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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nph2-4f-cn_kb-3(o)_2
_database_code_depnum_ccdc_archive 'CCDC 2125132'
loop_
_audit_author_name
_audit_author_address
'Kazuki Kobayashi'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H14 F4 N2'
_chemical_formula_sum            'C27 H14 F4 N2'
_chemical_formula_weight         442.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H14F4N2
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'
N N 0.0061 0.0033 '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'

_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                   7.1660(3)
_cell_length_b                   21.8984(7)
_cell_length_c                   13.6849(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.476(3)
_cell_angle_gamma                90
_cell_volume                     2129.23(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11420
_cell_measurement_temperature    297
_cell_measurement_theta_max      29.2970
_cell_measurement_theta_min      2.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -6 2 0.3165
1 27 -9 0.0799
-10 1 0 0.2694
0 -27 9 0.1147
0 14 17 0.0784
0 -15 -17 0.0615
4 -25 7 0.1954
-3 12 -16 0.1590
-3 29 3 0.1728
0 -18 15 0.1003
0 18 -16 0.0865
-7 12 13 0.2358
-6 24 -2 0.2116
1 -30 -4 0.0997
6 -21 -9 0.1992
6 -17 -13 0.1886

_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.151
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.6647 -5.9256 1.7884 0.1598 0.7557 0.6352
0.7710 27.1654 -9.1830 0.0972 0.4596 -0.8828
-9.9881 1.3645 -0.2423 -0.1797 -0.8497 -0.4957
-0.3423 -27.1646 9.1734 -0.0893 -0.4222 0.9021
0.2895 13.5134 17.1112 -0.9471 0.3067 0.0951
-0.0018 -15.3099 -16.6039 0.9511 -0.3080 -0.0237
4.0000 -25.0001 7.0000 0.0591 -0.0184 0.9909
-3.0000 11.9999 -16.0000 0.5323 -0.1356 -0.8388
-3.0000 29.0002 3.0000 -0.5497 0.2084 -0.7986
-0.0000 -18.0000 15.0000 -0.4642 -0.2245 0.8297
0.0000 18.0000 -16.0000 0.5100 0.2206 -0.8545
-7.0000 12.0001 13.0000 -0.8667 -0.3687 -0.3007
-6.0000 24.0001 -2.0000 -0.3107 -0.1518 -0.9325
1.0000 -30.0002 -4.0000 0.5731 -0.4025 0.7080
6.0000 -21.0001 -9.0000 0.7777 0.1554 0.5830
6.0000 -17.0001 -13.0000 0.9114 0.2026 0.3821

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.25    2.58    --    5.00  51.00-158.00  100
  2  ω     11.00  61.00   0.25    2.58    --  -11.60  51.00-158.00  200
  3  ω     -6.00  20.00   0.25    2.58    --    5.00  57.00-150.00  104
  4  ω     29.00  87.00   0.25    2.58    --    5.00  38.00  60.00  232
  5  ω    -35.00  -9.00   0.25    2.58    --    5.00  38.00  60.00  104
  6  ω    -41.00  78.00   0.25    2.58    --  -11.60  57.00 120.00  476
  7  ω     53.00  78.00   0.25    2.58    --  -11.60  57.00 -90.00  100
  8  ω    -47.00  19.00   0.25    2.58    --  -11.60  57.00 -90.00  264
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0174082000
_diffrn_orient_matrix_UB_12      -0.0124123000
_diffrn_orient_matrix_UB_13      -0.0458389000
_diffrn_orient_matrix_UB_21      0.0871338000
_diffrn_orient_matrix_UB_22      0.0157897000
_diffrn_orient_matrix_UB_23      0.0039790000
_diffrn_orient_matrix_UB_31      0.0455536000
_diffrn_orient_matrix_UB_32      -0.0253937000
_diffrn_orient_matrix_UB_33      0.0248391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3638
_reflns_number_total             4858
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0076(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.084
_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)+(0.0476P)²+0.1953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K),
 C00N(H00N), C00O(H00O), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X)
;
_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
F001 F 1.26180(13) 0.84191(4) 0.41351(6) 0.0796(3) Uani 1 1 d . . . . .
F002 F 0.93339(13) 0.78305(4) 0.40618(6) 0.0816(3) Uani 1 1 d . . . . .
F003 F 1.22376(13) 0.89859(5) 0.74045(6) 0.0864(3) Uani 1 1 d . . . . .
F004 F 0.90357(13) 0.83642(5) 0.73600(7) 0.0963(3) Uani 1 1 d . . . . .
N005 N -0.05818(14) 0.60894(5) 0.60017(7) 0.0544(3) Uani 1 1 d . . . . .
C006 C 0.09517(16) 0.64645(5) 0.59131(8) 0.0485(3) Uani 1 1 d . . . . .
C007 C -0.17433(16) 0.58494(6) 0.51657(8) 0.0487(3) Uani 1 1 d . . . . .
C008 C 1.24700(16) 0.87324(5) 0.57574(9) 0.0529(3) Uani 1 1 d . . . . .
C009 C 1.16930(18) 0.84234(6) 0.49235(9) 0.0547(3) Uani 1 1 d . . . . .
C00A C 0.90453(17) 0.80945(5) 0.57036(10) 0.0551(3) Uani 1 1 d . . . . .
C00B C 0.17318(17) 0.65122(6) 0.50304(9) 0.0520(3) Uani 1 1 d . . . . .
H00B H 0.117923 0.630287 0.447575 0.062 Uiso 1 1 calc R U . . .
C00C C 0.32993(17) 0.68632(6) 0.49704(9) 0.0554(3) Uani 1 1 d . . . . .
H00C H 0.378672 0.688847 0.437424 0.066 Uiso 1 1 calc R U . . .
C00D C -0.09559(17) 0.58859(5) 0.69551(8) 0.0515(3) Uani 1 1 d . . . . .
C00E C 0.41734(17) 0.71815(5) 0.57819(10) 0.0556(3) Uani 1 1 d . . . . .
C00F C 1.00279(19) 0.81182(6) 0.48911(9) 0.0560(3) Uani 1 1 d . . . . .
C00G C -0.24474(17) 0.62275(6) 0.43953(9) 0.0559(3) Uani 1 1 d . . . . .
H00G H -0.216557 0.664223 0.441976 0.067 Uiso 1 1 calc R U . . .
C00H C -0.21951(17) 0.52348(6) 0.51252(9) 0.0558(3) Uani 1 1 d . . . . .
H00H H -0.172715 0.497701 0.563935 0.067 Uiso 1 1 calc R U . . .
C00I C 0.17927(18) 0.68026(6) 0.67206(9) 0.0559(3) Uani 1 1 d . . . . .
H00I H 0.127455 0.679369 0.730918 0.067 Uiso 1 1 calc R U . . .
C00J C 1.15150(18) 0.87081(6) 0.65718(9) 0.0578(3) Uani 1 1 d . . . . .
C00K C 0.33735(18) 0.71475(6) 0.66554(10) 0.0594(3) Uani 1 1 d . . . . .
H00K H 0.392043 0.736258 0.720533 0.071 Uiso 1 1 calc R U . . .
C00L C 0.98626(18) 0.83937(6) 0.65449(10) 0.0605(3) Uani 1 1 d . . . . .
N00M N 1.56007(19) 0.93145(7) 0.58116(11) 0.0868(4) Uani 1 1 d . . . . .
C00N C -0.33419(19) 0.50049(6) 0.43202(10) 0.0624(3) Uani 1 1 d . . . . .
H00N H -0.365596 0.459257 0.429948 0.075 Uiso 1 1 calc R U . . .
C00O C -0.35697(18) 0.59877(7) 0.35897(9) 0.0619(3) Uani 1 1 d . . . . .
H00O H -0.402421 0.624156 0.306761 0.074 Uiso 1 1 calc R U . . .
C10 C 0.58709(18) 0.75145(6) 0.57327(10) 0.0622(3) Uani 1 1 d . . . . .
C00Q C 1.4216(2) 0.90550(6) 0.57874(10) 0.0627(3) Uani 1 1 d . . . . .
C00R C -0.40214(18) 0.53775(7) 0.35522(10) 0.0632(3) Uani 1 1 d . . . . .
H00R H -0.478277 0.521886 0.300928 0.076 Uiso 1 1 calc R U . . .
C00S C 0.73194(19) 0.77782(6) 0.56938(11) 0.0640(3) Uani 1 1 d . . . . .
C00T C 0.0348(2) 0.55434(6) 0.75457(10) 0.0656(3) Uani 1 1 d . . . . .
H00T H 0.149072 0.544527 0.733175 0.079 Uiso 1 1 calc R U . . .
C00U C -0.2650(2) 0.60221(6) 0.72701(10) 0.0654(3) Uani 1 1 d . . . . .
