00H C00Q 130.07(16) . . ?
C00J C00I H00I 119.3 . . ?
C00J C00I C00K 121.40(16) . . ?
C00K C00I H00I 119.3 . . ?
C00G C00J C00I 118.63(16) . . ?
C00G C00J H00J 120.7 . . ?
C00I C00J H00J 120.7 . . ?
C00I C00K C00B 118.07(15) . . ?
C00M C00K C00B 123.68(15) . . ?
C00M C00K C00I 118.21(15) . . ?
F004 C00L C00C 116.07(14) . . ?
C00H C00L F004 118.22(15) . . ?
C00H C00L C00C 125.71(16) . . ?
C00E C00M C00K 121.03(15) . . ?
C00E C00M H00M 119.5 . . ?
C00K C00M H00M 119.5 . . ?
H00A C00N H00B 107.8 . . ?
C00R C00N H00A 109.0 . . ?
C00R C00N H00B 109.0 . . ?
C00T C00N H00A 109.0 . . ?
C00T C00N H00B 109.0 . . ?
C00T C00N C00R 113.06(15) . . ?
N009 C00O H00C 110.0 . . ?
N009 C00O H00D 110.0 . . ?
N009 C00O C00U 108.51(14) . . ?
H00C C00O H00D 108.4 . . ?
C00U C00O H00C 110.0 . . ?
C00U C00O H00D 110.0 . . ?
N00A C00P H00F 109.5 . . ?
N00A C00P H00G 109.5 . . ?
N00A C00P C00U 110.77(15) . . ?
H00F C00P H00G 108.1 . . ?
C00U C00P H00F 109.5 . . ?
C00U C00P H00G 109.5 . . ?
F003 C00Q C00H 109.85(15) . . ?
F003 C00Q C00V 105.75(14) . . ?
F006 C00Q F003 108.32(15) . . ?
F006 C00Q C00H 111.79(15) . . ?
F006 C00Q C00V 107.27(16) . . ?
C00H C00Q C00V 113.55(15) . . ?
C00F C00R C00N 115.62(15) . . ?
C00F C00R H00H 108.4 . . ?
C00F C00R H00K 108.4 . . ?
C00N C00R H00H 108.4 . . ?
C00N C00R H00K 108.4 . . ?
H00H C00R H00K 107.4 . . ?
N00A C00S H00L 108.2 . . ?
N00A C00S H00N 108.2 . . ?
N00A C00S C00T 116.34(15) . . ?
H00L C00S H00N 107.4 . . ?
C00T C00S H00L 108.2 . . ?
C00T C00S H00N 108.2 . . ?
C00N C00T H00O 108.6 . . ?
C00N C00T H00P 108.6 . . ?
C00S C00T C00N 114.84(15) . . ?
C00S C00T H00O 108.6 . . ?
C00S C00T H00P 108.6 . . ?
H00O C00T H00P 107.5 . . ?
C00O C00U H00Q 109.8 . . ?
C00O C00U H00R 109.8 . . ?
C00P C00U C00O 109.20(15) . . ?
C00P C00U H00Q 109.8 . . ?
C00P C00U H00R 109.8 . . ?
H00Q C00U H00R 108.3 . . ?
F005 C00V F008 107.97(16) . . ?
F005 C00V C00Q 111.39(17) . . ?
F007 C00V F005 108.54(16) . . ?
F007 C00V F008 108.20(18) . . ?
F007 C00V C00Q 110.64(16) . . ?
F008 C00V C00Q 110.00(16) . . ?

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
Br01 C00G C00J C00I -178.90(12) . . . . ?
F002 C00H C00L F004 -178.91(14) . . . . ?
F002 C00H C00L C00C 1.2(3) . . . . ?
F002 C00H C00Q F003 42.56(19) . . . . ?
F002 C00H C00Q F006 162.85(15) . . . . ?
F002 C00H C00Q C00V -75.61(19) . . . . ?
F003 C00Q C00V F005 57.0(2) . . . . ?
F003 C00Q C00V F007 -63.86(19) . . . . ?
F003 C00Q C00V F008 176.65(16) . . . . ?
F006 C00Q C00V F005 -58.5(2) . . . . ?
F006 C00Q C00V F007 -179.31(15) . . . . ?
F006 C00Q C00V F008 61.2(2) . . . . ?
N009 C00B C00C C00F 0.49(19) . . . . ?
N009 C00B C00C C00L -175.97(16) . . . . ?
N009 C00B C00K C00I -134.72(17) . . . . ?
N009 C00B C00K C00M 47.7(2) . . . . ?
N009 C00D C00F C00C 0.29(18) . . . . ?
N009 C00D C00F C00R -174.57(16) . . . . ?
N009 C00O C00U C00P 49.4(2) . . . . ?
N00A C00D C00F C00C 173.86(16) . . . . ?
N00A C00D C00F C00R -1.0(3) . . . . ?
N00A C00P C00U C00O -64.60(19) . . . . ?
N00A C00S C00T C00N 77.2(2) . . . . ?
C00B N009 C00D N00A -174.35(14) . . . . ?
C00B N009 C00D C00F 0.01(18) . . . . ?
C00B N009 C00O C00U 157.05(16) . . . . ?
C00B C00C C00F C00D -0.48(19) . . . . ?
C00B C00C C00F C00R 174.80(16) . . . . ?
C00B C00C C00L F004 -118.15(19) . . . . ?
C00B C00C C00L C00H 61.8(3) . . . . ?
C00B C00K C00M C00E 176.39(15) . . . . ?
C00C C00B C00K C00I 41.9(2) . . . . ?
C00C C00B C00K C00M -135.70(19) . . . . ?
C00C C00F C00R C00N 146.95(17) . . . . ?
C00D N009 C00B C00C -0.31(18) . . . . ?
C00D N009 C00B C00K 176.90(15) . . . . ?
C00D N009 C00O C00U -21.4(2) . . . . ?
C00D N00A C00P C00U 46.8(2) . . . . ?
C00D N00A C00S C00T -63.2(2) . . . . ?
C00D C00F C00R C00N -39.0(3) . . . . ?
C00E C00G C00J C00I -0.1(3) . . . . ?
C00F C00C C00L F004 65.9(2) . . . . ?
C00F C00C C00L C00H -114.2(2) . . . . ?
C00G C00E C00M C00K 0.1(2) . . . . ?
C00H C00Q C00V F005 177.49(15) . . . . ?
C00H C00Q C00V F007 56.7(2) . . . . ?
C00H C00Q C00V F008 -62.8(2) . . . . ?
C00I C00K C00M C00E -1.2(2) . . . . ?
C00J C00I C00K C00B -176.04(15) . . . . ?
C00J C00I C00K C00M 1.7(2) . . . . ?
C00K C00B C00C C00F -176.61(16) . . . . ?
C00K C00B C00C C00L 6.9(3) . . . . ?
C00K C00I C00J C00G -1.0(2) . . . . ?
C00L C00C C00F C00D 175.96(16) . . . . ?
C00L C00C C00F C00R -8.8(3) . . . . ?
C00L C00H C00Q F003 -141.39(19) . . . . ?
C00L C00H C00Q F006 -21.1(3) . . . . ?
C00L C00H C00Q C00V 100.4(2) . . . . ?
C00M C00E C00G Br01 179.37(12) . . . . ?
C00M C00E C00G C00J 0.6(3) . . . . ?
C00O N009 C00B C00C -178.94(15) . . . . ?
C00O N009 C00B C00K -1.7(3) . . . . ?
C00O N009 C00D N00A 4.3(2) . . . . ?
C00O N009 C00D C00F 178.64(15) . . . . ?
C00P N00A C00D N009 -16.7(2) . . . . ?
C00P N00A C00D C00F 170.36(17) . . . . ?
C00P N00A C00S C00T 164.32(15) . . . . ?
C00Q C00H C00L F004 5.3(3) . . . . ?
C00Q C00H C00L C00C -174.57(17) . . . . ?
C00R C00N C00T C00S -75.9(2) . . . . ?
C00S N00A C00D N009 -147.09(15) . . . . ?
C00S N00A C00D C00F 40.0(2) . . . . ?
C00S N00A C00P C00U -179.52(14) . . . . ?
C00T C00N C00R C00F 61.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_1096_2
_database_code_depnum_ccdc_archive 'CCDC 2293060'
loop_
_audit_author_name
_audit_author_address
'Xue-Qiang Chu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C25 H15 F7 N2 O)'
_chemical_formula_sum            'C25 H15 F7 N2 O'
_chemical_formula_weight         492.39
_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                   10.8721(3)
_cell_length_b                   42.5797(9)
_cell_length_c                   10.9151(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.699(4)
_cell_angle_gamma                90
_cell_volume                     4432.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7411
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5870
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         4.153
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 111.00   0.75    1.00    --   40.73  38.00  30.00   44
  2  ω     39.00 129.00   0.75    2.50    --  106.95 -61.00 120.00  120
  3  ω     76.00 115.00   0.75    2.50    --  106.95-125.00 -30.00   52
  4  ω     49.00  96.25   0.75    1.00    --   40.73-125.00  60.00   63
  5  ω     34.00 127.00   0.75    2.50    --  106.95 -45.00   0.00  124
  6  ω    142.00 167.50   0.75    2.50    --  106.95  30.00-180.00   34
  7  ω     81.00 106.50   0.75    2.50    --  106.95  30.00-180.00   34
  8  ω   -114.00 -21.75   0.75    1.00    --  -40.73 -38.00 -90.00  123
  9  ω    -52.00  10.25   0.75    1.00    --  -41.23  77.00-180.00   83
 10  ω     34.00  60.25   0.75    1.00    --   41.23-125.00  60.00   35
 11  ω     78.00 107.25   0.75    2.50    --  106.95 -94.00-180.00   39
 12  ω     91.00 118.00   0.75    2.50    --  106.95  45.00  90.00   36
 13  ω    139.00 177.25   0.75    2.50    --  106.95  45.00  90.00   51
 14  ω     37.00  95.50   0.75    2.50    --  106.95 -94.00 -30.00   78
 15  ω     82.00 148.00   0.75    2.50    --  106.95  45.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0618444000
_diffrn_orient_matrix_UB_12      0.0233845000
_diffrn_orient_matrix_UB_13      -0.0635462000
_diffrn_orient_matrix_UB_21      -0.0889560000
_diffrn_orient_matrix_UB_22      0.0265316000
_diffrn_orient_matrix_UB_23      0.0137564000
_diffrn_orient_matrix_UB_31      0.1197918000
_diffrn_orient_matrix_UB_32      0.0076067000
_diffrn_orient_matrix_UB_33      0.1472554000
_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                6511
_reflns_number_total             7804
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.116
_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)+(0.1422P)²+7.7380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C43-C42
 1.54 with sigma of 0.01
 N2-C20 \\sim N2-C01F
 with sigma of 0.02
 C20-C21 \\sim C01F-C01S
 with sigma of 0.02
 C20-C25 \\sim C01F-C01U
 with sigma of 0.02
 C23-C24 \\sim C01P-C51
 with sigma of 0.02
 C23-C21 \\sim C01P-C01S
 with sigma of 0.04
 C23-C22 \\sim C01P-C01Y
 with sigma of 0.02
 C24-C22 \\sim C51-C01Y
 with sigma of 0.04
 C21-C22 \\sim C01S-C01Y
 with sigma of 0.02
 C25-C24 \\sim C01U-C51
 with sigma of 0.02
 C23-C25 \\sim C01P-C01U
 with sigma of 0.04
 C21-C25 \\sim C01S-C01U
 with sigma of 0.04
 N2-C21 \\sim N2-C01S
 with sigma of 0.04
 N2-C25 \\sim N2-C01U
 with sigma of 0.04
 C20-C24 \\sim C01F-C51
 with sigma of 0.04
 C20-C22 \\sim C01F-C01Y
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F6 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.004 within 2A
F7 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.004 within 2A
C18 \\sim F5: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.004 within 2A
4. Rigid body (RIGU) restrains
 F10, F12, F8, F13, F14, F11, F16, F9, F17, O2, N4, N3, C26, C27, C28, C29,
 C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45,
  C46, C47, C48, C49, C50, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 F4, F3, F1, F6, F7, F5, F2, O1, N1, N2, C1, C01F, C01P, C01S, C01U, C01Y, C2,
 C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19,
 C20, C21, C22, C23, C24, C25, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 F10, F12, F8, F13, F14, F11, F16, F9, F15, F17, O2, N4, N3, C26, C27, C28,
 C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44,
  C45, C46, C47, C48, C49, C50, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C01F)=Sof(C01P)=Sof(H01P)=Sof(C01S)=Sof(H01S)=Sof(C01U)=Sof(H01U)=
 Sof(C01Y)=Sof(H01Y)=Sof(C51)=Sof(H51)=Sof(F16)=Sof(F15)=Sof(F17)=Sof(C43)=1-
 FVAR(1)
 Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(C52)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C01P(H01P), C01S(H01S), C01U(H01U), C01Y(H01Y), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C51(H51), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_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
F4 F 0.2780(4) 0.53522(8) 0.7031(5) 0.1038(14) Uani 1 1 d . . . . .
