# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_4CF3PIM_1P_T_X-ray
_database_code_depnum_ccdc_archive 'CCDC 2541141'
loop_
_audit_author_name
_audit_author_address
'Parthapratim Munshi'
;Shiv Nadar University
India
;
_audit_update_record             
;
2026-03-25 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
#                  CIF OF 4CF3PIM_1P_T_X-ray                                 #
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
2-(4-(trifluoromethyl)phenyl)-1H-phenanthro[9,10-d]imidazole 
;
_chemical_formula_moiety         'C22 H13 F3 N2'
_chemical_formula_sum            'C22 H13 F3 N2'
_chemical_formula_weight         362.357
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           ' P 4w'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 -Y,+X,1/4+Z
4 +Y,-X,3/4+Z

_cell_length_a                   14.4058(5)
_cell_length_b                   14.4058(5)
_cell_length_c                   15.8555(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3290.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.38

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1489.143
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.089
-1.00 1.00 -1.00 0.100
1.00 -1.00 1.00 0.147
1.00 -1.00 0.00 0.123
-1.00 1.00 0.00 0.073
1.00 1.00 -1.00 0.086
-1.00 -1.00 0.00 0.115
1.00 1.00 0.00 0.071
1.00 -1.00 -1.00 0.147
-1.00 1.00 1.00 0.070
0.00 0.00 1.00 0.093
0.00 0.00 -1.00 0.089
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.186

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            452320
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         53.95
_diffrn_reflns_theta_min         1.91
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker PHOTON-II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_number_gt                36599
_reflns_number_total             40552

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          'Multipole Refinement'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w2 = 1/[s²(Fo²)]'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         35571
_refine_ls_number_parameters     1547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.020
_refine_ls_wR_factor_ref         0.026
_refine_ls_goodness_of_fit_ref   1.4205
_refine_ls_shift/su_max          0.00001
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.033

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_occupancy
_atom_site_symmetry_multiplicity
F(3A) F 1.31974(3) 0.60613 0.08281(19) 0.022 1 4
F(1A) F 1.39393(3) 0.57945(6) 0.19947(19) 0.027 1 4
F(2A) F 1.36518(6) 0.72083(4) 0.1604(2) 0.042 1 4
F(1B) F -0.00110(4) 0.09493(3) 0.44303(19) 0.027 1 4
F(3B) F 0.05835(6) 0.14836(4) 0.32956(19) 0.029 1 4
F(2B) F 0.14544(3) 0.08190(3) 0.42452(19) 0.029 1 4
N(1A) N 0.970576(12) 0.623076(12) 0.42481(19) 0.011 1 4
N(2A) N 0.896480(14) 0.639814(13) 0.30171(19) 0.011 1 4
N(1B) N 0.127043(13) 0.499165(12) 0.66865(19) 0.011 1 4
N(2B) N 0.111318(13) 0.573357(13) 0.54573(19) 0.01 1 4
C(2A) C 0.978880(12) 0.631144(12) 0.33930(19) 0.01 1 4
C(21A) C 1.071832(15) 0.651463(16) 0.20958(19) 0.015 1 4
C(3A) C 0.832637(13) 0.637849(13) 0.36663(19) 0.011 1 4
C(18A) C 1.235709(15) 0.611474(17) 0.29514(19) 0.016 1 4
C(16A) C 1.068541(14) 0.630598(14) 0.29572(19) 0.011 1 4
C(5A) C 0.685839(15) 0.650506(16) 0.28466(19) 0.015 1 4
C(9A) C 0.682955(14) 0.629075(14) 0.43822(19) 0.013 1 4
C(4A) C 0.733202(13) 0.639647(14) 0.36171(19) 0.012 1 4
C(15A) C 0.830288(14) 0.617393(14) 0.52202(19) 0.012 1 4
C(1A) C 0.877476(13) 0.626672(13) 0.44320(19) 0.01 1 4
C(12A) C 0.730832(18) 0.599678(17) 0.67171(19) 0.018 1 4
C(10A) C 0.731689(14) 0.618608(14) 0.51898(19) 0.013 1 4
C(6A) C 0.590111(16) 0.650797(19) 0.28203(19) 0.019 1 4
C(11A) C 0.683856(16) 0.609694(16) 0.59613(19) 0.016 1 4
C(22A) C 1.328590(18) 0.635039(19) 0.16302(19) 0.019 1 4
C(14A) C 0.877232(15) 0.606960(16) 0.59935(19) 0.015 1 4
C(7A) C 0.539604(16) 0.63986(2) 0.35707(19) 0.021 1 4
C(19A) C 1.237957(17) 0.632060(17) 0.20942(19) 0.015 1 4
C(20A) C 1.155876(17) 0.652150(17) 0.16666(19) 0.017 1 4
C(17A) C 1.151635(14) 0.610545(16) 0.33824(19) 0.014 1 4
C(13A) C 0.828028(18) 0.598180(18) 0.67362(19) 0.018 1 4
C(8A) C 0.585109(15) 0.629381(19) 0.43335(19) 0.019 1 4
C(10B) C 0.142765(14) 0.739233(13) 0.76105(19) 0.011 1 4
C(20B) C 0.061016(16) 0.313676(14) 0.41610(19) 0.014 1 4
C(9B) C 0.131925(14) 0.787681(13) 0.68032(19) 0.012 1 4
C(4B) C 0.123823(13) 0.736914(13) 0.60381(19) 0.011 1 4
C(1B) C 0.131573(12) 0.592691(12) 0.68624(19) 0.01 1 4
C(2B) C 0.114606(12) 0.490857(12) 0.58352(19) 0.01 1 4
C(16B) C 0.106150(14) 0.401357(14) 0.54016(19) 0.01 1 4
C(3B) C 0.122712(13) 0.637542(12) 0.60958(19) 0.01 1 4
C(15B) C 0.142985(14) 0.640721(13) 0.76443(19) 0.011 1 4
C(21B) C 0.070448(15) 0.397805(13) 0.45814(19) 0.013 1 4
C(13B) C 0.168429(17) 0.643708(16) 0.91539(19) 0.017 1 4
C(12B) C 0.167945(17) 0.740986(17) 0.91329(19) 0.017 1 4
C(11B) C 0.155566(15) 0.787474(15) 0.83776(19) 0.014 1 4
C(22B) C 0.073462(18) 0.139884(16) 0.41266(19) 0.017 1 4
C(5B) C 0.118197(16) 0.784002(14) 0.52608(19) 0.014 1 4
C(18B) C 0.124368(17) 0.234042(14) 0.53702(19) 0.016 1 4
C(19B) C 0.087820(15) 0.231696(14) 0.45559(19) 0.013 1 4
C(17B) C 0.133302(16) 0.318197(14) 0.57908(19) 0.014 1 4
C(14B) C 0.155876(16) 0.594478(14) 0.84165(19) 0.014 1 4
C(8B) C 0.130982(17) 0.885477(14) 0.67527(19) 0.016 1 4
C(7B) C 0.124267(19) 0.930602(15) 0.59850(19) 0.019 1 4
C(6B) C 0.118724(18) 0.879768(15) 0.52317(19) 0.017 1 4
H(21A) H 1.008329 0.667083 0.176274 0.028 1 4
H(18A) H 1.298712 0.59648 0.328051 0.033 1 4
H(5A) H 0.725074 0.658852 0.226966 0.028 1 4
H(12A) H 0.692358 0.593022 0.729713 0.032 1 4
H(6A) H 0.554051 0.659486 0.222468 0.032 1 4
H(11A) H 0.609517 0.610607 0.596505 0.031 1 4
H(14A) H 0.951901 0.605893 0.600736 0.029 1 4
H(7A) H 0.464587 0.639642 0.355431 0.035 1 4
H(20A) H 1.157642 0.668626 0.099519 0.032 1 4
H(17A) H 1.150251 0.594186 0.405157 0.027 1 4
H(13A) H 0.864468 0.590109 0.733416 0.033 1 4
H(8A) H 0.545207 0.621241 0.490159 0.034 1 4
H(1A) H 1.024168 0.609821 0.466485 0.019 1 4
H(20B) H 0.033016 0.311906 0.352998 0.027 1 4
H(21B) H 0.049879 0.460943 0.427485 0.027 1 4
H(13B) H 0.178529 0.607247 0.975 0.031 1 4
H(12B) H 0.177384 0.779704 0.970986 0.031 1 4
H(11B) H 0.155618 0.861958 0.837685 0.028 1 4
H(5B) H 0.113368 0.744073 0.467401 0.027 1 4
H(18B) H 0.146086 0.16967 0.567856 0.032 1 4
H(17B) H 0.161206 0.319656 0.642422 0.03 1 4
H(14B) H 0.155983 0.519259 0.843514 0.027 1 4
H(8B) H 0.135684 0.925654 0.732397 0.031 1 4
H(7B) H 0.123095 1.005677 0.596773 0.037 1 4
H(6B) H 0.114824 0.916018 0.462504 0.03 1 4
H(1B) H 0.125788 0.446791 0.713691 0.02 1 4


loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_333
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_123
F(3A) 0 0.000175 -0.000031 0 0 0.00003 0 0 -0.00002 0
F(1A) 0 0.000581 0.000024 -0.000119 0 0 0 0 -0.000126 -0.000024
F(2A) -0.000378 0 0.00025 0.000201 0 -0.000455 -0.000213 -0.000073 0.000065
0.000206
F(1B) 0 0 -0.000065 -0.000071 0 0.000062 0.000075 0 0.000047 -0.000044
F(3B) 0.000422 0 -0.000063 -0.000072 -0.000083 0.000157 -0.000094 -0.000033
0.000045 0
F(2B) -0.000106 0 0 -0.00005 0.000027 0.000054 0.000102 -0.000097 0.000118
-0.000072