H00U H -0.354354 0.625005 0.687236 0.078 Uiso 1 1 calc R U . . .
C00V C -0.1721(3) 0.54848(7) 0.87724(11) 0.0802(5) Uani 1 1 d . . . . .
H00V H -0.197796 0.535278 0.938697 0.096 Uiso 1 1 calc R U . . .
C00W C -0.0038(3) 0.53451(7) 0.84558(11) 0.0779(4) Uani 1 1 d . . . . .
H00W H 0.084882 0.511562 0.885513 0.093 Uiso 1 1 calc R U . . .
C00X C -0.3020(2) 0.58187(8) 0.81818(12) 0.0801(4) Uani 1 1 d . . . . .
H00X H -0.416830 0.591067 0.839448 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
F001 C009 1.3378(14) . ?
F002 C00F 1.3361(14) . ?
F003 C00J 1.3353(14) . ?
F004 C00L 1.3309(15) . ?
N005 C006 1.3898(15) . ?
N005 C007 1.4248(15) . ?
N005 C00D 1.4366(14) . ?
C006 C00B 1.3995(16) . ?
C006 C00I 1.3997(17) . ?
C007 C00G 1.3832(17) . ?
C007 C00H 1.3835(18) . ?
C008 C009 1.3800(17) . ?
C008 C00J 1.3827(17) . ?
C008 C00Q 1.4326(18) . ?
C009 C00F 1.3633(18) . ?
C00A C00F 1.3923(18) . ?
C00A C00L 1.3865(18) . ?
C00A C00S 1.4161(18) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.3723(17) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.3895(18) . ?
C00D C00T 1.3757(18) . ?
C00D C00U 1.3726(18) . ?
C00E C00K 1.3933(19) . ?
C00E C10 1.4273(18) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.3811(17) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.3810(18) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.3740(18) . ?
C00J C00L 1.3661(19) . ?
C00K H00K 0.9300 . ?
N00M C00Q 1.1404(17) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.3690(19) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.374(2) . ?
C10 C00S 1.1950(18) . ?
C00R H00R 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00W 1.381(2) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.383(2) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.368(2) . ?
C00V C00X 1.363(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 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
C006 N005 C007 122.27(9) . . ?
C006 N005 C00D 120.37(10) . . ?
C007 N005 C00D 117.15(9) . . ?
N005 C006 C00B 121.91(10) . . ?
N005 C006 C00I 120.53(10) . . ?
C00B C006 C00I 117.55(11) . . ?
C00G C007 N005 120.54(11) . . ?
C00G C007 C00H 119.44(11) . . ?
C00H C007 N005 120.01(11) . . ?
C009 C008 C00J 117.32(11) . . ?
C009 C008 C00Q 121.49(11) . . ?
C00J C008 C00Q 121.18(11) . . ?
F001 C009 C008 118.78(11) . . ?
F001 C009 C00F 119.58(11) . . ?
C00F C009 C008 121.64(11) . . ?
C00F C00A C00S 122.85(12) . . ?
C00L C00A C00F 116.28(11) . . ?
C00L C00A C00S 120.87(12) . . ?
C006 C00B H00B 119.5 . . ?
C00C C00B C006 121.03(11) . . ?
C00C C00B H00B 119.5 . . ?
C00B C00C H00C 119.3 . . ?
C00B C00C C00E 121.37(11) . . ?
C00E C00C H00C 119.3 . . ?
C00T C00D N005 120.66(11) . . ?
C00U C00D N005 119.67(11) . . ?
C00U C00D C00T 119.65(11) . . ?
C00C C00E C00K 117.77(11) . . ?
C00C C00E C10 121.13(12) . . ?
C00K C00E C10 121.07(12) . . ?
F002 C00F C009 119.10(12) . . ?
F002 C00F C00A 119.32(12) . . ?
C009 C00F C00A 121.58(11) . . ?
C007 C00G H00G 120.1 . . ?
C00O C00G C007 119.84(12) . . ?
C00O C00G H00G 120.1 . . ?
C007 C00H H00H 120.0 . . ?
C00N C00H C007 119.90(12) . . ?
C00N C00H H00H 120.0 . . ?
C006 C00I H00I 119.6 . . ?
C00K C00I C006 120.90(12) . . ?
C00K C00I H00I 119.6 . . ?
F003 C00J C008 119.52(11) . . ?
F003 C00J C00L 119.42(12) . . ?
C00L C00J C008 121.05(11) . . ?
C00E C00K H00K 119.3 . . ?
C00I C00K C00E 121.31(12) . . ?
C00I C00K H00K 119.3 . . ?
F004 C00L C00A 119.14(12) . . ?
F004 C00L C00J 118.74(12) . . ?
C00J C00L C00A 122.11(12) . . ?
C00H C00N H00N 119.7 . . ?
C00R C00N C00H 120.69(13) . . ?
C00R C00N H00N 119.7 . . ?
C00G C00O H00O 119.7 . . ?
C00R C00O C00G 120.62(12) . . ?
C00R C00O H00O 119.7 . . ?
C00S C10 C00E 178.16(14) . . ?
N00M C00Q C008 179.66(17) . . ?
C00N C00R C00O 119.50(12) . . ?
C00N C00R H00R 120.2 . . ?
C00O C00R H00R 120.2 . . ?
C10 C00S C00A 176.91(16) . . ?
C00D C00T H00T 120.0 . . ?
C00D C00T C00W 120.06(14) . . ?
C00W C00T H00T 120.0 . . ?
C00D C00U H00U 120.2 . . ?
C00D C00U C00X 119.65(14) . . ?
C00X C00U H00U 120.2 . . ?
C00W C00V H00V 120.2 . . ?
C00X C00V H00V 120.2 . . ?
C00X C00V C00W 119.60(13) . . ?
C00T C00W H00W 119.9 . . ?
C00V C00W C00T 120.25(15) . . ?
C00V C00W H00W 119.9 . . ?
C00U C00X H00X 119.6 . . ?
C00V C00X C00U 120.77(14) . . ?
C00V C00X H00X 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C009 C00F F002 -1.37(18) . . . . ?
F001 C009 C00F C00A 178.01(11) . . . . ?
F003 C00J C00L F004 -1.2(2) . . . . ?
F003 C00J C00L C00A -179.81(12) . . . . ?
N005 C006 C00B C00C -176.96(11) . . . . ?
N005 C006 C00I C00K 176.29(11) . . . . ?
N005 C007 C00G C00O 179.94(11) . . . . ?
N005 C007 C00H C00N 179.13(11) . . . . ?
N005 C00D C00T C00W -179.28(13) . . . . ?
N005 C00D C00U C00X 179.06(13) . . . . ?
C006 N005 C007 C00G -49.03(16) . . . . ?
C006 N005 C007 C00H 131.78(12) . . . . ?
C006 N005 C00D C00T -60.22(16) . . . . ?
C006 N005 C00D C00U 121.37(13) . . . . ?
C006 C00B C00C C00E 0.25(19) . . . . ?
C006 C00I C00K C00E 1.14(19) . . . . ?
C007 N005 C006 C00B -15.82(17) . . . . ?
C007 N005 C006 C00I 165.26(11) . . . . ?
C007 N005 C00D C00T 114.63(13) . . . . ?
C007 N005 C00D C00U -63.78(15) . . . . ?
C007 C00G C00O C00R 1.07(19) . . . . ?
C007 C00H C00N C00R 0.84(19) . . . . ?
C008 C009 C00F F002 179.51(11) . . . . ?
C008 C009 C00F C00A -1.10(19) . . . . ?
C008 C00J C00L F004 177.40(12) . . . . ?
C008 C00J C00L C00A -1.2(2) . . . . ?
C009 C008 C00J F003 178.18(12) . . . . ?
C009 C008 C00J C00L -0.44(19) . . . . ?
C00B C006 C00I C00K -2.68(18) . . . . ?
C00B C00C C00E C00K -1.83(18) . . . . ?
C00B C00C C00E C10 175.99(12) . . . . ?
C00C C00E C00K C00I 1.13(18) . . . . ?
C00D N005 C006 C00B 158.76(11) . . . . ?
C00D N005 C006 C00I -20.16(17) . . . . ?
C00D N005 C007 C00G 136.22(12) . . . . ?
C00D N005 C007 C00H -42.97(15) . . . . ?
C00D C00T C00W C00V 0.4(2) . . . . ?
C00D C00U C00X C00V 0.1(2) . . . . ?
C00F C00A C00L F004 -176.94(12) . . . . ?
C00F C00A C00L C00J 1.63(19) . . . . ?
C00G C007 C00H C00N -0.07(17) . . . . ?
C00G C00O C00R C00N -0.3(2) . . . . ?
C00H C007 C00G C00O -0.87(18) . . . . ?
C00H C00N C00R C00O -0.6(2) . . . . ?
C00I C006 C00B C00C 1.99(18) . . . . ?