F3 F 0.2890(4) 0.52822(8) 0.5126(5) 0.0991(12) Uani 1 1 d . . . . .
F1 F 0.4749(3) 0.56251(6) 0.4806(3) 0.0529(6) Uani 1 1 d . . . . .
F6 F 0.3874(4) 0.47935(8) 0.6830(7) 0.153(2) Uani 1 1 d . U . . .
F7 F 0.5495(4) 0.50281(9) 0.6628(8) 0.1475(18) Uani 1 1 d . U . . .
F5 F 0.5335(5) 0.50940(10) 0.8458(8) 0.164(2) Uani 1 1 d . U . . .
F2 F 0.4654(4) 0.57835(6) 0.7927(3) 0.0661(8) Uani 1 1 d . . . . .
O1 O 0.8419(2) 0.65559(6) 0.6850(3) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.6207(3) 0.65781(6) 0.6709(3) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.6912(3) 0.61254(7) 0.6307(3) 0.0293(6) Uani 1 1 d D . . . .
C1 C 0.6061(3) 0.69141(8) 0.6627(4) 0.0269(6) Uani 1 1 d . . . . .
C01F C 0.7709(11) 0.59224(19) 0.5867(11) 0.0235(16) Uani 0.463(4) 1 d D . P A 2
C01P C 0.9202(10) 0.5514(2) 0.5147(10) 0.0410(19) Uani 0.463(4) 1 d D . P A 2
H01P H 0.969125 0.537327 0.489161 0.049 Uiso 0.463(4) 1 calc R U P A 2
C01S C 0.8450(14) 0.5685(3) 0.6766(10) 0.055(3) Uani 0.463(4) 1 d D . P A 2
H01S H 0.843199 0.566033 0.760424 0.066 Uiso 0.463(4) 1 calc R U P A 2
C01U C 0.7695(10) 0.59573(19) 0.4611(9) 0.0394(19) Uani 0.463(4) 1 d D . P A 2
H01U H 0.717302 0.611683 0.400056 0.047 Uiso 0.463(4) 1 calc R U P A 2
C01Y C 0.9223(19) 0.5483(4) 0.6415(14) 0.079(6) Uani 0.463(4) 1 d D . P A 2
H01Y H 0.975754 0.532506 0.703237 0.095 Uiso 0.463(4) 1 calc R U P A 2
C2 C 0.6808(4) 0.70938(9) 0.7798(4) 0.0438(9) Uani 1 1 d . . . . .
H2 H 0.740119 0.699975 0.864930 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6666(6) 0.74167(10) 0.7694(5) 0.0600(13) Uani 1 1 d . . . . .
H3 H 0.714359 0.754120 0.848419 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5811(5) 0.75552(10) 0.6409(5) 0.0528(11) Uani 1 1 d . . . . .
H4 H 0.574299 0.777279 0.633471 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5068(4) 0.73729(10) 0.5250(4) 0.0433(9) Uani 1 1 d . . . . .
H5 H 0.448151 0.746651 0.439461 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5192(4) 0.70472(9) 0.5352(4) 0.0328(7) Uani 1 1 d . . . . .
H6 H 0.469282 0.692163 0.456952 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5125(3) 0.63638(8) 0.6396(3) 0.0255(6) Uani 1 1 d . . . . .
C8 C 0.3822(3) 0.64475(8) 0.6404(3) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.2542(3) 0.63197(8) 0.5414(4) 0.0298(7) Uani 1 1 d . . . . .
H9 H 0.250955 0.618945 0.471530 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1326(4) 0.63860(9) 0.5470(4) 0.0343(7) Uani 1 1 d . . . . .
H10 H 0.048018 0.629956 0.480802 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1352(4) 0.65793(10) 0.6500(4) 0.0373(8) Uani 1 1 d . . . . .
H11 H 0.053278 0.661911 0.654313 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2604(4) 0.67130(10) 0.7464(4) 0.0394(8) Uani 1 1 d . . . . .
H12 H 0.262526 0.684762 0.814490 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3828(4) 0.66467(9) 0.7418(4) 0.0321(7) Uani 1 1 d . . . . .
H13 H 0.466690 0.673665 0.807514 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5571(3) 0.60844(8) 0.6170(4) 0.0287(7) Uani 1 1 d . . . . .
C15 C 0.4893(3) 0.57782(8) 0.5939(4) 0.0334(7) Uani 1 1 d . . . . .
C16 C 0.4427(4) 0.56453(9) 0.6724(5) 0.0427(8) Uani 1 1 d . . . . .
C17 C 0.3656(5) 0.53380(11) 0.6482(7) 0.0700(11) Uani 1 1 d . . . . .
C18 C 0.4573(8) 0.50557(15) 0.7089(15) 0.1385(17) Uani 1 1 d . U . . .
C19 C 0.7317(3) 0.64334(8) 0.6651(3) 0.0275(6) Uani 1 1 d . . . . .
C20 C 0.7790(9) 0.5868(2) 0.6306(9) 0.0267(16) Uani 0.537(4) 1 d D . P A 1
C21 C 0.7907(7) 0.55875(16) 0.6965(7) 0.0290(13) Uani 0.537(4) 1 d D . P A 1
H21 H 0.743008 0.555507 0.746926 0.035 Uiso 0.537(4) 1 calc R U P A 1
C22 C 0.8743(7) 0.53515(18) 0.6876(9) 0.0412(16) Uani 0.537(4) 1 d D . P A 1
H22 H 0.881605 0.515821 0.730253 0.049 Uiso 0.537(4) 1 calc R U P A 1
C23 C 0.9467(9) 0.5408(2) 0.6143(10) 0.0436(17) Uani 0.537(4) 1 d D . P A 1
H23 H 1.002594 0.525110 0.607683 0.052 Uiso 0.537(4) 1 calc R U P A 1
C24 C 0.9368(8) 0.5692(2) 0.5517(10) 0.0450(18) Uani 0.537(4) 1 d D . P A 1
H24 H 0.988005 0.572850 0.505091 0.054 Uiso 0.537(4) 1 calc R U P A 1
C25 C 0.8510(7) 0.59261(17) 0.5573(8) 0.0347(15) Uani 0.537(4) 1 d D . P A 1
H25 H 0.841939 0.611766 0.512857 0.042 Uiso 0.537(4) 1 calc R U P A 1
C51 C 0.8459(11) 0.5754(2) 0.4267(10) 0.047(2) Uani 0.463(4) 1 d D . P A 2
H51 H 0.847368 0.577984 0.342726 0.056 Uiso 0.463(4) 1 calc R U P A 2
F10 F 0.8113(4) 0.54536(9) -0.0140(4) 0.0931(11) Uani 1 1 d . . . . .
F12 F 1.0619(8) 0.53888(16) 0.0103(7) 0.0823(19) Uani 0.537(4) 1 d . . P A 1
F8 F 0.8103(3) 0.60581(7) -0.0564(3) 0.0579(7) Uani 1 1 d . . . . .
F13 F 1.1570(8) 0.52468(19) 0.2242(7) 0.096(2) Uani 0.537(4) 1 d . . P A 1
F14 F 0.9908(9) 0.49728(15) 0.0668(8) 0.096(2) Uani 0.537(4) 1 d . . P A 1
F11 F 0.9218(7) 0.53178(10) 0.2277(5) 0.1257(16) Uani 1 1 d . . . . .
F16 F 0.7158(15) 0.5155(3) 0.1021(8) 0.156(5) Uani 0.463(4) 1 d . . P A 2
F9 F 1.0548(4) 0.58369(7) 0.2859(3) 0.0743(10) Uani 1 1 d . . . . .
F15 F 0.6677(15) 0.5613(4) 0.0866(19) 0.174(5) Uani 0.463(4) 1 d . . P A 2
F17 F 0.799(2) 0.5492(5) 0.2670(14) 0.254(9) Uani 0.463(4) 1 d . . P A 2
O2 O 1.2669(2) 0.68660(6) 0.2272(3) 0.0355(6) Uani 1 1 d . . . . .
N4 N 1.1110(3) 0.64450(7) 0.1386(3) 0.0310(6) Uani 1 1 d . . . . .
N3 N 1.0504(3) 0.68435(7) 0.2252(3) 0.0275(6) Uani 1 1 d . . . . .
C26 C 1.0525(3) 0.71593(8) 0.2753(4) 0.0278(6) Uani 1 1 d . . . . .
C27 C 0.9625(4) 0.73798(10) 0.1841(4) 0.0424(9) Uani 1 1 d . . . . .
H27 H 0.900941 0.732666 0.091858 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9653(5) 0.76825(10) 0.2321(5) 0.0529(10) Uani 1 1 d . . . . .
H28 H 0.904621 0.783366 0.171964 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0571(5) 0.77602(10) 0.3679(5) 0.0484(9) Uani 1 1 d . . . . .