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_3333
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
F(3A) 0 0.000012 0 0 0.000004 0 0 0 -0.000002 0 0 0 0 0 0
F(1A) 0.000009 0.000081 0.000008 -0.000005 0 0 -0.000001 0 0.000004 -0.00001 0
-0.000014 0 0 0
F(2A) 0 0 0.000006 0 0 0 0 0 0 0 0 0 0 0 0
F(1B) 0.000005 0 0 0 0.000001 0 0 0.000002 0 0 0 0 0 0 0
F(3B) 0.000021 0 0 0 0 0 0 0 0 0 0 0 0 0 0
F(2B) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
F(3A) 7.37(2) 0 0.106(8) 0.070(5) 0.111(9) -0.054(9) 0.017(9) 0.055(9)
0.002(10) 0.000(10) 0.006(6) 0.012(5) 0.048(5) -0.020(5) -0.002(5) 0.032(6)
-0.009(6) 0.010(7) 0.011(7) -0.004(6) -0.003(7) 0.023(7) 0.014(7) -0.013(7)
0.022(7) 0.007(7) 0.9778(18) 1.101887 1.101887 1.101887 1.101887 1.101887
F(1A) 7.27(2) 0 0.059(10) 0.358(12) 0.306(13) -0.091(14) 0.031(12) 0.111(14)
-0.114(12) 0.015(12) -0.031(7) 0.011(6) 0.092(7) -0.109(7) 0.054(6) -0.056(6)
-0.035(6) -0.044(9) -0.019(8) -0.046(9) -0.051(9) 0.005(8) -0.036(8) -0.026(8)
0.002(7) -0.023(7) 0.967(2) 1.1817 1.1817 1.1817 1.1817 1.1817
F(2A) 7.470(15) 0 0.020(12) -0.297(18) 0.044(10) -0.106(12) -0.021(11)
0.070(15) -0.083(14) -0.110(15) 0.073(9) -0.027(7) 0.140(10) 0.032(9) -0.027(9)
-0.080(10) 0.126(11) 0.079(12) 0.013(9) 0.008(13) 0.057(12) 0.052(12) 0.014(12)
0.003(12) -0.009(14) 0.085(13) 0.956625 1.020729 1.020729 1.020729 1.020729
1.020729
F(1B) 7.45(2) 0 -0.025(12) 0.113(11) 0.116(10) -0.115(12) 0.001(11) -0.007(12)
-0.010(12) 0.042(13) -0.002(7) -0.035(6) -0.030(6) 0.031(6) 0.044(6) -0.048(6)
-0.032(6) -0.010(9) 0.019(8) -0.005(8) -0.009(8) 0.019(8) 0.007(8) -0.020(8)
-0.010(8) 0.009(8) 0.9723(19) 1.119399 1.119399 1.119399 1.119399 1.119399
F(3B) 7.41(2) 0 -0.190(10) -0.416(14) 0.051(11) -0.139(13) -0.035(11)
-0.045(14) -0.071(14) 0.070(14) -0.046(7) 0.019(6) 0.089(7) -0.074(7) 0.087(7)
0.099(7) -0.008(7) 0.060(9) 0.042(8) 0.104(9) 0.013(8) -0.030(8) 0.102(9)
0.019(9) -0.059(9) -0.077(9) 0.968(2) 1.169953 1.169953 1.169953 1.169953
1.169953
F(2B) 7.39(2) 0 0.090(12) -0.203(12) 0.033(9) -0.111(11) 0.040(10) -0.029(11)
-0.010(12) -0.053(13) 0.014(7) -0.034(7) 0.073(7) -0.015(7) -0.038(7) -0.055(7)
0.007(8) 0.047(9) -0.010(8) 0.042(9) 0.003(8) 0.018(9) -0.005(9) 0.000(9)
-0.010(9) 0.040(9) 0.975(2) 1.025606 1.025606 1.025606 1.025606 1.025606
N(1A) 5.18(4) 0 0.010(8) -0.011(10) 0.016(10) 0.083(9) -0.001(7) 0.004(8)
-0.021(8) -0.011(7) 0.216(16) 0.001(8) 0.002(8) 0.147(12) 0.022(8) -0.012(7)
0.005(7) 0 0 0 0 0 0 0 0 0 0.995(3) 0.87(2) 0.87(2) 0.87(2) 0.87(2) 0.87(2)
N(2A) 4.98(4) 0 -0.026(7) -0.082(8) -0.055(9) 0.032(8) 0.012(7) 0.036(7)
-0.091(7) -0.006(6) 0.098(9) 0.001(7) -0.019(7) 0.036(7) -0.017(6) -0.009(6)
-0.061(7) 0 0 0 0 0 0 0 0 0 1.000(3) 0.96(3) 0.96(3) 0.96(3) 0.96(3) 0.96(3)
N(1B) 5.18(4) 0 0.012(8) 0.014(9) -0.010(10) 0.070(9) -0.007(7) 0.018(7)
-0.044(8) -0.003(7) 0.211(15) -0.007(7) 0.050(9) 0.159(12) 0.010(7) 0.005(7)
0.004(7) 0 0 0 0 0 0 0 0 0 0.993(3) 0.88(2) 0.88(2) 0.88(2) 0.88(2) 0.88(2)
N(2B) 4.92(4) 0 -0.013(8) -0.078(9) -0.093(10) 0.017(8) 0.002(7) 0.058(7)
-0.095(7) 0.018(6) 0.114(9) 0.011(7) -0.031(7) 0.053(8) 0.000(7) -0.008(6)
-0.048(7) 0 0 0 0 0 0 0 0 0 1.002(3) 0.93(2) 0.93(2) 0.93(2) 0.93(2) 0.93(2)
C(2A) 4.15(5) 0 -0.019(9) -0.054(12) 0.085(12) 0.141(12) 0.005(9) 0.074(10)
-0.153(11) -0.006(8) 0.36(2) -0.001(10) -0.062(12) 0.244(17) -0.016(10)
0.003(9) 0.002(10) 0 0 0 0 0 0 0 0 0 1.008(4) 0.890(19) 0.890(19) 0.890(19)
0.890(19) 0.890(19)
C(21A) 4.48(3) 0 0.007(10) -0.014(13) 0.081(12) 0.144(11) 0.013(9) -0.014(10)
-0.183(10) -0.025(9) 0.292(13) 0.011(11) 0.029(11) 0.165(12) -0.027(11)
-0.002(10) -0.010(10) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(3A) 3.90(5) 0 -0.033(10) 0.074(14) -0.003(12) 0.073(10) 0.027(8) 0.054(10)
-0.147(12) -0.016(9) 0.29(2) -0.001(10) -0.120(14) 0.193(16) -0.018(10)
0.022(10) -0.029(10) 0 0 0 0 0 0 0 0 0 1.020(5) 0.91(2) 0.91(2) 0.91(2) 0.91(2)
0.91(2)
C(18A) 4.36(3) 0 -0.007(10) -0.037(13) -0.026(12) 0.118(11) -0.040(9) 0.017(10)
-0.185(10) -0.001(9) 0.309(13) 0.005(11) -0.012(11) 0.203(12) -0.018(11)
-0.007(10) 0.057(11) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(16A) 3.78(5) 0 0.016(7) 0.037(9) 0.031(8) 0.093(8) 0.004(6) -0.028(7)
-0.108(8) 0.004(7) 0.177(13) -0.008(7) -0.019(7) 0.097(9) 0.007(7) 0.008(7)
0.004(7) 0 0 0 0 0 0 0 0 0 1.025(4) 1.12(3) 1.12(3) 1.12(3) 1.12(3) 1.12(3)
C(5A) 4.29(3) 0 -0.007(11) 0.008(13) 0.050(13) 0.131(11) -0.008(10) -0.003(11)
-0.187(11) 0.009(10) 0.267(13) 0.014(11) 0.016(13) 0.143(12) 0.015(11)
-0.021(11) 0.030(11) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(9A) 3.99(2) 0 -0.061(9) -0.009(11) -0.026(10) 0.107(10) -0.017(8) -0.023(9)
-0.145(8) 0.023(8) 0.228(11) 0.023(9) -0.036(10) 0.159(10) -0.014(9) 0.018(8)
-0.035(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(4A) 3.90(3) 0 0.003(9) 0.020(11) 0.002(11) 0.104(9) 0.006(8) -0.009(9)
-0.154(9) -0.014(8) 0.220(11) 0.008(9) -0.007(10) 0.175(10) -0.020(9) -0.010(9)
0.021(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(15A) 3.98(3) 0 -0.013(9) 0.012(11) 0.005(11) 0.096(9) 0.010(8) -0.038(9)
-0.139(9) 0.008(8) 0.198(11) 0.014(9) -0.012(11) 0.185(10) 0.009(9) 0.003(9)
0.007(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(1A) 3.95(6) 0 0.043(10) 0.056(14) -0.099(14) 0.010(11) 0.004(9) 0.060(10)
-0.176(13) 0.002(9) 0.30(2) 0.029(11) -0.148(15) 0.168(17) 0.020(11) -0.004(10)
-0.039(11) 0 0 0 0 0 0 0 0 0 1.012(5) 0.89(2) 0.89(2) 0.89(2) 0.89(2) 0.89(2)
C(12A) 4.22(3) 0 0.010(11) 0.041(15) 0.009(13) 0.118(11) 0.002(10) 0.007(12)
-0.154(12) -0.009(11) 0.245(13) -0.012(11) 0.046(15) 0.163(13) 0.037(12)
0.017(13) 0.045(13) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(10A) 4.06(3) 0 -0.010(9) -0.023(10) 0.022(11) 0.104(9) -0.015(8) -0.027(9)
-0.173(9) -0.005(8) 0.194(11) 0.007(9) -0.056(11) 0.172(10) 0.014(9) -0.022(9)
0.017(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(6A) 4.32(3) 0 -0.014(12) -0.046(15) 0.016(13) 0.130(12) -0.023(10) 0.007(12)
-0.212(13) 0.002(11) 0.378(14) 0.010(12) 0.004(14) 0.161(12) -0.037(12)
-0.026(13) 0.004(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(11A) 4.34(3) 0 0.020(10) -0.026(14) 0.019(13) 0.081(12) 0.017(10) -0.018(11)
-0.199(11) -0.022(10) 0.295(14) 0.008(12) 0.054(14) 0.185(12) 0.017(12)
-0.009(11) 0.016(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(22A) 4.11(4) 0 0.127(13) -0.077(11) -0.027(10) -0.018(10) -0.036(10) 0.046(9)
0.075(11) -0.069(11) 0.354(18) -0.040(11) -0.036(11) -0.085(12) 0.069(12)
-0.187(13) -0.187(14) 0 0 0 0 0 0 0 0 0 0.981(4) 0.930(18) 0.930(18) 0.930(18)
0.930(18) 0.930(18)
C(14A) 4.19(3) 0 -0.009(11) 0.018(13) 0.012(13) 0.133(11) -0.001(10) 0.008(10)
-0.207(10) 0.009(9) 0.309(14) -0.006(12) 0.013(13) 0.183(12) -0.031(11)
0.006(11) 0.007(11) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(7A) 4.11(3) 0 0.061(11) 0.008(16) 0.059(13) 0.138(12) -0.014(11) -0.024(12)
-0.163(12) 0.020(11) 0.301(14) -0.027(12) 0.048(15) 0.154(12) 0.021(12)
0.000(12) 0.039(13) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(19A) 3.77(5) 0 0.005(8) 0.079(10) 0.007(9) 0.078(9) -0.012(7) -0.037(8)
-0.096(9) 0.000(8) 0.141(13) -0.032(8) -0.006(8) 0.125(11) -0.032(8) -0.029(8)
0.038(8) 0 0 0 0 0 0 0 0 0 1.029(4) 1.08(3) 1.08(3) 1.08(3) 1.08(3) 1.08(3)
C(20A) 4.35(3) 0 -0.010(11) 0.033(13) 0.051(12) 0.130(10) 0.004(9) 0.022(11)
-0.205(12) -0.004(10) 0.320(13) 0.029(10) -0.004(11) 0.155(12) 0.003(11)
0.026(12) 0.046(12) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(17A) 4.46(3) 0 0.041(10) -0.007(12) 0.019(12) 0.151(10) 0.033(9) 0.000(10)
-0.177(11) 0.007(9) 0.245(12) 0.016(10) 0.010(11) 0.157(11) 0.003(10)
-0.001(11) -0.007(11) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(13A) 4.18(3) 0 0.000(11) -0.027(14) 0.045(13) 0.107(11) -0.002(10) -0.012(11)
-0.192(12) -0.013(11) 0.299(13) -0.005(11) -0.001(14) 0.208(12) 0.010(12)
0.009(12) 0.019(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(8A) 4.30(3) 0 -0.093(11) -0.001(14) 0.029(13) 0.122(12) 0.033(10) 0.044(11)
-0.232(12) 0.003(10) 0.295(13) 0.006(12) -0.024(14) 0.200(13) 0.003(12)
-0.022(12) -0.022(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(10B) 4.08(3) 0 0.002(9) -0.009(10) 0.012(10) 0.106(9) 0.000(8) -0.007(8)
-0.150(9) 0.023(8) 0.197(10) -0.012(8) -0.039(10) 0.167(10) -0.007(9) 0.007(9)
-0.004(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(20B) 4.46(3) 0 -0.015(10) -0.036(12) 0.006(12) 0.123(10) -0.002(9) 0.020(10)
-0.190(11) -0.010(9) 0.336(13) -0.008(10) 0.008(11) 0.160(11) -0.008(10)
0.001(11) -0.021(11) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(9B) 3.98(2) 0 0.007(9) 0.025(10) -0.024(10) 0.102(9) -0.019(8) -0.011(8)
-0.149(8) -0.001(8) 0.245(11) -0.010(9) -0.062(10) 0.140(9) 0.033(9) -0.017(8)
-0.017(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(4B) 3.81(3) 0 -0.014(9) 0.051(11) 0.001(10) 0.116(9) -0.005(8) -0.012(9)
-0.145(8) -0.024(8) 0.210(11) -0.014(8) -0.050(10) 0.140(10) 0.002(9) 0.037(9)
0.016(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(1B) 3.73(3) 0 -0.021(10) 0.059(14) -0.127(14) 0.043(11) 0.026(9) 0.038(10)
-0.215(13) 0.010(9) 0.265(19) 0.004(11) -0.150(14) 0.156(15) -0.010(10)
0.025(10) -0.043(11) 0 0 0 0 0 0 0 0 0 1.026908 0.89(2) 0.89(2) 0.89(2) 0.89(2)
0.89(2)
C(2B) 4.19(5) 0 -0.026(11) -0.073(15) 0.060(14) 0.195(15) 0.004(10) 0.119(12)
-0.200(13) -0.026(10) 0.41(3) -0.002(13) -0.062(14) 0.28(2) -0.007(12)
0.039(12) -0.016(12) 0 0 0 0 0 0 0 0 0 1.002(4) 0.806(16) 0.806(16) 0.806(16)
0.806(16) 0.806(16)
C(16B) 3.71(5) 0 0.013(7) 0.051(9) 0.021(8) 0.069(7) -0.007(6) -0.022(7)
-0.097(8) 0.009(7) 0.153(12) 0.020(7) -0.006(7) 0.115(10) -0.005(7) 0.004(7)
0.017(7) 0 0 0 0 0 0 0 0 0 1.025(4) 1.12(3) 1.12(3) 1.12(3) 1.12(3) 1.12(3)
C(3B) 3.98(5) 0 0.008(10) 0.025(13) -0.030(12) 0.081(11) -0.004(9) 0.065(10)
-0.189(13) -0.001(9) 0.32(2) -0.004(10) -0.127(14) 0.199(17) -0.003(10)
-0.021(10) -0.018(10) 0 0 0 0 0 0 0 0 0 1.017(4) 0.89(2) 0.89(2) 0.89(2)
0.89(2) 0.89(2)
C(15B) 3.97(3) 0 0.026(9) 0.021(10) 0.026(11) 0.113(9) -0.024(8) -0.026(8)
-0.153(9) 0.007(8) 0.200(11) 0.022(9) -0.008(10) 0.194(10) -0.015(9) -0.020(9)
0.012(9) 0 0 0 0 0 0 0 0 0 1.0089(14) 0.979(9) 0.979(9) 0.979(9) 0.979(9)
0.979(9)
C(21B) 4.51(3) 0 -0.023(10) -0.047(12) 0.044(11) 0.157(10) -0.002(9) 0.003(9)
-0.196(10) 0.001(9) 0.291(13) -0.023(11) 0.002(11) 0.145(11) 0.013(10)
-0.033(10) 0.028(10) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(13B) 4.25(3) 0 0.000(11) -0.015(13) 0.009(13) 0.096(11) -0.015(10) 0.009(11)
-0.202(11) -0.013(10) 0.299(13) -0.021(11) 0.020(13) 0.192(12) 0.004(12)
0.002(12) 0.009(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(12B) 4.27(3) 0 -0.025(11) 0.064(14) 0.038(13) 0.135(11) 0.026(9) -0.038(11)
-0.193(12) -0.032(11) 0.277(12) 0.009(11) 0.052(14) 0.173(12) -0.012(11)
-0.014(12) 0.015(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(11B) 4.31(3) 0 -0.005(11) -0.034(14) 0.053(12) 0.129(11) 0.000(10) 0.040(11)
-0.164(10) -0.005(10) 0.296(13) -0.002(11) -0.001(13) 0.194(11) -0.005(11)
0.011(10) -0.001(11) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(22B) 3.84(4) 0 -0.067(9) -0.110(10) -0.050(9) -0.011(9) 0.071(8) 0.005(8)
0.018(9) 0.063(9) 0.319(16) 0.015(9) -0.098(9) -0.043(9) -0.037(9) -0.005(9)
-0.222(12) 0 0 0 0 0 0 0 0 0 1.005(5) 1.03(2) 1.03(2) 1.03(2) 1.03(2) 1.03(2)
C(5B) 4.35(3) 0 -0.022(11) 0.021(13) 0.053(12) 0.146(11) 0.014(9) -0.021(10)
-0.204(11) -0.032(10) 0.329(12) 0.004(11) 0.029(13) 0.183(12) 0.052(11)
0.020(11) 0.003(11) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(18B) 4.47(3) 0 0.030(11) -0.062(13) 0.035(12) 0.125(10) -0.019(9) 0.019(10)
-0.212(10) 0.007(9) 0.343(13) -0.018(10) 0.017(11) 0.183(12) 0.014(10)
-0.026(11) -0.048(10) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(19B) 3.82(5) 0 -0.005(8) 0.010(9) 0.030(9) 0.073(9) 0.009(7) -0.027(8)
-0.122(9) 0.006(7) 0.150(13) 0.012(8) 0.006(8) 0.113(11) 0.034(8) 0.011(7)
0.025(7) 0 0 0 0 0 0 0 0 0 1.029(4) 1.08(3) 1.08(3) 1.08(3) 1.08(3) 1.08(3)
C(17B) 4.32(3) 0 -0.017(10) -0.082(13) 0.030(12) 0.124(10) 0.014(9) 0.007(10)
-0.196(10) 0.003(9) 0.274(12) 0.011(10) 0.028(11) 0.141(11) -0.031(10)
-0.002(10) 0.011(11) 0 0 0 0 0 0 0 0 0 0.9933(14) 0.916(7) 0.916(7) 0.916(7)
0.916(7) 0.916(7)
C(14B) 4.23(3) 0 -0.034(10) 0.019(13) 0.053(12) 0.163(11) 0.011(10) -0.028(10)
-0.199(10) 0.001(9) 0.272(13) 0.011(11) -0.028(12) 0.190(12) -0.032(11)
0.035(10) 0.013(11) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(8B) 4.31(3) 0 -0.012(11) 0.050(13) -0.020(13) 0.119(11) 0.000(10) 0.001(11)
-0.189(11) -0.002(10) 0.308(13) 0.000(11) 0.023(13) 0.176(12) -0.016(12)
-0.026(12) -0.025(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(7B) 4.15(3) 0 0.034(12) 0.016(15) 0.027(13) 0.153(12) 0.044(10) 0.040(11)
-0.200(12) -0.003(11) 0.296(14) -0.039(12) 0.034(14) 0.187(12) 0.005(12)
0.003(12) 0.034(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
C(6B) 4.17(3) 0 -0.031(12) -0.009(14) 0.039(13) 0.138(11) 0.010(10) -0.014(11)
-0.206(12) 0.025(11) 0.316(13) -0.007(11) 0.011(13) 0.150(12) 0.015(12)
0.021(12) 0.014(12) 0 0 0 0 0 0 0 0 0 0.9947(11) 0.892(5) 0.892(5) 0.892(5)
0.892(5) 0.892(5)
H(21A) 0.649(12) 0 -0.061(9) -0.006(8) 0.060(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(18A) 0.649(13) 0 0.010(9) -0.010(9) 0.096(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(5A) 0.660(13) 0 0.037(9) -0.024(8) 0.093(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(12A) 0.724(12) 0 0.017(9) 0.006(9) 0.123(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(6A) 0.642(12) 0 -0.028(9) 0.004(9) 0.087(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(11A) 0.688(13) 0 0.005(9) 0.028(9) 0.084(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(14A) 0.656(13) 0 -0.023(9) -0.012(9) 0.101(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(7A) 0.676(13) 0 0.000(10) 0.010(9) 0.051(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(20A) 0.676(12) 0 0.007(9) 0.005(9) 0.075(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(17A) 0.699(12) 0 -0.017(9) 0.027(8) 0.105(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(13A) 0.678(12) 0 0.010(9) -0.035(9) 0.101(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(8A) 0.670(13) 0 0.034(10) 0.004(9) 0.107(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(1A) 0.582(14) 0 0.012(7) -0.015(8) 0.120(10) 0.083(12) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.298209 1.298209 1.298209 1.298209 1.298209 1.298209
H(20B) 0.641(12) 0 -0.028(8) -0.010(8) 0.076(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(21B) 0.670(12) 0 0.038(9) 0.028(8) 0.081(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(13B) 0.696(12) 0 0.021(9) 0.000(9) 0.089(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(12B) 0.664(12) 0 0.019(9) 0.020(9) 0.084(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(11B) 0.691(13) 0 0.016(9) -0.011(9) 0.047(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(5B) 0.640(12) 0 0.025(8) 0.018(8) 0.078(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(18B) 0.645(12) 0 0.019(10) -0.008(9) 0.056(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(17B) 0.703(12) 0 0.007(9) 0.012(8) 0.111(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(14B) 0.670(12) 0 -0.023(9) 0.002(8) 0.072(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(8B) 0.685(13) 0 -0.016(9) 0.034(9) 0.080(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(7B) 0.656(13) 0 -0.012(10) -0.020(9) 0.071(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(6B) 0.667(12) 0 -0.002(9) -0.013(8) 0.083(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.31648 1.31648 1.31648 1.31648 1.31648 1.31648
H(1B) 0.620(13) 0 0.024(8) -0.035(8) 0.147(9) 0.101(12) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.290386 1.290386 1.290386 1.290386 1.290386 1.290386