C00J C008 C009 F001 -177.55(11) . . . . ?
C00J C008 C009 C00F 1.57(18) . . . . ?
C00L C00A C00F F002 178.88(11) . . . . ?
C00L C00A C00F C009 -0.50(18) . . . . ?
C10 C00E C00K C00I -176.68(12) . . . . ?
C00Q C008 C009 F001 1.17(18) . . . . ?
C00Q C008 C009 C00F -179.71(12) . . . . ?
C00Q C008 C00J F003 -0.54(19) . . . . ?
C00Q C008 C00J C00L -179.17(12) . . . . ?
C00S C00A C00F F002 -0.23(18) . . . . ?
C00S C00A C00F C009 -179.61(12) . . . . ?
C00S C00A C00L F004 2.19(19) . . . . ?
C00S C00A C00L C00J -179.24(13) . . . . ?
C00T C00D C00U C00X 0.6(2) . . . . ?
C00U C00D C00T C00W -0.9(2) . . . . ?
C00W C00V C00X C00U -0.6(2) . . . . ?
C00X C00V C00W C00T 0.3(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 1.708
_oxdiff_exptl_absorpt_empirical_full_min 0.442
####################################################################### 
# 
# 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_nph2-4f-cf_kb-2(y)
_database_code_depnum_ccdc_archive 'CCDC 2125133'
loop_
_audit_author_name
_audit_author_address
'Kazuki Kobayashi'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H14 F4 N2'
_chemical_formula_sum            'C27 H14 F4 N2'
_chemical_formula_weight         442.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H14F4N2
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'
N N 0.0061 0.0033 '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'

_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                   9.8311(3)
_cell_length_b                   10.2683(3)
_cell_length_c                   22.2426(5)
_cell_angle_alpha                95.086(2)
_cell_angle_beta                 100.768(2)
_cell_angle_gamma                95.042(2)
_cell_volume                     2184.59(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14614
_cell_measurement_temperature    297
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      2.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -9 8 0.2722
-14 1 6 0.3333
-11 10 1 0.2760
9 10 -8 0.2260
8 -13 1 0.2875
-14 0 7 0.3331
-1 1 -30 0.0270
14 0 -4 0.3555
0 -1 30 0.0660
10 9 3 0.2112
-10 -8 -2 0.2402

_exptl_crystal_size_max          0.647
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.1461 -8.8656 8.0930 -0.2549 0.5684 0.7823
-13.8528 0.8127 6.2116 0.0170 -0.0414 0.9990
-10.8671 9.9321 1.3916 0.2760 -0.6206 0.7340
9.3551 9.7526 -8.0531 0.2796 -0.6239 -0.7298
7.7112 -12.6659 1.1167 -0.3546 0.7959 -0.4908
-13.8139 0.1625 6.9680 -0.0176 -0.0062 0.9998
-0.9516 0.5478 -30.2438 0.9492 0.3095 0.0561
13.7770 -0.2216 -3.5446 -0.0878 -0.0281 -0.9957
0.4993 -0.5429 30.4932 -0.9505 -0.3099 -0.0234
10.0000 9.0000 3.0000 -0.0807 -0.7015 -0.7689
-10.0000 -8.0000 -2.0000 0.0669 0.6228 0.7640

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  31.00   0.25    3.09    --    5.00  76.00 -90.00  104
  2  ω     38.00  64.00   0.25    3.09    --    5.00  57.00 -90.00  104
  3  ω    -10.00  25.00   0.25    3.09    --    5.00  57.00-150.00  140
  4  ω    -39.00   9.00   0.25    3.09    --  -11.60  57.00 120.00  192
  5  ω    -53.00  -9.00   0.25    3.09    --  -11.60  76.00-150.00  176
  6  ω     53.00  78.00   0.25    3.09    --  -11.60  57.00 120.00  100
  7  ω    -47.00  68.00   0.25    3.09    --  -11.60  57.00  60.00  460
  8  ω    -53.00  37.00   0.25    3.09    --  -11.60  76.00 -30.00  360
  9  ω   -101.00  72.00   0.25    3.09    --  -11.60  19.00-120.00  692
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139849000
_diffrn_orient_matrix_UB_12      0.0167823000
_diffrn_orient_matrix_UB_13      -0.0306425000
_diffrn_orient_matrix_UB_21      -0.0060254000
_diffrn_orient_matrix_UB_22      -0.0674971000
_diffrn_orient_matrix_UB_23      -0.0112661000
_diffrn_orient_matrix_UB_31      -0.0722767000
_diffrn_orient_matrix_UB_32      -0.0052289000
_diffrn_orient_matrix_UB_33      0.0003237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6486
_reflns_number_total             9988
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.063
_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)+(0.0607P)²+0.2049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00M(H00M), C00T(H00T), C011(H011),
 C013(H013), C016(H016), C018(H018), C01A(H01A), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U)
;
_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
F001 F 0.28747(10) 0.75980(12) 0.58181(5) 0.0964(3) Uani 1 1 d . . . . .
F002 F 0.37750(10) 0.76404(13) 0.47497(4) 0.1003(4) Uani 1 1 d . . . . .
F003 F 0.06984(10) 0.65488(12) 0.35994(4) 0.0926(3) Uani 1 1 d . . . . .
F004 F 0.80744(10) 0.97411(13) 0.58163(5) 0.1033(4) Uani 1 1 d . . . . .
F005 F 0.71907(12) 0.96335(14) 0.68780(4) 0.1103(4) Uani 1 1 d . . . . .
F7 F -0.39131(12) 0.46703(13) 0.33656(6) 0.1129(4) Uani 1 1 d . . . . .
F6 F 0.08120(11) 0.70752(15) 0.48015(5) 0.1139(4) Uani 1 1 d . . . . .
F8 F -0.37815(13) 0.51748(13) 0.45746(6) 0.1127(4) Uani 1 1 d . . . . .
N009 N 0.86762(12) 0.85732(14) 0.19674(5) 0.0679(3) Uani 1 1 d . . . . .
N00A N -0.15389(14) 0.67156(15) 0.84278(5) 0.0736(4) Uani 1 1 d . . . . .
C00B C 0.50077(15) 0.86173(14) 0.63667(6) 0.0590(3) Uani 1 1 d . . . . .
C00C C 0.72780(14) 0.87320(14) 0.36427(6) 0.0571(3) Uani 1 1 d . . . . .
C00D C 0.82196(14) 0.86200(14) 0.25259(6) 0.0568(3) Uani 1 1 d . . . . .
C00E C 0.59510(14) 0.86870(14) 0.52540(6) 0.0557(3) Uani 1 1 d . . . . .
C00F C 1.01208(14) 0.85882(15) 0.19408(6) 0.0595(3) Uani 1 1 d . . . . .
C00G C 0.68788(14) 0.80829(16) 0.25534(6) 0.0618(4) Uani 1 1 d . . . . .
H00G H 0.629002 0.767816 0.219665 0.074 Uiso 1 1 calc R U . . .
C00H C 0.86177(15) 0.92579(15) 0.36163(6) 0.0626(4) Uani 1 1 d . . . . .
H00H H 0.920851 0.965470 0.397409 0.075 Uiso 1 1 calc R U . . .
C00I C 0.90818(15) 0.91988(15) 0.30668(6) 0.0617(4) Uani 1 1 d . . . . .
H00I H 0.998221 0.955087 0.305933 0.074 Uiso 1 1 calc R U . . .
C00J C 0.41681(15) 0.81071(15) 0.58173(6) 0.0619(4) Uani 1 1 d . . . . .
C00K C 0.46276(15) 0.81349(15) 0.52735(6) 0.0617(4) Uani 1 1 d . . . . .
C00L C -0.15964(17) 0.55776(15) 0.34606(6) 0.0629(4) Uani 1 1 d . . . . .
C00M C 0.64222(15) 0.81455(16) 0.30986(6) 0.0617(4) Uani 1 1 d . . . . .
H00M H 0.552297 0.778945 0.310575 0.074 Uiso 1 1 calc R U . . .
C19 C 0.64210(15) 0.87305(15) 0.46890(6) 0.0617(4) Uani 1 1 d . . . . .
C00O C -0.14555(17) 0.66834(16) 0.78081(6) 0.0658(4) Uani 1 1 d . . . . .
C00P C 0.63351(16) 0.91529(16) 0.63536(6) 0.0673(4) Uani 1 1 d . . . . .
C00Q C -0.04118(16) 0.62003(16) 0.38355(6) 0.0643(4) Uani 1 1 d . . . . .
C00R C 0.67865(15) 0.91995(16) 0.58103(7) 0.0647(4) Uani 1 1 d . . . . .
C00S C -0.14642(18) 0.61218(16) 0.47263(6) 0.0662(4) Uani 1 1 d . . . . .
