# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1_423k
_database_code_depnum_ccdc_archive 'CCDC 2265824'
loop_
_audit_author_name
_audit_author_address
'Wang Luo'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-05-27 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 F2 N2, 4(Cd0.25,Cl)'
_chemical_formula_sum            'C7 H6 Cd Cl4 F2 N2'
_chemical_formula_weight         410.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd Cl C H N F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   5.8052(10)
_cell_length_b                   5.8052(10)
_cell_length_c                   26.729(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     900.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    479
_cell_measurement_temperature    423.0(2)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      3.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2516
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.773
_diffrn_reflns_theta_min         3.048
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      423.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  31.00   0.50    1.76    --  -13.48  57.00 120.00  144
  2  ω    -18.00  31.00   0.50    1.76    --  -13.48 -99.00 -30.00   98
  3  ω    -23.00  94.00   0.50    1.76    --   12.62  10.00-117.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1156668000
_diffrn_orient_matrix_UB_12      0.0371311000
_diffrn_orient_matrix_UB_13      0.0027752000
_diffrn_orient_matrix_UB_21      -0.0367052000
_diffrn_orient_matrix_UB_22      0.1163337000
_diffrn_orient_matrix_UB_23      -0.0013807000
_diffrn_orient_matrix_UB_31      -0.0141832000
_diffrn_orient_matrix_UB_32      0.0025048000
_diffrn_orient_matrix_UB_33      0.0263658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                185
_reflns_number_total             438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.703
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         438
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.1994
_refine_ls_restrained_S_all      4.989
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4782
_refine_ls_wR_factor_ref         0.5118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Restrained distances
 C1-N1
 1.45 with sigma of 0.02
 C3-F1 = C5-F1 = C5-C1 = C2-C1
 1.5 with sigma of 0.02
 C2_$4-F1_$6
 1.4 with sigma of 0.02
 F1-C3
 3.064 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 C3-C1
 2.4 with sigma of 0.02
 C1-C4_$1
 2.4 with sigma of 0.02
 C2-C4
 2.2 with sigma of 0.02
 F1-C5
 1.418 with sigma of 0.02
 F1-C4
 2.271 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C1-C5
 1.5 with sigma of 0.02
 C1-C3
 2.4 with sigma of 0.04
 C1-F1
 2.4 with sigma of 0.04
 C5-C3
 2.4 with sigma of 0.04
 C5-C2
 2.4 with sigma of 0.04
3. Rigid bond restraints
 N1, C1, C2, C3, F1, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cd1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C5 \\sim C2 \\sim F1 \\sim C3: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
C4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: H1C(0.125) H1B(0.125) H1A(0.125) C1(0.03125) C2(0.125) C3(0.03125)
 F1(0.125) C5(0.125) C4(0.125)
6.a Riding coordinates:
 N1(H1C,H1B,H1A)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Cd1 Cd 1.000000 1.000000 0.500000 0.177(4) Uani 1 16 d S T P . .
Cl1 Cl 1.000000 0.500000 0.500000 0.279(12) Uani 1 8 d S T P . .
N1 N 1.500000 0.500000 0.434(5) 0.8368(10) Uani 1 8 d DS TU P . .
H1C H 1.356310 0.484310 0.445244 1.004 Uiso 0.125 1 d R U P A -1
H1B H 1.558260 0.632280 0.445244 1.004 Uiso 0.125 1 d R U P A -1
H1A H 1.585430 0.383410 0.445244 1.004 Uiso 0.125 1 d R U P A -1
C1 C 1.500000 0.500000 0.380(5) 0.8368(9) Uani 0.25 8 d DS TU P . .
C2 C 1.6021(18) 0.3979(18) 0.335(5) 0.8368(9) Uani 0.25 2 d DS TU P . .
C3 C 1.500000 0.500000 0.292(5) 0.8368(10) Uani 0.25 8 d DS TU P . .
F1 F 1.2511(17) 0.7489(17) 0.347(5) 0.8368(11) Uani 0.25 2 d DS TU P . .
C5 C 1.255(3) 0.500000 0.358(5) 0.8368(10) Uani 0.25 2 d DS TU P . .
Cl2 Cl 1.000000 1.000000 0.4137(5) 0.243(9) Uani 1 8 d S T P . .
C4 C 1.267(3) 0.500000 0.299(5) 0.24(3) Uani 0.25 2 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.9026(5) . ?
Cd1 Cl1 2.9026(5) 3_755 ?
Cd1 Cl1 2.9026(5) 3_655 ?
Cd1 Cl1 2.9026(5) 1_565 ?
Cd1 Cl2 2.308(14) 17_776 ?
Cd1 Cl2 2.308(14) . ?
N1 H1C 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1A 0.8900 . ?
N1 C1 1.45(2) 24_645 ?
N1 C1 1.45(2) 22_855 ?
N1 C1 1.45(2) 4_675 ?
N1 C1 1.45(2) 23_775 ?
N1 C1 1.45(2) 21_565 ?
N1 C1 1.45(2) 2_865 ?
N1 C1 1.45(2) . ?
N1 C1 1.45(2) 3_745 ?
C1 C1 0.0(3) 22_855 ?
C1 C1 0.0(3) 24_645 ?
C1 C1 0.0(3) 2_865 ?
C1 C1 0.0(3) 3_745 ?
C1 C1 0.0(3) 21_565 ?
C1 C1 0.0(3) 4_675 ?
C1 C1 0.0(3) 23_775 ?
C1 C2 1.463(14) 4_675 ?
C1 C2 1.463(14) 23_775 ?
C1 C2 1.463(14) 22_855 ?
C1 C2 1.463(14) 2_865 ?
C2 C3 1.416(13) 3_745 ?
C2 C3 1.416(13) 4_675 ?
C2 C3 1.416(13) 21_565 ?
C2 F1 1.243(14) 2_865 ?
C2 C5 1.19(2) 2_865 ?
C2 C5 1.19(2) 3_745 ?
C2 C5 1.19(2) 22_855 ?
C2 C5 1.19(2) 24_645 ?
C2 C4 1.357(16) 22_855 ?
C2 C4 1.357(16) 24_645 ?
C2 C4 1.357(16) 3_745 ?
C2 C4 1.357(16) 2_865 ?
C3 C3 0.0(3) 23_775 ?
C3 C3 0.0(3) 22_855 ?
C3 C3 0.0(3) 21_565 ?
C3 C3 0.0(3) 3_745 ?
C3 C3 0.0(3) 24_645 ?
C3 C3 0.0(3) 4_675 ?
C3 C3 0.0(3) 2_865 ?
C3 C4 1.364(18) 22_855 ?
C3 C4 1.364(18) 4_675 ?
C3 C4 1.364(18) 23_775 ?
C3 C4 1.364(18) 2_865 ?
C3 C4 1.364(18) 21_565 ?
F1 C5 1.476(12) . ?
C5 C5 0.0(3) 21_565 ?
C5 C4 1.566(19) . ?
C4 C4 0.0(3) 21_565 ?

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
Cl1 Cd1 Cl1 180.0 . 1_565 ?
Cl1 Cd1 Cl1 180.0 3_655 3_755 ?
Cl1 Cd1 Cl1 90.0 1_565 3_755 ?
Cl1 Cd1 Cl1 90.0 1_565 3_655 ?
Cl1 Cd1 Cl1 90.0 . 3_755 ?
Cl1 Cd1 Cl1 90.0 . 3_655 ?
Cl2 Cd1 Cl1 90.000(1) . 3_655 ?
Cl2 Cd1 Cl1 90.000(1) 17_776 . ?
Cl2 Cd1 Cl1 90.000(1) 17_776 1_565 ?
Cl2 Cd1 Cl1 90.000(1) 17_776 3_655 ?
Cl2 Cd1 Cl1 90.000(1) . 1_565 ?
Cl2 Cd1 Cl1 90.000(1) . . ?
Cl2 Cd1 Cl1 90.000(1) . 3_755 ?
Cl2 Cd1 Cl1 90.000(1) 17_776 3_755 ?
Cl2 Cd1 Cl2 180.0 . 17_776 ?
Cd1 Cl1 Cd1 180.0 1_545 . ?
H1C N1 H1B 109.5 . . ?
H1C N1 H1A 109.5 . . ?