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
F(3A) C(22A) Z F(3A) F(2A) Y
F(1A) C(22A) Z F(1A) F(2A) Y
F(2A) C(22A) Z F(2A) F(1A) Y
F(1B) C(22B) Z F(1B) F(2B) Y
F(3B) C(22B) Z F(3B) F(1B) Y
F(2B) C(22B) Z F(2B) F(1B) Y
N(1A) H(1A) Z N(1A) C(2A) Y
N(2A) C(2A) Z N(2A) C(3A) Y
N(1B) H(1B) Z N(1B) C(2B) Y
N(2B) C(2B) Z N(2B) C(3B) Y
C(2A) N(2A) Z C(2A) N(1A) Y
C(21A) H(21A) Z C(21A) C(20A) Y
C(3A) N(2A) Z C(3A) C(1A) Y
C(18A) H(18A) Z C(18A) C(17A) Y
C(16A) C(21A) Z C(16A) C(17A) Y
C(5A) H(5A) Z C(5A) C(6A) Y
C(9A) C(8A) Z C(9A) C(4A) Y
C(4A) C(5A) Z C(4A) C(9A) Y
C(15A) C(14A) Z C(15A) C(10A) Y
C(1A) N(1A) Z C(1A) C(3A) Y
C(12A) H(12A) Z C(12A) C(11A) Y
C(10A) C(11A) Z C(10A) C(15A) Y
C(6A) H(6A) Z C(6A) C(5A) Y
C(11A) H(11A) Z C(11A) C(12A) Y
C(22A) F(3A) Z C(22A) F(2A) Y
C(14A) H(14A) Z C(14A) C(13A) Y
C(7A) H(7A) Z C(7A) C(8A) Y
C(19A) C(18A) Z C(19A) C(20A) Y
C(20A) H(20A) Z C(20A) C(21A) Y
C(17A) H(17A) Z C(17A) C(18A) Y
C(13A) H(13A) Z C(13A) C(14A) Y
C(8A) H(8A) Z C(8A) C(7A) Y
C(10B) C(11B) Z C(10B) C(15B) Y
C(20B) H(20B) Z C(20B) C(21B) Y
C(9B) C(8B) Z C(9B) C(4B) Y
C(4B) C(5B) Z C(4B) C(9B) Y
C(1B) N(1B) Z C(1B) C(3B) Y
C(2B) N(2B) Z C(2B) N(1B) Y
C(16B) C(21B) Z C(16B) C(17B) Y
C(3B) N(2B) Z C(3B) C(1B) Y
C(15B) C(14B) Z C(15B) C(10B) Y
C(21B) H(21B) Z C(21B) C(20B) Y
C(13B) H(13B) Z C(13B) C(14B) Y
C(12B) H(12B) Z C(12B) C(11B) Y
C(11B) H(11B) Z C(11B) C(12B) Y
C(22B) F(3B) Z C(22B) F(1B) Y
C(5B) H(5B) Z C(5B) C(6B) Y
C(18B) H(18B) Z C(18B) C(17B) Y
C(19B) C(20B) Z C(19B) C(18B) Y
C(17B) H(17B) Z C(17B) C(18B) Y
C(14B) H(14B) Z C(14B) C(13B) Y
C(8B) H(8B) Z C(8B) C(7B) Y
C(7B) H(7B) Z C(7B) C(8B) Y
C(6B) H(6B) Z C(6B) C(5B) Y
H(21A) C(21A) Z H(21A) C(20A) Y
H(18A) C(18A) Z H(18A) C(17A) Y
H(5A) C(5A) Z H(5A) C(6A) Y
H(12A) C(12A) Z H(12A) C(11A) Y
H(6A) C(6A) Z H(6A) C(5A) Y
H(11A) C(11A) Z H(11A) C(12A) Y
H(14A) C(14A) Z H(14A) C(13A) Y
H(7A) C(7A) Z H(7A) C(8A) Y
H(20A) C(20A) Z H(20A) C(21A) Y
H(17A) C(17A) Z H(17A) C(18A) Y
H(13A) C(13A) Z H(13A) C(14A) Y
H(8A) C(8A) Z H(8A) C(7A) Y
H(1A) N(1A) Z H(1A) C(2A) Y
H(20B) C(20B) Z H(20B) C(21B) Y
H(21B) C(21B) Z H(21B) C(20B) Y
H(13B) C(13B) Z H(13B) C(14B) Y
H(12B) C(12B) Z H(12B) C(11B) Y
H(11B) C(11B) Z H(11B) C(12B) Y
H(5B) C(5B) Z H(5B) C(6B) Y
H(18B) C(18B) Z H(18B) C(17B) Y
H(17B) C(17B) Z H(17B) C(18B) Y
H(14B) C(14B) Z H(14B) C(13B) Y
H(8B) C(8B) Z H(8B) C(7B) Y
H(7B) C(7B) Z H(7B) C(8B) Y
H(6B) C(6B) Z H(6B) C(5B) Y
H(1B) N(1B) Z H(1B) C(1B) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F(3A) C(22A) 1.3442(4) 1_555 1_555 yes
F(1A) C(22A) 1.3643(7) 1_555 1_555 yes
F(2A) C(22A) 1.3442(5) 1_555 1_555 yes
F(1B) C(22B) 1.3435(6) 1_555 1_555 yes
F(3B) C(22B) 1.3411(6) 1_555 1_555 yes
F(2B) C(22B) 1.3447(5) 1_555 1_555 yes
N(1A) C(2A) 1.3659(2) 1_555 1_555 yes
N(1A) C(1A) 1.3735(2) 1_555 1_555 yes
N(1A) H(1A) 1.0340 1_555 1_555 yes
N(2A) C(2A) 1.3342(3) 1_555 1_555 yes
N(2A) C(3A) 1.3806(3) 1_555 1_555 yes
N(1B) C(1B) 1.3774(2) 1_555 1_555 yes
N(1B) C(2B) 1.3668(2) 1_555 1_555 yes
N(1B) H(1B) 1.039 1_555 1_555 yes
N(2B) C(2B) 1.3319(3) 1_555 1_555 yes
N(2B) C(3B) 1.3808(2) 1_555 1_555 yes
C(2A) C(16A) 1.4649(3) 1_555 1_555 yes
C(21A) C(16A) 1.3992(3) 1_555 1_555 yes
C(21A) C(20A) 1.3889(3) 1_555 1_555 yes
C(21A) H(21A) 1.0800 1_555 1_555 yes
C(3A) C(4A) 1.4348(3) 1_555 1_555 yes
C(3A) C(1A) 1.3846(2) 1_555 1_555 yes
C(18A) C(19A) 1.3915(3) 1_555 1_555 yes
C(18A) C(17A) 1.3907(3) 1_555 1_555 yes
C(18A) H(18A) 1.0690 1_555 1_555 yes
C(16A) C(17A) 1.4039(3) 1_555 1_555 yes
C(5A) C(4A) 1.4080(3) 1_555 1_555 yes
C(5A) C(6A) 1.3797(3) 1_555 1_555 yes
C(5A) H(5A) 1.082 1_555 1_555 yes
C(9A) C(4A) 1.4208(3) 1_555 1_555 yes
C(9A) C(10A) 1.4681(3) 1_555 1_555 yes
C(9A) C(8A) 1.4117(3) 1_555 1_555 yes
C(15A) C(1A) 1.4290(2) 1_555 1_555 yes
C(15A) C(10A) 1.4213(3) 1_555 1_555 yes
C(15A) C(14A) 1.4083(3) 1_555 1_555 yes
C(12A) C(11A) 1.3838(3) 1_555 1_555 yes
C(12A) C(13A) 1.4007(4) 1_555 1_555 yes
C(12A) H(12A) 1.078 1_555 1_555 yes
C(10A) C(11A) 1.4098(3) 1_555 1_555 yes
C(6A) C(7A) 1.4035(4) 1_555 1_555 yes
C(6A) H(6A) 1.085 1_555 1_555 yes
C(11A) H(11A) 1.0710 1_555 1_555 yes
C(22A) C(19A) 1.4992(3) 1_555 1_555 yes
C(14A) C(13A) 1.3802(3) 1_555 1_555 yes
C(14A) H(14A) 1.0760 1_555 1_555 yes
C(7A) C(8A) 1.3839(4) 1_555 1_555 yes
C(7A) H(7A) 1.0810 1_555 1_555 yes
C(19A) C(20A) 1.3934(4) 1_555 1_555 yes
C(20A) H(20A) 1.091 1_555 1_555 yes
C(17A) H(17A) 1.087 1_555 1_555 yes
C(13A) H(13A) 1.090 1_555 1_555 yes
C(8A) H(8A) 1.075 1_555 1_555 yes
C(10B) C(9B) 1.4664(3) 1_555 1_555 yes
C(10B) C(15B) 1.4202(3) 1_555 1_555 yes
C(10B) C(11B) 1.4128(3) 1_555 1_555 yes
C(20B) C(21B) 1.3899(3) 1_555 1_555 yes
C(20B) C(19B) 1.3914(3) 1_555 1_555 yes
C(20B) H(20B) 1.079 1_555 1_555 yes
C(9B) C(4B) 1.4212(3) 1_555 1_555 yes
C(9B) C(8B) 1.4112(3) 1_555 1_555 yes
C(4B) C(3B) 1.4345(2) 1_555 1_555 yes
C(4B) C(5B) 1.4092(3) 1_555 1_555 yes
C(1B) C(3B) 1.3825(2) 1_555 1_555 yes
C(1B) C(15B) 1.4292(2) 1_555 1_555 yes
C(2B) C(16B) 1.4663(3) 1_555 1_555 yes
C(16B) C(21B) 1.3994(3) 1_555 1_555 yes
C(16B) C(17B) 1.4032(3) 1_555 1_555 yes
C(15B) C(14B) 1.4062(3) 1_555 1_555 yes
C(21B) H(21B) 1.0730 1_555 1_555 yes
C(13B) C(12B) 1.4018(3) 1_555 1_555 yes
C(13B) C(14B) 1.3794(3) 1_555 1_555 yes
C(13B) H(13B) 1.091 1_555 1_555 yes
C(12B) C(11B) 1.3837(3) 1_555 1_555 yes
C(12B) H(12B) 1.080 1_555 1_555 yes
C(11B) H(11B) 1.0730 1_555 1_555 yes
C(22B) C(19B) 1.5018(3) 1_555 1_555 yes
C(5B) C(6B) 1.3804(3) 1_555 1_555 yes
C(5B) H(5B) 1.096 1_555 1_555 yes
C(18B) C(19B) 1.3948(3) 1_555 1_555 yes
C(18B) C(17B) 1.3896(3) 1_555 1_555 yes
C(18B) H(18B) 1.0940 1_555 1_555 yes
C(17B) H(17B) 1.082 1_555 1_555 yes
C(14B) H(14B) 1.0840 1_555 1_555 yes
C(8B) C(7B) 1.3833(3) 1_555 1_555 yes
C(8B) H(8B) 1.077 1_555 1_555 yes
C(7B) C(6B) 1.4033(3) 1_555 1_555 yes
C(7B) H(7B) 1.0820 1_555 1_555 yes
C(6B) H(6B) 1.096 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2A) N(1A) C(1A) 107.037(16) 1_555 1_555 1_555 yes
C(2A) N(1A) H(1A) 125.78 1_555 1_555 1_555 yes
C(1A) N(1A) H(1A) 126.90 1_555 1_555 1_555 yes
C(2A) N(2A) C(3A) 104.931(16) 1_555 1_555 1_555 yes
C(1B) N(1B) C(2B) 106.964(15) 1_555 1_555 1_555 yes
C(1B) N(1B) H(1B) 124.89 1_555 1_555 1_555 yes
C(2B) N(1B) H(1B) 127.79 1_555 1_555 1_555 yes
C(2B) N(2B) C(3B) 105.274(16) 1_555 1_555 1_555 yes
N(1A) C(2A) N(2A) 111.932(17) 1_555 1_555 1_555 yes
N(1A) C(2A) C(16A) 123.024(16) 1_555 1_555 1_555 yes
N(2A) C(2A) C(16A) 125.044(16) 1_555 1_555 1_555 yes
C(16A) C(21A) C(20A) 120.62(2) 1_555 1_555 1_555 yes
C(16A) C(21A) H(21A) 119.56 1_555 1_555 1_555 yes
C(20A) C(21A) H(21A) 119.82 1_555 1_555 1_555 yes
N(2A) C(3A) C(4A) 128.623(17) 1_555 1_555 1_555 yes
N(2A) C(3A) C(1A) 110.201(17) 1_555 1_555 1_555 yes
C(4A) C(3A) C(1A) 121.030(16) 1_555 1_555 1_555 yes
C(19A) C(18A) C(17A) 120.15(2) 1_555 1_555 1_555 yes
C(19A) C(18A) H(18A) 120.01 1_555 1_555 1_555 yes
C(17A) C(18A) H(18A) 119.84 1_555 1_555 1_555 yes
C(2A) C(16A) C(21A) 119.287(18) 1_555 1_555 1_555 yes
C(2A) C(16A) C(17A) 121.758(16) 1_555 1_555 1_555 yes
C(21A) C(16A) C(17A) 118.952(19) 1_555 1_555 1_555 yes
C(4A) C(5A) C(6A) 120.73(2) 1_555 1_555 1_555 yes
C(4A) C(5A) H(5A) 119.52 1_555 1_555 1_555 yes
C(6A) C(5A) H(5A) 119.75 1_555 1_555 1_555 yes
C(4A) C(9A) C(10A) 120.802(18) 1_555 1_555 1_555 yes
C(4A) C(9A) C(8A) 117.50(2) 1_555 1_555 1_555 yes
C(10A) C(9A) C(8A) 121.703(19) 1_555 1_555 1_555 yes
C(3A) C(4A) C(5A) 122.202(18) 1_555 1_555 1_555 yes
C(3A) C(4A) C(9A) 117.409(17) 1_555 1_555 1_555 yes
C(5A) C(4A) C(9A) 120.386(18) 1_555 1_555 1_555 yes
C(1A) C(15A) C(10A) 116.399(17) 1_555 1_555 1_555 yes
C(1A) C(15A) C(14A) 122.888(18) 1_555 1_555 1_555 yes
C(10A) C(15A) C(14A) 120.712(18) 1_555 1_555 1_555 yes
N(1A) C(1A) C(3A) 105.893(15) 1_555 1_555 1_555 yes
N(1A) C(1A) C(15A) 130.289(17) 1_555 1_555 1_555 yes
C(3A) C(1A) C(15A) 123.767(17) 1_555 1_555 1_555 yes
C(11A) C(12A) C(13A) 120.604(19) 1_555 1_555 1_555 yes
C(11A) C(12A) H(12A) 119.78 1_555 1_555 1_555 yes
C(13A) C(12A) H(12A) 119.62 1_555 1_555 1_555 yes
C(9A) C(10A) C(15A) 120.578(17) 1_555 1_555 1_555 yes
C(9A) C(10A) C(11A) 122.169(19) 1_555 1_555 1_555 yes
C(15A) C(10A) C(11A) 117.253(19) 1_555 1_555 1_555 yes
C(5A) C(6A) C(7A) 119.48(2) 1_555 1_555 1_555 yes
C(5A) C(6A) H(6A) 120.35 1_555 1_555 1_555 yes
C(7A) C(6A) H(6A) 120.17 1_555 1_555 1_555 yes
C(12A) C(11A) C(10A) 121.46(2) 1_555 1_555 1_555 yes
C(12A) C(11A) H(11A) 119.04 1_555 1_555 1_555 yes
C(10A) C(11A) H(11A) 119.50 1_555 1_555 1_555 yes
F(3A) C(22A) F(1A) 106.52(3) 1_555 1_555 1_555 yes
F(3A) C(22A) F(2A) 107.05(4) 1_555 1_555 1_555 yes
F(3A) C(22A) C(19A) 111.88(3) 1_555 1_555 1_555 yes
F(1A) C(22A) F(2A) 106.38(6) 1_555 1_555 1_555 yes
F(1A) C(22A) C(19A) 112.10(3) 1_555 1_555 1_555 yes
F(2A) C(22A) C(19A) 112.50(3) 1_555 1_555 1_555 yes
C(15A) C(14A) C(13A) 120.39(2) 1_555 1_555 1_555 yes
C(15A) C(14A) H(14A) 119.96 1_555 1_555 1_555 yes
C(13A) C(14A) H(14A) 119.64 1_555 1_555 1_555 yes
C(6A) C(7A) C(8A) 120.50(2) 1_555 1_555 1_555 yes
C(6A) C(7A) H(7A) 119.88 1_555 1_555 1_555 yes
C(8A) C(7A) H(7A) 119.62 1_555 1_555 1_555 yes
C(18A) C(19A) C(22A) 120.37(2) 1_555 1_555 1_555 yes
C(18A) C(19A) C(20A) 119.98(2) 1_555 1_555 1_555 yes
C(22A) C(19A) C(20A) 119.63(2) 1_555 1_555 1_555 yes
C(21A) C(20A) C(19A) 119.993(18) 1_555 1_555 1_555 yes
C(21A) C(20A) H(20A) 120.00 1_555 1_555 1_555 yes
C(19A) C(20A) H(20A) 120.01 1_555 1_555 1_555 yes
C(18A) C(17A) C(16A) 120.301(17) 1_555 1_555 1_555 yes
C(18A) C(17A) H(17A) 119.849 1_555 1_555 1_555 yes
C(16A) C(17A) H(17A) 119.850 1_555 1_555 1_555 yes
C(12A) C(13A) C(14A) 119.58(2) 1_555 1_555 1_555 yes
C(12A) C(13A) H(13A) 120.12 1_555 1_555 1_555 yes
C(14A) C(13A) H(13A) 120.30 1_555 1_555 1_555 yes
C(9A) C(8A) C(7A) 121.41(2) 1_555 1_555 1_555 yes
C(9A) C(8A) H(8A) 119.19 1_555 1_555 1_555 yes
C(7A) C(8A) H(8A) 119.40 1_555 1_555 1_555 yes
C(9B) C(10B) C(15B) 120.582(16) 1_555 1_555 1_555 yes
C(9B) C(10B) C(11B) 122.092(18) 1_555 1_555 1_555 yes
C(15B) C(10B) C(11B) 117.309(17) 1_555 1_555 1_555 yes
C(21B) C(20B) C(19B) 119.811(18) 1_555 1_555 1_555 yes
C(21B) C(20B) H(20B) 120.125 1_555 1_555 1_555 yes
C(19B) C(20B) H(20B) 120.064 1_555 1_555 1_555 yes
C(10B) C(9B) C(4B) 120.591(16) 1_555 1_555 1_555 yes
C(10B) C(9B) C(8B) 121.712(17) 1_555 1_555 1_555 yes
C(4B) C(9B) C(8B) 117.685(18) 1_555 1_555 1_555 yes
C(9B) C(4B) C(3B) 117.393(16) 1_555 1_555 1_555 yes
C(9B) C(4B) C(5B) 120.233(17) 1_555 1_555 1_555 yes
C(3B) C(4B) C(5B) 122.371(17) 1_555 1_555 1_555 yes
N(1B) C(1B) C(3B) 105.948(15) 1_555 1_555 1_555 yes
N(1B) C(1B) C(15B) 130.888(16) 1_555 1_555 1_555 yes
C(3B) C(1B) C(15B) 123.163(16) 1_555 1_555 1_555 yes
N(1B) C(2B) N(2B) 111.768(16) 1_555 1_555 1_555 yes
N(1B) C(2B) C(16B) 123.434(16) 1_555 1_555 1_555 yes
N(2B) C(2B) C(16B) 124.798(16) 1_555 1_555 1_555 yes
C(2B) C(16B) C(21B) 119.899(17) 1_555 1_555 1_555 yes
C(2B) C(16B) C(17B) 121.420(17) 1_555 1_555 1_555 yes
C(21B) C(16B) C(17B) 118.681(18) 1_555 1_555 1_555 yes
N(2B) C(3B) C(4B) 128.525(16) 1_555 1_555 1_555 yes
N(2B) C(3B) C(1B) 110.036(16) 1_555 1_555 1_555 yes
C(4B) C(3B) C(1B) 121.422(16) 1_555 1_555 1_555 yes
C(10B) C(15B) C(1B) 116.796(16) 1_555 1_555 1_555 yes
C(10B) C(15B) C(14B) 120.433(16) 1_555 1_555 1_555 yes
C(1B) C(15B) C(14B) 122.759(17) 1_555 1_555 1_555 yes
C(20B) C(21B) C(16B) 120.901(18) 1_555 1_555 1_555 yes
C(20B) C(21B) H(21B) 119.66 1_555 1_555 1_555 yes
C(16B) C(21B) H(21B) 119.44 1_555 1_555 1_555 yes
C(12B) C(13B) C(14B) 119.550(19) 1_555 1_555 1_555 yes
C(12B) C(13B) H(13B) 120.17 1_555 1_555 1_555 yes
C(14B) C(13B) H(13B) 120.28 1_555 1_555 1_555 yes
C(13B) C(12B) C(11B) 120.335(18) 1_555 1_555 1_555 yes
C(13B) C(12B) H(12B) 119.71 1_555 1_555 1_555 yes
C(11B) C(12B) H(12B) 119.96 1_555 1_555 1_555 yes
C(10B) C(11B) C(12B) 121.589(19) 1_555 1_555 1_555 yes
C(10B) C(11B) H(11B) 119.41 1_555 1_555 1_555 yes
C(12B) C(11B) H(11B) 119.00 1_555 1_555 1_555 yes
F(1B) C(22B) F(3B) 105.44(5) 1_555 1_555 1_555 yes
F(1B) C(22B) F(2B) 105.48(4) 1_555 1_555 1_555 yes
F(1B) C(22B) C(19B) 111.85(3) 1_555 1_555 1_555 yes
F(3B) C(22B) F(2B) 108.61(5) 1_555 1_555 1_555 yes
F(3B) C(22B) C(19B) 112.80(3) 1_555 1_555 1_555 yes
F(2B) C(22B) C(19B) 112.18(3) 1_555 1_555 1_555 yes
C(4B) C(5B) C(6B) 120.658(19) 1_555 1_555 1_555 yes
C(4B) C(5B) H(5B) 119.57 1_555 1_555 1_555 yes
C(6B) C(5B) H(5B) 119.77 1_555 1_555 1_555 yes
C(19B) C(18B) C(17B) 120.022(19) 1_555 1_555 1_555 yes
C(19B) C(18B) H(18B) 120.07 1_555 1_555 1_555 yes
C(17B) C(18B) H(18B) 119.91 1_555 1_555 1_555 yes
C(20B) C(19B) C(22B) 120.353(19) 1_555 1_555 1_555 yes
C(20B) C(19B) C(18B) 120.053(18) 1_555 1_555 1_555 yes
C(22B) C(19B) C(18B) 119.53(2) 1_555 1_555 1_555 yes
C(16B) C(17B) C(18B) 120.529(18) 1_555 1_555 1_555 yes
C(16B) C(17B) H(17B) 119.683 1_555 1_555 1_555 yes
C(18B) C(17B) H(17B) 119.788 1_555 1_555 1_555 yes
C(15B) C(14B) C(13B) 120.783(19) 1_555 1_555 1_555 yes
C(15B) C(14B) H(14B) 119.83 1_555 1_555 1_555 yes
C(13B) C(14B) H(14B) 119.38 1_555 1_555 1_555 yes
C(9B) C(8B) C(7B) 121.310(19) 1_555 1_555 1_555 yes
C(9B) C(8B) H(8B) 119.23 1_555 1_555 1_555 yes
C(7B) C(8B) H(8B) 119.46 1_555 1_555 1_555 yes
C(8B) C(7B) C(6B) 120.51(2) 1_555 1_555 1_555 yes
C(8B) C(7B) H(7B) 119.54 1_555 1_555 1_555 yes
C(6B) C(7B) H(7B) 119.95 1_555 1_555 1_555 yes
C(5B) C(6B) C(7B) 119.57(2) 1_555 1_555 1_555 yes
C(5B) C(6B) H(6B) 120.34 1_555 1_555 1_555 yes
C(7B) C(6B) H(6B) 120.09 1_555 1_555 1_555 yes