H29 H 1.058570 0.796419 0.399045 0.058 Uiso 1 1 calc R U . . .
C30 C 1.1471(5) 0.75383(10) 0.4586(5) 0.0457(9) Uani 1 1 d . . . . .
H30 H 1.208691 0.759158 0.550774 0.055 Uiso 1 1 calc R U . . .
C31 C 1.1452(4) 0.72335(9) 0.4112(4) 0.0365(8) Uani 1 1 d . . . . .
H31 H 1.206023 0.708210 0.471070 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8167(3) 0.66525(8) 0.1988(3) 0.0275(6) Uani 1 1 d . . . . .
C33 C 0.6877(4) 0.65319(9) 0.0983(4) 0.0334(7) Uani 1 1 d . . . . .
H33 H 0.678690 0.645366 0.014800 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5738(4) 0.65278(9) 0.1215(4) 0.0365(8) Uani 1 1 d . . . . .
H34 H 0.489051 0.644401 0.054470 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5853(4) 0.66476(9) 0.2440(4) 0.0370(7) Uani 1 1 d . . . . .
H35 H 0.508180 0.664556 0.259307 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7118(4) 0.67710(8) 0.3442(4) 0.0335(7) Uani 1 1 d . . . . .
H36 H 0.719581 0.685106 0.426945 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8264(3) 0.67756(8) 0.3217(3) 0.0278(7) Uani 1 1 d . . . . .
H37 H 0.910676 0.686134 0.388843 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9401(3) 0.66284(8) 0.1777(3) 0.0276(6) Uani 1 1 d . . . . .
C39 C 0.9780(3) 0.63819(9) 0.1240(4) 0.0310(7) Uani 1 1 d . . . . .
C40 C 0.9122(4) 0.60780(10) 0.0755(4) 0.0370(7) Uani 1 1 d . . . . .
C41 C 0.9521(5) 0.58186(11) 0.1537(4) 0.0507(10) Uani 1 1 d . . . . .
C42 C 0.9038(8) 0.54795(15) 0.1132(7) 0.0835(13) Uani 1 1 d D . . . .
C43 C 0.7742(17) 0.5428(5) 0.1406(18) 0.117(3) Uani 0.463(4) 1 d D . P A 2
C44 C 1.1573(3) 0.67333(8) 0.2024(3) 0.0276(6) Uani 1 1 d . . . . .
C45 C 1.1878(4) 0.62394(8) 0.0960(4) 0.0296(7) Uani 1 1 d . . . . .
C46 C 1.3081(4) 0.60945(9) 0.1963(4) 0.0362(8) Uani 1 1 d . . . . .
H46 H 1.341710 0.613784 0.290517 0.043 Uiso 1 1 calc R U . . .
C47 C 1.3779(5) 0.58833(10) 0.1543(5) 0.0444(9) Uani 1 1 d . . . . .
H47 H 1.459081 0.578476 0.220528 0.053 Uiso 1 1 calc R U . . .
C48 C 1.3269(5) 0.58198(10) 0.0143(5) 0.0459(9) Uani 1 1 d . . . . .
H48 H 1.372580 0.567441 -0.013301 0.055 Uiso 1 1 calc R U . . .
C49 C 1.2098(5) 0.59689(11) -0.0840(4) 0.0472(9) Uani 1 1 d . . . . .
H49 H 1.177837 0.592869 -0.178260 0.057 Uiso 1 1 calc R U . . .
C50 C 1.1378(4) 0.61809(10) -0.0443(4) 0.0401(8) Uani 1 1 d . . . . .
H50 H 1.057428 0.628101 -0.111180 0.048 Uiso 1 1 calc R U . . .
C52 C 1.0160(13) 0.5288(2) 0.1205(10) 0.0722(17) Uani 0.537(4) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4 C17 1.347(7) . ?
F3 C17 1.326(8) . ?
F1 C15 1.339(4) . ?
F6 C18 1.303(7) . ?
F7 C18 1.325(13) . ?
F5 C18 1.325(14) . ?
F2 C16 1.349(5) . ?
O1 C19 1.226(4) . ?
N1 C1 1.437(4) . ?
N1 C7 1.395(4) . ?
N1 C19 1.383(4) . ?
N2 C01F 1.458(8) . ?
N2 C14 1.404(4) . ?
N2 C19 1.377(5) . ?
N2 C20 1.454(7) . ?
C1 C2 1.372(5) . ?
C1 C6 1.374(5) . ?
C01F C01S 1.369(12) . ?
C01F C01U 1.371(12) . ?
C01P H01P 0.9300 . ?
C01P C01Y 1.380(14) . ?
C01P C51 1.369(12) . ?
C01S H01S 0.9300 . ?
C01S C01Y 1.381(13) . ?
C01U H01U 0.9300 . ?
C01U C51 1.371(11) . ?
C01Y H01Y 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(4) . ?
C7 C14 1.351(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.392(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.459(5) . ?
C15 C16 1.315(6) . ?
C16 C17 1.507(6) . ?
C17 C18 1.498(9) . ?
C20 C21 1.368(11) . ?
C20 C25 1.383(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(10) . ?
C25 H25 0.9300 . ?
C51 H51 0.9300 . ?
F10 C42 1.269(8) . ?
F12 F14 1.716(9) 3_765 ?
F12 C52 1.566(13) . ?
F8 C40 1.332(5) . ?
F13 C52 1.412(13) . ?
F14 F14 1.582(15) 3_765 ?
F14 C52 1.439(11) . ?
F11 C42 1.356(8) . ?
F16 C43 1.296(19) . ?
F9 C41 1.337(5) . ?
F15 C43 1.29(3) . ?
F17 C43 1.300(16) . ?
O2 C44 1.225(4) . ?
N4 C39 1.402(4) . ?
N4 C44 1.381(5) . ?
N4 C45 1.433(5) . ?
N3 C26 1.448(4) . ?
N3 C38 1.396(4) . ?
N3 C44 1.382(4) . ?
C26 C27 1.376(5) . ?
C26 C31 1.371(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(5) . ?
C32 C37 1.396(5) . ?
C32 C38 1.471(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(5) . ?
C39 C40 1.450(5) . ?
C40 C41 1.334(7) . ?
C41 C42 1.527(7) . ?
C42 C43 1.589(9) . ?
C42 C52 1.437(15) . ?
C45 C46 1.383(5) . ?
C45 C50 1.380(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(6) . ?
C50 H50 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
C7 N1 C1 125.5(3) . . ?
C19 N1 C1 120.9(3) . . ?
C19 N1 C7 110.4(3) . . ?
C14 N2 C01F 130.0(5) . . ?
C14 N2 C20 123.7(5) . . ?
C19 N2 C01F 119.5(5) . . ?
C19 N2 C14 109.1(3) . . ?
C19 N2 C20 126.5(5) . . ?
C2 C1 N1 119.9(3) . . ?
C2 C1 C6 121.7(3) . . ?
C6 C1 N1 118.4(3) . . ?
C01S C01F N2 116.1(8) . . ?
C01S C01F C01U 121.1(7) . . ?
C01U C01F N2 122.8(7) . . ?
C01Y C01P H01P 120.1 . . ?
C51 C01P H01P 120.1 . . ?
C51 C01P C01Y 119.9(9) . . ?
C01F C01S H01S 120.4 . . ?
C01F C01S C01Y 119.3(9) . . ?
C01Y C01S H01S 120.4 . . ?
C01F C01U H01U 120.4 . . ?
C51 C01U C01F 119.3(8) . . ?
C51 C01U H01U 120.4 . . ?
C01P C01Y C01S 119.9(10) . . ?
C01P C01Y H01Y 120.1 . . ?
C01S C01Y H01Y 120.1 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 C8 122.9(3) . . ?
C14 C7 N1 106.7(3) . . ?
C14 C7 C8 130.4(3) . . ?
C9 C8 C7 120.5(3) . . ?
C13 C8 C7 121.2(3) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
N2 C14 C15 122.8(3) . . ?
C7 C14 N2 108.4(3) . . ?
C7 C14 C15 128.6(3) . . ?
F1 C15 C14 114.9(3) . . ?
C16 C15 F1 118.8(3) . . ?
C16 C15 C14 126.3(4) . . ?
F2 C16 C17 112.1(4) . . ?
C15 C16 F2 119.9(3) . . ?
C15 C16 C17 128.0(5) . . ?
F4 C17 C16 109.6(5) . . ?
F4 C17 C18 107.6(7) . . ?
F3 C17 F4 107.8(4) . . ?
F3 C17 C16 110.5(5) . . ?
F3 C17 C18 106.1(7) . . ?
C18 C17 C16 115.0(4) . . ?
F6 C18 C17 113.4(6) . . ?
F7 C18 F6 108.1(9) . . ?
F7 C18 C17 111.6(8) . . ?
F5 C18 F6 109.5(9) . . ?
F5 C18 F7 105.2(6) . . ?
F5 C18 C17 108.8(8) . . ?
O1 C19 N1 127.0(3) . . ?
O1 C19 N2 127.6(3) . . ?
N2 C19 N1 105.4(3) . . ?
C21 C20 N2 123.6(7) . . ?
C21 C20 C25 121.7(7) . . ?
C25 C20 N2 114.8(7) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.4(7) . . ?
C20 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C01P C51 C01U 120.6(8) . . ?
C01P C51 H51 119.7 . . ?
C01U C51 H51 119.7 . . ?
C52 F12 F14 88.7(6) . 3_765 ?
F14 F14 F12 80.7(5) 3_765 3_765 ?
C52 F14 F12 172.5(9) . 3_765 ?
C52 F14 F14 98.9(7) . 3_765 ?
C39 N4 C45 125.2(3) . . ?
C44 N4 C39 109.5(3) . . ?
C44 N4 C45 125.4(3) . . ?
C38 N3 C26 127.2(3) . . ?
C44 N3 C26 121.4(3) . . ?
C44 N3 C38 110.9(3) . . ?
C27 C26 N3 118.9(3) . . ?
C31 C26 N3 119.5(3) . . ?
C31 C26 C27 121.6(4) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 119.2(4) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C38 119.9(3) . . ?
C37 C32 C33 118.5(3) . . ?
C37 C32 C38 121.5(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
N3 C38 C32 125.6(3) . . ?
C39 C38 N3 106.4(3) . . ?
C39 C38 C32 127.6(3) . . ?
N4 C39 C40 120.9(3) . . ?
C38 C39 N4 108.2(3) . . ?
C38 C39 C40 130.4(3) . . ?
F8 C40 C39 117.3(4) . . ?
F8 C40 C41 119.0(4) . . ?
C41 C40 C39 123.6(4) . . ?
F9 C41 C42 111.1(4) . . ?
C40 C41 F9 119.2(4) . . ?
C40 C41 C42 129.5(4) . . ?
F10 C42 F11 130.7(5) . . ?
F10 C42 C41 112.4(6) . . ?