H1B N1 H1A 109.5 . . ?
C1 N1 H1C 109.5 24_645 . ?
C1 N1 H1C 109.5 2_865 . ?
C1 N1 H1C 109.5 22_855 . ?
C1 N1 H1C 109.5 23_775 . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1C 109.5 3_745 . ?
C1 N1 H1C 109.5 21_565 . ?
C1 N1 H1C 109.5 4_675 . ?
C1 N1 H1B 109.5 22_855 . ?
C1 N1 H1B 109.5 2_865 . ?
C1 N1 H1B 109.5 3_745 . ?
C1 N1 H1B 109.5 21_565 . ?
C1 N1 H1B 109.5 4_675 . ?
C1 N1 H1B 109.5 24_645 . ?
C1 N1 H1B 109.5 23_775 . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1A 109.5 2_865 . ?
C1 N1 H1A 109.5 24_645 . ?
C1 N1 H1A 109.5 4_675 . ?
C1 N1 H1A 109.5 22_855 . ?
C1 N1 H1A 109.5 23_775 . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1A 109.5 21_565 . ?
C1 N1 H1A 109.5 3_745 . ?
C1 N1 C1 0.000(12) . 24_645 ?
C1 N1 C1 0.000(12) 22_855 . ?
C1 N1 C1 0.000(12) 21_565 4_675 ?
C1 N1 C1 0.000(12) 21_565 24_645 ?
C1 N1 C1 0.000(12) 24_645 3_745 ?
C1 N1 C1 0.000(12) 22_855 23_775 ?
C1 N1 C1 0.000(12) 23_775 4_675 ?
C1 N1 C1 0.000(12) . 23_775 ?
C1 N1 C1 0.000(12) . 3_745 ?
C1 N1 C1 0.000(12) 21_565 23_775 ?
C1 N1 C1 0.000(12) 2_865 3_745 ?
C1 N1 C1 0.000(12) 24_645 23_775 ?
C1 N1 C1 0.000(12) 24_645 4_675 ?
C1 N1 C1 0.000(12) 22_855 2_865 ?
C1 N1 C1 0.000(12) 2_865 4_675 ?
C1 N1 C1 0.000(12) . 2_865 ?
C1 N1 C1 0.000(12) 22_855 3_745 ?
C1 N1 C1 0.000(12) 21_565 2_865 ?
C1 N1 C1 0.000(12) 21_565 3_745 ?
C1 N1 C1 0.000(12) 24_645 2_865 ?
C1 N1 C1 0.000(12) 23_775 3_745 ?
C1 N1 C1 0.000(12) 23_775 2_865 ?
C1 N1 C1 0.000(12) 22_855 24_645 ?
C1 N1 C1 0.000(12) . 21_565 ?
C1 N1 C1 0.000(12) 4_675 3_745 ?
C1 N1 C1 0.000(12) 22_855 21_565 ?
C1 N1 C1 0.000(12) 22_855 4_675 ?
C1 N1 C1 0.000(12) . 4_675 ?
N1 C1 C2 145.0(6) . 23_775 ?
N1 C1 C2 145.0(6) . 22_855 ?
N1 C1 C2 145.0(6) . 4_675 ?
N1 C1 C2 145.0(6) . 2_865 ?
C1 C1 N1 0(10) 23_775 . ?
C1 C1 N1 0(10) 22_855 . ?
C1 C1 N1 0(10) 21_565 . ?
C1 C1 N1 0(10) 4_675 . ?
C1 C1 N1 0(10) 3_745 . ?
C1 C1 N1 0(10) 24_645 . ?
C1 C1 N1 0(10) 2_865 . ?
C1 C1 C1 0(10) 4_675 24_645 ?
C1 C1 C1 0(10) 24_645 21_565 ?
C1 C1 C1 0(10) 2_865 21_565 ?
C1 C1 C1 0(10) 2_865 24_645 ?
C1 C1 C1 0(10) 4_675 2_865 ?
C1 C1 C1 0(10) 22_855 23_775 ?
C1 C1 C1 0(10) 23_775 21_565 ?
C1 C1 C1 0(10) 22_855 3_745 ?
C1 C1 C1 0(10) 22_855 4_675 ?
C1 C1 C1 0(10) 4_675 23_775 ?
C1 C1 C1 0(10) 3_745 24_645 ?
C1 C1 C1 0(10) 22_855 2_865 ?
C1 C1 C1 0(10) 23_775 24_645 ?
C1 C1 C1 0(10) 22_855 24_645 ?
C1 C1 C1 0(10) 22_855 21_565 ?
C1 C1 C1 0(10) 3_745 4_675 ?
C1 C1 C1 0(10) 3_745 21_565 ?
C1 C1 C1 0(10) 3_745 2_865 ?
C1 C1 C1 0(10) 4_675 21_565 ?
C1 C1 C1 0(10) 2_865 23_775 ?
C1 C1 C1 0(10) 3_745 23_775 ?
C1 C1 C2 0(10) 23_775 4_675 ?
C1 C1 C2 0(10) 24_645 23_775 ?
C1 C1 C2 0(10) 24_645 2_865 ?
C1 C1 C2 0(10) 24_645 4_675 ?
C1 C1 C2 0(10) 3_745 2_865 ?
C1 C1 C2 0(10) 21_565 4_675 ?
C1 C1 C2 0(10) 2_865 23_775 ?
C1 C1 C2 0(10) 22_855 22_855 ?
C1 C1 C2 0(10) 3_745 4_675 ?
C1 C1 C2 0(10) 3_745 22_855 ?
C1 C1 C2 0(10) 2_865 2_865 ?
C1 C1 C2 0(10) 4_675 22_855 ?
C1 C1 C2 0(10) 4_675 4_675 ?
C1 C1 C2 0(10) 2_865 22_855 ?
C1 C1 C2 0(10) 2_865 4_675 ?
C1 C1 C2 0(10) 23_775 22_855 ?
C1 C1 C2 0(10) 21_565 23_775 ?
C1 C1 C2 0(10) 24_645 22_855 ?
C1 C1 C2 0(10) 22_855 2_865 ?
C1 C1 C2 0(10) 21_565 22_855 ?
C1 C1 C2 0(10) 4_675 2_865 ?
C1 C1 C2 0(10) 22_855 4_675 ?
C1 C1 C2 0(10) 23_775 2_865 ?
C1 C1 C2 0(10) 22_855 23_775 ?
C1 C1 C2 0(10) 21_565 2_865 ?
C1 C1 C2 0(10) 3_745 23_775 ?
C1 C1 C2 0(10) 4_675 23_775 ?
C1 C1 C2 0(10) 23_775 23_775 ?
C2 C1 C2 0(6) 4_675 22_855 ?
C2 C1 C2 69.9(12) 23_775 2_865 ?
C2 C1 C2 47.8(7) 22_855 2_865 ?
C2 C1 C2 47.8(7) 4_675 23_775 ?
C2 C1 C2 47.8(7) 22_855 23_775 ?
C2 C1 C2 47.8(7) 4_675 2_865 ?
C3 C2 C3 0(7) 3_745 4_675 ?
C3 C2 C3 0(7) 4_675 21_565 ?
C3 C2 C3 0(7) 3_745 21_565 ?
F1 C2 C3 140.6(17) 2_865 3_745 ?
F1 C2 C3 140.6(17) 2_865 4_675 ?
F1 C2 C3 140.6(17) 2_865 21_565 ?
F1 C2 C4 95.2(12) 2_865 2_865 ?
F1 C2 C4 95.2(12) 2_865 24_645 ?
F1 C2 C4 95.2(12) 2_865 3_745 ?
F1 C2 C4 95.2(12) 2_865 22_855 ?
C5 C2 C3 119.8(10) 2_865 3_745 ?
C5 C2 C3 119.8(10) 3_745 3_745 ?
C5 C2 C3 119.8(10) 2_865 21_565 ?
C5 C2 C3 119.8(10) 3_745 21_565 ?
C5 C2 C3 119.8(10) 22_855 3_745 ?
C5 C2 C3 119.8(10) 24_645 21_565 ?
C5 C2 C3 119.8(10) 22_855 21_565 ?
C5 C2 C3 119.8(10) 24_645 4_675 ?