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Ferroelectric
####################################################################### 
# 
# 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_4CF3PIM_1P_O
_database_code_depnum_ccdc_archive 'CCDC 2541177'
loop_
_audit_author_name
_audit_author_address
'Parthapratim Munshi'
;Shiv Nadar University
India
;
_audit_update_record             
;
2026-03-25 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
#                    CIF OF 4CF3PIM_1P_O                                     #
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
2-(4-(trifluoromethyl)phenyl)-1H-phenanthro[9,10-d]imidazole 
;
_chemical_formula_moiety         'C22 H13 F3 N2'
_chemical_formula_sum            'C22 H13 F3 N2'
_chemical_formula_weight         362.357
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,+Y,1/2+Z
4 1/2+X,-Y,+Z

_cell_length_a                   18.6560(8)
_cell_length_b                   10.2687(4)
_cell_length_c                   17.9704(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3442.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      50.50
_cell_measurement_theta_min      2.53

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1489.143
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1450
0.00 -1.00 0.00 0.1150
-1.00 -1.00 0.00 0.1270
-1.00 0.00 1.00 0.1340
1.00 0.00 -1.00 0.1530
0.00 0.00 -1.00 0.1440
0.00 0.00 1.00 0.1090
-1.00 0.00 0.00 0.0910
1.00 0.00 0.00 0.1620
-1.00 0.00 -1.00 0.1130
0.00 1.00 1.00 0.1250
0.00 1.00 0.00 0.1000
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.230

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            363650
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         50.67
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker PHOTON-II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_number_gt                34169
_reflns_number_total             37127

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'Volkov et al, (2006)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          'Multipole Refinement'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'calc w2 = 1/[s²(Fo²)]'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         33592
_refine_ls_number_parameters     1547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_ref         0.032
_refine_ls_goodness_of_fit_ref   1.618
_refine_ls_shift/su_max          0.00002
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_occupancy
_atom_site_symmetry_multiplicity
F(1A) F 0.52463(3) 0.96123 0.3116(2) 0.028 1 4
F(2A) F 0.52563(8) 1.04282(6) 0.4197(2) 0.052 1 4
F(3A) F 0.42363(7) 1.02006(10) 0.3580(3) 0.057 1 4
F(2B) F 0.66522(4) 0.30898(5) 0.1842(2) 0.033 1 4
F(3B) F 0.67694(6) 0.11656(6) 0.2297(2) 0.034 1 4
F(1B) F 0.76978(4) 0.23764(13) 0.2051(2) 0.044 1 4
N(2A) N 0.381865(12) 0.38538(2) 0.4878(2) 0.012 1 4
N(1A) N 0.494394(10) 0.380891(19) 0.5309(2) 0.012 1 4
N(1B) N 0.747698(11) 0.52197(2) 0.5586(2) 0.012 1 4
N(2B) N 0.633595(11) 0.46038(2) 0.5703(2) 0.013 1 4
C(2A) C 0.442689(10) 0.452104(19) 0.4961(2) 0.011 1 4
C(1A) C 0.465477(12) 0.25993(2) 0.5449(2) 0.011 1 4
C(3A) C 0.396230(11) 0.26391(2) 0.5174(2) 0.011 1 4
C(16A) C 0.455150(13) 0.58360(2) 0.4671(2) 0.013 1 4
C(4A) C 0.349872(11) 0.15284(2) 0.5217(2) 0.012 1 4
C(10A) C 0.450145(12) 0.03802(2) 0.5878(2) 0.013 1 4
C(5A) C 0.279399(13) 0.15423(3) 0.4936(2) 0.017 1 4
C(15A) C 0.495146(11) 0.14947(2) 0.5824(2) 0.012 1 4
C(19A) C 0.47674(2) 0.83101(3) 0.4072(2) 0.019 1 4
C(9A) C 0.378305(12) 0.03834(2) 0.5548(2) 0.014 1 4
C(8A) C 0.334903(18) -0.07415(3) 0.5545(2) 0.02 1 4
C(22A) C 0.48754(2) 0.96367(3) 0.3749(2) 0.024 1 4
C(14A) C 0.564509(13) 0.14843(3) 0.6136(2) 0.016 1 4
C(13A) C 0.589840(16) 0.03867(3) 0.6497(2) 0.02 1 4
C(21A) C 0.416445(15) 0.62442(2) 0.4044(2) 0.02 1 4
C(20A) C 0.426638(18) 0.74768(3) 0.3748(2) 0.023 1 4
C(11A) C 0.477201(17) -0.07078(3) 0.6266(2) 0.018 1 4
C(17A) C 0.505757(14) 0.66736(2) 0.4986(2) 0.017 1 4
C(6A) C 0.237384(18) 0.04360(4) 0.4964(2) 0.024 1 4
C(18A) C 0.516812(16) 0.79081(2) 0.4683(2) 0.02 1 4
C(7A) C 0.26578(2) -0.07164(3) 0.5265(2) 0.026 1 4
C(12A) C 0.545513(18) -0.07120(3) 0.6565(2) 0.021 1 4
C(3B) C 0.653835(10) 0.52922(2) 0.6329(2) 0.012 1 4
C(2B) C 0.690963(11) 0.45965(2) 0.5265(2) 0.011 1 4
C(1B) C 0.724734(13) 0.56700(2) 0.6268(2) 0.012 1 4
C(16B) C 0.693266(12) 0.40321(2) 0.4516(2) 0.011 1 4
C(10B) C 0.718624(15) 0.68848(2) 0.7422(2) 0.015 1 4
C(21B) C 0.650082(11) 0.29618(2) 0.4336(2) 0.014 1 4
C(4B) C 0.610590(12) 0.56768(2) 0.6953(2) 0.014 1 4
C(22B) C 0.702981(17) 0.23692(3) 0.2330(2) 0.02 1 4
C(17B) C 0.738655(13) 0.45585(2) 0.3973(2) 0.016 1 4
C(15B) C 0.761323(13) 0.64040(2) 0.6829(2) 0.014 1 4
C(19B) C 0.699540(16) 0.29328(3) 0.3099(2) 0.014 1 4
C(5B) C 0.538619(14) 0.52957(3) 0.7035(2) 0.019 1 4
C(20B) C 0.653201(12) 0.24112(2) 0.3629(2) 0.016 1 4
C(9B) C 0.642996(14) 0.65125(2) 0.7488(2) 0.014 1 4
C(18B) C 0.741944(14) 0.40062(2) 0.3268(2) 0.017 1 4
C(8B) C 0.600458(17) 0.69375(3) 0.8090(2) 0.018 1 4
C(7B) C 0.529638(18) 0.65723(4) 0.8156(2) 0.023 1 4
C(6B) C 0.498212(16) 0.57422(4) 0.7628(2) 0.023 1 4
C(14B) C 0.835841(16) 0.66342(3) 0.6816(2) 0.02 1 4
C(11B) C 0.75201(2) 0.76896(3) 0.7954(2) 0.023 1 4
C(13B) C 0.86789(2) 0.73929(5) 0.7357(2) 0.028 1 4
C(12B) C 0.82545(3) 0.79429(4) 0.7921(2) 0.029 1 4
H(5A) H 0.257909 0.242924 0.46993 0.028 1 4
H(8A) H 0.355843 -0.163554 0.576788 0.034 1 4
H(14A) H 0.597898 0.233582 0.609573 0.029 1 4
H(13A) H 0.643864 0.037476 0.67274 0.033 1 4
H(21A) H 0.378236 0.558989 0.379128 0.028 1 4
H(20A) H 0.39563 0.779596 0.326671 0.032 1 4
H(11A) H 0.444118 -0.155204 0.633358 0.031 1 4
H(17A) H 0.536509 0.636356 0.546791 0.027 1 4
H(6A) H 0.182822 0.045229 0.475558 0.032 1 4
H(18A) H 0.555817 0.854417 0.492352 0.033 1 4
H(7A) H 0.233561 -0.159109 0.527931 0.035 1 4
H(12A) H 0.564793 -0.156184 0.685517 0.032 1 4
H(1A) H 0.544645 0.417725 0.54302 0.019 1 4
H(21B) H 0.614437 0.25657 0.474605 0.027 1 4
H(17B) H 0.771344 0.539706 0.410668 0.03 1 4
H(5B) H 0.514189 0.463998 0.6626 0.027 1 4
H(20B) H 0.619895 0.15852 0.349436 0.027 1 4
H(18B) H 0.777854 0.441725 0.284781 0.032 1 4
H(8B) H 0.623702 0.756086 0.850691 0.031 1 4
H(7B) H 0.49806 0.692425 0.861977 0.037 1 4
H(6B) H 0.442008 0.545001 0.768874 0.03 1 4
H(14B) H 0.868359 0.621212 0.637848 0.027 1 4
H(11B) H 0.72137 0.810445 0.840066 0.028 1 4
H(13B) H 0.925566 0.756852 0.734933 0.031 1 4
H(12B) H 0.849467 0.85726 0.833265 0.031 1 4
H(1B) H 0.796753 0.538902 0.533005 0.02 1 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F(1A) 0.0417(2) 0.01956(13) 0.02140(12) 0.00515(11) 0.01318(14) 0.00267(13)
F(2A) 0.1082(7) 0.02106(17) 0.02541(19) -0.00119(14) 0.0080(3) -0.0288(3)
F(3A) 0.0449(4) 0.0247(3) 0.0999(8) 0.0278(4) 0.0254(5) 0.0157(3)
F(2B) 0.0546(3) 0.0280(2) 0.01557(13) -0.00368(13) -0.00888(17) 0.0021(2)
F(3B) 0.0622(5) 0.01880(19) 0.02128(19) -0.00779(16) -0.0023(2) -0.0084(2)
F(1B) 0.0282(3) 0.0673(5) 0.0364(3) -0.0309(3) 0.0098(2) -0.0049(3)
N(2A) 0.00939(7) 0.01097(7) 0.01435(7) 0.00233(6) -0.00051(6) 0.00041(6)
N(1A) 0.00893(6) 0.01090(6) 0.01545(7) 0.00240(5) -0.00059(5) -0.00031(5)
N(1B) 0.01041(7) 0.01617(8) 0.01064(6) -0.00169(6) 0.00021(5) -0.00326(6)
N(2B) 0.00920(6) 0.01594(8) 0.01250(6) -0.00159(6) 0.00017(5) -0.00112(6)
C(2A) 0.00989(6) 0.00992(7) 0.01445(7) 0.00208(6) -0.00009(5) 0.00012(5)
C(1A) 0.00936(7) 0.01056(7) 0.01310(7) 0.00243(6) 0.00003(6) 0.00068(6)
C(3A) 0.00949(7) 0.01059(7) 0.01245(7) 0.00197(6) -0.00003(5) -0.00040(5)
C(16A) 0.01305(8) 0.00985(8) 0.01604(8) 0.00185(7) -0.00021(7) -0.00034(6)
C(4A) 0.01215(7) 0.01254(7) 0.01255(7) 0.00197(6) -0.00051(6) -0.00239(6)
C(10A) 0.01602(8) 0.01115(7) 0.01220(7) 0.00291(6) -0.00011(6) 0.00021(6)
C(5A) 0.01418(9) 0.01839(10) 0.01871(9) 0.00318(8) -0.00372(7) -0.00500(7)
C(15A) 0.01193(7) 0.01181(7) 0.01292(7) 0.00295(6) -0.00024(6) 0.00135(6)
C(19A) 0.02633(14) 0.00963(10) 0.02073(12) 0.00157(9) 0.00732(11) -0.00120(10)
C(9A) 0.01651(8) 0.01193(8) 0.01221(7) 0.00246(6) -0.00052(6) -0.00315(6)
C(8A) 0.02635(12) 0.01498(10) 0.01917(10) 0.00486(8) -0.00451(9) -0.00826(9)
C(22A) 0.03634(17) 0.01023(10) 0.02540(13) 0.00235(9) 0.01399(13) -0.00033(10)
C(14A) 0.01328(9) 0.01660(9) 0.01919(9) 0.00507(8) -0.00266(7) 0.00192(7)
C(13A) 0.01856(11) 0.02034(11) 0.02255(11) 0.00677(9) -0.00470(9) 0.00452(9)
C(21A) 0.02284(10) 0.01263(8) 0.02365(10) 0.00568(7) -0.00725(8) -0.00219(7)
C(20A) 0.03103(13) 0.01332(9) 0.02449(11) 0.00685(8) -0.00443(10) -0.00092(9)
C(11A) 0.02341(11) 0.01317(9) 0.01710(9) 0.00537(7) -0.00148(8) 0.00108(8)
C(17A) 0.01881(9) 0.01344(8) 0.01996(9) 0.00042(7) -0.00187(7) -0.00352(7)
C(6A) 0.02031(11) 0.02464(13) 0.02729(12) 0.00561(11) -0.00800(10) -0.01125(10)
C(18A) 0.02352(11) 0.01315(8) 0.02381(10) -0.00062(8) 0.00319(9) -0.00549(8)
C(7A) 0.02858(14) 0.02199(13) 0.02794(13) 0.00687(11) -0.00925(12) -0.01427(11)
C(12A) 0.02462(12) 0.01700(10) 0.02122(10) 0.00704(8) -0.00368(9) 0.00446(9)
C(3B) 0.01085(7) 0.01461(7) 0.01125(6) -0.00090(5) 0.00043(5) 0.00002(5)
C(2B) 0.00943(7) 0.01344(8) 0.01104(7) -0.00129(6) -0.00017(5) -0.00154(6)
C(1B) 0.01216(8) 0.01441(8) 0.01019(7) -0.00105(6) -0.00023(6) -0.00232(7)
C(16B) 0.01049(7) 0.01243(8) 0.01123(7) -0.00126(6) -0.00080(6) -0.00168(7)
C(10B) 0.02138(10) 0.01381(8) 0.01093(7) -0.00085(6) -0.00039(7) -0.00174(7)
C(21B) 0.01194(7) 0.01471(8) 0.01585(7) -0.00276(6) 0.00056(6) -0.00365(6)
C(4B) 0.01282(8) 0.01678(8) 0.01203(7) -0.00019(6) 0.00121(6) 0.00269(6)
C(22B) 0.02303(12) 0.01979(11) 0.01574(9) -0.00697(8) -0.00026(8) -0.00205(9)
C(17B) 0.01906(9) 0.01573(8) 0.01186(7) -0.00224(6) 0.00139(6) -0.00683(7)
C(15B) 0.01663(9) 0.01654(8) 0.01024(6) -0.00072(6) -0.00070(6) -0.00478(7)
C(19B) 0.01562(10) 0.01465(10) 0.01318(9) -0.00365(8) -0.00145(8) -0.00153(9)
C(5B) 0.01291(9) 0.02905(13) 0.01602(9) -0.00224(9) 0.00267(7) 0.00187(9)
C(20B) 0.01433(8) 0.01586(8) 0.01746(8) -0.00470(7) -0.00019(6) -0.00431(6)
C(9B) 0.01878(9) 0.01314(8) 0.01118(7) 0.00011(6) 0.00072(6) 0.00396(7)
C(18B) 0.02108(9) 0.01700(8) 0.01208(7) -0.00244(6) 0.00157(6) -0.00638(7)
C(8B) 0.02407(11) 0.01776(10) 0.01363(8) -0.00101(8) 0.00237(8) 0.00740(9)
C(7B) 0.02227(12) 0.02877(14) 0.01647(10) -0.00133(9) 0.00463(9) 0.00988(11)
C(6B) 0.01584(11) 0.03581(16) 0.01878(10) -0.00139(11) 0.00479(8) 0.00635(11)
C(14B) 0.01866(10) 0.03006(13) 0.01254(8) -0.00247(9) -0.00064(7) -0.01122(9)
C(11B) 0.03182(15) 0.02278(12) 0.01476(9) -0.00579(9) -0.00013(9) -0.00682(11)
C(13B) 0.02615(14) 0.04112(18) 0.01664(10) -0.00624(11) -0.00142(10)
-0.01786(13)
C(12B) 0.03427(17) 0.03582(18) 0.01819(11) -0.00898(12) -0.00123(11)
-0.01659(15)
H(5A) 0.024608 0.040001 0.01851 0.001318 -0.000729 0.001667
H(8A) 0.020476 0.055151 0.026498 -0.000266 0.007191 -0.000399
H(14A) 0.019443 0.046199 0.021058 0.001387 0.000167 0.002356
H(13A) 0.03356 0.046887 0.017752 0.001938 0.000717 0.008072
H(21A) 0.023161 0.042067 0.017408 0.006965 -0.004241 0.002838
H(20A) 0.032871 0.051019 0.013138 0.004623 0.000649 -0.005563
H(11A) 0.019994 0.046199 0.027876 0.000905 0.005882 0.002494
H(17A) 0.020131 0.044822 0.015136 0.005312 0.000373 0.001805
H(6A) 0.020682 0.052397 0.023055 0.000147 -0.007684 -0.001156
H(18A) 0.017721 0.059283 0.023055 0.005794 -0.002726 0.000703
H(7A) 0.015862 0.05584 0.034762 -0.005087 -0.000178 -0.002396
H(12A) 0.030117 0.04551 0.021678 -0.00061 0.008637 0.001805
H(1A) 0.019511 0.022647 0.016169 -0.001781 -0.001211 -0.000054
H(21B) 0.045267 0.014865 0.021953 0.002764 -0.008855 0.003871
H(17B) 0.044579 0.025539 0.020025 -0.002194 -0.011954 0.004353
H(5B) 0.040447 0.022578 0.016513 -0.003641 -0.003139 -0.000192
H(20B) 0.039069 0.022234 0.020576 -0.003021 -0.010026 0.002907
H(18B) 0.050088 0.018721 0.028564 0.002489 -0.006858 0.007521
H(8B) 0.048022 0.018997 0.02581 -0.004054 -0.001899 0.002356
H(7B) 0.066616 0.011284 0.033385 0.001524 -0.000798 0.00153
H(6B) 0.048711 0.017964 0.022504 0.007929 -0.004241 -0.001156
H(14B) 0.048022 0.015209 0.019267 -0.001093 -0.004103 -0.001707
H(11B) 0.037003 0.016587 0.03063 -0.006602 0.000373 -0.000674
H(13B) 0.045267 0.031048 0.016031 -0.002057 -0.00548 0.000015
H(12B) 0.043201 0.031048 0.018992 -0.009701 -0.005756 -0.001569
H(1B) 0.030805 0.015622 0.014378 0.003521 -0.003001 -0.00033

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_333
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_123
F(1A) -0.000173 -0.000061 0 -0.000048 0 0 0.000033 0 -0.000045 -0.000068
F(2A) 0.002265 -0.001203 0 -0.001993 0.001987 -0.000257 0.000229 -0.000107
-0.000091 0.000223
F(3A) 0.000338 0.000233 0.002955 0.0008 0.000494 0.001382 0.002429 0.000865
0.001814 0.001543
F(2B) 0.000724 0 0 -0.000184 -0.000265 0 -0.000045 0.000118 0 0.00012
F(3B) 0 0 0 0.00019 -0.000243 0.000108 0 0 0 0
F(1B) 0 -0.003855 0.000173 0.000123 -0.000162 -0.000042 0.000034 0.001944
-0.0007 0
C(22A) 0.000201 0 0.000137 0 0 0.000183 0.000131 0 0 0
C(11B) -0.000283 0 0 0.000096 0.000093 0 0 0 0 -0.000016