F10 C42 C43 83.5(7) . . ?
F10 C42 C52 102.5(6) . . ?
F11 C42 C41 109.6(5) . . ?
F11 C42 C43 60.4(10) . . ?
F11 C42 C52 85.3(7) . . ?
C41 C42 C43 106.7(8) . . ?
C52 C42 C41 110.8(6) . . ?
F16 C43 F17 110.7(15) . . ?
F16 C43 C42 113.8(14) . . ?
F15 C43 F16 102.0(13) . . ?
F15 C43 F17 92.5(18) . . ?
F15 C43 C42 120.9(18) . . ?
F17 C43 C42 114.6(11) . . ?
O2 C44 N4 127.0(3) . . ?
O2 C44 N3 128.0(3) . . ?
N4 C44 N3 105.0(3) . . ?
C46 C45 N4 119.5(3) . . ?
C50 C45 N4 119.3(3) . . ?
C50 C45 C46 121.1(3) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.1(4) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(4) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 118.8(4) . . ?
C45 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
F13 C52 F12 91.5(9) . . ?
F13 C52 F14 97.5(9) . . ?
F13 C52 C42 133.0(9) . . ?
F14 C52 F12 90.6(8) . . ?
F14 C52 C42 121.0(9) . . ?
C42 C52 F12 112.2(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
F4 C17 C18 F6 59.2(12) . . . . ?
F4 C17 C18 F7 -178.5(7) . . . . ?
F4 C17 C18 F5 -62.9(7) . . . . ?
F3 C17 C18 F6 -56.0(12) . . . . ?
F3 C17 C18 F7 66.3(8) . . . . ?
F3 C17 C18 F5 -178.1(6) . . . . ?
F1 C15 C16 F2 175.0(3) . . . . ?
F1 C15 C16 C17 -3.4(6) . . . . ?
F2 C16 C17 F4 32.0(6) . . . . ?
F2 C16 C17 F3 150.7(4) . . . . ?
F2 C16 C17 C18 -89.3(8) . . . . ?
N1 C1 C2 C3 179.2(4) . . . . ?
N1 C1 C6 C5 -178.3(3) . . . . ?
N1 C7 C8 C9 142.9(3) . . . . ?
N1 C7 C8 C13 -39.3(5) . . . . ?
N1 C7 C14 N2 -1.5(4) . . . . ?
N1 C7 C14 C15 173.6(3) . . . . ?
N2 C01F C01S C01Y 179.7(13) . . . . ?
N2 C01F C01U C51 -179.2(9) . . . . ?
N2 C14 C15 F1 -57.1(5) . . . . ?
N2 C14 C15 C16 123.0(4) . . . . ?
N2 C20 C21 C22 178.3(7) . . . . ?
N2 C20 C25 C24 -179.8(7) . . . . ?
C1 N1 C7 C8 -21.6(5) . . . . ?
C1 N1 C7 C14 160.9(3) . . . . ?
C1 N1 C19 O1 18.0(5) . . . . ?
C1 N1 C19 N2 -161.2(3) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C01F N2 C14 C7 -164.4(6) . . . . ?
C01F N2 C14 C15 20.2(7) . . . . ?
C01F N2 C19 O1 -12.3(7) . . . . ?
C01F N2 C19 N1 166.9(5) . . . . ?
C01F C01S C01Y C01P -2(3) . . . . ?
C01F C01U C51 C01P 1.6(16) . . . . ?
C01S C01F C01U C51 -1.3(17) . . . . ?
C01U C01F C01S C01Y 2(2) . . . . ?
C01Y C01P C51 C01U -2.3(19) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C7 N1 C1 C2 120.3(4) . . . . ?
C7 N1 C1 C6 -61.4(5) . . . . ?
C7 N1 C19 O1 178.8(3) . . . . ?
C7 N1 C19 N2 -0.4(4) . . . . ?
C7 C8 C9 C10 176.5(3) . . . . ?
C7 C8 C13 C12 -176.8(3) . . . . ?
C7 C14 C15 F1 128.5(4) . . . . ?
C7 C14 C15 C16 -51.4(6) . . . . ?
C8 C7 C14 N2 -178.7(3) . . . . ?
C8 C7 C14 C15 -3.6(6) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C14 N2 C01F C01S -83.8(12) . . . . ?
C14 N2 C01F C01U 94.2(10) . . . . ?
C14 N2 C19 O1 -179.7(3) . . . . ?
C14 N2 C19 N1 -0.5(4) . . . . ?
C14 N2 C20 C21 -40.1(10) . . . . ?
C14 N2 C20 C25 139.6(6) . . . . ?
C14 C7 C8 C9 -40.2(5) . . . . ?
C14 C7 C8 C13 137.5(4) . . . . ?
C14 C15 C16 F2 -5.1(6) . . . . ?
C14 C15 C16 C17 176.5(4) . . . . ?
C15 C16 C17 F4 -149.5(5) . . . . ?
C15 C16 C17 F3 -30.8(6) . . . . ?
C15 C16 C17 C18 89.2(9) . . . . ?
C16 C17 C18 F6 -178.4(9) . . . . ?
C16 C17 C18 F7 -56.1(11) . . . . ?
C16 C17 C18 F5 59.5(10) . . . . ?
C19 N1 C1 C2 -81.9(4) . . . . ?
C19 N1 C1 C6 96.4(4) . . . . ?
C19 N1 C7 C8 178.7(3) . . . . ?
C19 N1 C7 C14 1.2(4) . . . . ?
C19 N2 C01F C01S 111.8(10) . . . . ?
C19 N2 C01F C01U -70.2(11) . . . . ?
C19 N2 C14 C7 1.3(4) . . . . ?
C19 N2 C14 C15 -174.1(3) . . . . ?
C19 N2 C20 C21 129.0(8) . . . . ?
C19 N2 C20 C25 -51.3(9) . . . . ?
C20 N2 C14 C7 172.1(5) . . . . ?
C20 N2 C14 C15 -3.4(6) . . . . ?
C20 N2 C19 O1 9.8(7) . . . . ?
C20 N2 C19 N1 -171.0(5) . . . . ?
C20 C21 C22 C23 1.4(11) . . . . ?
C21 C20 C25 C24 -0.1(13) . . . . ?
C21 C22 C23 C24 0.2(12) . . . . ?
C22 C23 C24 C25 -1.8(14) . . . . ?
C23 C24 C25 C20 1.7(13) . . . . ?
C25 C20 C21 C22 -1.4(12) . . . . ?
C51 C01P C01Y C01S 3(2) . . . . ?
F10 C42 C43 F16 64.3(16) . . . . ?
F10 C42 C43 F15 -57.7(13) . . . . ?
F10 C42 C43 F17 -167(2) . . . . ?
F10 C42 C52 F12 54.8(8) . . . . ?
F10 C42 C52 F13 169.6(10) . . . . ?
F10 C42 C52 F14 -50.3(10) . . . . ?
F8 C40 C41 F9 179.6(4) . . . . ?
F8 C40 C41 C42 4.0(8) . . . . ?
F14 F12 C52 F13 105.0(6) 3_765 . . . ?
F14 F12 C52 F14 7.5(8) 3_765 . . . ?
F14 F12 C52 C42 -116.6(7) 3_765 . . . ?
F14 F14 C52 F12 -8.2(9) 3_765 . . . ?
F14 F14 C52 F13 -99.9(9) 3_765 . . . ?
F14 F14 C52 C42 108.4(10) 3_765 . . . ?
F11 C42 C43 F16 -80.8(18) . . . . ?
F11 C42 C43 F15 157.2(15) . . . . ?
F11 C42 C43 F17 48.0(19) . . . . ?
F11 C42 C52 F12 -174.5(7) . . . . ?
F11 C42 C52 F13 -59.7(11) . . . . ?
F11 C42 C52 F14 80.4(9) . . . . ?
F9 C41 C42 F10 -176.6(5) . . . . ?
F9 C41 C42 F11 29.8(7) . . . . ?
F9 C41 C42 C43 93.7(10) . . . . ?
F9 C41 C42 C52 -62.6(7) . . . . ?
N4 C39 C40 F8 -103.3(4) . . . . ?
N4 C39 C40 C41 73.8(5) . . . . ?
N4 C45 C46 C47 176.8(4) . . . . ?
N4 C45 C50 C49 -177.0(4) . . . . ?
N3 C26 C27 C28 -179.6(4) . . . . ?
N3 C26 C31 C30 179.7(3) . . . . ?
N3 C38 C39 N4 0.1(4) . . . . ?
N3 C38 C39 C40 171.8(4) . . . . ?
C26 N3 C38 C32 -14.9(5) . . . . ?
C26 N3 C38 C39 171.9(3) . . . . ?
C26 N3 C44 O2 4.7(5) . . . . ?
C26 N3 C44 N4 -172.3(3) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C26 C31 C30 0.8(6) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C32 C38 C39 N4 -173.0(3) . . . . ?
C32 C38 C39 C40 -1.2(6) . . . . ?
C33 C32 C37 C36 1.5(5) . . . . ?
C33 C32 C38 N3 148.5(3) . . . . ?
C33 C32 C38 C39 -39.7(5) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C32 -0.9(5) . . . . ?
C37 C32 C33 C34 -1.6(5) . . . . ?
C37 C32 C38 N3 -35.7(5) . . . . ?
C37 C32 C38 C39 136.1(4) . . . . ?
C38 N3 C26 C27 -64.6(5) . . . . ?
C38 N3 C26 C31 116.4(4) . . . . ?
C38 N3 C44 O2 177.5(3) . . . . ?
C38 N3 C44 N4 0.5(4) . . . . ?
C38 C32 C33 C34 174.4(3) . . . . ?
C38 C32 C37 C36 -174.4(3) . . . . ?
C38 C39 C40 F8 85.9(5) . . . . ?
C38 C39 C40 C41 -97.0(5) . . . . ?
C39 N4 C44 O2 -177.5(3) . . . . ?
C39 N4 C44 N3 -0.4(4) . . . . ?
C39 N4 C45 C46 -110.7(4) . . . . ?
C39 N4 C45 C50 67.0(5) . . . . ?
C39 C40 C41 F9 2.5(7) . . . . ?
C39 C40 C41 C42 -173.0(5) . . . . ?
C40 C41 C42 F10 -0.7(9) . . . . ?
C40 C41 C42 F11 -154.3(6) . . . . ?
C40 C41 C42 C43 -90.4(11) . . . . ?
C40 C41 C42 C52 113.3(8) . . . . ?
C41 C42 C43 F16 175.7(14) . . . . ?
C41 C42 C43 F15 53.8(14) . . . . ?
C41 C42 C43 F17 -55(2) . . . . ?
C41 C42 C52 F12 -65.3(8) . . . . ?
C41 C42 C52 F13 49.5(13) . . . . ?
C41 C42 C52 F14 -170.4(7) . . . . ?
C44 N4 C39 C38 0.2(4) . . . . ?