C5 C2 C3 119.8(10) 3_745 4_675 ?
C5 C2 C3 119.8(10) 22_855 4_675 ?
C5 C2 C3 119.8(10) 2_865 4_675 ?
C5 C2 C3 119.8(10) 24_645 3_745 ?
C5 C2 F1 74.8(11) 22_855 2_865 ?
C5 C2 F1 74.8(11) 2_865 2_865 ?
C5 C2 F1 74.8(11) 24_645 2_865 ?
C5 C2 F1 74.8(11) 3_745 2_865 ?
C5 C2 C5 0(10) 2_865 22_855 ?
C5 C2 C5 116(2) 22_855 24_645 ?
C5 C2 C5 0(10) 24_645 3_745 ?
C5 C2 C5 116(2) 2_865 3_745 ?
C5 C2 C5 116(2) 22_855 3_745 ?
C5 C2 C5 116(2) 2_865 24_645 ?
C5 C2 C4 75.7(9) 3_745 3_745 ?
C5 C2 C4 75.7(9) 22_855 22_855 ?
C5 C2 C4 161.0(15) 3_745 2_865 ?
C5 C2 C4 161.0(15) 2_865 3_745 ?
C5 C2 C4 161.0(15) 3_745 22_855 ?
C5 C2 C4 161.0(15) 2_865 24_645 ?
C5 C2 C4 161.0(15) 24_645 2_865 ?
C5 C2 C4 161.0(15) 22_855 24_645 ?
C5 C2 C4 161.0(15) 24_645 22_855 ?
C5 C2 C4 75.7(9) 24_645 24_645 ?
C5 C2 C4 75.7(9) 24_645 3_745 ?
C5 C2 C4 75.7(9) 3_745 24_645 ?
C5 C2 C4 75.7(9) 22_855 2_865 ?
C5 C2 C4 161.0(15) 22_855 3_745 ?
C5 C2 C4 75.7(9) 2_865 22_855 ?
C5 C2 C4 75.7(9) 2_865 2_865 ?
C4 C2 C3 58.9(10) 3_745 3_745 ?
C4 C2 C3 58.9(10) 3_745 21_565 ?
C4 C2 C3 58.9(10) 2_865 21_565 ?
C4 C2 C3 58.9(10) 3_745 4_675 ?
C4 C2 C3 58.9(10) 22_855 21_565 ?
C4 C2 C3 58.9(10) 24_645 4_675 ?
C4 C2 C3 58.9(10) 2_865 3_745 ?
C4 C2 C3 58.9(10) 22_855 4_675 ?
C4 C2 C3 58.9(10) 24_645 21_565 ?
C4 C2 C3 58.9(10) 2_865 4_675 ?
C4 C2 C3 58.9(10) 24_645 3_745 ?
C4 C2 C3 58.9(10) 22_855 3_745 ?
C4 C2 C4 0(8) 3_745 24_645 ?
C4 C2 C4 89.5(17) 24_645 2_865 ?
C4 C2 C4 0(8) 22_855 2_865 ?
C4 C2 C4 89.5(17) 24_645 22_855 ?
C4 C2 C4 89.5(17) 3_745 22_855 ?
C4 C2 C4 89.5(17) 3_745 2_865 ?
C3 C3 C3 0(10) 21_565 24_645 ?
C3 C3 C3 0(10) 3_745 24_645 ?
C3 C3 C3 0(10) 4_675 22_855 ?
C3 C3 C3 0(10) 2_865 3_745 ?
C3 C3 C3 0(10) 2_865 22_855 ?
C3 C3 C3 0(10) 22_855 24_645 ?
C3 C3 C3 0(10) 23_775 24_645 ?
C3 C3 C3 0(10) 2_865 4_675 ?
C3 C3 C3 0(10) 23_775 2_865 ?
C3 C3 C3 0(10) 3_745 4_675 ?
C3 C3 C3 0(10) 3_745 22_855 ?
C3 C3 C3 0(10) 23_775 21_565 ?
C3 C3 C3 0(10) 21_565 22_855 ?
C3 C3 C3 0(10) 2_865 21_565 ?
C3 C3 C3 0(10) 2_865 24_645 ?
C3 C3 C3 0(10) 3_745 21_565 ?
C3 C3 C3 0(10) 4_675 24_645 ?
C3 C3 C3 0(10) 4_675 21_565 ?
C3 C3 C3 0(10) 23_775 22_855 ?
C3 C3 C3 0(10) 23_775 3_745 ?
C3 C3 C3 0(10) 23_775 4_675 ?
C3 C3 C4 0(10) 2_865 22_855 ?
C3 C3 C4 0(10) 22_855 21_565 ?
C3 C3 C4 0(10) 21_565 23_775 ?
C3 C3 C4 0(10) 3_745 22_855 ?
C3 C3 C4 0(10) 23_775 22_855 ?
C3 C3 C4 0(10) 4_675 22_855 ?
C3 C3 C4 0(10) 2_865 21_565 ?
C3 C3 C4 0(10) 21_565 22_855 ?
C3 C3 C4 0(10) 22_855 4_675 ?
C3 C3 C4 0(10) 22_855 22_855 ?
C3 C3 C4 0(10) 3_745 23_775 ?
C3 C3 C4 0(10) 24_645 22_855 ?
C3 C3 C4 0(10) 24_645 23_775 ?
C3 C3 C4 0(10) 23_775 2_865 ?
C3 C3 C4 0(10) 4_675 21_565 ?
C3 C3 C4 0(10) 2_865 2_865 ?
C3 C3 C4 0(10) 21_565 4_675 ?
C3 C3 C4 0(10) 3_745 2_865 ?
C3 C3 C4 0(10) 24_645 4_675 ?
C3 C3 C4 0(10) 4_675 2_865 ?
C3 C3 C4 0(10) 2_865 23_775 ?
C3 C3 C4 0(10) 21_565 2_865 ?
C3 C3 C4 0(10) 4_675 23_775 ?
C3 C3 C4 0(10) 22_855 2_865 ?
C3 C3 C4 0(10) 22_855 23_775 ?
C3 C3 C4 0(10) 24_645 2_865 ?
C3 C3 C4 0(10) 23_775 21_565 ?
C3 C3 C4 0(10) 23_775 4_675 ?
C3 C3 C4 0(10) 3_745 21_565 ?
C3 C3 C4 0(10) 2_865 4_675 ?
C3 C3 C4 0(10) 21_565 21_565 ?
C3 C3 C4 0(10) 3_745 4_675 ?
C3 C3 C4 0(10) 24_645 21_565 ?
C3 C3 C4 0(10) 4_675 4_675 ?
C3 C3 C4 0(10) 23_775 23_775 ?
C4 C3 C4 0(10) 22_855 2_865 ?
C4 C3 C4 89.0(2) 23_775 21_565 ?
C4 C3 C4 164.4(17) 2_865 21_565 ?
C4 C3 C4 89.0(2) 22_855 23_775 ?
C4 C3 C4 89.0(2) 2_865 4_675 ?
C4 C3 C4 89.0(2) 2_865 23_775 ?
C4 C3 C4 89.0(2) 4_675 21_565 ?
C4 C3 C4 0(10) 4_675 23_775 ?
C4 C3 C4 89.0(2) 22_855 4_675 ?
C4 C3 C4 164.4(17) 22_855 21_565 ?
C2 F1 C2 0(10) 2_865 24_645 ?
C2 F1 C5 50.9(10) 2_865 . ?
C2 F1 C5 50.9(10) 24_645 . ?
C1 C5 C1 0(9) 3_745 . ?
C1 C5 C1 0(9) . 24_645 ?
C1 C5 C1 0(9) 22_855 23_775 ?
C1 C5 C1 0(9) 3_745 4_675 ?
C1 C5 C1 0(9) 3_745 23_775 ?
C1 C5 C1 0(9) . 4_675 ?
C1 C5 C1 0(9) 22_855 21_565 ?
C1 C5 C1 0(9) 3_745 2_865 ?
C1 C5 C1 0(9) 22_855 24_645 ?
C1 C5 C1 0(9) . 2_865 ?
C1 C5 C1 0(9) 4_675 23_775 ?
C1 C5 C1 0(9) 4_675 2_865 ?
C1 C5 C1 0(9) 24_645 23_775 ?