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_3333
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
F(1A) 0.000004 0 0 0 0.000011 0 0 0 0 0 0 0 0 0 0
F(2A) -0.001012 -0.000024 0 0.000625 0.000198 -0.000099 -0.000009 0.000029 0
-0.000361 -0.000011 0 0.000063 -0.000061 0
F(3A) 0.000014 0.000062 -0.00103 0 0 0 -0.000224 -0.000176 -0.000524 0 0
-0.000259 -0.000012 -0.000082 -0.000118
F(2B) 0.000026 0.000119 0.000002 -0.000044 0 0 -0.000002 -0.000016 0 0 0 0 0
-0.000006 0
F(3B) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
F(1B) 0 0.000822 0 0 0 0 0 -0.000332 -0.000017 0 0 0.000108 0 0 0
C(22A) 0 0 -0.000019 0 0 -0.00002 -0.000017 0 0 0 -0.000016 0 0 0 0
C(11B) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
F(1A) 7.22(4) 0 -0.093(10) 0.069(15) -0.015(14) -0.073(13) 0.017(12) 0.003(13)
-0.027(15) 0.008(16) 0.042(9) 0.022(8) -0.009(10) -0.003(9) 0.005(9) -0.058(10)
0.042(9) 0.023(11) -0.014(10) -0.010(11) 0.023(10) 0.005(11) -0.009(11)
0.015(11) 0.004(11) -0.003(12) 0.984(3) 0.872736 0.872736 0.872736 0.872736
0.872736
F(2A) 7.06(4) 0 0.38(2) -0.31(2) 0.360(19) 0.05(2) 0.07(3) 0.05(2) 0.05(2)
-0.01(3) -0.052(17) -0.176(16) 0.089(13) 0.009(16) -0.131(19) -0.089(17)
-0.170(17) 0.11(2) -0.06(2) 0.042(17) -0.028(19) 0.12(2) -0.01(2) 0.01(2)
-0.05(2) 0.01(2) 0.984(6) 0.883902 0.883902 0.883902 0.883902 0.883902
F(3A) 7.27(4) 0 -0.35(2) -0.10(3) 0.48(2) -0.01(3) -0.25(2) -0.38(3) 0.09(3)
0.43(3) -0.027(15) 0.001(14) -0.067(15) -0.016(15) 0.162(17) 0.054(18)
-0.065(17) -0.08(2) 0.129(17) 0.081(18) 0.055(19) 0.02(2) 0.14(2) -0.05(2)
-0.12(2) -0.07(2) 0.942(5) 1.112358 1.112358 1.112358 1.112358 1.112358
F(2B) 7.28(4) 0 0.050(13) 0.112(18) 0.170(14) -0.069(16) -0.013(13) 0.018(17)
-0.061(17) -0.055(16) 0.043(9) 0.013(8) 0.038(10) -0.064(9) -0.045(10)
-0.007(10) -0.009(10) -0.013(12) -0.016(10) -0.015(12) -0.063(11) 0.005(11)
-0.015(11) -0.046(11) -0.006(11) 0.005(11) 0.964(3) 0.971778 0.971778 0.971778
0.971778 0.971778
F(3B) 7.16(4) 0 0.040(18) 0.015(18) 0.023(13) -0.130(16) -0.025(16) -0.021(17)
-0.048(19) -0.06(2) 0.065(9) -0.009(8) 0.029(8) 0.029(9) 0.020(9) 0.038(10)
0.049(10) 0.057(11) 0.059(10) -0.047(11) 0.027(10) 0.042(11) 0.036(11)
0.055(12) -0.047(12) 0.074(12) 0.982(4) 1.094288 1.094288 1.094288 1.094288
1.094288
F(1B) 7.27(4) 0 -0.266(17) -0.60(3) 0.099(16) -0.17(2) -0.063(16) -0.09(2)
-0.14(2) 0.12(2) -0.064(12) 0.036(9) 0.050(13) -0.065(11) 0.196(11) 0.043(14)
0.019(12) -0.053(15) 0.082(11) 0.080(15) -0.062(14) 0.031(14) 0.082(15)
0.002(14) 0.004(16) -0.011(16) 0.944(4) 1.034462 1.034462 1.034462 1.034462
1.034462
N(2A) 5.03(5) 0 -0.016(14) -0.101(14) -0.083(13) 0.030(10) 0.009(10) 0.034(9)
-0.087(10) -0.001(9) 0.108(13) -0.006(9) -0.010(9) 0.065(11) 0.000(9) 0.007(8)
-0.062(11) 0 0 0 0 0 0 0 0 0 0.988(3) 0.93(4) 0.93(4) 0.93(4) 0.93(4) 0.93(4)
N(1A) 5.24(5) 0 0.062(18) -0.016(16) 0.025(16) 0.101(14) -0.008(12) 0.018(12)
-0.024(12) 0.001(12) 0.25(3) 0.030(13) -0.039(13) 0.126(18) -0.018(12)
0.012(12) -0.051(14) 0 0 0 0 0 0 0 0 0 0.980(3) 0.81(3) 0.81(3) 0.81(3) 0.81(3)
0.81(3)
N(1B) 5.12(6) 0 -0.005(14) 0.010(17) -0.043(18) 0.030(12) 0.020(12) 0.000(11)
-0.010(11) 0.012(11) 0.21(3) -0.015(11) -0.020(11) 0.17(2) 0.002(12) 0.012(12)
0.013(10) 0 0 0 0 0 0 0 0 0 0.986(4) 0.85(3) 0.85(3) 0.85(3) 0.85(3) 0.85(3)
N(2B) 5.08(6) 0 -0.006(15) -0.16(2) -0.046(17) 0.028(13) -0.012(11) 0.049(12)
-0.101(13) -0.010(12) 0.105(17) -0.011(11) -0.017(11) 0.093(14) 0.021(12)
0.013(12) -0.052(12) 0 0 0 0 0 0 0 0 0 0.988(4) 0.84(3) 0.84(3) 0.84(3) 0.84(3)
0.84(3)
C(2A) 4.25(4) 0 0.004(19) -0.052(19) 0.073(18) 0.131(17) -0.008(14) 0.080(14)
-0.158(17) -0.035(13) 0.34(3) 0.026(16) -0.096(17) 0.23(2) 0.021(15) -0.045(14)
0.010(16) 0 0 0 0 0 0 0 0 0 0.981515 0.90(3) 0.90(3) 0.90(3) 0.90(3) 0.90(3)
C(1A) 3.88(7) 0 0.044(16) 0.092(18) -0.094(17) -0.004(12) 0.001(11) 0.044(11)
-0.162(17) 0.002(11) 0.18(2) -0.020(11) -0.070(14) 0.077(16) -0.011(11)
0.032(11) 0.018(12) 0 0 0 0 0 0 0 0 0 0.994(7) 1.01(4) 1.01(4) 1.01(4) 1.01(4)
1.01(4)
C(3A) 4.14(8) 0 -0.061(18) 0.012(18) -0.003(16) 0.046(13) -0.005(11) 0.027(12)
-0.151(17) 0.006(12) 0.28(3) -0.020(12) -0.068(14) 0.19(2) -0.004(12)
-0.004(12) -0.032(14) 0 0 0 0 0 0 0 0 0 0.991(6) 0.96(3) 0.96(3) 0.96(3)
0.96(3) 0.96(3)
C(16A) 3.53(7) 0 -0.053(14) 0.069(15) -0.025(14) 0.074(12) -0.009(11)
-0.022(11) -0.104(12) 0.007(10) 0.170(19) 0.012(10) -0.001(10) 0.100(14)
-0.005(10) 0.014(10) 0.005(10) 0 0 0 0 0 0 0 0 0 1.012(6) 1.08(4) 1.08(4)
1.08(4) 1.08(4) 1.08(4)
C(4A) 4.05(5) 0 0.080(17) 0.055(18) -0.028(18) 0.133(15) -0.003(13) -0.030(13)
-0.165(14) 0.026(13) 0.227(19) 0.020(14) -0.031(14) 0.189(16) 0.007(14)
-0.010(13) 0.011(14) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(10A) 4.09(4) 0 -0.013(18) 0.034(18) -0.032(18) 0.134(14) 0.012(13) 0.013(14)
-0.191(15) -0.022(14) 0.199(17) -0.020(14) -0.046(14) 0.163(16) 0.031(14)
-0.042(14) -0.009(15) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(5A) 4.48(4) 0 0.039(17) 0.028(17) -0.002(17) 0.100(14) 0.006(14) -0.013(13)
-0.174(14) 0.028(14) 0.234(16) 0.015(13) -0.036(13) 0.150(15) -0.002(14)
-0.023(13) -0.028(14) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(15A) 4.15(5) 0 -0.061(19) -0.015(18) -0.027(19) 0.101(15) 0.022(13)
-0.010(13) -0.159(14) -0.002(13) 0.214(19) -0.008(14) -0.022(14) 0.199(16)
0.032(14) 0.017(13) -0.019(15) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12)
0.930(12) 0.930(12) 0.930(12)
C(19A) 3.59(8) 0 0.002(12) 0.020(11) 0.070(14) 0.044(12) 0.029(11) 0.003(10)
-0.074(10) -0.008(9) 0.159(16) -0.040(9) -0.056(10) 0.060(10) -0.028(8)
0.006(7) 0.033(8) 0 0 0 0 0 0 0 0 0 1.018(6) 1.29(5) 1.29(5) 1.29(5) 1.29(5)
1.29(5)
C(9A) 4.03(4) 0 -0.049(18) -0.034(18) 0.023(17) 0.126(14) 0.028(13) 0.015(14)
-0.175(14) -0.011(13) 0.251(17) 0.009(14) -0.016(14) 0.198(17) 0.006(15)
-0.022(13) -0.012(15) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(8A) 4.27(5) 0 -0.035(18) 0.038(18) -0.022(18) 0.098(15) 0.011(14) -0.012(14)
-0.159(15) 0.022(15) 0.216(17) 0.034(14) 0.011(14) 0.098(16) 0.036(15)
-0.004(14) 0.002(15) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(22A) 3.71(7) 0 0.053(17) 0.014(17) -0.11(2) -0.062(18) -0.120(17) -0.027(15)
0.055(15) -0.112(15) 0.28(3) -0.038(18) -0.045(16) -0.031(16) 0.073(17)
-0.011(14) -0.25(2) 0 0 0 0 0 0 0 0 0 1.012(9) 1.00(3) 1.00(3) 1.00(3) 1.00(3)
1.00(3)
C(14A) 4.32(4) 0 -0.047(18) -0.035(17) 0.063(17) 0.104(14) 0.016(14) -0.037(13)
-0.142(13) -0.001(13) 0.261(16) -0.051(14) 0.011(13) 0.130(15) -0.012(14)
0.005(13) -0.002(14) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(13A) 4.35(5) 0 0.036(18) 0.039(17) 0.037(18) 0.099(16) -0.031(15) 0.001(14)
-0.142(15) 0.000(14) 0.231(18) 0.016(15) -0.047(14) 0.124(15) 0.013(14)
-0.041(14) -0.011(15) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(21A) 4.41(5) 0 0.12(2) -0.01(3) 0.03(2) 0.20(2) -0.02(2) 0.001(19) -0.19(2)
0.007(19) 0.44(3) -0.04(2) -0.05(2) 0.23(2) 0.04(2) 0.11(2) -0.11(2) 0 0 0 0 0
0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(20A) 4.54(5) 0 -0.13(2) -0.14(3) 0.01(3) 0.18(2) 0.07(2) -0.03(2) -0.20(2)
0.00(2) 0.50(3) 0.12(2) -0.04(2) 0.23(2) -0.03(2) -0.10(2) 0.04(2) 0 0 0 0 0 0
0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(11A) 4.34(5) 0 0.084(18) 0.027(18) 0.003(17) 0.063(14) 0.005(14) -0.020(14)
-0.194(15) -0.008(13) 0.267(16) 0.043(14) 0.065(14) 0.153(16) -0.088(14)
-0.032(13) -0.017(15) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(17A) 4.62(5) 0 0.09(2) -0.10(3) 0.01(3) 0.16(2) -0.008(19) 0.040(19)
-0.181(19) -0.047(18) 0.43(2) 0.00(2) 0.06(2) 0.26(2) 0.01(2) 0.08(2) 0.00(2) 0
0 0 0 0 0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(6A) 4.29(4) 0 -0.07(2) -0.054(18) 0.029(18) 0.109(17) 0.008(16) -0.026(15)
-0.138(17) 0.047(16) 0.278(18) -0.028(16) -0.030(15) 0.088(17) -0.050(15)
-0.023(16) 0.004(16) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(18A) 4.44(6) 0 0.13(2) 0.00(3) -0.02(3) 0.11(2) -0.012(19) 0.04(2) -0.20(2)
0.032(19) 0.34(3) -0.01(2) 0.00(2) 0.09(2) -0.02(2) 0.00(2) 0.05(2) 0 0 0 0 0 0
0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(7A) 4.16(5) 0 0.08(2) 0.07(2) 0.023(18) 0.056(15) 0.022(16) 0.021(16)
-0.196(18) 0.007(17) 0.312(17) -0.030(16) -0.005(15) 0.155(18) -0.025(17)
-0.012(17) 0.031(19) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(12A) 4.27(5) 0 -0.060(18) -0.022(19) 0.012(17) 0.040(14) -0.031(14) 0.022(15)
-0.169(16) 0.027(16) 0.197(16) 0.039(13) 0.010(15) 0.124(16) 0.000(15)
0.026(16) 0.052(16) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(3B) 4.22(8) 0 0.02(2) 0.11(3) 0.07(3) 0.09(2) -0.043(19) 0.03(2) -0.20(3)
0.010(18) 0.41(5) -0.03(2) -0.13(3) 0.29(4) 0.01(2) -0.01(2) -0.03(2) 0 0 0 0 0
0 0 0 0 0.977(7) 0.78(2) 0.78(2) 0.78(2) 0.78(2) 0.78(2)
C(2B) 4.21(7) 0 -0.026(15) -0.055(17) -0.007(17) 0.121(15) 0.020(12) 0.059(12)
-0.125(14) 0.003(11) 0.28(3) 0.029(12) -0.048(13) 0.21(2) 0.015(13) -0.010(12)
-0.009(11) 0 0 0 0 0 0 0 0 0 0.983(6) 0.98(3) 0.98(3) 0.98(3) 0.98(3) 0.98(3)
C(1B) 3.85(9) 0 -0.045(15) 0.032(17) -0.046(17) 0.030(12) -0.014(11) 0.053(12)
-0.151(17) 0.017(11) 0.23(3) -0.010(12) -0.088(16) 0.123(19) 0.024(12)
0.008(11) -0.026(11) 0 0 0 0 0 0 0 0 0 0.994(7) 1.01(4) 1.01(4) 1.01(4) 1.01(4)
1.01(4)
C(16B) 3.46(7) 0 -0.013(13) 0.066(15) 0.055(15) 0.091(12) -0.003(11) 0.012(10)
-0.124(13) -0.020(10) 0.137(17) 0.001(10) -0.003(9) 0.120(15) 0.025(10)
-0.008(9) -0.012(9) 0 0 0 0 0 0 0 0 0 1.012(6) 1.08(4) 1.08(4) 1.08(4) 1.08(4)
1.08(4)
C(10B) 4.20(5) 0 -0.017(17) -0.08(2) -0.066(19) 0.085(15) -0.008(13) 0.026(14)
-0.197(16) -0.001(14) 0.35(2) 0.002(15) -0.041(16) 0.280(18) -0.067(16)
0.066(15) 0.111(16) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(21B) 4.52(5) 0 0.04(2) -0.03(3) 0.03(3) 0.104(18) 0.026(18) 0.043(18)
-0.218(18) -0.030(18) 0.42(2) 0.02(2) 0.02(2) 0.25(2) 0.03(2) 0.02(2) 0.01(2) 0
0 0 0 0 0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(4B) 3.95(5) 0 0.030(17) -0.06(2) 0.06(2) 0.120(16) 0.005(14) 0.004(14)
-0.132(14) 0.013(13) 0.28(2) -0.024(15) -0.056(16) 0.196(17) -0.035(14)
-0.018(15) 0.012(13) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(22B) 4.05(8) 0 -0.14(2) -0.062(18) -0.039(17) -0.033(16) 0.070(15) 0.057(15)
0.038(15) 0.092(16) 0.29(3) -0.044(17) -0.030(15) 0.023(15) -0.077(17)
0.083(16) -0.19(2) 0 0 0 0 0 0 0 0 0 0.975(8) 0.97(3) 0.97(3) 0.97(3) 0.97(3)
0.97(3)
C(17B) 4.43(6) 0 -0.02(2) 0.03(3) -0.02(2) 0.117(18) 0.002(18) 0.058(18)
-0.223(19) 0.000(18) 0.38(2) 0.04(2) 0.03(2) 0.31(2) 0.01(2) 0.01(2) -0.06(2) 0
0 0 0 0 0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(15B) 4.01(5) 0 -0.025(17) 0.00(2) -0.050(19) 0.113(16) -0.005(14) -0.039(14)
-0.134(14) 0.010(13) 0.164(17) 0.047(16) 0.026(17) 0.152(16) -0.080(14)
0.004(15) 0.005(13) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(19B) 3.56(7) 0 -0.016(11) 0.045(12) -0.005(10) 0.058(9) 0.005(9) -0.007(9)
-0.085(10) -0.021(9) 0.098(11) 0.001(7) 0.007(7) 0.090(11) 0.000(8) -0.004(7)
0.007(7) 0 0 0 0 0 0 0 0 0 1.018(6) 1.29(5) 1.29(5) 1.29(5) 1.29(5) 1.29(5)
C(5B) 4.46(5) 0 0.060(17) 0.015(18) 0.147(18) 0.159(15) 0.003(14) -0.008(14)
-0.126(14) 0.003(14) 0.314(17) 0.070(15) 0.035(14) 0.205(15) 0.030(15)
0.034(14) 0.011(14) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(20B) 4.46(5) 0 -0.04(2) -0.06(3) 0.15(2) 0.174(18) 0.016(17) 0.036(19)
-0.256(19) -0.007(19) 0.39(2) -0.03(2) 0.07(2) 0.24(2) 0.00(2) 0.03(2) -0.03(2)
0 0 0 0 0 0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(9B) 3.95(5) 0 -0.008(17) 0.19(2) 0.05(2) 0.143(15) -0.007(13) -0.074(15)
-0.141(14) 0.016(14) 0.126(16) 0.010(14) -0.045(16) 0.095(15) 0.001(15)
-0.016(15) -0.123(15) 0 0 0 0 0 0 0 0 0 0.987(2) 0.930(12) 0.930(12) 0.930(12)
0.930(12) 0.930(12)
C(18B) 4.40(5) 0 0.07(2) -0.13(3) 0.03(3) 0.156(19) -0.020(19) 0.042(18)
-0.259(19) 0.021(18) 0.43(2) -0.03(2) 0.01(2) 0.24(2) -0.04(2) 0.05(2) 0.06(2)
0 0 0 0 0 0 0 0 0 0.955(2) 0.820(7) 0.820(7) 0.820(7) 0.820(7) 0.820(7)
C(8B) 4.52(5) 0 0.020(16) 0.207(19) -0.074(18) 0.088(15) 0.025(13) -0.040(14)
-0.200(15) -0.003(14) 0.303(17) -0.012(14) 0.102(16) 0.252(16) 0.034(15)
0.013(13) -0.080(14) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(7B) 4.29(5) 0 0.029(17) -0.27(2) 0.045(19) 0.042(15) 0.047(13) 0.103(17)
-0.175(16) -0.013(16) 0.247(17) -0.051(15) 0.075(17) 0.179(16) -0.063(15)
-0.087(16) 0.063(16) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(6B) 4.18(5) 0 -0.114(18) 0.13(2) 0.130(19) 0.064(17) 0.047(16) -0.019(15)
-0.128(16) -0.031(15) 0.105(17) -0.031(16) 0.025(17) 0.099(16) -0.133(16)
0.059(16) 0.066(15) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(14B) 4.61(5) 0 0.098(17) -0.012(17) -0.049(18) 0.101(16) 0.029(14) 0.002(14)
-0.143(14) 0.014(14) 0.341(17) 0.069(16) -0.033(15) 0.105(15) 0.125(15)
0.016(15) -0.043(14) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(11B) 4.25(5) 0 0.103(17) -0.02(2) 0.047(19) 0.126(16) -0.045(15) -0.051(16)
-0.139(16) 0.057(16) 0.253(17) 0.023(16) 0.027(17) 0.142(17) 0.004(16)
-0.042(16) 0.003(15) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(13B) 4.27(5) 0 -0.140(19) -0.09(2) -0.10(2) 0.131(18) 0.047(16) 0.009(16)
-0.173(18) 0.025(16) 0.227(19) -0.183(18) -0.064(17) 0.060(18) -0.145(17)
-0.025(18) -0.024(17) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
C(12B) 4.24(5) 0 0.05(2) 0.17(2) 0.019(18) 0.090(15) 0.020(16) -0.049(17)
-0.19(2) 0.067(19) 0.321(18) -0.029(16) -0.120(17) 0.151(18) -0.100(18)
-0.25(2) -0.060(19) 0 0 0 0 0 0 0 0 0 0.9712(16) 0.977(9) 0.977(9) 0.977(9)
0.977(9) 0.977(9)
H(5A) 0.720(18) 0 -0.006(14) 0.015(13) 0.082(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(8A) 0.71(2) 0 -0.004(15) -0.004(15) 0.107(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(14A) 0.711(19) 0 -0.023(14) 0.024(14) 0.090(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(13A) 0.658(19) 0 0.023(14) -0.016(14) 0.084(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(21A) 0.531(19) 0 0.031(14) 0.019(13) 0.094(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(20A) 0.49(2) 0 0.020(14) 0.024(15) 0.088(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(11A) 0.67(2) 0 -0.030(14) 0.004(14) 0.069(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(17A) 0.534(19) 0 0.001(13) 0.000(14) 0.062(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(6A) 0.619(19) 0 0.043(15) 0.030(14) 0.060(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(18A) 0.62(2) 0 0.038(15) -0.027(15) 0.077(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(7A) 0.69(2) 0 -0.018(15) 0.024(14) 0.164(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(12A) 0.679(19) 0 -0.004(14) -0.010(14) 0.116(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(1A) 0.541(18) 0 -0.026(12) -0.048(11) 0.118(13) 0.0713 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.315187 1.315187 1.315187 1.315187 1.315187 1.315187
H(21B) 0.637(19) 0 0.036(13) 0.025(13) 0.064(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(17B) 0.666(19) 0 0.018(14) -0.015(15) 0.136(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(5B) 0.598(18) 0 0.008(13) -0.020(14) 0.061(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(20B) 0.583(19) 0 -0.042(13) -0.021(14) 0.110(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(18B) 0.58(2) 0 -0.022(14) -0.015(15) 0.112(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(8B) 0.686(19) 0 -0.007(13) -0.023(15) 0.109(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(7B) 0.69(2) 0 -0.007(13) -0.046(15) 0.148(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(6B) 0.611(19) 0 0.034(12) 0.057(14) 0.068(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(14B) 0.590(18) 0 0.068(12) -0.010(13) 0.107(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(11B) 0.582(19) 0 0.034(13) -0.032(13) 0.019(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(13B) 0.59(2) 0 -0.011(13) 0.021(13) 0.174(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(12B) 0.564(18) 0 -0.023(14) 0.054(14) 0.071(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1.295233 1.295233 1.295233 1.295233 1.295233 1.295233
H(1B) 0.75(2) 0 0.049(14) 0.012(15) 0.270(18) 0.07(3) 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 1.170097 1.170097 1.170097 1.170097 1.170097 1.170097