C00T C 1.07132(17) 0.94794(16) 0.16145(7) 0.0679(4) Uani 1 1 d . . . . .
H00T H 1.018592 1.009266 0.142551 0.081 Uiso 1 1 calc R U . . .
C00U C 0.77049(15) 0.84958(18) 0.13985(6) 0.0677(4) Uani 1 1 d . . . . .
C00V C -0.28225(17) 0.62191(17) 0.85874(6) 0.0701(4) Uani 1 1 d . . . . .
N00W N -0.17185(19) 0.51259(18) 0.22990(7) 0.0975(5) Uani 1 1 d . . . . .
C00X C 0.68123(15) 0.87458(15) 0.42136(6) 0.0603(3) Uani 1 1 d . . . . .
C00Y C -0.03508(16) 0.64694(18) 0.44559(7) 0.0694(4) Uani 1 1 d . . . . .
C00Z C -0.03979(16) 0.70925(18) 0.89234(6) 0.0703(4) Uani 1 1 d . . . . .
C010 C -0.13548(19) 0.66078(17) 0.65540(7) 0.0731(4) Uani 1 1 d . . . . .
C011 C -0.03510(18) 0.73588(17) 0.76140(7) 0.0729(4) Uani 1 1 d . . . . .
H011 H 0.035995 0.784429 0.790328 0.087 Uiso 1 1 calc R U . . .
C012 C -0.27278(18) 0.52469(17) 0.37229(8) 0.0733(4) Uani 1 1 d . . . . .
C013 C -0.0303(2) 0.73138(17) 0.69974(7) 0.0751(4) Uani 1 1 d . . . . .
H013 H 0.044667 0.776338 0.687626 0.090 Uiso 1 1 calc R U . . .
C014 C -0.16679(19) 0.53158(17) 0.28110(7) 0.0737(4) Uani 1 1 d . . . . .
C015 C 0.45088(19) 0.85877(17) 0.69315(7) 0.0739(4) Uani 1 1 d . . . . .
C016 C -0.05836(18) 0.79033(18) 0.94214(7) 0.0743(4) Uani 1 1 d . . . . .
H016 H -0.143625 0.823397 0.941557 0.089 Uiso 1 1 calc R U . . .
C017 C -0.26607(18) 0.55132(17) 0.43407(8) 0.0729(4) Uani 1 1 d . . . . .
C018 C 1.09172(17) 0.76886(18) 0.22185(7) 0.0746(4) Uani 1 1 d . . . . .
H018 H 1.052660 0.707750 0.243915 0.089 Uiso 1 1 calc R U . . .
N019 N 0.4091(2) 0.85642(19) 0.73720(7) 0.1071(6) Uani 1 1 d . . . . .
C01A C -0.25043(19) 0.59724(18) 0.73611(7) 0.0783(5) Uani 1 1 d . . . . .
H01A H -0.324976 0.551132 0.747996 0.094 Uiso 1 1 calc R U . . .
C20 C -0.1382(2) 0.63717(18) 0.53708(7) 0.0788(5) Uani 1 1 d . . . . .
C01C C 1.20925(18) 0.94641(19) 0.15673(8) 0.0788(5) Uani 1 1 d . . . . .
H01C H 1.248621 1.006617 0.134325 0.095 Uiso 1 1 calc R U . . .
C01D C 1.28789(18) 0.8585(2) 0.18425(8) 0.0845(5) Uani 1 1 d . . . . .
H01D H 1.380850 0.858675 0.180991 0.101 Uiso 1 1 calc R U . . .
C01E C -0.2453(2) 0.59428(19) 0.67473(7) 0.0812(5) Uani 1 1 d . . . . .
H01E H -0.316850 0.546743 0.645675 0.097 Uiso 1 1 calc R U . . .
C01F C 1.22981(19) 0.7695(2) 0.21687(9) 0.0854(5) Uani 1 1 d . . . . .
H01F H 1.283587 0.708974 0.235849 0.103 Uiso 1 1 calc R U . . .
C01G C 0.77946(19) 0.7592(2) 0.09183(7) 0.0840(5) Uani 1 1 d . . . . .
H01G H 0.848320 0.702211 0.096190 0.101 Uiso 1 1 calc R U . . .
C01H C -0.1334(2) 0.65135(18) 0.59096(7) 0.0786(5) Uani 1 1 d . . . . .
C01I C 0.66795(19) 0.9336(2) 0.13275(8) 0.0888(5) Uani 1 1 d . . . . .
H01I H 0.662548 0.996167 0.164856 0.107 Uiso 1 1 calc R U . . .
C01J C -0.40033(18) 0.6839(2) 0.84272(8) 0.0810(5) Uani 1 1 d . . . . .
H01J H -0.395701 0.760103 0.823202 0.097 Uiso 1 1 calc R U . . .
C01K C 0.0467(2) 0.8232(2) 0.99261(8) 0.0951(6) Uani 1 1 d . . . . .
H01K H 0.031972 0.878147 1.025807 0.114 Uiso 1 1 calc R U . . .
C01L C -0.5249(2) 0.6339(2) 0.85536(10) 0.0968(6) Uani 1 1 d . . . . .
H01L H -0.604557 0.675724 0.843992 0.116 Uiso 1 1 calc R U . . .
C01M C -0.2879(2) 0.5117(2) 0.88903(8) 0.0891(5) Uani 1 1 d . . . . .
H01M H -0.208141 0.470529 0.901033 0.107 Uiso 1 1 calc R U . . .
C01N C -0.5316(3) 0.5241(3) 0.88432(11) 0.1054(7) Uani 1 1 d . . . . .
H01N H -0.616270 0.490167 0.892569 0.127 Uiso 1 1 calc R U . . .
C01O C 0.5821(3) 0.8361(3) 0.03036(10) 0.1207(9) Uani 1 1 d . . . . .
H01O H 0.518378 0.831408 -0.006573 0.145 Uiso 1 1 calc R U . . .
C01P C 0.6839(3) 0.7536(3) 0.03625(9) 0.1083(8) Uani 1 1 d . . . . .
H01P H 0.689904 0.693471 0.003268 0.130 Uiso 1 1 calc R U . . .
C01Q C -0.4153(3) 0.4623(2) 0.90159(10) 0.1057(7) Uani 1 1 d . . . . .
H01Q H -0.420980 0.387082 0.921789 0.127 Uiso 1 1 calc R U . . .
C01R C 0.0874(2) 0.6625(3) 0.89450(9) 0.1175(8) Uani 1 1 d . . . . .
H01R H 0.102887 0.607709 0.861416 0.141 Uiso 1 1 calc R U . . .
C01S C 0.5730(2) 0.9243(3) 0.07763(11) 0.1138(8) Uani 1 1 d . . . . .
H01S H 0.502507 0.979519 0.073221 0.137 Uiso 1 1 calc R U . . .
C01T C 0.1721(2) 0.7762(3) 0.99449(9) 0.1292(10) Uani 1 1 d . . . . .
H01T H 0.243189 0.798263 1.028818 0.155 Uiso 1 1 calc R U . . .
C01U C 0.1923(3) 0.6964(4) 0.94544(11) 0.1525(13) Uani 1 1 d . . . . .
H01U H 0.278119 0.664232 0.946322 0.183 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
F001 C00J 1.3320(17) . ?
F002 C00K 1.3316(16) . ?
F003 C00Q 1.3318(17) . ?
F004 C00R 1.3346(17) . ?
F005 C00P 1.3303(17) . ?
F7 C012 1.3377(19) . ?
F6 C00Y 1.3216(19) . ?
F8 C017 1.3358(18) . ?
N009 C00D 1.3959(16) . ?
N009 C00F 1.4313(18) . ?
N009 C00U 1.4271(18) . ?
N00A C00O 1.3937(17) . ?
N00A C00V 1.437(2) . ?
N00A C00Z 1.418(2) . ?
C00B C00J 1.372(2) . ?
C00B C00P 1.377(2) . ?
C00B C015 1.4332(19) . ?
C00C C00H 1.393(2) . ?
C00C C00M 1.392(2) . ?
C00C C00X 1.4275(18) . ?
C00D C00G 1.398(2) . ?
C00D C00I 1.387(2) . ?
C00E C00K 1.383(2) . ?
C00E C19 1.4206(18) . ?
C00E C00R 1.383(2) . ?
C00F C00T 1.373(2) . ?
C00F C018 1.377(2) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.3678(18) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.3804(19) . ?
C00I H00I 0.9300 . ?
C00J C00K 1.3697(19) . ?
C00L C00Q 1.368(2) . ?
C00L C012 1.380(2) . ?
C00L C014 1.433(2) . ?
C00M H00M 0.9300 . ?
C19 C00X 1.1916(19) . ?
C00O C011 1.394(2) . ?
C00O C01A 1.393(2) . ?
C00P C00R 1.366(2) . ?