C1 C5 C1 0(9) 3_745 22_855 ?
C1 C5 C1 0(9) 3_745 24_645 ?
C1 C5 C1 0(9) . 22_855 ?
C1 C5 C1 0(9) 2_865 24_645 ?
C1 C5 C1 0(9) 4_675 22_855 ?
C1 C5 C1 0(9) 21_565 24_645 ?
C1 C5 C1 0(9) 2_865 22_855 ?
C1 C5 C1 0(9) . 23_775 ?
C1 C5 C1 0(9) 3_745 21_565 ?
C1 C5 C1 0(9) 2_865 23_775 ?
C1 C5 C1 0(9) . 21_565 ?
C1 C5 C1 0(9) 21_565 23_775 ?
C1 C5 C1 0(9) 4_675 21_565 ?
C1 C5 C1 0(9) 2_865 21_565 ?
C1 C5 C1 0(9) 4_675 24_645 ?
C1 C5 C4 110.0(14) 3_745 . ?
C1 C5 C4 110.0(14) 22_855 . ?
C1 C5 C4 110.0(14) 24_645 . ?
C1 C5 C4 110.0(14) . . ?
C1 C5 C4 110.0(14) 21_565 . ?
C1 C5 C4 110.0(14) 4_675 . ?
C1 C5 C4 110.0(14) 2_865 . ?
C1 C5 C4 110.0(14) 23_775 . ?
F1 C5 C1 95.3(8) 3_745 24_645 ?
F1 C5 C1 95.3(8) . 22_855 ?
F1 C5 C1 95.3(8) . 21_565 ?
F1 C5 C1 95.3(8) . 24_645 ?
F1 C5 C1 95.3(8) . . ?
F1 C5 C1 95.3(8) 3_745 2_865 ?
F1 C5 C1 95.3(8) . 4_675 ?
F1 C5 C1 95.3(8) . 2_865 ?
F1 C5 C1 95.3(8) 3_745 . ?
F1 C5 C1 95.3(8) 3_745 3_745 ?
F1 C5 C1 95.3(8) 3_745 21_565 ?
F1 C5 C1 95.3(8) . 3_745 ?
F1 C5 C1 95.3(8) 3_745 4_675 ?
F1 C5 C1 95.3(8) 3_745 23_775 ?
F1 C5 C1 95.3(8) . 23_775 ?
F1 C5 C1 95.3(8) 3_745 22_855 ?
F1 C5 F1 156(2) 3_745 . ?
F1 C5 C4 78.3(10) 3_745 . ?
F1 C5 C4 78.3(10) . . ?
C5 C5 C1 0(10) 21_565 4_675 ?
C5 C5 C1 0(10) 21_565 23_775 ?
C5 C5 C1 0(10) 21_565 22_855 ?
C5 C5 C1 0(10) 21_565 3_745 ?
C5 C5 C1 0(10) 21_565 24_645 ?
C5 C5 C1 0(10) 21_565 2_865 ?
C5 C5 C1 0(10) 21_565 . ?
C5 C5 C1 0(10) 21_565 21_565 ?
C5 C5 F1 0(10) 21_565 3_745 ?
C5 C5 F1 0(10) 21_565 . ?
C5 C5 C4 0(10) 21_565 . ?
C3 C4 C3 0(10) 22_855 24_645 ?
C3 C4 C3 0(10) 4_675 3_745 ?
C3 C4 C3 0(10) 24_645 2_865 ?
C3 C4 C3 0(10) 22_855 21_565 ?
C3 C4 C3 0(10) 24_645 21_565 ?
C3 C4 C3 0(10) . 23_775 ?
C3 C4 C3 0(10) 23_775 2_865 ?
C3 C4 C3 0(10) 4_675 2_865 ?
C3 C4 C3 0(10) 24_645 4_675 ?
C3 C4 C3 0(10) 22_855 4_675 ?
C3 C4 C3 0(10) 21_565 4_675 ?
C3 C4 C3 0(10) 23_775 3_745 ?
C3 C4 C3 0(10) 24_645 3_745 ?
C3 C4 C3 0(10) 22_855 2_865 ?
C3 C4 C3 0(10) 24_645 . ?
C3 C4 C3 0(10) 21_565 2_865 ?
C3 C4 C3 0(10) 21_565 . ?
C3 C4 C3 0(10) . 2_865 ?
C3 C4 C3 0(10) 4_675 . ?
C3 C4 C3 0(10) 22_855 3_745 ?
C3 C4 C3 0(10) 22_855 23_775 ?
C3 C4 C3 0(10) 21_565 3_745 ?
C3 C4 C3 0(10) 22_855 . ?
C3 C4 C3 0(10) . 3_745 ?
C3 C4 C3 0(10) 21_565 23_775 ?
C3 C4 C3 0(10) 2_865 3_745 ?
C3 C4 C3 0(10) 4_675 23_775 ?
C3 C4 C3 0(10) 24_645 23_775 ?
C3 C4 C5 100.3(11) 22_855 . ?
C3 C4 C5 37.2(8) 24_645 2_865 ?
C3 C4 C5 100.3(11) 23_775 21_565 ?
C3 C4 C5 100.3(11) 24_645 . ?
C3 C4 C5 37.2(8) 23_775 2_865 ?
C3 C4 C5 100.3(11) 21_565 . ?
C3 C4 C5 100.3(11) 3_745 21_565 ?
C3 C4 C5 100.3(11) 4_675 . ?
C3 C4 C5 37.2(8) 4_675 2_865 ?
C3 C4 C5 100.3(11) . . ?
C3 C4 C5 37.2(8) 3_745 2_865 ?
C3 C4 C5 100.3(11) 23_775 . ?
C3 C4 C5 100.3(11) 2_865 21_565 ?
C3 C4 C5 100.3(11) 2_865 . ?
C3 C4 C5 37.2(8) 22_855 2_865 ?
C3 C4 C5 100.3(11) 3_745 . ?
C3 C4 C5 37.2(8) 21_565 2_865 ?
C3 C4 C5 100.3(11) 24_645 21_565 ?
C3 C4 C5 37.2(8) . 2_865 ?
C3 C4 C5 100.3(11) 21_565 21_565 ?
C3 C4 C5 37.2(8) 2_865 2_865 ?
C3 C4 C5 100.3(11) 4_675 21_565 ?
C3 C4 C5 100.3(11) . 21_565 ?
C3 C4 C5 100.3(11) 22_855 21_565 ?
C5 C4 C5 0.0(12) . 21_565 ?
C5 C4 C5 63.1(8) . 2_865 ?
C5 C4 C5 63.1(8) 21_565 2_865 ?
C4 C4 C3 0(10) 21_565 . ?
C4 C4 C3 0(10) 21_565 23_775 ?
C4 C4 C3 0(10) 21_565 4_675 ?
C4 C4 C3 0(10) 21_565 3_745 ?
C4 C4 C3 0(10) 21_565 22_855 ?
C4 C4 C3 0(10) 21_565 2_865 ?
C4 C4 C3 0(10) 21_565 24_645 ?
C4 C4 C3 0(10) 21_565 21_565 ?
C4 C4 C5 0(10) 21_565 2_865 ?
C4 C4 C5 0(10) 21_565 . ?
C4 C4 C5 0(10) 21_565 21_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C5 C1 0(100) . . . 2_865 ?
N1 C1 C5 C1 0(100) . . . 24_645 ?
N1 C1 C5 C1 0(100) . . . 22_855 ?
N1 C1 C5 C1 0(100) . . . 21_565 ?
N1 C1 C5 C1 0(100) . . . 23_775 ?
N1 C1 C5 C1 0(100) . . . 3_745 ?
N1 C1 C5 C1 0(100) . . . 4_675 ?
N1 C1 C5 F1 100.6(11) . . . . ?
N1 C1 C5 F1 -100.6(11) . . . 3_745 ?
N1 C1 C5 C5 0(100) . . . 21_565 ?
N1 C1 C5 C4 180.000(5) . . . . ?
C1 N1 C1 C1 0.0 4_675 . . 3_745 ?
C1 N1 C1 C1 0.0 2_865 . . 23_775 ?
C1 N1 C1 C1 0.0 3_745 . . 24_645 ?