C44 N4 C39 C40 -172.5(3) . . . . ?
C44 N4 C45 C46 68.1(5) . . . . ?
C44 N4 C45 C50 -114.2(4) . . . . ?
C44 N3 C26 C27 106.9(4) . . . . ?
C44 N3 C26 C31 -72.1(4) . . . . ?
C44 N3 C38 C32 172.9(3) . . . . ?
C44 N3 C38 C39 -0.3(4) . . . . ?
C45 N4 C39 C38 179.2(3) . . . . ?
C45 N4 C39 C40 6.5(5) . . . . ?
C45 N4 C44 O2 3.6(6) . . . . ?
C45 N4 C44 N3 -179.4(3) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C45 C50 C49 0.7(6) . . . . ?
C46 C47 C48 C49 1.6(7) . . . . ?
C47 C48 C49 C50 -1.8(7) . . . . ?
C48 C49 C50 C45 0.6(7) . . . . ?
C50 C45 C46 C47 -0.9(6) . . . . ?

_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 2.073
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_3022-5
_database_code_depnum_ccdc_archive 'CCDC 2330186'
loop_
_audit_author_name
_audit_author_address
cxq
;Nanjing Tech University 
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 F7 N2 O4 S2'
_chemical_formula_sum            'C29 H25 F7 N2 O4 S2'
_chemical_formula_weight         662.63
_chemical_absolute_configuration unk
_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'
S S 0.3331 0.5567 '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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   18.8892(5)
_cell_length_b                   5.71600(10)
_cell_length_c                   27.6517(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.953(3)
_cell_angle_gamma                90
_cell_volume                     2840.20(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.2950
_cell_measurement_theta_min      2.4820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10438
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.653
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.534
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -44.00   1.00    1.50    --  -41.11 125.00  90.00   51
  2  ω   -108.00 -32.00   1.00    1.50    --  -41.11 -38.00  90.00   76
  3  ω   -113.00 -13.00   1.00    1.50    --  -41.11 -57.00   0.00  100
  4  ω     80.00 105.00   1.00    2.00    --  106.95  30.00 -60.00   25
  5  ω    132.00 169.00   1.00    2.00    --  106.95  30.00 -60.00   37
  6  ω    125.00 171.00   1.00    2.00    --  106.95 125.00   0.00   46
  7  ω     57.00 178.00   1.00    2.00    --  106.95  15.00-120.00  121
  8  ω     38.00 105.00   1.00    2.00    --  106.95 -94.00   0.00   67
  9  ω     34.00 103.00   1.00    2.00    --  106.95 -45.00  60.00   69
 10  ω     30.00  88.00   1.00    2.00    --  106.95 -94.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038061000
_diffrn_orient_matrix_UB_12      0.0170033000
_diffrn_orient_matrix_UB_13      0.0547569000
_diffrn_orient_matrix_UB_21      -0.0831387000
_diffrn_orient_matrix_UB_22      0.0641448000
_diffrn_orient_matrix_UB_23      -0.0207803000
_diffrn_orient_matrix_UB_31      -0.0206171000
_diffrn_orient_matrix_UB_32      -0.2611022000
_diffrn_orient_matrix_UB_33      -0.0014301000
_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         0.349
_reflns_Friedel_fraction_full    0.368
_reflns_Friedel_fraction_max     0.339
_reflns_number_gt                5937
_reflns_number_total             7478
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     740
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S2, C16
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
 S3, C30
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
3. Uiso/Uaniso restraints and constraints
S1 \\sim N1: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
N2 \\sim S2: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
N4 \\sim S4: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
S3 \\sim N3: within 2A with sigma of 0.0006 and sigma for terminal atoms of
0.0012 within 2A
S2 \\sim C16: within 2A with sigma of 0.000008 and sigma for terminal atoms of
0.000016 within 2A
C30 \\sim S3: within 2A with sigma of 0.0008 and sigma for terminal atoms of
0.0016 within 2A
Uanis(C13) \\sim Ueq: with sigma of 0.0007 and sigma for terminal atoms of
0.0014
Uanis(C51) \\sim Ueq: with sigma of 0.0009 and sigma for terminal atoms of
0.0018
Uanis(S2) = Uanis(C16)
4. Rigid body (RIGU) restrains
 C49, S3, O6, O5, N3, C30, C40, C37, C35, C31, C41, C45, H37A, H37B, C38, H35,
 C34, H31, C32, F8, C42, C46, N4, H38A, H38B, C39, H34, C33, H32, F9, C43, C47,
 C51, S4, H39A, H39B, C36, F10, F11, C44, C48, H47, H51, C50, O7, O8, C52, H36A,
  H36B, H36C, F13, F12, F14, H48, H50, C53, C56, H49, H53, C54, C57, H56, H54,
 C55, H57, C58, H58A, H58B, H58C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C9, S1, O2, O1, N1, C23, C1, C8, C24, C27, C2, C11, H8A, H8B, H24, C25, C28,
 H27, C3, C7, N2, C12, C10, H9A, H9B, H25, C26, H28, H3, C4, H7, C19, S2, F2,
 C13, H10A, H10B, C29, C22, H4, H19, O3, O4, C16, C14, F1, H29A, H29B, H29C,
 H22, C20, C17, F4, C15, F3, H20, C21, C18, H17, F7, F6, F5, H21, C6, H18, C5,
 H5A, H5B, H5C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C8(H8A,H8B), C10(H10A,H10B),
 C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C50(H50), C35(H35), C53(H53), C3(H3), C7(H7), C34(H34), C54(H54),
 C20(H20), C22(H22), C48(H48), C31(H31), C25(H25), C47(H47), C51(H51), C21(H21),
  C32(H32), C4(H4), C57(H57), C28(H28), C49(H49), C27(H27), C18(H18), C19(H19),
 C17(H17), C56(H56)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C58(H58A,H58B,H58C), C5(H5A,H5B,H5C), C29(H29A,H29B,H29C)
;
_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
S3 S 0.91453(4) 1.01680(13) 0.59568(3) 0.02011(14) Uani 1 1 d . U . . .
S4 S 0.74758(4) 0.71462(13) 0.39983(3) 0.02046(16) Uani 1 1 d . U . . .
S1 S 0.24449(4) 0.21434(14) 0.59810(3) 0.02152(16) Uani 1 1 d . U . . .
S2 S 0.07713(4) 0.51725(14) 0.40194(3) 0.02169(5) Uani 1 1 d . U . . .
F9 F 0.68038(12) 1.1636(3) 0.56663(8) 0.0359(6) Uani 1 1 d . . . . .
F2 F 0.21773(12) 0.1314(4) 0.39112(8) 0.0364(6) Uani 1 1 d . . . . .
F11 F 0.59770(12) 1.0132(5) 0.61820(9) 0.0509(7) Uani 1 1 d . . . . .
F3 F 0.33560(13) 0.1876(4) 0.35894(10) 0.0477(7) Uani 1 1 d . . . . .
O7 O 0.74052(14) 0.4874(4) 0.41870(10) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.04339(13) 0.6892(4) 0.42650(9) 0.0265(7) Uani 1 1 d . . . . .
F8 F 0.77271(12) 0.6294(4) 0.60741(8) 0.0319(6) Uani 1 1 d . . . . .
F6 F 0.21738(15) 0.4071(6) 0.29589(10) 0.0630(9) Uani 1 1 d . . . . .
O2 O 0.19164(13) 0.2481(4) 0.62568(9) 0.0309(7) Uani 1 1 d . . . . .
O6 O 0.86829(13) 1.0995(4) 0.62585(10) 0.0313(7) Uani 1 1 d . . . . .
O4 O 0.12091(13) 0.6001(4) 0.37281(9) 0.0271(6) Uani 1 1 d . . . . .
F1 F 0.30950(13) 0.6612(4) 0.43144(8) 0.0367(6) Uani 1 1 d . . . . .
O5 O 0.94695(13) 1.1839(4) 0.57094(10) 0.0288(7) Uani 1 1 d . . . . .
O1 O 0.25146(14) -0.0127(4) 0.57778(10) 0.0278(7) Uani 1 1 d . . . . .
F14 F 0.67205(16) 0.9836(6) 0.71673(9) 0.0625(8) Uani 1 1 d . . . . .
F10 F 0.65539(13) 0.6868(4) 0.63718(9) 0.0472(7) Uani 1 1 d . . . . .
N2 N 0.12940(15) 0.3262(5) 0.44354(10) 0.0211(3) Uani 1 1 d . U . . .
O8 O 0.79902(13) 0.7550(5) 0.37249(9) 0.0340(7) Uani 1 1 d . . . . .
N4 N 0.77106(15) 0.9075(4) 0.44812(10) 0.0196(3) Uani 1 1 d . U . . .
F7 F 0.32069(16) 0.4869(6) 0.28110(10) 0.0623(8) Uani 1 1 d . . . . .
N1 N 0.21964(14) 0.4015(5) 0.55029(10) 0.0207(3) Uani 1 1 d . U . . .
C13 C 0.28921(18) 0.4599(6) 0.40803(13) 0.0233(4) Uani 1 1 d . U . . .
C24 C 0.38999(18) 0.1498(5) 0.64321(12) 0.0201(7) Uani 1 1 d . . . . .
H24 H 0.382400 0.009855 0.625178 0.024 Uiso 1 1 calc R U . . .
N3 N 0.86304(14) 0.8301(4) 0.55391(10) 0.0194(3) Uani 1 1 d . U . . .
C30 C 0.98638(17) 0.8351(5) 0.63331(12) 0.0196(3) Uani 1 1 d . U . . .
C40 C 0.78277(18) 0.8550(5) 0.53783(13) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.25033(17) 0.3719(5) 0.51030(12) 0.0194(6) Uani 1 1 d . . . . .
C37 C 0.89969(17) 0.7114(6) 0.52072(12) 0.0216(6) Uani 1 1 d . . . . .
H37A H 0.870358 0.576045 0.505387 0.026 Uiso 1 1 calc R U . . .
H37B H 0.948167 0.656101 0.541288 0.026 Uiso 1 1 calc R U . . .
F12 F 0.7207(2) 1.2350(5) 0.68086(12) 0.0834(12) Uani 1 1 d . . . . .
F5 F 0.2659(2) 0.7363(5) 0.31754(11) 0.0823(11) Uani 1 1 d . . . . .
C50 C 0.54516(18) 1.0736(6) 0.42953(13) 0.0250(7) Uani 1 1 d . . . . .
H50 H 0.520564 1.202798 0.411623 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9681(2) 0.6343(6) 0.65456(14) 0.0281(7) Uani 1 1 d . . . . .
H35 H 0.918948 0.586684 0.648038 0.034 Uiso 1 1 calc R U . . .
C38 C 0.90958(18) 0.8701(6) 0.47834(13) 0.0252(7) Uani 1 1 d . . . . .
H38A H 0.954524 0.962219 0.491684 0.030 Uiso 1 1 calc R U . . .