C00Q C00Y 1.372(2) . ?
C00S C00Y 1.379(2) . ?
C00S C017 1.381(2) . ?
C00S C20 1.420(2) . ?
C00T H00T 0.9300 . ?
C00T C01C 1.381(2) . ?
C00U C01G 1.373(2) . ?
C00U C01I 1.379(2) . ?
C00V C01J 1.376(2) . ?
C00V C01M 1.369(2) . ?
N00W C014 1.1294(19) . ?
C00Z C016 1.376(2) . ?
C00Z C01R 1.372(2) . ?
C010 C013 1.389(3) . ?
C010 C01E 1.383(3) . ?
C010 C01H 1.432(2) . ?
C011 H011 0.9300 . ?
C011 C013 1.378(2) . ?
C012 C017 1.365(2) . ?
C013 H013 0.9300 . ?
C015 N019 1.1321(19) . ?
C016 H016 0.9300 . ?
C016 C01K 1.371(2) . ?
C018 H018 0.9300 . ?
C018 C01F 1.382(2) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.373(2) . ?
C20 C01H 1.186(2) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.353(3) . ?
C01D H01D 0.9300 . ?
C01D C01F 1.367(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01P 1.399(3) . ?
C01I H01I 0.9300 . ?
C01I C01S 1.385(3) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.373(3) . ?
C01K H01K 0.9300 . ?
C01K C01T 1.358(3) . ?
C01L H01L 0.9300 . ?
C01L C01N 1.350(3) . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.396(3) . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.365(3) . ?
C01O H01O 0.9300 . ?
C01O C01P 1.362(4) . ?
C01O C01S 1.347(4) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01U 1.378(3) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01U 1.361(3) . ?
C01U H01U 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
C00D N009 C00F 121.76(11) . . ?
C00D N009 C00U 120.68(11) . . ?
C00U N009 C00F 117.55(10) . . ?
C00O N00A C00V 118.89(13) . . ?
C00O N00A C00Z 124.44(13) . . ?
C00Z N00A C00V 116.39(11) . . ?
C00J C00B C00P 117.68(12) . . ?
C00J C00B C015 120.65(14) . . ?
C00P C00B C015 121.67(14) . . ?
C00H C00C C00X 121.15(13) . . ?
C00M C00C C00H 117.98(12) . . ?
C00M C00C C00X 120.83(13) . . ?
N009 C00D C00G 120.71(12) . . ?
C00I C00D N009 120.97(13) . . ?
C00I C00D C00G 118.32(12) . . ?
C00K C00E C19 121.48(13) . . ?
C00R C00E C00K 116.66(12) . . ?
C00R C00E C19 121.86(13) . . ?
C00T C00F N009 119.71(14) . . ?
C00T C00F C018 119.26(14) . . ?
C018 C00F N009 120.99(14) . . ?
C00D C00G H00G 119.6 . . ?
C00M C00G C00D 120.79(13) . . ?
C00M C00G H00G 119.6 . . ?
C00C C00H H00H 119.5 . . ?
C00I C00H C00C 120.97(13) . . ?
C00I C00H H00H 119.5 . . ?
C00D C00I H00I 119.7 . . ?
C00H C00I C00D 120.70(13) . . ?
C00H C00I H00I 119.7 . . ?
F001 C00J C00B 118.72(12) . . ?
F001 C00J C00K 119.96(13) . . ?
C00K C00J C00B 121.31(13) . . ?
F002 C00K C00E 119.08(12) . . ?
F002 C00K C00J 119.41(13) . . ?
C00J C00K C00E 121.49(13) . . ?
C00Q C00L C012 118.14(13) . . ?
C00Q C00L C014 120.65(14) . . ?
C012 C00L C014 121.18(15) . . ?
C00C C00M H00M 119.4 . . ?
C00G C00M C00C 121.23(13) . . ?
C00G C00M H00M 119.4 . . ?
C00X C19 C00E 178.96(17) . . ?
C011 C00O N00A 121.99(14) . . ?
C01A C00O N00A 119.97(14) . . ?
C01A C00O C011 118.03(13) . . ?
F005 C00P C00B 119.50(13) . . ?
F005 C00P C00R 119.47(14) . . ?
C00R C00P C00B 121.02(13) . . ?
F003 C00Q C00L 120.02(12) . . ?
F003 C00Q C00Y 119.33(15) . . ?
C00L C00Q C00Y 120.65(14) . . ?
F004 C00R C00E 118.97(13) . . ?
F004 C00R C00P 119.21(13) . . ?
C00P C00R C00E 121.81(14) . . ?
C00Y C00S C017 116.86(13) . . ?
C00Y C00S C20 121.55(16) . . ?
C017 C00S C20 121.58(15) . . ?
C00F C00T H00T 120.0 . . ?
C00F C00T C01C 119.94(16) . . ?
C01C C00T H00T 120.0 . . ?
C01G C00U N009 120.10(15) . . ?
C01G C00U C01I 119.75(16) . . ?
C01I C00U N009 120.14(15) . . ?
C01J C00V N00A 120.02(15) . . ?
C01M C00V N00A 120.08(16) . . ?
C01M C00V C01J 119.88(17) . . ?
C19 C00X C00C 178.69(16) . . ?
F6 C00Y C00Q 118.73(15) . . ?
F6 C00Y C00S 119.43(13) . . ?
C00Q C00Y C00S 121.84(15) . . ?
C016 C00Z N00A 119.11(14) . . ?
C01R C00Z N00A 122.76(15) . . ?
C01R C00Z C016 118.04(16) . . ?
C013 C010 C01H 122.92(17) . . ?
C01E C010 C013 118.24(14) . . ?
C01E C010 C01H 118.82(17) . . ?
C00O C011 H011 119.7 . . ?
C013 C011 C00O 120.60(16) . . ?
C013 C011 H011 119.7 . . ?
F7 C012 C00L 119.51(14) . . ?
F7 C012 C017 119.50(15) . . ?
C017 C012 C00L 120.98(15) . . ?
C010 C013 H013 119.5 . . ?
C011 C013 C010 121.06(16) . . ?
C011 C013 H013 119.5 . . ?
N00W C014 C00L 179.1(2) . . ?
N019 C015 C00B 178.8(2) . . ?
C00Z C016 H016 119.4 . . ?
C01K C016 C00Z 121.11(17) . . ?
C01K C016 H016 119.4 . . ?
F8 C017 C00S 119.58(14) . . ?
F8 C017 C012 118.92(16) . . ?
C012 C017 C00S 121.50(15) . . ?
C00F C018 H018 120.1 . . ?
C00F C018 C01F 119.90(16) . . ?
C01F C018 H018 120.1 . . ?
C00O C01A H01A 119.5 . . ?
C01E C01A C00O 120.93(16) . . ?
C01E C01A H01A 119.5 . . ?
C01H C20 C00S 176.6(2) . . ?
C00T C01C H01C 119.6 . . ?
C01D C01C C00T 120.90(16) . . ?
C01D C01C H01C 119.6 . . ?
C01C C01D H01D 120.2 . . ?
C01C C01D C01F 119.56(16) . . ?
C01F C01D H01D 120.2 . . ?
C010 C01E H01E 119.4 . . ?
C01A C01E C010 121.13(17) . . ?
C01A C01E H01E 119.4 . . ?
C018 C01F H01F 119.8 . . ?
C01D C01F C018 120.45(18) . . ?
C01D C01F H01F 119.8 . . ?
C00U C01G H01G 120.3 . . ?
C00U C01G C01P 119.3(2) . . ?
C01P C01G H01G 120.3 . . ?
C20 C01H C010 175.8(2) . . ?
C00U C01I H01I 120.1 . . ?
C00U C01I C01S 119.8(2) . . ?
C01S C01I H01I 120.1 . . ?
C00V C01J H01J 119.7 . . ?
C01L C01J C00V 120.50(19) . . ?
C01L C01J H01J 119.7 . . ?
C016 C01K H01K 119.7 . . ?
C01T C01K C016 120.50(17) . . ?
C01T C01K H01K 119.7 . . ?
C01J C01L H01L 120.1 . . ?
C01N C01L C01J 119.9(2) . . ?
C01N C01L H01L 120.1 . . ?
C00V C01M H01M 120.6 . . ?
C00V C01M C01Q 118.9(2) . . ?
C01Q C01M H01M 120.6 . . ?
C01L C01N H01N 119.7 . . ?
C01L C01N C01Q 120.6(2) . . ?
C01Q C01N H01N 119.7 . . ?
C01P C01O H01O 119.8 . . ?
C01S C01O H01O 119.8 . . ?
C01S C01O C01P 120.5(2) . . ?
C01G C01P H01P 119.9 . . ?
C01O C01P C01G 120.1(2) . . ?
C01O C01P H01P 119.9 . . ?