C1 N1 C1 C1 0.0 21_565 . . 22_855 ?
C1 N1 C1 C1 0.0 21_565 . . 24_645 ?
C1 N1 C1 C1 0.0 24_645 . . 22_855 ?
C1 N1 C1 C1 0.0 3_745 . . 22_855 ?
C1 N1 C1 C1 0.0 24_645 . . 4_675 ?
C1 N1 C1 C1 0.0 3_745 . . 23_775 ?
C1 N1 C1 C1 0.0 23_775 . . 4_675 ?
C1 N1 C1 C1 0.0 2_865 . . 24_645 ?
C1 N1 C1 C1 0.0 21_565 . . 3_745 ?
C1 N1 C1 C1 0.0 24_645 . . 21_565 ?
C1 N1 C1 C1 0.0 3_745 . . 4_675 ?
C1 N1 C1 C1 0.0 2_865 . . 3_745 ?
C1 N1 C1 C1 0.0 22_855 . . 2_865 ?
C1 N1 C1 C1 0.0 4_675 . . 23_775 ?
C1 N1 C1 C1 0.0 21_565 . . 2_865 ?
C1 N1 C1 C1 0.0 22_855 . . 24_645 ?
C1 N1 C1 C1 0.0 24_645 . . 2_865 ?
C1 N1 C1 C1 0.0 23_775 . . 24_645 ?
C1 N1 C1 C1 0.0 23_775 . . 2_865 ?
C1 N1 C1 C1 0.0 4_675 . . 24_645 ?
C1 N1 C1 C1 0.0 4_675 . . 2_865 ?
C1 N1 C1 C1 0.0 22_855 . . 21_565 ?
C1 N1 C1 C1 0.0 23_775 . . 22_855 ?
C1 N1 C1 C1 0.0 23_775 . . 21_565 ?
C1 N1 C1 C1 0.0 3_745 . . 21_565 ?
C1 N1 C1 C1 0.0 4_675 . . 21_565 ?
C1 N1 C1 C1 0.0 24_645 . . 3_745 ?
C1 N1 C1 C1 0.0 23_775 . . 3_745 ?
C1 N1 C1 C1 0.0 2_865 . . 22_855 ?
C1 N1 C1 C1 0.0 2_865 . . 4_675 ?
C1 N1 C1 C1 0.0 4_675 . . 22_855 ?
C1 N1 C1 C1 0.0 22_855 . . 3_745 ?
C1 N1 C1 C1 0.0 24_645 . . 23_775 ?
C1 N1 C1 C1 0.0 3_745 . . 2_865 ?
C1 N1 C1 C1 0.0 22_855 . . 4_675 ?
C1 N1 C1 C1 0.0 22_855 . . 23_775 ?
C1 N1 C1 C1 0.0 21_565 . . 4_675 ?
C1 N1 C1 C1 0.0 21_565 . . 23_775 ?
C1 N1 C1 C1 0.0 2_865 . . 21_565 ?
C1 N1 C1 C2 0(100) 2_865 . . 22_855 ?
C1 N1 C1 C2 0(100) 3_745 . . 2_865 ?
C1 N1 C1 C2 0(100) 21_565 . . 22_855 ?
C1 N1 C1 C2 0(100) 4_675 . . 22_855 ?
C1 N1 C1 C2 0(100) 2_865 . . 4_675 ?
C1 N1 C1 C2 0(100) 3_745 . . 22_855 ?
C1 N1 C1 C2 0(100) 2_865 . . 2_865 ?
C1 N1 C1 C2 0(100) 22_855 . . 23_775 ?
C1 N1 C1 C2 0(100) 24_645 . . 4_675 ?
C1 N1 C1 C2 0(100) 21_565 . . 23_775 ?
C1 N1 C1 C2 0(100) 3_745 . . 4_675 ?
C1 N1 C1 C2 0(100) 24_645 . . 23_775 ?
C1 N1 C1 C2 0(100) 23_775 . . 22_855 ?
C1 N1 C1 C2 0(100) 23_775 . . 23_775 ?
C1 N1 C1 C2 0(100) 4_675 . . 2_865 ?
C1 N1 C1 C2 0(100) 22_855 . . 4_675 ?
C1 N1 C1 C2 0(100) 21_565 . . 4_675 ?
C1 N1 C1 C2 0(100) 4_675 . . 23_775 ?
C1 N1 C1 C2 0(100) 23_775 . . 4_675 ?
C1 N1 C1 C2 0(100) 3_745 . . 23_775 ?
C1 N1 C1 C2 0(100) 4_675 . . 4_675 ?
C1 N1 C1 C2 0(100) 22_855 . . 2_865 ?
C1 N1 C1 C2 0(100) 22_855 . . 22_855 ?
C1 N1 C1 C2 0(100) 21_565 . . 2_865 ?
C1 N1 C1 C2 0(100) 24_645 . . 22_855 ?
C1 N1 C1 C2 0(100) 24_645 . . 2_865 ?
C1 N1 C1 C2 0(100) 23_775 . . 2_865 ?
C1 N1 C1 C2 0(100) 2_865 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 4_675 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 2_865 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 22_855 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 22_855 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 24_645 ?
C1 C1 C5 C1 0.0(17) 2_865 . . 22_855 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 22_855 ?
C1 C1 C5 C1 0.0(17) 4_675 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 21_565 . . 22_855 ?
C1 C1 C5 C1 0.0(17) 24_645 . . 23_775 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 3_745 ?
C1 C1 C5 C1 0.0(17) 22_855 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 3_745 . . 21_565 ?
C1 C1 C5 C1 0.0(17) 23_775 . . 22_855 ?
C1 C1 C5 F1 0.0(12) 4_675 . . 3_745 ?
C1 C1 C5 F1 0(2) 2_865 . . . ?
C1 C1 C5 F1 0.0(12) 22_855 . . 3_745 ?
C1 C1 C5 F1 0.0(12) 2_865 . . 3_745 ?
C1 C1 C5 F1 0(2) 24_645 . . . ?
C1 C1 C5 F1 0.0(12) 23_775 . . 3_745 ?
C1 C1 C5 F1 0(2) 4_675 . . . ?
C1 C1 C5 F1 0.0(12) 24_645 . . 3_745 ?
C1 C1 C5 F1 0(2) 23_775 . . . ?
C1 C1 C5 F1 0.0(12) 21_565 . . 3_745 ?
C1 C1 C5 F1 0(2) 21_565 . . . ?
C1 C1 C5 F1 0(2) 22_855 . . . ?
C1 C1 C5 F1 0(2) 3_745 . . . ?
C1 C1 C5 F1 0.0(12) 3_745 . . 3_745 ?
C1 C1 C5 C5 0.0 2_865 . . 21_565 ?
C1 C1 C5 C5 0.0 22_855 . . 21_565 ?
C1 C1 C5 C5 0.0 21_565 . . 21_565 ?
C1 C1 C5 C5 0.0 23_775 . . 21_565 ?
C1 C1 C5 C5 0.0 3_745 . . 21_565 ?
C1 C1 C5 C5 0.0 24_645 . . 21_565 ?
C1 C1 C5 C5 0.0 4_675 . . 21_565 ?
C1 C1 C5 C4 0.0(17) 4_675 . . . ?
C1 C1 C5 C4 0.0(17) 21_565 . . . ?
C1 C1 C5 C4 0.0(17) 24_645 . . . ?
C1 C1 C5 C4 0.0(17) 2_865 . . . ?
C1 C1 C5 C4 0.0(17) 3_745 . . . ?
C1 C1 C5 C4 0.0(17) 23_775 . . . ?
C1 C1 C5 C4 0.0(17) 22_855 . . . ?
C1 C5 C4 C3 0.000(9) 2_865 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 23_775 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 23_775 . . 2_865 ?
C1 C5 C4 C3 0.000(9) . . . . ?
C1 C5 C4 C3 0.000(9) 24_645 . . 21_565 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 21_565 ?
C1 C5 C4 C3 0.000(9) 21_565 . . . ?
C1 C5 C4 C3 0.000(9) 23_775 . . 4_675 ?
C1 C5 C4 C3 0.000(9) . . . 22_855 ?
C1 C5 C4 C3 0.000(9) 2_865 . . . ?