H38B H 0.915582 0.773432 0.451038 0.030 Uiso 1 1 calc R U . . .
C46 C 0.65864(17) 0.8731(5) 0.47319(12) 0.0179(6) Uani 1 1 d . . . . .
C14 C 0.32469(18) 0.4144(6) 0.36543(13) 0.0265(5) Uani 1 1 d . . . . .
C53 C 0.6512(2) 1.0072(6) 0.33420(13) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.692028 1.104583 0.337961 0.032 Uiso 1 1 calc R U . . .
C39 C 0.84500(18) 1.0308(6) 0.45752(14) 0.0252(8) Uani 1 1 d . . . . .
H39A H 0.847547 1.097420 0.425838 0.030 Uiso 1 1 calc R U . . .
H39B H 0.848212 1.158208 0.481275 0.030 Uiso 1 1 calc R U . . .
C3 C 0.37291(17) 0.1864(6) 0.51548(12) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.347941 0.057408 0.497700 0.027 Uiso 1 1 calc R U . . .
F4 F 0.39171(13) 0.5210(6) 0.37849(10) 0.0632(8) Uani 1 1 d . . . . .
C7 C 0.36881(18) 0.5647(6) 0.55083(12) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.341210 0.690443 0.556591 0.026 Uiso 1 1 calc R U . . .
C34 C 1.0289(2) 0.5030(6) 0.68724(13) 0.0294(8) Uani 1 1 d . . . . .
H34 H 1.019161 0.367954 0.702828 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5808(2) 1.0682(6) 0.30247(14) 0.0295(8) Uani 1 1 d . . . . .
H54 H 0.574754 1.208933 0.284798 0.035 Uiso 1 1 calc R U . . .
C52 C 0.65828(18) 0.7960(6) 0.35998(12) 0.0211(7) Uani 1 1 d . . . . .
C23 C 0.33220(18) 0.2992(6) 0.63841(12) 0.0207(6) Uani 1 1 d . . . . .
C20 C -0.06866(19) 0.4105(6) 0.35497(14) 0.0288(8) Uani 1 1 d . . . . .
H20 H -0.079436 0.550725 0.368262 0.035 Uiso 1 1 calc R U . . .
C6 C -0.11004(18) 0.0706(6) 0.30149(12) 0.0223(6) Uani 1 1 d . . . . .
C41 C 0.75026(19) 0.8264(6) 0.57894(13) 0.0250(6) Uani 1 1 d . . . . .
C36 C 1.1626(2) 0.4314(7) 0.73111(14) 0.0371(10) Uani 1 1 d . . . . .
H36A H 1.161245 0.448189 0.765348 0.056 Uiso 1 1 calc R U . . .
H36B H 1.209641 0.486220 0.729028 0.056 Uiso 1 1 calc R U . . .
H36C H 1.156458 0.269515 0.721441 0.056 Uiso 1 1 calc R U . . .
C2 C 0.33324(17) 0.3678(6) 0.52567(11) 0.0185(6) Uani 1 1 d . . . . .
C55 C 0.5179(2) 0.9215(7) 0.29634(14) 0.0316(7) Uani 1 1 d . . . . .
C22 C 0.48731(19) 0.3902(7) 0.55895(14) 0.0301(8) Uani 1 1 d . . . . .
H22 H 0.539014 0.394165 0.571036 0.036 Uiso 1 1 calc R U . . .
C48 C 0.54019(19) 0.6949(6) 0.46459(13) 0.0277(7) Uani 1 1 d . . . . .
H48 H 0.512585 0.569197 0.470364 0.033 Uiso 1 1 calc R U . . .
C31 C 1.05853(17) 0.9074(6) 0.64059(13) 0.0222(7) Uani 1 1 d . . . . .
H31 H 1.068963 1.039666 0.624426 0.027 Uiso 1 1 calc R U . . .
C8 C 0.14878(17) 0.5265(6) 0.54130(13) 0.0216(7) Uani 1 1 d . . . . .
H8A H 0.147322 0.656858 0.518560 0.026 Uiso 1 1 calc R U . . .
H8B H 0.146201 0.589616 0.573273 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46350(19) 0.2093(7) 0.67652(13) 0.0281(7) Uani 1 1 d . . . . .
H25 H 0.503816 0.109639 0.680520 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2814(2) 0.5126(8) 0.31478(15) 0.0409(6) Uani 1 1 d . . . . .
C47 C 0.61643(19) 0.6812(5) 0.48146(13) 0.0237(7) Uani 1 1 d . . . . .
H47 H 0.640018 0.547745 0.498073 0.028 Uiso 1 1 calc R U . . .
C45 C 0.74137(17) 0.8707(5) 0.48895(12) 0.0175(5) Uani 1 1 d . . . . .
C51 C 0.62014(18) 1.0662(6) 0.44564(12) 0.0221(4) Uani 1 1 d . U . . .
H51 H 0.646936 1.190772 0.438436 0.027 Uiso 1 1 calc R U . . .
C11 C 0.20667(17) 0.3529(5) 0.46045(12) 0.0194(6) Uani 1 1 d . . . . .
C21 C -0.1255(2) 0.2743(6) 0.32487(13) 0.0265(7) Uani 1 1 d . . . . .
H21 H -0.174683 0.317773 0.319988 0.032 Uiso 1 1 calc R U . . .
F13 F 0.77351(15) 0.8946(7) 0.70191(10) 0.0712(9) Uani 1 1 d . . . . .
C32 C 1.1157(2) 0.7730(7) 0.67344(14) 0.0315(8) Uani 1 1 d . . . . .
H32 H 1.164869 0.821031 0.680133 0.038 Uiso 1 1 calc R U . . .
C4 C 0.45109(18) 0.1908(7) 0.53141(13) 0.0269(7) Uani 1 1 d . . . . .
H4 H 0.478296 0.067366 0.524181 0.032 Uiso 1 1 calc R U . . .
C12 C 0.24208(18) 0.3242(6) 0.41932(12) 0.0222(5) Uani 1 1 d . . . . .
C57 C 0.5310(2) 0.7166(6) 0.32198(13) 0.0270(7) Uani 1 1 d . . . . .
H57 H 0.490975 0.615236 0.317468 0.032 Uiso 1 1 calc R U . . .
C33 C 1.1008(2) 0.5728(7) 0.69583(13) 0.0317(7) Uani 1 1 d . . . . .
C28 C 0.4105(2) 0.5691(7) 0.69618(13) 0.0290(8) Uani 1 1 d . . . . .
H28 H 0.416494 0.710192 0.713749 0.035 Uiso 1 1 calc R U . . .
C49 C 0.50402(19) 0.8837(6) 0.43999(13) 0.0288(7) Uani 1 1 d . . . . .
H49 H 0.452318 0.889561 0.429923 0.035 Uiso 1 1 calc R U . . .
C58 C 0.4439(2) 0.9998(8) 0.26339(17) 0.0443(12) Uani 1 1 d . . . . .
H58A H 0.438589 1.164694 0.267902 0.066 Uiso 1 1 calc R U . . .
H58B H 0.405655 0.916858 0.272434 0.066 Uiso 1 1 calc R U . . .
H58C H 0.439639 0.968645 0.228483 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3415(2) 0.5095(6) 0.66445(13) 0.0249(7) Uani 1 1 d . . . . .
H27 H 0.301213 0.609397 0.660485 0.030 Uiso 1 1 calc R U . . .
C26 C 0.47139(19) 0.4251(7) 0.70268(12) 0.0269(7) Uani 1 1 d . . . . .
C18 C -0.03474(19) 0.0041(6) 0.31258(13) 0.0251(7) Uani 1 1 d . . . . .
H18 H -0.023169 -0.133628 0.298768 0.030 Uiso 1 1 calc R U . . .
C16 C 0.00505(18) 0.3378(6) 0.36545(12) 0.02169(5) Uani 1 1 d . U . . .
C19 C 0.44814(19) 0.5734(6) 0.56788(13) 0.0271(7) Uani 1 1 d . . . . .
H19 H 0.472650 0.704483 0.585017 0.033 Uiso 1 1 calc R U . . .
C17 C 0.02061(18) 0.1347(6) 0.34256(13) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.069777 0.089453 0.348131 0.029 Uiso 1 1 calc R U . . .
C10 C 0.09446(18) 0.2102(6) 0.47823(13) 0.0254(6) Uani 1 1 d . . . . .
H10A H 0.126224 0.082442 0.495236 0.031 Uiso 1 1 calc R U . . .
H10B H 0.047374 0.143396 0.458143 0.031 Uiso 1 1 calc R U . . .
C43 C 0.6660(2) 0.9148(7) 0.63155(14) 0.0322(6) Uani 1 1 d . . . . .
C56 C 0.5962(2) 0.6486(6) 0.35297(13) 0.0277(8) Uani 1 1 d . . . . .
H56 H 0.600909 0.505901 0.369833 0.033 Uiso 1 1 calc R U . . .
C9 C 0.08054(18) 0.3692(6) 0.51812(14) 0.0277(7) Uani 1 1 d . . . . .
H9A H 0.070814 0.275712 0.544653 0.033 Uiso 1 1 calc R U . . .
H9B H 0.037152 0.465666 0.502811 0.033 Uiso 1 1 calc R U . . .
C5 C -0.1725(2) -0.0704(7) 0.26686(15) 0.0375(10) Uani 1 1 d . . . . .
H5A H -0.207022 -0.112788 0.284577 0.056 Uiso 1 1 calc R U . . .
H5B H -0.152666 -0.209512 0.256441 0.056 Uiso 1 1 calc R U . . .
H5C H -0.197594 0.021022 0.237455 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5491(2) 0.4932(9) 0.73596(16) 0.0442(12) Uani 1 1 d . . . . .
H29A H 0.545999 0.628639 0.755731 0.066 Uiso 1 1 calc R U . . .
H29B H 0.579652 0.527987 0.714828 0.066 Uiso 1 1 calc R U . . .
H29C H 0.570651 0.365865 0.758285 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7012(2) 0.9603(6) 0.59185(13) 0.0252(6) Uani 1 1 d . . . . .
C44 C 0.7095(3) 1.0123(8) 0.68551(15) 0.0408(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 O6 1.460(3) . ?
S3 O5 1.419(3) . ?
S3 N3 1.651(3) . ?
S3 C30 1.770(3) . ?
S4 O7 1.421(3) . ?
S4 O8 1.422(3) . ?
S4 N4 1.682(3) . ?
S4 C52 1.769(3) . ?
S1 O2 1.444(3) . ?
S1 O1 1.436(2) . ?
S1 N1 1.652(3) . ?
S1 C23 1.756(3) . ?
S2 O3 1.449(3) . ?
S2 O4 1.403(3) . ?
S2 N2 1.671(3) . ?
S2 C16 1.754(3) . ?
F9 C42 1.350(4) . ?
F2 C12 1.347(4) . ?
F11 C43 1.351(4) . ?
F3 C14 1.333(4) . ?
F8 C41 1.364(4) . ?