C01M C01Q H01Q 119.9 . . ?
C01N C01Q C01M 120.2(2) . . ?
C01N C01Q H01Q 119.9 . . ?
C00Z C01R H01R 119.8 . . ?
C00Z C01R C01U 120.34(18) . . ?
C01U C01R H01R 119.8 . . ?
C01I C01S H01S 119.7 . . ?
C01O C01S C01I 120.5(2) . . ?
C01O C01S H01S 119.7 . . ?
C01K C01T H01T 120.5 . . ?
C01K C01T C01U 119.1(2) . . ?
C01U C01T H01T 120.5 . . ?
C01R C01U H01U 119.5 . . ?
C01T C01U C01R 120.9(2) . . ?
C01T C01U H01U 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00J C00K F002 -0.5(2) . . . . ?
F001 C00J C00K C00E 178.28(14) . . . . ?
F003 C00Q C00Y F6 0.3(2) . . . . ?
F003 C00Q C00Y C00S -179.46(14) . . . . ?
F005 C00P C00R F004 -0.8(2) . . . . ?
F005 C00P C00R C00E 178.49(14) . . . . ?
F7 C012 C017 F8 0.8(3) . . . . ?
F7 C012 C017 C00S -179.20(15) . . . . ?
N009 C00D C00G C00M -179.00(14) . . . . ?
N009 C00D C00I C00H 179.12(14) . . . . ?
N009 C00F C00T C01C -177.46(14) . . . . ?
N009 C00F C018 C01F 177.82(15) . . . . ?
N009 C00U C01G C01P -179.57(15) . . . . ?
N009 C00U C01I C01S -179.22(17) . . . . ?
N00A C00O C011 C013 -179.62(15) . . . . ?
N00A C00O C01A C01E 179.07(16) . . . . ?
N00A C00V C01J C01L 177.14(16) . . . . ?
N00A C00V C01M C01Q -177.23(16) . . . . ?
N00A C00Z C016 C01K 176.24(17) . . . . ?
N00A C00Z C01R C01U -176.2(3) . . . . ?
C00B C00J C00K F002 -179.36(14) . . . . ?
C00B C00J C00K C00E -0.5(2) . . . . ?
C00B C00P C00R F004 179.18(15) . . . . ?
C00B C00P C00R C00E -1.6(3) . . . . ?
C00C C00H C00I C00D 0.4(2) . . . . ?
C00D N009 C00F C00T -128.39(15) . . . . ?
C00D N009 C00F C018 54.1(2) . . . . ?
C00D N009 C00U C01G -132.38(16) . . . . ?
C00D N009 C00U C01I 48.1(2) . . . . ?
C00D C00G C00M C00C -0.6(2) . . . . ?
C00F N009 C00D C00G -153.57(14) . . . . ?
C00F N009 C00D C00I 26.4(2) . . . . ?
C00F N009 C00U C01G 47.1(2) . . . . ?
C00F N009 C00U C01I -132.44(16) . . . . ?
C00F C00T C01C C01D -0.4(2) . . . . ?
C00F C018 C01F C01D -0.4(3) . . . . ?
C00G C00D C00I C00H -0.9(2) . . . . ?
C00H C00C C00M C00G 0.1(2) . . . . ?
C00I C00D C00G C00M 1.0(2) . . . . ?
C00J C00B C00P F005 -178.64(15) . . . . ?
C00J C00B C00P C00R 1.4(2) . . . . ?
C00K C00E C00R F004 179.87(14) . . . . ?
C00K C00E C00R C00P 0.6(2) . . . . ?
C00L C00Q C00Y F6 -179.84(15) . . . . ?
C00L C00Q C00Y C00S 0.4(3) . . . . ?
C00L C012 C017 F8 -179.97(15) . . . . ?
C00L C012 C017 C00S 0.0(3) . . . . ?
C00M C00C C00H C00I 0.0(2) . . . . ?
C19 C00E C00K F002 -0.4(2) . . . . ?
C19 C00E C00K C00J -179.20(14) . . . . ?
C19 C00E C00R F004 -0.5(2) . . . . ?
C19 C00E C00R C00P -179.77(14) . . . . ?
C00O N00A C00V C01J -65.0(2) . . . . ?
C00O N00A C00V C01M 113.94(18) . . . . ?
C00O N00A C00Z C016 136.82(17) . . . . ?
C00O N00A C00Z C01R -46.9(3) . . . . ?
C00O C011 C013 C010 0.6(3) . . . . ?
C00O C01A C01E C010 0.5(3) . . . . ?
C00P C00B C00J F001 -179.22(14) . . . . ?
C00P C00B C00J C00K -0.4(2) . . . . ?
C00Q C00L C012 F7 178.15(15) . . . . ?
C00Q C00L C012 C017 -1.1(2) . . . . ?
C00R C00E C00K F002 179.26(14) . . . . ?
C00R C00E C00K C00J 0.4(2) . . . . ?
C00T C00F C018 C01F 0.3(2) . . . . ?
C00T C01C C01D C01F 0.4(3) . . . . ?
C00U N009 C00D C00G 25.8(2) . . . . ?
C00U N009 C00D C00I -154.17(15) . . . . ?
C00U N009 C00F C00T 52.2(2) . . . . ?
C00U N009 C00F C018 -125.34(16) . . . . ?
C00U C01G C01P C01O -0.9(3) . . . . ?
C00U C01I C01S C01O -1.6(3) . . . . ?
C00V N00A C00O C011 167.91(15) . . . . ?
C00V N00A C00O C01A -11.4(2) . . . . ?
C00V N00A C00Z C016 -49.3(2) . . . . ?
C00V N00A C00Z C01R 127.0(2) . . . . ?
C00V C01J C01L C01N 0.7(3) . . . . ?
C00V C01M C01Q C01N -0.6(3) . . . . ?
C00X C00C C00H C00I 177.56(14) . . . . ?
C00X C00C C00M C00G -177.46(13) . . . . ?
C00Y C00S C017 F8 -178.82(15) . . . . ?
C00Y C00S C017 C012 1.2(2) . . . . ?
C00Z N00A C00O C011 -18.4(3) . . . . ?
C00Z N00A C00O C01A 162.31(16) . . . . ?
C00Z N00A C00V C01J 120.77(17) . . . . ?
C00Z N00A C00V C01M -60.3(2) . . . . ?
C00Z C016 C01K C01T 0.0(3) . . . . ?
C00Z C01R C01U C01T 0.1(5) . . . . ?
C011 C00O C01A C01E -0.2(3) . . . . ?
C012 C00L C00Q F003 -179.29(14) . . . . ?
C012 C00L C00Q C00Y 0.9(2) . . . . ?
C013 C010 C01E C01A -0.2(3) . . . . ?
C014 C00L C00Q F003 -1.2(2) . . . . ?
C014 C00L C00Q C00Y 178.97(15) . . . . ?
C014 C00L C012 F7 0.1(2) . . . . ?
C014 C00L C012 C017 -179.16(15) . . . . ?
C015 C00B C00J F001 0.8(2) . . . . ?
C015 C00B C00J C00K 179.63(14) . . . . ?
C015 C00B C00P F005 1.3(2) . . . . ?
C015 C00B C00P C00R -178.60(15) . . . . ?
C016 C00Z C01R C01U 0.2(4) . . . . ?
C016 C01K C01T C01U 0.3(4) . . . . ?
C017 C00S C00Y F6 178.82(15) . . . . ?
C017 C00S C00Y C00Q -1.4(2) . . . . ?
C018 C00F C00T C01C 0.1(2) . . . . ?
C01A C00O C011 C013 -0.3(2) . . . . ?
C20 C00S C00Y F6 -1.5(2) . . . . ?
C20 C00S C00Y C00Q 178.30(15) . . . . ?
C20 C00S C017 F8 1.5(2) . . . . ?
C20 C00S C017 C012 -178.50(15) . . . . ?
C01C C01D C01F C018 0.0(3) . . . . ?
C01E C010 C013 C011 -0.3(3) . . . . ?
C01G C00U C01I C01S 1.3(3) . . . . ?
C01H C010 C013 C011 -178.76(15) . . . . ?
C01H C010 C01E C01A 178.26(16) . . . . ?
C01I C00U C01G C01P -0.1(3) . . . . ?
C01J C00V C01M C01Q 1.7(3) . . . . ?
C01J C01L C01N C01Q 0.4(3) . . . . ?
C01K C01T C01U C01R -0.4(5) . . . . ?
C01L C01N C01Q C01M -0.5(3) . . . . ?
C01M C00V C01J C01L -1.8(3) . . . . ?
C01P C01O C01S C01I 0.7(4) . . . . ?
C01R C00Z C016 C01K -0.3(3) . . . . ?