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
F(1A) C(22A) Z F(1A) F(3A) Y
F(2A) C(22A) Z F(2A) F(1A) Y
F(3A) C(22A) Z F(3A) F(1A) Y
F(2B) C(22B) Z F(2B) F(1B) Y
F(3B) C(22B) Z F(3B) F(2B) Y
F(1B) C(22B) Z F(1B) F(2B) Y
N(2A) C(2A) Z N(2A) C(3A) Y
N(1A) H(1A) Z N(1A) C(2A) Y
N(1B) H(1B) Z N(1B) C(2B) Y
N(2B) C(2B) Z N(2B) C(3B) Y
C(2A) N(2A) Z C(2A) N(1A) Y
C(1A) N(1A) Z C(1A) C(3A) Y
C(3A) N(2A) Z C(3A) C(1A) Y
C(16A) C(17A) Z C(16A) C(21A) Y
C(4A) C(5A) Z C(4A) C(9A) Y
C(10A) C(11A) Z C(10A) C(15A) Y
C(5A) H(5A) Z C(5A) C(6A) Y
C(15A) C(14A) Z C(15A) C(10A) Y
C(19A) C(18A) Z C(19A) C(20A) Y
C(9A) C(8A) Z C(9A) C(4A) Y
C(8A) H(8A) Z C(8A) C(7A) Y
C(22A) F(2A) Z C(22A) F(1A) Y
C(14A) H(14A) Z C(14A) C(13A) Y
C(13A) H(13A) Z C(13A) C(14A) Y
C(21A) H(21A) Z C(21A) C(20A) Y
C(20A) H(20A) Z C(20A) C(21A) Y
C(11A) H(11A) Z C(11A) C(12A) Y
C(17A) H(17A) Z C(17A) C(18A) Y
C(6A) H(6A) Z C(6A) C(5A) Y
C(18A) H(18A) Z C(18A) C(19A) Y
C(7A) H(7A) Z C(7A) C(8A) Y
C(12A) H(12A) Z C(12A) C(11A) Y
C(3B) N(2B) Z C(3B) C(1B) Y
C(2B) N(2B) Z C(2B) N(1B) Y
C(1B) N(1B) Z C(1B) C(3B) Y
C(16B) C(17B) Z C(16B) C(21B) Y
C(10B) C(11B) Z C(10B) C(15B) Y
C(21B) H(21B) Z C(21B) C(20B) Y
C(4B) C(5B) Z C(4B) C(9B) Y
C(22B) F(3B) Z C(22B) F(1B) Y
C(17B) H(17B) Z C(17B) C(18B) Y
C(15B) C(14B) Z C(15B) C(10B) Y
C(19B) C(18B) Z C(19B) C(20B) Y
C(5B) H(5B) Z C(5B) C(6B) Y
C(20B) H(20B) Z C(20B) C(21B) Y
C(9B) C(8B) Z C(9B) C(4B) Y
C(18B) H(18B) Z C(18B) C(17B) Y
C(8B) H(8B) Z C(8B) C(7B) Y
C(7B) H(7B) Z C(7B) C(8B) Y
C(6B) H(6B) Z C(6B) C(5B) Y
C(14B) H(14B) Z C(14B) C(13B) Y
C(11B) H(11B) Z C(11B) C(12B) Y
C(13B) H(13B) Z C(13B) C(14B) Y
C(12B) H(12B) Z C(12B) C(11B) Y
H(5A) C(5A) Z H(5A) C(6A) Y
H(8A) C(8A) Z H(8A) C(7A) Y
H(14A) C(14A) Z H(14A) C(13A) Y
H(13A) C(13A) Z H(13A) C(14A) Y
H(21A) C(21A) Z H(21A) C(20A) Y
H(20A) C(20A) Z H(20A) C(21A) Y
H(11A) C(11A) Z H(11A) C(12A) Y
H(17A) C(17A) Z H(17A) C(18A) Y
H(6A) C(6A) Z H(6A) C(5A) Y
H(18A) C(18A) Z H(18A) C(19A) Y
H(7A) C(7A) Z H(7A) C(8A) Y
H(12A) C(12A) Z H(12A) C(11A) Y
H(1A) N(1A) Z H(1A) C(2A) Y
H(21B) C(21B) Z H(21B) C(20B) Y
H(17B) C(17B) Z H(17B) C(18B) Y
H(5B) C(5B) Z H(5B) C(6B) Y
H(20B) C(20B) Z H(20B) C(21B) Y
H(18B) C(18B) Z H(18B) C(17B) Y
H(8B) C(8B) Z H(8B) C(7B) Y
H(7B) C(7B) Z H(7B) C(8B) Y
H(6B) C(6B) Z H(6B) C(5B) Y
H(14B) C(14B) Z H(14B) C(13B) Y
H(11B) C(11B) Z H(11B) C(12B) Y
H(13B) C(13B) Z H(13B) C(14B) Y
H(12B) C(12B) Z H(12B) C(11B) Y
H(1B) N(1B) Z H(1B) C(2B) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F(1A) C(22A) 1.3329(5) 1_555 1_555 yes
F(2A) C(22A) 1.3467(9) 1_555 1_555 yes
F(3A) C(22A) 1.3600(13) 1_555 1_555 yes
F(2B) C(22B) 1.3467(6) 1_555 1_555 yes
F(3B) C(22B) 1.3293(7) 1_555 1_555 yes
F(1B) C(22B) 1.3436(8) 1_555 1_555 yes
N(2A) C(2A) 1.3340(3) 1_555 1_555 yes
N(2A) C(3A) 1.3824(3) 1_555 1_555 yes
N(1A) C(2A) 1.3628(3) 1_555 1_555 yes
N(1A) C(1A) 1.3774(3) 1_555 1_555 yes
N(1A) H(1A) 1.0340 1_555 1_555 yes
N(1B) C(2B) 1.3650(3) 1_555 1_555 yes
N(1B) C(1B) 1.3778(3) 1_555 1_555 yes
N(1B) H(1B) 1.0390 1_555 1_555 yes
N(2B) C(3B) 1.3814(3) 1_555 1_555 yes
N(2B) C(2B) 1.3287(3) 1_555 1_555 yes
C(2A) C(16A) 1.4656(3) 1_555 1_555 yes
C(1A) C(3A) 1.3842(3) 1_555 1_555 yes
C(1A) C(15A) 1.4306(3) 1_555 1_555 yes
C(3A) C(4A) 1.4335(3) 1_555 1_555 yes
C(16A) C(21A) 1.4025(4) 1_555 1_555 yes
C(16A) C(17A) 1.3964(3) 1_555 1_555 yes
C(4A) C(5A) 1.4086(3) 1_555 1_555 yes
C(4A) C(9A) 1.4207(3) 1_555 1_555 yes
C(10A) C(15A) 1.4227(3) 1_555 1_555 yes
C(10A) C(9A) 1.4655(3) 1_555 1_555 yes
C(10A) C(11A) 1.4105(3) 1_555 1_555 yes
C(5A) C(6A) 1.3812(4) 1_555 1_555 yes
C(5A) H(5A) 1.0820 1_555 1_555 yes
C(15A) C(14A) 1.4099(3) 1_555 1_555 yes
C(19A) C(22A) 1.4941(4) 1_555 1_555 yes
C(19A) C(20A) 1.3947(5) 1_555 1_555 yes
C(19A) C(18A) 1.3910(5) 1_555 1_555 yes
C(9A) C(8A) 1.4107(3) 1_555 1_555 yes
C(8A) C(7A) 1.3847(5) 1_555 1_555 yes
C(8A) H(8A) 1.0750 1_555 1_555 yes
C(14A) C(13A) 1.3835(4) 1_555 1_555 yes
C(14A) H(14A) 1.0760 1_555 1_555 yes
C(13A) C(12A) 1.4043(4) 1_555 1_555 yes
C(13A) H(13A) 1.0900 1_555 1_555 yes
C(21A) C(20A) 1.3863(3) 1_555 1_555 yes
C(21A) H(21A) 1.0800 1_555 1_555 yes
C(20A) H(20A) 1.091 1_555 1_555 yes
C(11A) C(12A) 1.3831(4) 1_555 1_555 yes
C(11A) H(11A) 1.0710 1_555 1_555 yes
C(17A) C(18A) 1.3946(3) 1_555 1_555 yes
C(17A) H(17A) 1.087 1_555 1_555 yes
C(6A) C(7A) 1.4045(5) 1_555 1_555 yes
C(6A) H(6A) 1.0850 1_555 1_555 yes
C(18A) H(18A) 1.0690 1_555 1_555 yes
C(7A) H(7A) 1.0810 1_555 1_555 yes
C(12A) H(12A) 1.078 1_555 1_555 yes
C(3B) C(1B) 1.3828(3) 1_555 1_555 yes
C(3B) C(4B) 1.4363(3) 1_555 1_555 yes
C(2B) C(16B) 1.4658(3) 1_555 1_555 yes
C(1B) C(15B) 1.4316(3) 1_555 1_555 yes
C(16B) C(21B) 1.4007(3) 1_555 1_555 yes
C(16B) C(17B) 1.3999(3) 1_555 1_555 yes
C(10B) C(15B) 1.4203(3) 1_555 1_555 yes
C(10B) C(9B) 1.4666(4) 1_555 1_555 yes
C(10B) C(11B) 1.4088(4) 1_555 1_555 yes
C(21B) C(20B) 1.3910(3) 1_555 1_555 yes
C(21B) H(21B) 1.073 1_555 1_555 yes
C(4B) C(5B) 1.4063(4) 1_555 1_555 yes
C(4B) C(9B) 1.4241(3) 1_555 1_555 yes
C(22B) C(19B) 1.4993(4) 1_555 1_555 yes
C(17B) C(18B) 1.3902(3) 1_555 1_555 yes
C(17B) H(17B) 1.0820 1_555 1_555 yes
C(15B) C(14B) 1.4103(4) 1_555 1_555 yes
C(19B) C(20B) 1.3936(4) 1_555 1_555 yes
C(19B) C(18B) 1.3903(4) 1_555 1_555 yes
C(5B) C(6B) 1.3841(4) 1_555 1_555 yes
C(5B) H(5B) 1.096 1_555 1_555 yes
C(20B) H(20B) 1.0790 1_555 1_555 yes
C(9B) C(8B) 1.4101(3) 1_555 1_555 yes
C(18B) H(18B) 1.094 1_555 1_555 yes
C(8B) C(7B) 1.3786(5) 1_555 1_555 yes
C(8B) H(8B) 1.077 1_555 1_555 yes
C(7B) C(6B) 1.4040(5) 1_555 1_555 yes
C(7B) H(7B) 1.082 1_555 1_555 yes
C(6B) H(6B) 1.0960 1_555 1_555 yes
C(14B) C(13B) 1.3811(4) 1_555 1_555 yes
C(14B) H(14B) 1.084 1_555 1_555 yes
C(11B) C(12B) 1.3959(6) 1_555 1_555 yes
C(11B) H(11B) 1.073 1_555 1_555 yes
C(13B) C(12B) 1.4050(6) 1_555 1_555 yes
C(13B) H(13B) 1.0910 1_555 1_555 yes
C(12B) H(12B) 1.080 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2A) N(2A) C(3A) 104.79(2) 1_555 1_555 1_555 yes
C(2A) N(1A) C(1A) 106.895(17) 1_555 1_555 1_555 yes
C(2A) N(1A) H(1A) 122.82 1_555 1_555 1_555 yes
C(1A) N(1A) H(1A) 130.28 1_555 1_555 1_555 yes
C(2B) N(1B) C(1B) 107.002(18) 1_555 1_555 1_555 yes
C(2B) N(1B) H(1B) 125.04 1_555 1_555 1_555 yes
C(1B) N(1B) H(1B) 127.70 1_555 1_555 1_555 yes
C(3B) N(2B) C(2B) 105.392(19) 1_555 1_555 1_555 yes
N(2A) C(2A) N(1A) 112.214(18) 1_555 1_555 1_555 yes
N(2A) C(2A) C(16A) 124.63(2) 1_555 1_555 1_555 yes
N(1A) C(2A) C(16A) 123.036(19) 1_555 1_555 1_555 yes
N(1A) C(1A) C(3A) 105.873(18) 1_555 1_555 1_555 yes
N(1A) C(1A) C(15A) 130.51(2) 1_555 1_555 1_555 yes
C(3A) C(1A) C(15A) 123.57(2) 1_555 1_555 1_555 yes
N(2A) C(3A) C(1A) 110.203(19) 1_555 1_555 1_555 yes
N(2A) C(3A) C(4A) 128.45(2) 1_555 1_555 1_555 yes
C(1A) C(3A) C(4A) 121.344(19) 1_555 1_555 1_555 yes
C(2A) C(16A) C(21A) 118.61(2) 1_555 1_555 1_555 yes
C(2A) C(16A) C(17A) 122.09(2) 1_555 1_555 1_555 yes
C(21A) C(16A) C(17A) 119.27(2) 1_555 1_555 1_555 yes
C(3A) C(4A) C(5A) 122.38(2) 1_555 1_555 1_555 yes
C(3A) C(4A) C(9A) 117.128(19) 1_555 1_555 1_555 yes
C(5A) C(4A) C(9A) 120.48(2) 1_555 1_555 1_555 yes
C(15A) C(10A) C(9A) 120.680(18) 1_555 1_555 1_555 yes
C(15A) C(10A) C(11A) 117.37(2) 1_555 1_555 1_555 yes
C(9A) C(10A) C(11A) 121.94(2) 1_555 1_555 1_555 yes
C(4A) C(5A) C(6A) 120.53(3) 1_555 1_555 1_555 yes
C(4A) C(5A) H(5A) 119.69 1_555 1_555 1_555 yes
C(6A) C(5A) H(5A) 119.78 1_555 1_555 1_555 yes
C(1A) C(15A) C(10A) 116.210(19) 1_555 1_555 1_555 yes
C(1A) C(15A) C(14A) 123.23(2) 1_555 1_555 1_555 yes
C(10A) C(15A) C(14A) 120.56(2) 1_555 1_555 1_555 yes
C(22A) C(19A) C(20A) 119.19(4) 1_555 1_555 1_555 yes
C(22A) C(19A) C(18A) 120.30(4) 1_555 1_555 1_555 yes
C(20A) C(19A) C(18A) 120.51(3) 1_555 1_555 1_555 yes
C(4A) C(9A) C(10A) 120.853(19) 1_555 1_555 1_555 yes
C(4A) C(9A) C(8A) 117.50(2) 1_555 1_555 1_555 yes
C(10A) C(9A) C(8A) 121.65(2) 1_555 1_555 1_555 yes
C(9A) C(8A) C(7A) 121.38(3) 1_555 1_555 1_555 yes
C(9A) C(8A) H(8A) 119.29 1_555 1_555 1_555 yes
C(7A) C(8A) H(8A) 119.33 1_555 1_555 1_555 yes
F(1A) C(22A) F(2A) 104.36(5) 1_555 1_555 1_555 yes
F(1A) C(22A) F(3A) 105.77(9) 1_555 1_555 1_555 yes
F(1A) C(22A) C(19A) 112.61(2) 1_555 1_555 1_555 yes
F(2A) C(22A) F(3A) 109.85(10) 1_555 1_555 1_555 yes
F(2A) C(22A) C(19A) 112.92(4) 1_555 1_555 1_555 yes
F(3A) C(22A) C(19A) 110.91(5) 1_555 1_555 1_555 yes
C(15A) C(14A) C(13A) 120.38(3) 1_555 1_555 1_555 yes
C(15A) C(14A) H(14A) 119.91 1_555 1_555 1_555 yes
C(13A) C(14A) H(14A) 119.70 1_555 1_555 1_555 yes
C(14A) C(13A) C(12A) 119.65(3) 1_555 1_555 1_555 yes
C(14A) C(13A) H(13A) 120.23 1_555 1_555 1_555 yes
C(12A) C(13A) H(13A) 120.13 1_555 1_555 1_555 yes
C(16A) C(21A) C(20A) 120.72(2) 1_555 1_555 1_555 yes
C(16A) C(21A) H(21A) 119.49 1_555 1_555 1_555 yes
C(20A) C(21A) H(21A) 119.79 1_555 1_555 1_555 yes
C(19A) C(20A) C(21A) 119.45(3) 1_555 1_555 1_555 yes
C(19A) C(20A) H(20A) 120.14 1_555 1_555 1_555 yes
C(21A) C(20A) H(20A) 120.40 1_555 1_555 1_555 yes
C(10A) C(11A) C(12A) 121.62(3) 1_555 1_555 1_555 yes
C(10A) C(11A) H(11A) 119.39 1_555 1_555 1_555 yes
C(12A) C(11A) H(11A) 118.99 1_555 1_555 1_555 yes
C(16A) C(17A) C(18A) 120.15(2) 1_555 1_555 1_555 yes
C(16A) C(17A) H(17A) 119.92 1_555 1_555 1_555 yes
C(18A) C(17A) H(17A) 119.93 1_555 1_555 1_555 yes
C(5A) C(6A) C(7A) 119.56(3) 1_555 1_555 1_555 yes
C(5A) C(6A) H(6A) 120.45 1_555 1_555 1_555 yes
C(7A) C(6A) H(6A) 119.98 1_555 1_555 1_555 yes
C(19A) C(18A) C(17A) 119.87(3) 1_555 1_555 1_555 yes
C(19A) C(18A) H(18A) 120.23 1_555 1_555 1_555 yes
C(17A) C(18A) H(18A) 119.91 1_555 1_555 1_555 yes
C(8A) C(7A) C(6A) 120.45(3) 1_555 1_555 1_555 yes
C(8A) C(7A) H(7A) 119.58 1_555 1_555 1_555 yes
C(6A) C(7A) H(7A) 119.97 1_555 1_555 1_555 yes
C(13A) C(12A) C(11A) 120.39(2) 1_555 1_555 1_555 yes
C(13A) C(12A) H(12A) 119.76 1_555 1_555 1_555 yes
C(11A) C(12A) H(12A) 119.85 1_555 1_555 1_555 yes
N(2B) C(3B) C(1B) 109.891(18) 1_555 1_555 1_555 yes
N(2B) C(3B) C(4B) 128.517(19) 1_555 1_555 1_555 yes
C(1B) C(3B) C(4B) 121.481(19) 1_555 1_555 1_555 yes
N(1B) C(2B) N(2B) 111.792(19) 1_555 1_555 1_555 yes
N(1B) C(2B) C(16B) 123.435(19) 1_555 1_555 1_555 yes
N(2B) C(2B) C(16B) 124.743(19) 1_555 1_555 1_555 yes
N(1B) C(1B) C(3B) 105.901(18) 1_555 1_555 1_555 yes
N(1B) C(1B) C(15B) 130.87(2) 1_555 1_555 1_555 yes
C(3B) C(1B) C(15B) 123.22(2) 1_555 1_555 1_555 yes
C(2B) C(16B) C(21B) 120.37(2) 1_555 1_555 1_555 yes
C(2B) C(16B) C(17B) 120.296(19) 1_555 1_555 1_555 yes
C(21B) C(16B) C(17B) 119.33(2) 1_555 1_555 1_555 yes
C(15B) C(10B) C(9B) 120.63(2) 1_555 1_555 1_555 yes
C(15B) C(10B) C(11B) 117.76(3) 1_555 1_555 1_555 yes
C(9B) C(10B) C(11B) 121.57(2) 1_555 1_555 1_555 yes
C(16B) C(21B) C(20B) 120.39(2) 1_555 1_555 1_555 yes
C(16B) C(21B) H(21B) 119.67 1_555 1_555 1_555 yes
C(20B) C(21B) H(21B) 119.94 1_555 1_555 1_555 yes
C(3B) C(4B) C(5B) 122.80(2) 1_555 1_555 1_555 yes
C(3B) C(4B) C(9B) 117.03(2) 1_555 1_555 1_555 yes
C(5B) C(4B) C(9B) 120.13(2) 1_555 1_555 1_555 yes
F(2B) C(22B) F(3B) 106.90(5) 1_555 1_555 1_555 yes
F(2B) C(22B) F(1B) 103.81(7) 1_555 1_555 1_555 yes
F(2B) C(22B) C(19B) 111.46(3) 1_555 1_555 1_555 yes
F(3B) C(22B) F(1B) 109.12(7) 1_555 1_555 1_555 yes
F(3B) C(22B) C(19B) 112.59(4) 1_555 1_555 1_555 yes
F(1B) C(22B) C(19B) 112.46(4) 1_555 1_555 1_555 yes
C(16B) C(17B) C(18B) 120.28(2) 1_555 1_555 1_555 yes
C(16B) C(17B) H(17B) 119.6 1_555 1_555 1_555 yes
C(18B) C(17B) H(17B) 120.1 1_555 1_555 1_555 yes
C(1B) C(15B) C(10B) 116.39(2) 1_555 1_555 1_555 yes
C(1B) C(15B) C(14B) 123.18(2) 1_555 1_555 1_555 yes
C(10B) C(15B) C(14B) 120.42(2) 1_555 1_555 1_555 yes
C(22B) C(19B) C(20B) 120.54(2) 1_555 1_555 1_555 yes
C(22B) C(19B) C(18B) 118.86(3) 1_555 1_555 1_555 yes
C(20B) C(19B) C(18B) 120.57(2) 1_555 1_555 1_555 yes
C(4B) C(5B) C(6B) 120.58(3) 1_555 1_555 1_555 yes
C(4B) C(5B) H(5B) 119.84 1_555 1_555 1_555 yes
C(6B) C(5B) H(5B) 119.58 1_555 1_555 1_555 yes
C(21B) C(20B) C(19B) 119.58(2) 1_555 1_555 1_555 yes
C(21B) C(20B) H(20B) 120.0 1_555 1_555 1_555 yes
C(19B) C(20B) H(20B) 120.4 1_555 1_555 1_555 yes
C(10B) C(9B) C(4B) 120.734(19) 1_555 1_555 1_555 yes
C(10B) C(9B) C(8B) 121.50(2) 1_555 1_555 1_555 yes
C(4B) C(9B) C(8B) 117.74(2) 1_555 1_555 1_555 yes
C(17B) C(18B) C(19B) 119.82(2) 1_555 1_555 1_555 yes
C(17B) C(18B) H(18B) 119.93 1_555 1_555 1_555 yes
C(19B) C(18B) H(18B) 120.25 1_555 1_555 1_555 yes
C(9B) C(8B) C(7B) 121.46(3) 1_555 1_555 1_555 yes
C(9B) C(8B) H(8B) 119.40 1_555 1_555 1_555 yes
C(7B) C(8B) H(8B) 119.14 1_555 1_555 1_555 yes
C(8B) C(7B) C(6B) 120.43(2) 1_555 1_555 1_555 yes
C(8B) C(7B) H(7B) 119.87 1_555 1_555 1_555 yes
C(6B) C(7B) H(7B) 119.70 1_555 1_555 1_555 yes
C(5B) C(6B) C(7B) 119.64(3) 1_555 1_555 1_555 yes
C(5B) C(6B) H(6B) 120.44 1_555 1_555 1_555 yes
C(7B) C(6B) H(6B) 119.92 1_555 1_555 1_555 yes
C(15B) C(14B) C(13B) 120.69(3) 1_555 1_555 1_555 yes
C(15B) C(14B) H(14B) 119.74 1_555 1_555 1_555 yes
C(13B) C(14B) H(14B) 119.57 1_555 1_555 1_555 yes
C(10B) C(11B) C(12B) 120.93(3) 1_555 1_555 1_555 yes
C(10B) C(11B) H(11B) 120.29 1_555 1_555 1_555 yes
C(12B) C(11B) H(11B) 118.77 1_555 1_555 1_555 yes
C(14B) C(13B) C(12B) 119.35(3) 1_555 1_555 1_555 yes
C(14B) C(13B) H(13B) 120.78 1_555 1_555 1_555 yes
C(12B) C(13B) H(13B) 119.87 1_555 1_555 1_555 yes
C(11B) C(12B) C(13B) 120.63(3) 1_555 1_555 1_555 yes
C(11B) C(12B) H(12B) 119.28 1_555 1_555 1_555 yes
C(13B) C(12B) H(12B) 120.09 1_555 1_555 1_555 yes