F6 C15 1.307(5) . ?
F1 C13 1.318(4) . ?
F14 C44 1.284(6) . ?
F10 C43 1.335(5) . ?
N2 C11 1.397(4) . ?
N2 C10 1.478(5) . ?
N4 C39 1.514(4) . ?
N4 C45 1.423(5) . ?
F7 C15 1.366(6) . ?
N1 C1 1.408(5) . ?
N1 C8 1.469(4) . ?
C13 C14 1.546(6) . ?
C13 C12 1.290(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.360(5) . ?
C24 C25 1.451(4) . ?
N3 C40 1.450(4) . ?
N3 C37 1.474(5) . ?
C30 C35 1.381(5) . ?
C30 C31 1.378(5) . ?
C40 C41 1.458(6) . ?
C40 C45 1.340(4) . ?
C1 C2 1.491(4) . ?
C1 C11 1.375(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.538(5) . ?
F12 C44 1.303(5) . ?
F5 C15 1.319(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.348(5) . ?
C50 C49 1.415(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.435(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.493(5) . ?
C46 C47 1.416(5) . ?
C46 C45 1.487(4) . ?
C46 C51 1.409(4) . ?
C14 F4 1.350(4) . ?
C14 C15 1.497(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(5) . ?
C53 C52 1.387(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.359(5) . ?
C3 C4 1.405(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.383(4) . ?
C7 C19 1.426(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.421(5) . ?
C52 C56 1.408(5) . ?
C23 C27 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C20 C16 1.395(5) . ?
C6 C21 1.406(5) . ?
C6 C18 1.412(5) . ?
C6 C5 1.504(5) . ?
C41 C42 1.333(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C33 1.506(5) . ?
C55 C57 1.352(5) . ?
C55 C58 1.483(5) . ?
C22 H22 0.9300 . ?
C22 C4 1.423(5) . ?
C22 C19 1.348(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.372(5) . ?
C48 C49 1.345(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.406(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.540(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.414(5) . ?
C47 H47 0.9300 . ?
C51 H51 0.9300 . ?
C11 C12 1.496(5) . ?
C21 H21 0.9300 . ?
F13 C44 1.335(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(6) . ?
C4 H4 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.323(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.372(5) . ?
C28 C26 1.380(5) . ?
C49 H49 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C27 H27 0.9300 . ?
C26 C29 1.523(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.343(4) . ?
C16 C17 1.396(5) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.514(5) . ?
C43 C42 1.471(6) . ?
C43 C44 1.567(5) . ?
C56 H56 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O6 S3 N3 106.37(15) . . ?
O6 S3 C30 109.84(16) . . ?
O5 S3 O6 118.72(16) . . ?
O5 S3 N3 110.28(15) . . ?
O5 S3 C30 108.17(15) . . ?
N3 S3 C30 102.22(14) . . ?
O7 S4 O8 120.03(18) . . ?
O7 S4 N4 109.83(15) . . ?
O7 S4 C52 106.84(15) . . ?
O8 S4 N4 105.03(16) . . ?
O8 S4 C52 107.62(15) . . ?
N4 S4 C52 106.83(14) . . ?
O2 S1 N1 105.29(15) . . ?
O2 S1 C23 107.36(16) . . ?
O1 S1 O2 119.28(16) . . ?
O1 S1 N1 108.05(15) . . ?
O1 S1 C23 108.40(15) . . ?
N1 S1 C23 107.98(15) . . ?
O3 S2 N2 111.86(14) . . ?
O3 S2 C16 106.89(16) . . ?
O4 S2 O3 117.54(15) . . ?
O4 S2 N2 106.75(15) . . ?
O4 S2 C16 110.96(16) . . ?
N2 S2 C16 101.72(14) . . ?
C11 N2 S2 119.6(2) . . ?
C11 N2 C10 117.5(2) . . ?
C10 N2 S2 116.9(2) . . ?
C39 N4 S4 116.4(2) . . ?
C45 N4 S4 117.4(2) . . ?
C45 N4 C39 120.1(3) . . ?
C1 N1 S1 117.8(2) . . ?
C1 N1 C8 120.0(3) . . ?
C8 N1 S1 118.0(2) . . ?
F1 C13 C14 113.1(3) . . ?
C12 C13 F1 121.6(4) . . ?
C12 C13 C14 125.2(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C40 N3 S3 119.1(2) . . ?
C40 N3 C37 120.1(2) . . ?
C37 N3 S3 116.4(2) . . ?
C35 C30 S3 119.4(3) . . ?
C31 C30 S3 117.0(2) . . ?
C31 C30 C35 123.6(3) . . ?
N3 C40 C41 113.7(3) . . ?
C45 C40 N3 123.1(3) . . ?
C45 C40 C41 122.6(3) . . ?
N1 C1 C2 115.4(3) . . ?
C11 C1 N1 122.1(3) . . ?
C11 C1 C2 122.5(3) . . ?
N3 C37 H37A 108.9 . . ?
N3 C37 H37B 108.9 . . ?
N3 C37 C38 113.2(3) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C30 C35 H35 121.8 . . ?
C30 C35 C34 116.5(3) . . ?
C34 C35 H35 121.8 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.3(3) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C47 C46 C45 122.6(3) . . ?
C51 C46 C47 118.2(3) . . ?
C51 C46 C45 119.1(3) . . ?
F3 C14 C13 112.8(3) . . ?
F3 C14 F4 107.7(3) . . ?
F3 C14 C15 107.5(3) . . ?
F4 C14 C13 108.1(3) . . ?
F4 C14 C15 106.1(3) . . ?
C15 C14 C13 114.2(3) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.6(3) . . ?
N4 C39 H39A 109.1 . . ?
N4 C39 H39B 109.1 . . ?
C38 C39 N4 112.4(3) . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C7 H7 120.2 . . ?
C2 C7 C19 119.5(3) . . ?
C19 C7 H7 120.3 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 121.9(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C52 S4 118.1(3) . . ?
C53 C52 C56 120.4(3) . . ?
C56 C52 S4 121.5(2) . . ?
C24 C23 S1 117.4(2) . . ?
C24 C23 C27 121.7(3) . . ?
C27 C23 S1 120.9(3) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C16 119.9(3) . . ?
C16 C20 H20 120.0 . . ?
C21 C6 C18 117.5(3) . . ?
C21 C6 C5 120.2(3) . . ?
C18 C6 C5 122.3(3) . . ?
F8 C41 C40 114.3(3) . . ?
C42 C41 F8 116.0(3) . . ?
C42 C41 C40 129.7(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 C7 120.8(3) . . ?
C7 C2 C1 115.8(3) . . ?
C54 C55 C58 119.3(3) . . ?
C57 C55 C54 115.9(3) . . ?
C57 C55 C58 124.7(4) . . ?
C4 C22 H22 119.3 . . ?
C19 C22 H22 119.3 . . ?
C19 C22 C4 121.3(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C49 C48 C47 122.3(3) . . ?
C30 C31 H31 121.3 . . ?
C30 C31 C32 117.3(3) . . ?
C32 C31 H31 121.3 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 112.9(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C24 C25 H25 121.4 . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 H25 121.3 . . ?
F6 C15 F7 108.0(3) . . ?
F6 C15 F5 106.1(4) . . ?
F6 C15 C14 111.9(4) . . ?
F7 C15 C14 110.0(3) . . ?
F5 C15 F7 108.7(4) . . ?
F5 C15 C14 112.1(3) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
N4 C45 C46 113.7(3) . . ?
C40 C45 N4 124.1(3) . . ?
C40 C45 C46 122.0(3) . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
N2 C11 C12 113.6(3) . . ?
C1 C11 N2 125.9(3) . . ?
C1 C11 C12 120.0(3) . . ?
C20 C21 C6 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C6 C21 H21 119.6 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C3 C4 C22 117.9(3) . . ?
C3 C4 H4 121.1 . . ?
C22 C4 H4 121.1 . . ?
F2 C12 C11 112.2(3) . . ?
C13 C12 F2 119.3(3) . . ?
C13 C12 C11 128.5(3) . . ?
C55 C57 H57 117.4 . . ?
C56 C57 C55 125.3(4) . . ?
C56 C57 H57 117.4 . . ?
C34 C33 C36 119.2(4) . . ?
C34 C33 C32 119.9(3) . . ?
C32 C33 C36 120.9(4) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C26 121.6(3) . . ?
C26 C28 H28 119.2 . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C23 C27 H27 120.3 . . ?
C28 C27 C23 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C25 C26 C29 117.5(3) . . ?
C28 C26 C25 120.1(3) . . ?
C28 C26 C29 122.4(4) . . ?
C6 C18 H18 119.2 . . ?
C17 C18 C6 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C20 C16 S2 119.6(3) . . ?
C20 C16 C17 119.3(3) . . ?
C17 C16 S2 120.8(3) . . ?
C7 C19 H19 120.3 . . ?
C22 C19 C7 119.5(3) . . ?
C22 C19 H19 120.3 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C9 114.6(3) . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
F11 C43 C42 109.6(3) . . ?
F11 C43 C44 106.7(3) . . ?
F10 C43 F11 105.8(3) . . ?
F10 C43 C42 112.2(3) . . ?
F10 C43 C44 106.8(3) . . ?
C42 C43 C44 115.0(3) . . ?
C52 C56 H56 120.6 . . ?
C57 C56 C52 118.8(3) . . ?
C57 C56 H56 120.6 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 C8 110.0(3) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F9 C42 C43 114.3(3) . . ?
C41 C42 F9 118.2(3) . . ?
C41 C42 C43 127.5(3) . . ?
F14 C44 F12 109.3(4) . . ?
F14 C44 F13 109.6(3) . . ?
F14 C44 C43 111.1(4) . . ?
F12 C44 F13 111.6(4) . . ?
F12 C44 C43 107.9(3) . . ?
F13 C44 C43 107.3(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
S3 N3 C40 C41 -62.5(3) . . . . ?
S3 N3 C40 C45 126.2(3) . . . . ?
S3 N3 C37 C38 -75.5(3) . . . . ?
S3 C30 C35 C34 -176.2(3) . . . . ?
S3 C30 C31 C32 175.5(3) . . . . ?
S4 N4 C39 C38 -70.1(3) . . . . ?
S4 N4 C45 C40 125.6(3) . . . . ?
S4 N4 C45 C46 -59.9(3) . . . . ?
S4 C52 C56 C57 -178.8(3) . . . . ?
S1 N1 C1 C2 -55.5(3) . . . . ?
S1 N1 C1 C11 125.8(3) . . . . ?
S1 N1 C8 C9 -73.4(3) . . . . ?
S1 C23 C27 C28 179.1(3) . . . . ?
S2 N2 C11 C1 124.0(3) . . . . ?
S2 N2 C11 C12 -64.6(3) . . . . ?
S2 N2 C10 C9 -70.0(3) . . . . ?
S2 C16 C17 C18 -176.6(3) . . . . ?
F11 C43 C42 F9 30.6(4) . . . . ?