C01S C01O C01P C01G 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.364
####################################################################### 
# 
# 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_nph2-4h-cn_kb5
_database_code_depnum_ccdc_archive 'CCDC 2125131'
loop_
_audit_author_name
_audit_author_address
'Kazuki Kobayashi'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H18N2
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'
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      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                   7.6818(4)
_cell_length_b                   9.1974(3)
_cell_length_c                   15.4502(5)
_cell_angle_alpha                76.568(3)
_cell_angle_beta                 78.786(4)
_cell_angle_gamma                73.558(4)
_cell_volume                     1008.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.7250
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 4 0.1900
0 11 12 0.2295
-11 -1 -6 0.1861
0 -11 -13 0.2327
10 2 12 0.1907
0 0 21 0.1536
-11 -3 -8 0.1920
0 0 -21 0.1253
10 0 10 0.1619
0 -9 11 0.2877
0 12 4 0.2591
0 12 -3 0.2658
1 -12 -3 0.2824
0 7 19 0.2003
0 -7 -19 0.2016
-1 -4 18 0.2043

_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.283
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.2546 -0.4413 4.1194 -0.0278 -0.2671 0.9633
-0.0435 11.2745 12.4400 0.1035 0.9946 0.0066
-10.5398 -1.2046 -6.0665 0.0134 0.1284 -0.9916
-0.2977 -11.3525 -12.6794 -0.1034 -0.9939 -0.0388
9.9079 2.4487 11.9146 -0.1912 0.1105 0.9753
0.3101 -0.1738 21.0010 -0.8464 0.4876 0.2143
-10.6129 -2.6838 -7.7437 0.0003 -0.0006 -1.0000
-0.0525 0.2402 -20.9161 0.8506 -0.4900 -0.1909
10.0000 -0.0000 10.0000 -0.2439 -0.0892 0.9882
-0.0000 -9.0000 11.0000 -0.9223 -0.2860 0.1758
0.0000 12.0000 4.0000 0.4813 0.8333 -0.0701
0.0000 12.0000 -3.0000 0.7620 0.6638 -0.1317
1.0000 -12.0000 -3.0000 -0.5057 -0.8422 0.1690
-0.0000 7.0000 19.0000 -0.3874 0.8897 0.1058
0.0000 -7.0000 -19.0000 0.3874 -0.8897 -0.1058
-1.0000 -4.0000 18.0000 -0.9512 0.2235 0.1035

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  33.00   0.25    0.80    --    5.00  57.00 -60.00  100
  2  ω     10.00  67.00   0.25    0.80    --    5.00  19.00 150.00  228
  3  ω    -60.00 -33.00   0.25    0.80    --    5.00  19.00 150.00  108
  4  ω    -53.00  49.00   0.25    0.80    --  -11.60  76.00-120.00  408
  5  ω    -52.00  47.00   0.25    0.80    --  -11.60  76.00   0.00  396
  6  ω    -53.00  16.00   0.25    0.80    --  -11.60  76.00 120.00  276
  7  ω     48.00  75.00   0.25    0.80    --  -11.60  57.00-180.00  108
  8  ω    -44.00 -18.00   0.25    0.80    --  -11.60  76.00 -90.00  104
  9  ω    -15.00  12.00   0.25    0.80    --  -11.60  76.00 -90.00  108
 10  ω    -44.00   7.00   0.25    0.80    --  -11.60  57.00-180.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0156967000
_diffrn_orient_matrix_UB_12      0.0534758000
_diffrn_orient_matrix_UB_13      -0.0400910000
_diffrn_orient_matrix_UB_21      -0.0331315000
_diffrn_orient_matrix_UB_22      0.0613724000
_diffrn_orient_matrix_UB_23      0.0242140000
_diffrn_orient_matrix_UB_31      0.0900225000
_diffrn_orient_matrix_UB_32      -0.0087778000
_diffrn_orient_matrix_UB_33      0.0088015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3275
_reflns_number_total             4588
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.109
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.089
_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)+(0.0547P)²+0.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00C(H00C), C00D(H00D), C00G(H00G),
 C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
;
_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
N001 N 1.02731(13) 0.56122(11) 0.17123(8) 0.0690(3) Uani 1 1 d . . . . .
C002 C 0.87728(14) 0.51468(13) 0.22531(8) 0.0575(3) Uani 1 1 d . . . . .
C003 C 1.17305(15) 0.45448(14) 0.12820(8) 0.0600(3) Uani 1 1 d . . . . .
C004 C -0.12825(15) 0.12949(14) 0.58522(8) 0.0611(3) Uani 1 1 d . . . . .
C005 C 0.57974(15) 0.41573(14) 0.33636(8) 0.0612(3) Uani 1 1 d . . . . .
C006 C 1.04854(16) 0.71394(14) 0.15947(8) 0.0624(3) Uani 1 1 d . . . . .
C007 C 1.27674(16) 0.32581(14) 0.17748(8) 0.0650(3) Uani 1 1 d . . . . .
H007 H 1.251129 0.305933 0.239833 0.078 Uiso 1 1 calc R U . . .
C008 C 0.83788(16) 0.37856(14) 0.22012(8) 0.0628(3) Uani 1 1 d . . . . .
H008 H 0.911064 0.319165 0.179081 0.075 Uiso 1 1 calc R U . . .
C009 C 0.16374(16) 0.24814(15) 0.49297(8) 0.0633(3) Uani 1 1 d . . . . .
C00A C 0.69292(15) 0.33036(14) 0.27447(8) 0.0626(3) Uani 1 1 d . . . . .
H00A H 0.670104 0.238651 0.269724 0.075 Uiso 1 1 calc R U . . .
N00B N -0.40552(17) 0.02146(16) 0.66496(9) 0.0894(4) Uani 1 1 d . . . . .
C00C C 1.41857(16) 0.22646(15) 0.13434(9) 0.0698(3) Uani 1 1 d . . . . .
H00C H 1.488188 0.139519 0.167705 0.084 Uiso 1 1 calc R U . . .
C00D C 0.76285(17) 0.60152(15) 0.28655(9) 0.0681(3) Uani 1 1 d . . . . .
H00D H 0.784897 0.693655 0.291059 0.082 Uiso 1 1 calc R U . . .
C10 C 0.43245(17) 0.36075(15) 0.39446(9) 0.0675(3) Uani 1 1 d . . . . .
C00F C -0.28129(18) 0.06757(16) 0.63054(9) 0.0696(3) Uani 1 1 d . . . . .
C00G C 1.21300(17) 0.48331(16) 0.03576(9) 0.0701(3) Uani 1 1 d . . . . .
H00G H 1.143732 0.570105 0.002114 0.084 Uiso 1 1 calc R U . . .
C00H C 0.61753(17) 0.55264(15) 0.34046(9) 0.0709(3) Uani 1 1 d . . . . .
H00H H 0.542673 0.612880 0.380709 0.085 Uiso 1 1 calc R U . . .
C00I C 1.20944(17) 0.73492(16) 0.17548(9) 0.0726(4) Uani 1 1 d . . . . .
H00I H 1.299821 0.650401 0.197432 0.087 Uiso 1 1 calc R U . . .
C00J C 0.31410(17) 0.30833(16) 0.44194(9) 0.0702(3) Uani 1 1 d . . . . .
C00K C 1.45737(17) 0.25548(17) 0.04222(10) 0.0745(4) Uani 1 1 d . . . . .
H00K H 1.552710 0.188166 0.013223 0.089 Uiso 1 1 calc R U . . .
C00L C 1.35495(19) 0.38403(18) -0.00672(9) 0.0788(4) Uani 1 1 d . . . . .
H00L H 1.381630 0.404218 -0.069028 0.095 Uiso 1 1 calc R U . . .
C00M C 0.04354(18) 0.06554(17) 0.60911(9) 0.0786(4) Uani 1 1 d . . . . .
H00M H 0.062163 -0.017951 0.656579 0.094 Uiso 1 1 calc R U . . .
C00N C 0.18866(18) 0.12402(17) 0.56335(10) 0.0789(4) Uani 1 1 d . . . . .
H00N H 0.304912 0.079435 0.579994 0.095 Uiso 1 1 calc R U . . .
C00O C 1.2359(2) 0.88212(19) 0.15876(10) 0.0835(4) Uani 1 1 d . . . . .
H00O H 1.345468 0.895886 0.168499 0.100 Uiso 1 1 calc R U . . .
C00P C 0.91471(19) 0.84056(16) 0.12956(11) 0.0827(4) Uani 1 1 d . . . . .
H00P H 0.805072 0.828070 0.119103 0.099 Uiso 1 1 calc R U . . .
C00Q C -0.15484(18) 0.25447(18) 0.51580(9) 0.0809(4) Uani 1 1 d . . . . .
H00Q H -0.271331 0.299002 0.499434 0.097 Uiso 1 1 calc R U . . .
C00R C -0.01027(18) 0.31364(18) 0.47064(10) 0.0823(4) Uani 1 1 d . . . . .