C1 C5 C4 C3 0.000(9) 4_675 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 2_865 . . 22_855 ?
C1 C5 C4 C3 0.000(9) . . . 3_745 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 23_775 . . 21_565 ?
C1 C5 C4 C3 0.000(9) 2_865 . . 21_565 ?
C1 C5 C4 C3 0.000(9) . . . 4_675 ?
C1 C5 C4 C3 0.000(9) 24_645 . . . ?
C1 C5 C4 C3 0.000(9) 2_865 . . 4_675 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 4_675 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 4_675 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 4_675 ?
C1 C5 C4 C3 0.000(9) 23_775 . . . ?
C1 C5 C4 C3 0.000(9) 22_855 . . 4_675 ?
C1 C5 C4 C3 0.000(9) . . . 23_775 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 4_675 ?
C1 C5 C4 C3 0.000(9) 2_865 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 3_745 . . . ?
C1 C5 C4 C3 0.000(9) 21_565 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 4_675 . . . ?
C1 C5 C4 C3 0.000(9) 23_775 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 22_855 . . . ?
C1 C5 C4 C3 0.000(9) . . . 2_865 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 2_865 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 23_775 . . 22_855 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 23_775 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 23_775 ?
C1 C5 C4 C3 0.000(9) . . . 24_645 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 2_865 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 2_865 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 23_775 . . 24_645 ?
C1 C5 C4 C3 0.000(9) 22_855 . . 3_745 ?
C1 C5 C4 C3 0.000(9) 3_745 . . 21_565 ?
C1 C5 C4 C3 0.000(9) 24_645 . . 3_745 ?
C1 C5 C4 C3 0.000(9) . . . 21_565 ?
C1 C5 C4 C3 0.000(9) 4_675 . . 21_565 ?
C1 C5 C4 C3 0.000(9) 21_565 . . 21_565 ?
C1 C5 C4 C5 0.000(12) 23_775 . . 2_865 ?
C1 C5 C4 C5 0(100) 23_775 . . 21_565 ?
C1 C5 C4 C5 0.000(12) 2_865 . . 2_865 ?
C1 C5 C4 C5 0.000(12) 24_645 . . 2_865 ?
C1 C5 C4 C5 0.000(12) . . . 2_865 ?
C1 C5 C4 C5 0(100) 3_745 . . 21_565 ?
C1 C5 C4 C5 0.000(12) 21_565 . . 2_865 ?
C1 C5 C4 C5 0(100) . . . 21_565 ?
C1 C5 C4 C5 0.000(12) 3_745 . . 2_865 ?
C1 C5 C4 C5 0(100) 4_675 . . 21_565 ?
C1 C5 C4 C5 0.000(12) 4_675 . . 2_865 ?
C1 C5 C4 C5 0(100) 22_855 . . 21_565 ?
C1 C5 C4 C5 0.000(12) 22_855 . . 2_865 ?
C1 C5 C4 C5 0(100) 21_565 . . 21_565 ?
C1 C5 C4 C5 0(100) 24_645 . . 21_565 ?
C1 C5 C4 C5 0(100) 2_865 . . 21_565 ?
C1 C5 C4 C4 0(100) 22_855 . . 21_565 ?
C1 C5 C4 C4 0(100) 23_775 . . 21_565 ?
C1 C5 C4 C4 0(100) 2_865 . . 21_565 ?
C1 C5 C4 C4 0(100) 21_565 . . 21_565 ?
C1 C5 C4 C4 0(100) 4_675 . . 21_565 ?
C1 C5 C4 C4 0(100) 3_745 . . 21_565 ?
C1 C5 C4 C4 0(100) 24_645 . . 21_565 ?
C1 C5 C4 C4 0(100) . . . 21_565 ?
C2 C1 C5 C1 0(100) 4_675 . . 2_865 ?
C2 C1 C5 C1 0(100) 2_865 . . 24_645 ?
C2 C1 C5 C1 0(100) 4_675 . . 4_675 ?
C2 C1 C5 C1 0(100) 22_855 . . 2_865 ?
C2 C1 C5 C1 0(100) 4_675 . . 23_775 ?
C2 C1 C5 C1 0(100) 23_775 . . 2_865 ?
C2 C1 C5 C1 0(100) 22_855 . . 24_645 ?
C2 C1 C5 C1 0(100) 2_865 . . 2_865 ?
C2 C1 C5 C1 0(100) 23_775 . . 3_745 ?
C2 C1 C5 C1 0(100) 4_675 . . 22_855 ?
C2 C1 C5 C1 0(100) 23_775 . . 23_775 ?
C2 C1 C5 C1 0(100) 22_855 . . 22_855 ?
C2 C1 C5 C1 0(100) 23_775 . . 4_675 ?
C2 C1 C5 C1 0(100) 23_775 . . 22_855 ?
C2 C1 C5 C1 0(100) 23_775 . . 24_645 ?
C2 C1 C5 C1 0(100) 2_865 . . 22_855 ?
C2 C1 C5 C1 0(100) 22_855 . . 3_745 ?
C2 C1 C5 C1 0(100) 4_675 . . 21_565 ?
C2 C1 C5 C1 0(100) 2_865 . . 3_745 ?
C2 C1 C5 C1 0(100) 22_855 . . 21_565 ?
C2 C1 C5 C1 0(100) 22_855 . . 23_775 ?
C2 C1 C5 C1 0(100) 2_865 . . 4_675 ?
C2 C1 C5 C1 0(100) 2_865 . . 23_775 ?
C2 C1 C5 C1 0(100) 2_865 . . 21_565 ?
C2 C1 C5 C1 0(100) 22_855 . . 4_675 ?
C2 C1 C5 C1 0(100) 4_675 . . 3_745 ?
C2 C1 C5 C1 0(100) 4_675 . . 24_645 ?
C2 C1 C5 C1 0(100) 23_775 . . 21_565 ?
C2 C1 C5 F1 -45.5(10) 2_865 . . . ?
C2 C1 C5 F1 -113.4(17) 4_675 . . . ?
C2 C1 C5 F1 -103.4(12) 23_775 . . . ?
C2 C1 C5 F1 45.5(10) 22_855 . . 3_745 ?
C2 C1 C5 F1 -113.4(17) 22_855 . . . ?
C2 C1 C5 F1 113.4(17) 2_865 . . 3_745 ?
C2 C1 C5 F1 45.5(10) 4_675 . . 3_745 ?
C2 C1 C5 F1 55.5(11) 23_775 . . 3_745 ?
C2 C1 C5 C5 0(11) 22_855 . . 21_565 ?
C2 C1 C5 C5 0(10) 2_865 . . 21_565 ?
C2 C1 C5 C5 0(10) 23_775 . . 21_565 ?
C2 C1 C5 C5 0(11) 4_675 . . 21_565 ?
C2 C1 C5 C4 -34.0(8) 4_675 . . . ?
C2 C1 C5 C4 -34.0(8) 22_855 . . . ?
C2 C1 C5 C4 34.0(8) 2_865 . . . ?
C2 C1 C5 C4 -23.9(4) 23_775 . . . ?
C2 F1 C5 C1 51.6(11) 24_645 . . 24_645 ?
C2 F1 C5 C1 51.6(11) 24_645 . . 4_675 ?
C2 F1 C5 C1 51.6(11) 24_645 . . 21_565 ?
C2 F1 C5 C1 51.6(11) 2_865 . . . ?
C2 F1 C5 C1 51.6(11) 24_645 . . 2_865 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 23_775 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 4_675 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 22_855 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 2_865 ?
C2 F1 C5 C1 51.6(11) 24_645 . . 23_775 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 3_745 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 24_645 ?
C2 F1 C5 C1 51.6(11) 24_645 . . 3_745 ?
C2 F1 C5 C1 51.6(11) 24_645 . . 22_855 ?
C2 F1 C5 C1 51.6(11) 2_865 . . 21_565 ?
C2 F1 C5 C1 51.6(11) 24_645 . . . ?
C2 F1 C5 F1 -65(4) 24_645 . . 3_745 ?
C2 F1 C5 F1 -65(4) 2_865 . . 3_745 ?
C2 F1 C5 C5 0.0(19) 24_645 . . 21_565 ?
C2 F1 C5 C5 0.0(19) 2_865 . . 21_565 ?