F11 C43 C42 C41 -149.9(3) . . . . ?
F11 C43 C44 F14 52.5(5) . . . . ?
F11 C43 C44 F12 -67.3(5) . . . . ?
F11 C43 C44 F13 172.3(3) . . . . ?
F3 C14 C15 F6 59.3(5) . . . . ?
F3 C14 C15 F7 -60.7(4) . . . . ?
F3 C14 C15 F5 178.3(4) . . . . ?
O7 S4 N4 C39 118.2(2) . . . . ?
O7 S4 N4 C45 -34.6(3) . . . . ?
O7 S4 C52 C53 -176.2(3) . . . . ?
O7 S4 C52 C56 1.7(4) . . . . ?
O3 S2 N2 C11 -100.7(3) . . . . ?
O3 S2 N2 C10 51.3(3) . . . . ?
O3 S2 C16 C20 15.3(3) . . . . ?
O3 S2 C16 C17 -171.1(3) . . . . ?
F8 C41 C42 F9 176.4(3) . . . . ?
F8 C41 C42 C43 -3.1(5) . . . . ?
O2 S1 N1 C1 -165.7(2) . . . . ?
O2 S1 N1 C8 -8.8(3) . . . . ?
O2 S1 C23 C24 131.4(3) . . . . ?
O2 S1 C23 C27 -48.1(3) . . . . ?
O6 S3 N3 C40 27.0(3) . . . . ?
O6 S3 N3 C37 -176.5(2) . . . . ?
O6 S3 C30 C35 59.8(3) . . . . ?
O6 S3 C30 C31 -118.8(3) . . . . ?
O4 S2 N2 C11 29.1(3) . . . . ?
O4 S2 N2 C10 -178.8(2) . . . . ?
O4 S2 C16 C20 -114.0(3) . . . . ?
O4 S2 C16 C17 59.5(3) . . . . ?
F1 C13 C14 F3 149.3(3) . . . . ?
F1 C13 C14 F4 30.3(4) . . . . ?
F1 C13 C14 C15 -87.5(4) . . . . ?
F1 C13 C12 F2 173.7(3) . . . . ?
F1 C13 C12 C11 -4.4(5) . . . . ?
O5 S3 N3 C40 -102.9(3) . . . . ?
O5 S3 N3 C37 53.5(2) . . . . ?
O5 S3 C30 C35 -169.2(3) . . . . ?
O5 S3 C30 C31 12.2(3) . . . . ?
O1 S1 N1 C1 -37.2(3) . . . . ?
O1 S1 N1 C8 119.7(2) . . . . ?
O1 S1 C23 C24 1.3(3) . . . . ?
O1 S1 C23 C27 -178.2(3) . . . . ?
F10 C43 C42 F9 147.9(3) . . . . ?
F10 C43 C42 C41 -32.6(5) . . . . ?
F10 C43 C44 F14 -60.4(5) . . . . ?
F10 C43 C44 F12 179.8(4) . . . . ?
F10 C43 C44 F13 59.4(4) . . . . ?
N2 S2 C16 C20 132.7(3) . . . . ?
N2 S2 C16 C17 -53.7(3) . . . . ?
N2 C11 C12 F2 -47.9(4) . . . . ?
N2 C11 C12 C13 130.3(3) . . . . ?
N2 C10 C9 C8 -43.6(4) . . . . ?
O8 S4 N4 C39 -12.2(2) . . . . ?
O8 S4 N4 C45 -164.9(2) . . . . ?
O8 S4 C52 C53 -46.0(3) . . . . ?
O8 S4 C52 C56 131.9(3) . . . . ?
N4 S4 C52 C53 66.3(3) . . . . ?
N4 S4 C52 C56 -115.8(3) . . . . ?
N1 S1 C23 C24 -115.5(3) . . . . ?
N1 S1 C23 C27 65.0(3) . . . . ?
N1 C1 C2 C3 122.5(3) . . . . ?
N1 C1 C2 C7 -58.5(4) . . . . ?
N1 C1 C11 N2 -9.8(5) . . . . ?
N1 C1 C11 C12 179.3(3) . . . . ?
N1 C8 C9 C10 -40.8(4) . . . . ?
C13 C14 C15 F6 -66.7(5) . . . . ?
C13 C14 C15 F7 173.3(3) . . . . ?
C13 C14 C15 F5 52.3(5) . . . . ?
C24 C23 C27 C28 -0.3(6) . . . . ?
C24 C25 C26 C28 0.3(5) . . . . ?
C24 C25 C26 C29 -177.5(3) . . . . ?
N3 S3 C30 C35 -52.9(3) . . . . ?
N3 S3 C30 C31 128.5(3) . . . . ?
N3 C40 C41 F8 -50.3(4) . . . . ?
N3 C40 C41 C42 131.3(4) . . . . ?
N3 C40 C45 N4 -11.9(5) . . . . ?
N3 C40 C45 C46 174.0(3) . . . . ?
N3 C37 C38 C39 -37.2(4) . . . . ?
C30 S3 N3 C40 142.2(3) . . . . ?
C30 S3 N3 C37 -61.3(3) . . . . ?
C30 C35 C34 C33 -1.1(6) . . . . ?
C30 C31 C32 C33 2.5(6) . . . . ?
C40 N3 C37 C38 80.7(3) . . . . ?
C40 C41 C42 F9 -5.2(5) . . . . ?
C40 C41 C42 C43 175.3(3) . . . . ?
C1 N1 C8 C9 83.0(4) . . . . ?
C1 C11 C12 F2 124.0(3) . . . . ?
C1 C11 C12 C13 -57.8(5) . . . . ?
C37 N3 C40 C41 141.9(3) . . . . ?
C37 N3 C40 C45 -29.4(4) . . . . ?
C37 C38 C39 N4 -44.5(4) . . . . ?
C35 C30 C31 C32 -3.1(5) . . . . ?
C35 C34 C33 C36 179.0(3) . . . . ?
C35 C34 C33 C32 0.7(6) . . . . ?
C14 C13 C12 F2 -3.4(5) . . . . ?
C14 C13 C12 C11 178.5(3) . . . . ?
C53 C54 C55 C57 -1.8(6) . . . . ?
C53 C54 C55 C58 177.9(4) . . . . ?
C53 C52 C56 C57 -0.9(6) . . . . ?
C39 N4 C45 C40 -26.1(4) . . . . ?
C39 N4 C45 C46 148.4(3) . . . . ?
F4 C14 C15 F6 174.3(4) . . . . ?
F4 C14 C15 F7 54.3(4) . . . . ?
F4 C14 C15 F5 -66.7(5) . . . . ?
C54 C53 C52 S4 179.3(3) . . . . ?
C54 C53 C52 C56 1.4(5) . . . . ?
C54 C55 C57 C56 2.4(6) . . . . ?
C52 S4 N4 C39 -126.3(2) . . . . ?
C52 S4 N4 C45 81.0(2) . . . . ?
C52 C53 C54 C55 0.0(6) . . . . ?
C23 S1 N1 C1 79.8(3) . . . . ?
C23 S1 N1 C8 -123.2(2) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C20 C16 C17 C18 -3.0(5) . . . . ?
C6 C18 C17 C16 2.4(6) . . . . ?
C41 C40 C45 N4 177.5(3) . . . . ?
C41 C40 C45 C46 3.5(5) . . . . ?
C2 C1 C11 N2 171.6(3) . . . . ?
C2 C1 C11 C12 0.7(5) . . . . ?
C2 C3 C4 C22 0.6(5) . . . . ?
C2 C7 C19 C22 0.4(5) . . . . ?
C55 C57 C56 C52 -1.1(6) . . . . ?
C31 C30 C35 C34 2.3(5) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C31 C32 C33 C36 -179.7(4) . . . . ?
C8 N1 C1 C2 148.0(3) . . . . ?
C8 N1 C1 C11 -30.7(4) . . . . ?
C25 C24 C23 S1 -179.2(3) . . . . ?
C25 C24 C23 C27 0.3(5) . . . . ?
C47 C46 C45 N4 121.8(3) . . . . ?
C47 C46 C45 C40 -63.6(4) . . . . ?
C47 C46 C51 C50 3.0(5) . . . . ?
C47 C48 C49 C50 1.9(6) . . . . ?
C45 N4 C39 C38 81.9(4) . . . . ?
C45 C40 C41 F8 121.1(3) . . . . ?
C45 C40 C41 C42 -57.3(5) . . . . ?
C45 C46 C47 C48 -178.3(3) . . . . ?
C45 C46 C51 C50 178.4(3) . . . . ?
C51 C50 C49 C48 -2.0(5) . . . . ?
C51 C46 C47 C48 -3.1(5) . . . . ?
C51 C46 C45 N4 -53.5(4) . . . . ?
C51 C46 C45 C40 121.2(4) . . . . ?
C11 N2 C10 C9 82.6(3) . . . . ?
C11 C1 C2 C3 -58.8(5) . . . . ?
C11 C1 C2 C7 120.3(3) . . . . ?
C21 C20 C16 S2 177.8(3) . . . . ?
C21 C20 C16 C17 4.1(6) . . . . ?
C21 C6 C18 C17 -2.8(5) . . . . ?
C4 C3 C2 C1 -179.2(3) . . . . ?
C4 C3 C2 C7 1.8(5) . . . . ?
C4 C22 C19 C7 2.0(6) . . . . ?
C12 C13 C14 F3 -33.4(4) . . . . ?
C12 C13 C14 F4 -152.4(3) . . . . ?
C12 C13 C14 C15 89.8(4) . . . . ?
C49 C50 C51 C46 -0.5(5) . . . . ?
C49 C48 C47 C46 0.6(6) . . . . ?
C58 C55 C57 C56 -177.3(4) . . . . ?
C27 C28 C26 C25 -0.3(6) . . . . ?
C27 C28 C26 C29 177.3(4) . . . . ?
C26 C28 C27 C23 0.3(6) . . . . ?
C18 C6 C21 C20 3.9(5) . . . . ?
C16 S2 N2 C11 145.5(3) . . . . ?
C16 S2 N2 C10 -62.5(3) . . . . ?
C16 C20 C21 C6 -4.6(6) . . . . ?
C19 C7 C2 C1 178.6(3) . . . . ?
C19 C7 C2 C3 -2.3(5) . . . . ?
C19 C22 C4 C3 -2.5(6) . . . . ?
C10 N2 C11 C1 -27.9(5) . . . . ?
C10 N2 C11 C12 143.5(3) . . . . ?
C5 C6 C21 C20 -177.2(4) . . . . ?
C5 C6 C18 C17 178.3(4) . . . . ?
C42 C43 C44 F14 174.3(3) . . . . ?
C42 C43 C44 F12 54.5(5) . . . . ?
C42 C43 C44 F13 -65.9(5) . . . . ?
C44 C43 C42 F9 -89.7(4) . . . . ?
C44 C43 C42 C41 89.8(5) . . . . ?

_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.662