H00R H -0.030000 0.399043 0.424365 0.099 Uiso 1 1 calc R U . . .
C00S C 1.1033(2) 1.00704(18) 0.12820(12) 0.0895(5) Uani 1 1 d . . . . .
H00S H 1.122323 1.105626 0.116463 0.107 Uiso 1 1 calc R U . . .
C00T C 0.9431(2) 0.98642(17) 0.11502(13) 0.0957(5) Uani 1 1 d . . . . .
H00T H 0.850894 1.071898 0.095894 0.115 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
N001 C002 1.3957(14) . ?
N001 C003 1.4320(15) . ?
N001 C006 1.4255(15) . ?
C002 C008 1.3914(16) . ?
C002 C00D 1.3914(17) . ?
C003 C007 1.3779(17) . ?
C003 C00G 1.3798(18) . ?
C004 C00F 1.4388(17) . ?
C004 C00M 1.3686(17) . ?
C004 C00Q 1.3758(18) . ?
C005 C00A 1.3877(17) . ?
C005 C10 1.4351(16) . ?
C005 C00H 1.3875(18) . ?
C006 C00I 1.3792(17) . ?
C006 C00P 1.3725(18) . ?
C007 H007 0.9300 . ?
C007 C00C 1.3796(17) . ?
C008 H008 0.9300 . ?
C008 C00A 1.3728(16) . ?
C009 C00J 1.4378(16) . ?
C009 C00N 1.3794(19) . ?
C009 C00R 1.3768(18) . ?
C00A H00A 0.9300 . ?
N00B C00F 1.1403(15) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.3745(19) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.3750(17) . ?
C10 C00J 1.1922(16) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.3749(19) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00O 1.3836(19) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.370(2) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.3741(18) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.362(2) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.380(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.3714(18) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.356(2) . ?
C00T H00T 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
C002 N001 C003 121.17(9) . . ?
C002 N001 C006 122.23(9) . . ?
C006 N001 C003 116.53(9) . . ?
C008 C002 N001 120.87(10) . . ?
C008 C002 C00D 117.66(10) . . ?
C00D C002 N001 121.47(10) . . ?
C007 C003 N001 121.22(11) . . ?
C007 C003 C00G 119.50(11) . . ?
C00G C003 N001 119.26(12) . . ?
C00M C004 C00F 121.34(11) . . ?
C00M C004 C00Q 119.36(11) . . ?
C00Q C004 C00F 119.30(11) . . ?
C00A C005 C10 120.38(11) . . ?
C00H C005 C00A 117.40(10) . . ?
C00H C005 C10 122.21(11) . . ?
C00I C006 N001 119.38(12) . . ?
C00P C006 N001 121.39(11) . . ?
C00P C006 C00I 119.19(12) . . ?
C003 C007 H007 120.0 . . ?
C003 C007 C00C 119.99(12) . . ?
C00C C007 H007 120.0 . . ?
C002 C008 H008 119.4 . . ?
C00A C008 C002 121.19(11) . . ?
C00A C008 H008 119.4 . . ?
C00N C009 C00J 121.89(12) . . ?
C00R C009 C00J 119.61(12) . . ?
C00R C009 C00N 118.49(11) . . ?
C005 C00A H00A 119.3 . . ?
C008 C00A C005 121.32(11) . . ?
C008 C00A H00A 119.3 . . ?
C007 C00C H00C 119.9 . . ?
C00K C00C C007 120.26(13) . . ?
C00K C00C H00C 119.9 . . ?
C002 C00D H00D 119.6 . . ?
C00H C00D C002 120.74(11) . . ?
C00H C00D H00D 119.6 . . ?
C00J C10 C005 176.94(14) . . ?
N00B C00F C004 178.15(14) . . ?
C003 C00G H00G 119.9 . . ?
C00L C00G C003 120.15(13) . . ?
C00L C00G H00G 119.9 . . ?
C005 C00H H00H 119.2 . . ?
C00D C00H C005 121.68(11) . . ?
C00D C00H H00H 119.2 . . ?
C006 C00I H00I 120.1 . . ?
C006 C00I C00O 119.78(14) . . ?
C00O C00I H00I 120.1 . . ?
C10 C00J C009 175.37(14) . . ?
C00C C00K H00K 120.1 . . ?
C00L C00K C00C 119.71(12) . . ?
C00L C00K H00K 120.1 . . ?
C00G C00L H00L 119.8 . . ?
C00K C00L C00G 120.38(13) . . ?
C00K C00L H00L 119.8 . . ?
C004 C00M H00M 119.8 . . ?
C004 C00M C00N 120.35(12) . . ?
C00N C00M H00M 119.8 . . ?
C009 C00N H00N 119.6 . . ?
C00M C00N C009 120.71(12) . . ?
C00M C00N H00N 119.6 . . ?
C00I C00O H00O 119.7 . . ?
C00S C00O C00I 120.66(13) . . ?
C00S C00O H00O 119.7 . . ?
C006 C00P H00P 120.0 . . ?
C006 C00P C00T 119.91(13) . . ?
C00T C00P H00P 120.0 . . ?
C004 C00Q H00Q 119.9 . . ?
C00R C00Q C004 120.27(12) . . ?
C00R C00Q H00Q 119.9 . . ?
C009 C00R H00R 119.6 . . ?
C00Q C00R C009 120.80(12) . . ?
C00Q C00R H00R 119.6 . . ?
C00O C00S H00S 120.3 . . ?
C00T C00S C00O 119.41(14) . . ?
C00T C00S H00S 120.3 . . ?
C00P C00T H00T 119.5 . . ?
C00S C00T C00P 121.01(15) . . ?
C00S C00T H00T 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C002 C008 C00A 178.57(11) . . . . ?
N001 C002 C00D C00H -178.83(12) . . . . ?
N001 C003 C007 C00C -178.77(10) . . . . ?
N001 C003 C00G C00L 178.58(11) . . . . ?
N001 C006 C00I C00O 175.90(11) . . . . ?
N001 C006 C00P C00T -177.07(13) . . . . ?
C002 N001 C003 C007 -60.93(16) . . . . ?
C002 N001 C003 C00G 120.68(13) . . . . ?
C002 N001 C006 C00I 126.86(13) . . . . ?
C002 N001 C006 C00P -55.41(18) . . . . ?
C002 C008 C00A C005 0.27(19) . . . . ?
C002 C00D C00H C005 0.3(2) . . . . ?
C003 N001 C002 C008 -17.79(18) . . . . ?
C003 N001 C002 C00D 161.75(12) . . . . ?
C003 N001 C006 C00I -50.07(16) . . . . ?
C003 N001 C006 C00P 127.66(14) . . . . ?
C003 C007 C00C C00K 0.18(19) . . . . ?
C003 C00G C00L C00K 0.3(2) . . . . ?
C004 C00M C00N C009 0.2(2) . . . . ?
C004 C00Q C00R C009 0.9(2) . . . . ?
C006 N001 C002 C008 165.42(12) . . . . ?
C006 N001 C002 C00D -15.03(18) . . . . ?
C006 N001 C003 C007 116.03(13) . . . . ?
C006 N001 C003 C00G -62.36(15) . . . . ?
C006 C00I C00O C00S 1.2(2) . . . . ?
C006 C00P C00T C00S 1.3(3) . . . . ?
C007 C003 C00G C00L 0.17(18) . . . . ?
C007 C00C C00K C00L 0.3(2) . . . . ?
C008 C002 C00D C00H 0.73(19) . . . . ?
C00A C005 C00H C00D -0.98(19) . . . . ?
C00C C00K C00L C00G -0.5(2) . . . . ?
C00D C002 C008 C00A -1.00(18) . . . . ?
C10 C005 C00A C008 -178.05(11) . . . . ?
C10 C005 C00H C00D 177.76(12) . . . . ?
C00F C004 C00M C00N 178.27(13) . . . . ?
C00F C004 C00Q C00R -178.85(14) . . . . ?
C00G C003 C007 C00C -0.39(18) . . . . ?
C00H C005 C00A C008 0.71(18) . . . . ?
C00I C006 C00P C00T 0.7(2) . . . . ?
C00I C00O C00S C00T 0.7(2) . . . . ?
C00J C009 C00N C00M -177.82(13) . . . . ?
C00J C009 C00R C00Q 177.28(14) . . . . ?
C00M C004 C00Q C00R 0.4(2) . . . . ?
C00N C009 C00R C00Q -1.6(2) . . . . ?
C00O C00S C00T C00P -1.9(3) . . . . ?
C00P C006 C00I C00O -1.89(19) . . . . ?
C00Q C004 C00M C00N -1.0(2) . . . . ?
C00R C009 C00N C00M 1.1(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 1.326
_oxdiff_exptl_absorpt_empirical_full_min 0.669