C2 F1 C5 C4 -57.7(12) 24_645 . . . ?
C2 F1 C5 C4 -57.7(12) 2_865 . . . ?
C3 C3 C4 C3 0.0(12) 21_565 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 21_565 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 21_565 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 24_645 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 21_565 ?
C3 C3 C4 C3 0.0(12) 21_565 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 21_565 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 4_675 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 21_565 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 21_565 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 23_775 ?
C3 C3 C4 C3 0.0(12) 23_775 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 21_565 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 22_855 . . 21_565 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 3_745 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 2_865 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 3_745 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 22_855 ?
C3 C3 C4 C3 0.0(12) 4_675 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 21_565 . . 2_865 ?
C3 C3 C4 C3 0.0(12) 24_645 . . 21_565 ?
C3 C3 C4 C5 0(100) 24_645 . . 21_565 ?
C3 C3 C4 C5 0(100) 2_865 . . 21_565 ?
C3 C3 C4 C5 0(100) 21_565 . . . ?
C3 C3 C4 C5 0(100) 23_775 . . 2_865 ?
C3 C3 C4 C5 0(100) 3_745 . . . ?
C3 C3 C4 C5 0(100) 2_865 . . 2_865 ?
C3 C3 C4 C5 0(100) 22_855 . . 21_565 ?
C3 C3 C4 C5 0(100) 3_745 . . 2_865 ?
C3 C3 C4 C5 0(100) 4_675 . . 21_565 ?
C3 C3 C4 C5 0(100) 4_675 . . 2_865 ?
C3 C3 C4 C5 0(100) 4_675 . . . ?
C3 C3 C4 C5 0(100) 21_565 . . 2_865 ?
C3 C3 C4 C5 0(100) 22_855 . . . ?
C3 C3 C4 C5 0(100) 22_855 . . 2_865 ?
C3 C3 C4 C5 0(100) 23_775 . . 21_565 ?
C3 C3 C4 C5 0(100) 24_645 . . 2_865 ?
C3 C3 C4 C5 0(100) 3_745 . . 21_565 ?
C3 C3 C4 C5 0(100) 23_775 . . . ?
C3 C3 C4 C5 0(100) 21_565 . . 21_565 ?
C3 C3 C4 C5 0(100) 2_865 . . . ?
C3 C3 C4 C5 0(100) 24_645 . . . ?
C3 C3 C4 C4 0.0 22_855 . . 21_565 ?
C3 C3 C4 C4 0.0 4_675 . . 21_565 ?
C3 C3 C4 C4 0.0 3_745 . . 21_565 ?
C3 C3 C4 C4 0.0 23_775 . . 21_565 ?
C3 C3 C4 C4 0.0 21_565 . . 21_565 ?
C3 C3 C4 C4 0.0 2_865 . . 21_565 ?
C3 C3 C4 C4 0.0 24_645 . . 21_565 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . . ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 4_675 ?
F1 C5 C4 C3 91.4(7) . . . 2_865 ?
F1 C5 C4 C3 91.4(7) . . . 21_565 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 2_865 ?
F1 C5 C4 C3 91.4(7) . . . 24_645 ?
F1 C5 C4 C3 91.4(7) . . . 22_855 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 23_775 ?
F1 C5 C4 C3 91.4(7) . . . 4_675 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 21_565 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 24_645 ?
F1 C5 C4 C3 91.4(7) . . . . ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 3_745 ?
F1 C5 C4 C3 91.4(7) . . . 23_775 ?
F1 C5 C4 C3 91.4(7) . . . 3_745 ?
F1 C5 C4 C3 -91.4(7) 3_745 . . 22_855 ?
F1 C5 C4 C5 0(100) 3_745 . . 21_565 ?
F1 C5 C4 C5 -91.4(7) 3_745 . . 2_865 ?
F1 C5 C4 C5 91.4(7) . . . 2_865 ?
F1 C5 C4 C5 0(100) . . . 21_565 ?
F1 C5 C4 C4 0(27) 3_745 . . 21_565 ?
F1 C5 C4 C4 0(27) . . . 21_565 ?
C5 C5 C4 C3 0(33) 21_565 . . 22_855 ?
C5 C5 C4 C3 0(33) 21_565 . . 23_775 ?
C5 C5 C4 C3 0(33) 21_565 . . . ?
C5 C5 C4 C3 0(33) 21_565 . . 21_565 ?
C5 C5 C4 C3 0(33) 21_565 . . 24_645 ?
C5 C5 C4 C3 0(33) 21_565 . . 3_745 ?
C5 C5 C4 C3 0(33) 21_565 . . 2_865 ?
C5 C5 C4 C3 0(33) 21_565 . . 4_675 ?
C5 C5 C4 C5 0(33) 21_565 . . 2_865 ?
C5 C5 C4 C4 0.0 21_565 . . 21_565 ?
C4 C3 C4 C3 0(70) 23_775 . . 23_775 ?
C4 C3 C4 C3 0(100) 22_855 . . 2_865 ?
C4 C3 C4 C3 0(70) 4_675 . . 3_745 ?
C4 C3 C4 C3 0(70) 23_775 . . 4_675 ?
C4 C3 C4 C3 0(70) 4_675 . . 4_675 ?
C4 C3 C4 C3 0(100) 21_565 . . 24_645 ?
C4 C3 C4 C3 0(70) 4_675 . . 2_865 ?
C4 C3 C4 C3 0(100) 22_855 . . 22_855 ?
C4 C3 C4 C3 0(70) 23_775 . . 2_865 ?
C4 C3 C4 C3 0(70) 23_775 . . 21_565 ?
C4 C3 C4 C3 0(100) 21_565 . . 4_675 ?
C4 C3 C4 C3 0(100) 21_565 . . 22_855 ?
C4 C3 C4 C3 0(100) 21_565 . . 23_775 ?
C4 C3 C4 C3 0(70) 23_775 . . 3_745 ?
C4 C3 C4 C3 0(100) 2_865 . . 2_865 ?
C4 C3 C4 C3 0(70) 4_675 . . 21_565 ?
C4 C3 C4 C3 0(100) 2_865 . . 21_565 ?
C4 C3 C4 C3 0(100) 21_565 . . 21_565 ?
C4 C3 C4 C3 0(70) 23_775 . . 24_645 ?
C4 C3 C4 C3 0(100) 21_565 . . 3_745 ?
C4 C3 C4 C3 0(100) 21_565 . . 2_865 ?
C4 C3 C4 C3 0(100) 22_855 . . 24_645 ?
C4 C3 C4 C3 0(70) 4_675 . . 22_855 ?
C4 C3 C4 C3 0(100) 22_855 . . 3_745 ?
C4 C3 C4 C3 0(100) 2_865 . . 4_675 ?
C4 C3 C4 C3 0(100) 2_865 . . 3_745 ?
C4 C3 C4 C3 0(100) 2_865 . . 22_855 ?
C4 C3 C4 C3 0(100) 22_855 . . 23_775 ?
C4 C3 C4 C3 0(100) 2_865 . . 23_775 ?
C4 C3 C4 C3 0(70) 4_675 . . 24_645 ?
C4 C3 C4 C3 0(70) 4_675 . . 23_775 ?
C4 C3 C4 C3 0(100) 22_855 . . 21_565 ?
C4 C3 C4 C3 0(70) 23_775 . . 22_855 ?
C4 C3 C4 C3 0(100) 22_855 . . 4_675 ?
C4 C3 C4 C3 0(100) 2_865 . . 24_645 ?
C4 C3 C4 C5 0.00(4) 2_865 . . 2_865 ?
C4 C3 C4 C5 -82.3(8) 23_775 . . . ?
C4 C3 C4 C5 0.000(14) 22_855 . . 21_565 ?
C4 C3 C4 C5 -82.3(8) 4_675 . . 2_865 ?
C4 C3 C4 C5 0.000(14) 22_855 . . . ?
C4 C3 C4 C5 -82.3(8) 23_775 . . 2_865 ?
C4 C3 C4 C5 -82.3(8) 4_675 . . . ?
C4 C3 C4 C5 0(100) 21_565 . . 2_865 ?
C4 C3 C4 C5 0(100) 21_565 . . . ?
C4 C3 C4 C5 -82.3(8) 4_675 . . 21_565 ?