_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# 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_4CF3PIM_1P_T_Neutron
_database_code_depnum_ccdc_archive 'CCDC 2541178'
loop_
_audit_author_name
_audit_author_address
'Parthapratim Munshi'
;Shiv Nadar University
India
;
_audit_update_record             
;
2026-03-25 deposited with the CCDC.	2026-06-03 downloaded from the CCDC.
;
_audit_creation_date             2025-05-14
_audit_creation_method           'CRYSTALS_ver_14.61_build_7809 + LAUEG'

_oxford_structure_analysis_title 4CF3PIM_P41_100K
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_exptl_special_details           
; 
 The crystal was placed in the cold stream of an Oxford 
Cryosystems open-flow type nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. The device 
used was manufactured by Oxford Cryosystems to provide a 
9mm wide cold-stream in a collaboration between ANSTO and 
Oxford Cryosystems
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   14.4058(5)
_cell_length_b                   14.4058(5)
_cell_length_c                   15.8555(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3290.4(3)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z+1/4
-x,-y,z+1/2
y,-x,z+3/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484
'ILL Blue Book'
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409
'ILL Blue Book'
F 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.6540
'ILL Blue Book'
N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600
'ILL Blue Book'


_cell_formula_units_Z            8

# Given Formula = C176 H104 F24 N16 
# Dc =      1.46 Fooo =   1104.00 Mu =      1.11 M =   2898.82
# Found Formula = C176 H104 F24 N16 
# Dc =      1.46 FOOO =   1104.00 Mu =      1.11 M =   2898.82

_chemical_formula_sum            'C22 H13 F3 N2'
_chemical_formula_moiety         'C22 H13 F3 N2'
_chemical_compound_source        .
_chemical_formula_weight         362.34


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00
_cell_measurement_temperature    100

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_max          ?

_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1104

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2018a)'

# If a reference occurs more than once, delete the author 
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003) and LAUEG'
_diffrn_measurement_details      '16 images, exposure time 267 minutes'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_reflns_number_total             8632
_diffrn_reflns_av_R_equivalents  0.127
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8632 
# Theoretical number of reflections is about 20740 


_diffrn_reflns_theta_min         2.250
_diffrn_measured_fraction_theta_max 0.812

_diffrn_measured_fraction_theta_full 0.820

_diffrn_radiation_wavelength     0.80
_diffrn_reflns_theta_full        89.90
_diffrn_reflns_theta_max         90.00
_diffrn_reflns_resolution_max    1.82
_diffrn_reflns_av_unetI/netI     0.1585
_diffrn_reflns_number            134826
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              1
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              28
_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION - merged as triclinic:
  HKL generation: wav = 0.800 to 1.600, d-space > 0.550
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged to a triclinic set
  Merge statistics using final weights:
    R = 6.1 ( 5.6)%  wR2 = 9.4 ( 7.8)%  GOOF = 1.2  (36751 reflns > 4 sig)
    R =11.6 (11.6)%  wR2 =15.2 (14.8)%  GOOF = 1.0  (all 134826 reflns)
  Summary of refineable correction factors:
    File scale factor    min=-16.2%  max= 40.1%  ave= -7.3%  st.dev.= 13.1%
    Wavelength spectra   min= -4.4%  max=  3.9%  ave=  0.4%  st.dev.=  1.1%
    Refined efficiency   min= -6.8%  max= 24.0%  ave= -0.5%  st.dev.=  7.2%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     geom #heavy,direct,difmap,geom,iterative
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.23
_refine_diff_density_max         1.27

_computing_data_collection       'MAATEL control program'
_computing_cell_refinement       'LaueG (Piltz, 2018b)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2018b)'

# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>3.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     721
_refine_ls_number_reflns         4735
_oxford_refine_ls_R_factor_ref   0.0505
_refine_ls_R_factor_all          0.0505
_refine_ls_wR_factor_ref         0.0246
_refine_ls_wR_factor_all         0.0246
_refine_ls_goodness_of_fit_ref   0.8050
_refine_ls_shift/su_max          0.0006192
_refine_ls_shift/su_mean         0.0000577


# Computed with I/sigma = -10 
_oxford_reflns_number_all        8319
_oxford_refine_ls_R_factor_all   0.1297
_oxford_refine_ls_wR_factor_all  0.0432

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5377
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_gt          0.0261


# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F1 F 1.39343(16) 0.5822(2) 0.19981(16) 0.0452 1.0000 Uani . . . . . .
F2 F 1.3636(2) 0.7207(2) 0.1612(2) 0.0678 1.0000 Uani . . . . . .
F3 F 1.32038(16) 0.60651(16) 0.08473(14) 0.0353 1.0000 Uani . . . . . .
N1 N 0.97047(7) 0.62290(7) 0.42517(8) 0.0185 1.0000 Uani . . . . . .
N2 N 0.89663(7) 0.63939(7) 0.30230(8) 0.0190 1.0000 Uani . . . . . .
C1 C 0.87765(10) 0.62649(10) 0.44374(10) 0.0182 1.0000 Uani . . . . . .
C2 C 0.97873(10) 0.63112(10) 0.33969(10) 0.0176 1.0000 Uani . . . . . .
C3 C 0.83256(10) 0.63770(10) 0.36705(10) 0.0180 1.0000 Uani . . . . . .
C4 C 0.73345(10) 0.63891(10) 0.36226(10) 0.0193 1.0000 Uani . . . . . .
C5 C 0.68620(11) 0.65010(11) 0.28539(11) 0.0242 1.0000 Uani . . . . . .
C6 C 0.59081(12) 0.64987(13) 0.28285(12) 0.0298 1.0000 Uani . . . . . .
C7 C 0.54023(12) 0.63937(13) 0.35733(12) 0.0320 1.0000 Uani . . . . . .
C8 C 0.58593(11) 0.62900(13) 0.43356(12) 0.0292 1.0000 Uani . . . . . .
C9 C 0.68341(11) 0.62879(11) 0.43839(11) 0.0224 1.0000 Uani . . . . . .
C10 C 0.73203(10) 0.61838(10) 0.51926(10) 0.0195 1.0000 Uani . . . . . .
C11 C 0.68413(12) 0.60933(12) 0.59600(11) 0.0270 1.0000 Uani . . . . . .
C12 C 0.73112(12) 0.59991(12) 0.67180(11) 0.0282 1.0000 Uani . . . . . .
C13 C 0.82834(12) 0.59837(12) 0.67377(11) 0.0276 1.0000 Uani . . . . . .
C14 C 0.87709(12) 0.60710(12) 0.59960(10) 0.0241 1.0000 Uani . . . . . .
C15 C 0.83022(10) 0.61746(11) 0.52253(10) 0.0195 1.0000 Uani . . . . . .
C16 C 1.06857(10) 0.63023(10) 0.29649(10) 0.0189 1.0000 Uani . . . . . .
C17 C 1.15157(10) 0.61054(12) 0.33851(11) 0.0232 1.0000 Uani . . . . . .
C18 C 1.23544(11) 0.61181(12) 0.29573(11) 0.0254 1.0000 Uani . . . . . .
C19 C 1.23721(11) 0.63246(12) 0.21000(11) 0.0243 1.0000 Uani . . . . . .
C20 C 1.15560(11) 0.65200(12) 0.16755(11) 0.0259 1.0000 Uani . . . . . .
C21 C 1.07166(11) 0.65121(12) 0.21015(11) 0.0248 1.0000 Uani . . . . . .
C22 C 1.32768(12) 0.63584(13) 0.16381(12) 0.0305 1.0000 Uani . . . . . .
H1 H 1.0233(2) 0.6094(2) 0.4676(2) 0.0305 1.0000 Uani . . . . . .
H5 H 0.7261(3) 0.6585(3) 0.2281(2) 0.0425 1.0000 Uani . . . . . .
H6 H 0.5545(3) 0.6591(3) 0.2235(3) 0.0486 1.0000 Uani . . . . . .
H7 H 0.4652(3) 0.6399(4) 0.3558(3) 0.0538 1.0000 Uani . . . . . .
H8 H 0.5447(3) 0.6220(3) 0.4897(3) 0.0517 1.0000 Uani . . . . . .
H11 H 0.6098(3) 0.6100(3) 0.5972(3) 0.0476 1.0000 Uani . . . . . .
H12 H 0.6919(3) 0.5933(3) 0.7294(3) 0.0495 1.0000 Uani . . . . . .
H13 H 0.8645(3) 0.5901(3) 0.7337(3) 0.0496 1.0000 Uani . . . . . .
H14 H 0.9518(3) 0.6065(3) 0.6008(2) 0.0441 1.0000 Uani . . . . . .
H17 H 1.1516(2) 0.5944(3) 0.4055(2) 0.0410 1.0000 Uani . . . . . .
H18 H 1.2984(3) 0.5962(4) 0.3285(3) 0.0508 1.0000 Uani . . . . . .
H20 H 1.1570(3) 0.6684(3) 0.1004(2) 0.0494 1.0000 Uani . . . . . .
H21 H 1.0084(3) 0.6691(3) 0.1774(2) 0.0424 1.0000 Uani . . . . . .
F4 F 0.00004(17) 0.09556(17) 0.44322(18) 0.0424 1.0000 Uani . . . . . .
F5 F 0.0615(2) 0.14914(16) 0.33109(16) 0.0469 1.0000 Uani . . . . . .
F6 F 0.14578(18) 0.08310(16) 0.42562(19) 0.0462 1.0000 Uani . . . . . .
N3 N 0.12708(7) 0.49964(7) 0.66932(8) 0.0181 1.0000 Uani . . . . . .
N4 N 0.11122(8) 0.57347(7) 0.54644(8) 0.0184 1.0000 Uani . . . . . .
C23 C 0.13155(10) 0.59256(9) 0.68665(10) 0.0169 1.0000 Uani . . . . . .
C24 C 0.11472(10) 0.49128(10) 0.58405(9) 0.0174 1.0000 Uani . . . . . .
C25 C 0.12284(10) 0.63747(10) 0.60992(10) 0.0167 1.0000 Uani . . . . . .
C26 C 0.12364(10) 0.73688(10) 0.60420(10) 0.0179 1.0000 Uani . . . . . .
C27 C 0.11790(11) 0.78389(11) 0.52699(11) 0.0234 1.0000 Uani . . . . . .
C28 C 0.11834(13) 0.87957(11) 0.52416(11) 0.0264 1.0000 Uani . . . . . .
C29 C 0.12452(13) 0.93022(12) 0.59905(12) 0.0281 1.0000 Uani . . . . . .
C30 C 0.13131(12) 0.88515(11) 0.67573(11) 0.0260 1.0000 Uani . . . . . .
C31 C 0.13193(10) 0.78733(10) 0.68078(10) 0.0191 1.0000 Uani . . . . . .
C32 C 0.14283(11) 0.73907(10) 0.76154(10) 0.0201 1.0000 Uani . . . . . .
C33 C 0.15579(11) 0.78731(11) 0.83784(10) 0.0232 1.0000 Uani . . . . . .
C34 C 0.16816(12) 0.74100(12) 0.91350(11) 0.0266 1.0000 Uani . . . . . .
C35 C 0.16845(13) 0.64375(12) 0.91532(11) 0.0269 1.0000 Uani . . . . . .
C36 C 0.15608(11) 0.59460(11) 0.84194(10) 0.0229 1.0000 Uani . . . . . .
C37 C 0.14283(10) 0.64090(10) 0.76466(10) 0.0181 1.0000 Uani . . . . . .
C38 C 0.10601(10) 0.40172(10) 0.54092(10) 0.0181 1.0000 Uani . . . . . .
C39 C 0.13309(11) 0.31869(10) 0.57975(10) 0.0227 1.0000 Uani . . . . . .
C40 C 0.12385(12) 0.23469(11) 0.53775(11) 0.0250 1.0000 Uani . . . . . .
C41 C 0.08787(10) 0.23231(10) 0.45681(10) 0.0205 1.0000 Uani . . . . . .
C42 C 0.06113(11) 0.31381(10) 0.41713(10) 0.0226 1.0000 Uani . . . . . .
C43 C 0.07052(11) 0.39798(10) 0.45887(10) 0.0214 1.0000 Uani . . . . . .
C44 C 0.07406(12) 0.14049(11) 0.41386(12) 0.0273 1.0000 Uani . . . . . .
H3 H 0.1241(2) 0.4458(2) 0.7128(2) 0.0316 1.0000 Uani . . . . . .
H27 H 0.1151(3) 0.7438(3) 0.4683(2) 0.0409 1.0000 Uani . . . . . .
H28 H 0.1145(3) 0.9162(3) 0.4637(3) 0.0454 1.0000 Uani . . . . . .
H29 H 0.1236(4) 1.0053(3) 0.5973(3) 0.0562 1.0000 Uani . . . . . .
H30 H 0.1359(3) 0.9264(3) 0.7322(3) 0.0474 1.0000 Uani . . . . . .
H33 H 0.1564(3) 0.8618(2) 0.8388(3) 0.0429 1.0000 Uani . . . . . .
H34 H 0.1787(3) 0.7803(3) 0.9707(2) 0.0472 1.0000 Uani . . . . . .
H35 H 0.1800(3) 0.6063(3) 0.9742(2) 0.0470 1.0000 Uani . . . . . .
H36 H 0.1573(3) 0.5194(2) 0.8433(2) 0.0423 1.0000 Uani . . . . . .
H39 H 0.1598(3) 0.3196(3) 0.6435(2) 0.0457 1.0000 Uani . . . . . .
H40 H 0.1460(3) 0.1706(3) 0.5688(3) 0.0493 1.0000 Uani . . . . . .
H42 H 0.0313(3) 0.3123(2) 0.3547(2) 0.0419 1.0000 Uani . . . . . .
H43 H 0.0486(3) 0.4607(2) 0.4283(2) 0.0420 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3866(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 . C22 . 1.350(3) yes
F2 . C22 . 1.328(3) yes
F3 . C22 . 1.327(3) yes
N1 . C1 . 1.3701(18) yes
N1 . C2 . 1.3657(17) yes
N1 . H1 . 1.035(3) no
N2 . C2 . 1.3284(18) yes
N2 . C3 . 1.3808(18) yes
C1 . C3 . 1.388(2) yes
C1 . C15 . 1.430(2) yes
C2 . C16 . 1.464(2) yes
C3 . C4 . 1.430(2) yes
C4 . C5 . 1.405(2) yes
C4 . C9 . 1.413(2) yes
C5 . C6 . 1.375(2) yes
C5 . H5 . 1.082(4) no
C6 . C7 . 1.396(3) yes
C6 . H6 . 1.085(4) no
C7 . C8 . 1.384(3) yes
C7 . H7 . 1.081(4) no
C8 . C9 . 1.406(2) yes
C8 . H8 . 1.075(4) no
C9 . C10 . 1.469(2) yes
C10 . C11 . 1.405(2) yes
C10 . C15 . 1.415(2) yes
C11 . C12 . 1.386(2) yes
C11 . H11 . 1.072(4) no
C12 . C13 . 1.401(3) yes
C12 . H12 . 1.078(4) no
C13 . C14 . 1.375(2) yes
C13 . H13 . 1.090(5) no
C14 . C15 . 1.404(2) yes
C14 . H14 . 1.077(4) no
C16 . C17 . 1.398(2) yes
C16 . C21 . 1.403(2) yes
C17 . C18 . 1.386(2) yes
C17 . H17 . 1.088(4) no
C18 . C19 . 1.392(2) yes
C18 . H18 . 1.069(4) no
C19 . C20 . 1.384(2) yes
C19 . C22 . 1.496(2) yes
C20 . C21 . 1.385(2) yes
C20 . H20 . 1.091(4) no
C21 . H21 . 1.080(4) no
F4 . C44 . 1.331(3) yes
F5 . C44 . 1.331(3) yes
F6 . C44 . 1.336(3) yes
N3 . C23 . 1.3681(17) yes
N3 . C24 . 1.3691(17) yes
N3 . H3 . 1.038(3) no
N4 . C24 . 1.3267(17) yes
N4 . C25 . 1.3752(17) yes
C23 . C25 . 1.384(2) yes
C23 . C37 . 1.429(2) yes
C24 . C38 . 1.466(2) yes
C25 . C26 . 1.435(2) yes
C26 . C27 . 1.402(2) yes
C26 . C31 . 1.420(2) yes
C27 . C28 . 1.379(2) yes
C27 . H27 . 1.095(4) no
C28 . C29 . 1.397(2) yes
C28 . H28 . 1.096(4) no
C29 . C30 . 1.382(2) yes
C29 . H29 . 1.081(4) no
C30 . C31 . 1.411(2) yes
C30 . H30 . 1.077(5) no
C31 . C32 . 1.465(2) yes
C32 . C33 . 1.408(2) yes
C32 . C37 . 1.415(2) yes
C33 . C34 . 1.384(2) yes
C33 . H33 . 1.074(4) no
C34 . C35 . 1.401(2) yes
C34 . H34 . 1.080(4) no
C35 . C36 . 1.374(2) yes
C35 . H35 . 1.090(4) no
C36 . C37 . 1.408(2) yes
C36 . H36 . 1.083(4) no
C38 . C39 . 1.401(2) yes
C38 . C43 . 1.399(2) yes
C39 . C40 . 1.388(2) yes
C39 . H39 . 1.081(4) no
C40 . C41 . 1.385(2) yes
C40 . H40 . 1.094(4) no
C41 . C42 . 1.387(2) yes
C41 . C44 . 1.501(2) yes
C42 . C43 . 1.388(2) yes
C42 . H42 . 1.079(4) no
C43 . H43 . 1.073(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C2 . 107.17(11) yes
C1 . N1 . H1 . 125.9(2) no
C2 . N1 . H1 . 126.7(2) no
C2 . N2 . C3 . 105.18(11) yes
N1 . C1 . C3 . 105.83(12) yes
N1 . C1 . C15 . 130.60(13) yes
C3 . C1 . C15 . 123.53(13) yes
N1 . C2 . N2 . 111.90(12) yes
N1 . C2 . C16 . 122.72(12) yes
N2 . C2 . C16 . 125.38(12) yes
C1 . C3 . N2 . 109.91(12) yes
C1 . C3 . C4 . 121.01(13) yes
N2 . C3 . C4 . 128.88(13) yes
C3 . C4 . C5 . 122.08(13) yes
C3 . C4 . C9 . 117.56(13) yes
C5 . C4 . C9 . 120.36(14) yes
C4 . C5 . C6 . 120.62(15) yes
C4 . C5 . H5 . 118.9(2) no
C6 . C5 . H5 . 120.5(2) no
C5 . C6 . C7 . 119.82(16) yes
C5 . C6 . H6 . 120.4(3) no
C7 . C6 . H6 . 119.7(3) no
C6 . C7 . C8 . 120.14(16) yes
C6 . C7 . H7 . 120.1(3) no
C8 . C7 . H7 . 119.7(3) no
C7 . C8 . C9 . 121.51(16) yes
C7 . C8 . H8 . 118.1(3) no
C9 . C8 . H8 . 120.4(3) no
C4 . C9 . C8 . 117.55(15) yes
C4 . C9 . C10 . 120.85(13) yes
C8 . C9 . C10 . 121.60(14) yes
C9 . C10 . C11 . 122.10(14) yes
C9 . C10 . C15 . 120.63(13) yes
C11 . C10 . C15 . 117.28(14) yes
C10 . C11 . C12 . 121.35(15) yes
C10 . C11 . H11 . 120.4(3) no
C12 . C11 . H11 . 118.2(3) no
C11 . C12 . C13 . 120.60(14) yes
C11 . C12 . H12 . 119.2(3) no
C13 . C12 . H12 . 120.2(3) no
C12 . C13 . C14 . 119.34(16) yes
C12 . C13 . H13 . 119.9(3) no
C14 . C13 . H13 . 120.7(3) no
C13 . C14 . C15 . 120.54(15) yes
C13 . C14 . H14 . 119.7(2) no
C15 . C14 . H14 . 119.8(2) no
C1 . C15 . C10 . 116.40(13) yes
C1 . C15 . C14 . 122.70(14) yes
C10 . C15 . C14 . 120.89(14) yes
C2 . C16 . C17 . 122.33(13) yes
C2 . C16 . C21 . 118.87(13) yes
C17 . C16 . C21 . 118.80(14) yes
C16 . C17 . C18 . 120.65(14) yes
C16 . C17 . H17 . 120.6(2) no
C18 . C17 . H17 . 118.8(2) no
C17 . C18 . C19 . 119.80(15) yes
C17 . C18 . H18 . 119.9(3) no
C19 . C18 . H18 . 120.3(3) no
C18 . C19 . C20 . 120.20(14) yes
C18 . C19 . C22 . 120.08(15) yes
C20 . C19 . C22 . 119.70(14) yes
C19 . C20 . C21 . 120.19(14) yes
C19 . C20 . H20 . 120.2(3) no
C21 . C20 . H20 . 119.6(3) no
C16 . C21 . C20 . 120.36(15) yes
C16 . C21 . H21 . 119.6(2) no
C20 . C21 . H21 . 120.0(2) no
C19 . C22 . F1 . 112.69(17) yes
C19 . C22 . F2 . 112.63(18) yes
F1 . C22 . F2 . 105.5(2) yes
C19 . C22 . F3 . 112.53(16) yes
F1 . C22 . F3 . 105.83(19) yes
F2 . C22 . F3 . 107.1(2) yes
C23 . N3 . C24 . 106.88(10) yes
C23 . N3 . H3 . 126.8(2) no
C24 . N3 . H3 . 125.8(2) no
C24 . N4 . C25 . 105.34(11) yes
N3 . C23 . C25 . 106.06(12) yes
N3 . C23 . C37 . 131.00(12) yes
C25 . C23 . C37 . 122.93(13) yes
N3 . C24 . N4 . 111.74(12) yes
N3 . C24 . C38 . 123.32(12) yes
N4 . C24 . C38 . 124.94(12) yes
C23 . C25 . N4 . 109.95(12) yes
C23 . C25 . C26 . 121.43(13) yes
N4 . C25 . C26 . 128.59(12) yes
C25 . C26 . C27 . 122.48(13) yes
C25 . C26 . C31 . 117.22(13) yes
C27 . C26 . C31 . 120.29(13) yes
C26 . C27 . C28 . 120.74(14) yes
C26 . C27 . H27 . 119.3(2) no
C28 . C27 . H27 . 119.9(2) no
C27 . C28 . C29 . 119.66(15) yes
C27 . C28 . H28 . 120.6(3) no
C29 . C28 . H28 . 119.7(3) no
C28 . C29 . C30 . 120.47(15) yes
C28 . C29 . H29 . 120.0(3) no
C30 . C29 . H29 . 119.5(3) no
C29 . C30 . C31 . 121.30(15) yes
C29 . C30 . H30 . 118.4(3) no
C31 . C30 . H30 . 120.3(3) no
C26 . C31 . C30 . 117.51(14) yes
C26 . C31 . C32 . 120.88(12) yes
C30 . C31 . C32 . 121.60(13) yes
C31 . C32 . C33 . 122.07(13) yes
C31 . C32 . C37 . 120.31(13) yes
C33 . C32 . C37 . 117.60(14) yes
C32 . C33 . C34 . 121.60(14) yes
C32 . C33 . H33 . 120.4(3) no
C34 . C33 . H33 . 118.0(3) no
C33 . C34 . C35 . 120.01(14) yes
C33 . C34 . H34 . 119.6(3) no
C35 . C34 . H34 . 120.4(3) no
C34 . C35 . C36 . 119.83(15) yes
C34 . C35 . H35 . 120.8(2) no
C36 . C35 . H35 . 119.3(2) no
C35 . C36 . C37 . 120.69(14) yes
C35 . C36 . H36 . 119.8(2) no
C37 . C36 . H36 . 119.5(2) no
C23 . C37 . C32 . 117.18(13) yes
C23 . C37 . C36 . 122.54(13) yes
C32 . C37 . C36 . 120.26(13) yes
C24 . C38 . C39 . 121.53(13) yes
C24 . C38 . C43 . 119.93(13) yes
C39 . C38 . C43 . 118.54(13) yes
C38 . C39 . C40 . 120.46(13) yes
C38 . C39 . H39 . 120.0(3) no
C40 . C39 . H39 . 119.5(3) no
C39 . C40 . C41 . 120.16(14) yes
C39 . C40 . H40 . 119.4(3) no
C41 . C40 . H40 . 120.4(3) no
C40 . C41 . C42 . 120.24(14) yes
C40 . C41 . C44 . 119.47(14) yes
C42 . C41 . C44 . 120.24(14) yes
C41 . C42 . C43 . 119.76(13) yes
C41 . C42 . H42 . 120.7(2) no
C43 . C42 . H42 . 119.6(2) no
C38 . C43 . C42 . 120.84(14) yes
C38 . C43 . H43 . 119.7(2) no
C42 . C43 . H43 . 119.5(2) no
C41 . C44 . F6 . 112.30(17) yes
C41 . C44 . F4 . 112.08(17) yes
F6 . C44 . F4 . 105.6(2) yes
C41 . C44 . F5 . 112.51(17) yes
F6 . C44 . F5 . 107.5(2) yes
F4 . C44 . F5 . 106.3(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H1 . N4 1_655 173.8(3) 1.035(3) 1.852(3) 2.884(2) yes
C14 . H14 . N4 1_655 156.2(3) 1.077(4) 2.498(4) 3.510(2) yes
C14 . H14 . C25 1_655 169.0(3) 1.077(4) 2.508(4) 3.571(2) yes
C17 . H17 . N4 1_655 164.8(3) 1.088(4) 2.328(3) 3.390(2) yes
C21 . H21 . C39 3_664 167.7(3) 1.080(4) 2.566(4) 3.628(2) yes
N3 . H3 . N2 3_665 170.0(3) 1.038(3) 1.900(3) 2.928(2) yes
C36 . H36 . N2 3_665 154.7(3) 1.083(4) 2.502(4) 3.512(2) yes
C36 . H36 . C3 3_665 171.2(3) 1.083(4) 2.300(4) 3.374(2) yes
C43 . H43 . N1 1_455 153.6(3) 1.073(4) 2.594(3) 3.586(2) yes



_vrf_EXPT009_I                   
;
PROBLEM: No crystal dimensions have been given.
RESPONSE: ...
;
_vrf_PLAT183_I                   
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: ...
;
_vrf_PLAT184_I                   
;
PROBLEM: Missing _cell_measurement_theta_min   Value ....     Please Do !  
RESPONSE: ...
;
_vrf_PLAT185_I                   
;
PROBLEM: Missing _cell_measurement_theta_max   Value ....     Please Do !  
RESPONSE: ...
;
_vrf_PLAT699_I                   
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: ...
;
_vrf_PLAT992_I                   
;
PROBLEM: Repd & Actual _reflns_number_gt Values Differ by        642 Check 
RESPONSE: there is an issue with the correct reading of CRYSTALS generated CIFs including that the embedded 
structure factor file is not correctly read
;
_vrf_DIFMN02_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: the test values are wrong for neutron diffraction 
this is a very clear result - an unaccounted for hydrogen 
atom would be of the order of -3 to -4
;
_vrf_CRYSC01_I                   
;
PROBLEM: The word below has not been recognised as a standard
RESPONSE: ...
;
_vrf_DIFMN03_I                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: the test values are wrong for neutron diffraction 
this is a very clear result - an unaccounted for hydrogen 
atom would be of the order of -3 to -4

;
_vrf_DIFMX02_I                   
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: the test values are wrong for neutron diffraction 
this is a very clear result - an unaccounted for hydrogen 
atom would be of the order of -3 to -4

;
_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: The value of Rint is not a validly set limit.  
In this case the merging R for the 36751 data greater than 
4 sigma of the 134826 measured data of 6% is extremely good
and the all data merge value is remarkably good.
This is Laue neutron data accumulated on an image plate and
the data reduction has been taken to the highest resolution
accessible
;
_vrf_PLAT089_I                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       6.57 Note  
RESPONSE: For all atoms including H refined anisotropically 
this is a very good ratio and the esds of the derived 
parameters demonstrate that the data appropriately underpin 
the refinement as reprted here
;
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact  H8       ..H11      .       1.95 Ang.  
RESPONSE: This results from the application of X-ray 
biased results.  The values are real.
;
_vrf_PLAT411_I                   
;
PROBLEM: Short Inter H...H Contact  H5       ..H39      .       2.14 Ang.  
RESPONSE: This results from the application of X-ray 
biased results.  The values are real.

;