C4 C3 C4 C5 0.000(14) 2_865 . . . ?
C4 C3 C4 C5 0.00(4) 22_855 . . 2_865 ?
C4 C3 C4 C5 0.000(14) 2_865 . . 21_565 ?
C4 C3 C4 C5 0(100) 21_565 . . 21_565 ?
C4 C3 C4 C5 -82.3(8) 23_775 . . 21_565 ?
C4 C3 C4 C4 0(24) 4_675 . . 21_565 ?
C4 C3 C4 C4 0(100) 22_855 . . 21_565 ?
C4 C3 C4 C4 0(100) 2_865 . . 21_565 ?
C4 C3 C4 C4 0(24) 23_775 . . 21_565 ?

_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 2.860
_oxdiff_exptl_absorpt_empirical_full_min 0.401
# start Validation Reply Form
_vrf_PLAT084_1_423k              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.51 Report
RESPONSE: Because the crystals undergo structural phase transitions at 
high temperatures, the guest molecules are highly disordered, 
resulting in poor data quality.
;
_vrf_PLAT082_1_423k              
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: Because the crystals undergo structural phase transitions at
high temperatures, the guest molecules are highly disordered, 
resulting in poor data quality.
;
_vrf_PLAT242_1_423k              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd1 Check 
RESPONSE: Because the crystals undergo structural phase transitions at 
high temperatures, the guest molecules are highly disordered.
;
_vrf_PLAT260_1_423k              
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.752 Check 
RESPONSE: Because the crystals undergo structural phase transitions at
high temperatures,the guest molecules are highly disordered.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_323k
_database_code_depnum_ccdc_archive 'CCDC 2265825'
loop_
_audit_author_name
_audit_author_address
'Wang Luo'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-05-27 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H11 F N),Cd Cl4'
_chemical_formula_sum            'C10 H22 Cd Cl4 F2 N2'
_chemical_formula_weight         462.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd Cl C H N F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.3356(4)
_cell_length_b                   7.5132(4)
_cell_length_c                   27.2065(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1703.86(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3779
_cell_measurement_temperature    323(1)
_cell_measurement_theta_max      30.9900
_cell_measurement_theta_min      2.8650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.023
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      323(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  78.00   0.50    0.74    --    4.86  13.00 166.00  176
  2  ω    -18.00   8.00   0.50    0.74    --    4.86 -99.00 150.00   52
  3  ω    -13.00  27.00   0.50    0.74    --   -5.64 -99.00 -90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244490000
_diffrn_orient_matrix_UB_12      -0.0903941000
_diffrn_orient_matrix_UB_13      -0.0005757000
_diffrn_orient_matrix_UB_21      0.0802815000
_diffrn_orient_matrix_UB_22      0.0271550000
_diffrn_orient_matrix_UB_23      -0.0043249000
_diffrn_orient_matrix_UB_31      0.0140394000
_diffrn_orient_matrix_UB_32      0.0025442000
_diffrn_orient_matrix_UB_33      0.0257014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1679
_reflns_number_total             2726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.119
_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)+(0.0311P)²+4.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cd1 Cd 0.500000 0.69493(6) 0.750000 0.04269(15) Uani 1 2 d S T P . .
Cl2 Cl 0.43336(13) 0.62062(16) 0.66410(4) 0.0463(3) Uani 1 1 d . . . . .
Cl1 Cl 0.72219(16) 0.92929(16) 0.73373(4) 0.0554(3) Uani 1 1 d . . . . .
N1 N 0.4566(5) 0.1814(6) 0.67210(13) 0.0518(9) Uani 1 1 d . . . . .
H1A H 0.464081 0.299301 0.674267 0.062 Uiso 1 1 calc R U . . .
H1B H 0.521363 0.131349 0.694128 0.062 Uiso 1 1 calc R U . . .
H1C H 0.355884 0.148199 0.677956 0.062 Uiso 1 1 calc R U . . .
F1 F 0.3328(6) 0.0606(7) 0.55509(15) 0.134(2) Uani 1 1 d . . . . .
C1 C 0.5042(6) 0.1233(6) 0.62177(16) 0.0484(10) Uani 1 1 d . . . . .
H1 H 0.502910 -0.006941 0.620000 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4991(7) 0.3145(9) 0.5507(2) 0.0754(17) Uani 1 1 d . . . . .
H4A H 0.499173 0.436178 0.562660 0.091 Uiso 1 1 calc R U . . .
H4B H 0.463611 0.313807 0.516793 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3941(6) 0.2005(8) 0.58158(18) 0.0626(13) Uani 1 1 d . . . . .
H5 H 0.307447 0.270931 0.596244 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6703(6) 0.1913(9) 0.6088(2) 0.0714(16) Uani 1 1 d . . . . .
H2A H 0.696072 0.296973 0.627719 0.086 Uiso 1 1 calc R U . . .
H2B H 0.750839 0.101095 0.615259 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6627(8) 0.2333(9) 0.5554(2) 0.0803(18) Uani 1 1 d . . . . .
H3A H 0.672220 0.126500 0.535537 0.096 Uiso 1 1 calc R U . . .
H3B H 0.745875 0.316837 0.545943 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.4660(10) 3_656 ?
Cd1 Cl2 2.4661(10) . ?
Cd1 Cl1 3.0890(12) 8_755 ?
Cd1 Cl1 2.5936(12) 3_656 ?
Cd1 Cl1 2.5935(12) . ?
Cd1 Cl1 3.0890(12) 6_557 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.491(6) . ?
F1 C5 1.373(7) . ?
C1 H1 0.9800 . ?
C1 C5 1.541(7) . ?
C1 C2 1.518(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.484(7) . ?
C4 C3 1.499(9) . ?
C5 H5 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.489(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
Cl2 Cd1 Cl2 153.83(6) 3_656 . ?
Cl2 Cd1 Cl1 98.89(4) . 3_656 ?
Cl2 Cd1 Cl1 79.67(4) 3_656 8_755 ?
Cl2 Cd1 Cl1 98.89(4) 3_656 . ?
Cl2 Cd1 Cl1 79.67(4) . 6_557 ?
Cl2 Cd1 Cl1 98.79(4) . . ?
Cl2 Cd1 Cl1 83.50(4) . 8_755 ?
Cl2 Cd1 Cl1 98.79(4) 3_656 3_656 ?
Cl2 Cd1 Cl1 83.50(4) 3_656 6_557 ?
Cl1 Cd1 Cl1 83.041(10) 3_656 6_557 ?
Cl1 Cd1 Cl1 176.81(5) . 6_557 ?
Cl1 Cd1 Cl1 176.81(5) 3_656 8_755 ?
Cl1 Cd1 Cl1 99.50(5) 6_557 8_755 ?
Cl1 Cd1 Cl1 94.48(6) . 3_656 ?
Cl1 Cd1 Cl1 83.041(9) . 8_755 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1 109.5 . . ?
N1 C1 C5 112.5(4) . . ?
N1 C1 C2 111.0(4) . . ?
C5 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C2 C1 C5 104.6(4) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C5 C4 C3 104.7(5) . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
F1 C5 C1 107.8(5) . . ?
F1 C5 C4 111.4(5) . . ?
F1 C5 H5 110.7 . . ?
C1 C5 H5 110.7 . . ?
C4 C5 C1 105.5(4) . . ?
C4 C5 H5 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 C1 105.0(5) . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 C4 101.9(5) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl2 0.89 2.44 3.313(4) 165.6 . yes
N1 H1B Cl1 0.89 2.50 3.362(4) 162.1 1_545 yes
N1 H1C Cl2 0.89 2.45 3.290(4) 157.6 8_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C5 F1 -123.9(5) . . . . ?
N1 C1 C5 C4 117.1(5) . . . . ?
N1 C1 C2 C3 -144.1(5) . . . . ?
C1 C2 C3 C4 39.7(6) . . . . ?
C5 C1 C2 C3 -22.5(6) . . . . ?
C5 C4 C3 C2 -42.2(7) . . . . ?
C2 C1 C5 F1 115.6(5) . . . . ?
C2 C1 C5 C4 -3.5(6) . . . . ?
C3 C4 C5 F1 -88.6(6) . . . . ?
C3 C4 C5 C1 28.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.825
