#------------------------------------------------------------------------------
#$Date: 2025-07-04 22:11:47 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250648.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250648
loop_
_publ_author_name
'Zhang, Feng-Wen'
'Xie, Yu-Lan'
'Liu, Pei-Guo'
'Li, Meng-Qiang'
'Yang, Yi-Xuan'
'Ni, Hao-Fei'
'Teri, Gele'
'Zhu, Ming'
'Wang, Chang-Feng'
'Zhang, Yi'
'Fu, Da-Wei'
_publ_section_title
;
 Three-dimensional metal-free perovskite with switchable dielectric
 behaviors
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2810
_journal_page_last               2814
_journal_paper_doi               10.1039/D5CE00294J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '6(B0.5 F2), H4 N, C5 H14 N2'
_chemical_formula_sum            'C5 H18 B3 F12 N3'
_chemical_formula_weight         380.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-15 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.064(2)
_cell_length_b                   14.486(2)
_cell_length_c                   20.686(6)
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      59.48
_cell_measurement_theta_min      3.73
_cell_volume                     3015.8(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      303.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.441
_diffrn_reflns_theta_min         3.725
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1704 before and 0.1003 after correction.
The Ratio of minimum to maximum transmission is 0.5852.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0214P)²+12.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1776
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00294j2.cif
_cod_data_source_block           cu_zfw_149_303k_0m_a
_cod_original_cell_volume        3015.5(12)
_cod_database_code               7250648
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
B5 \\sim F3 \\sim F13 \\sim F7 \\sim F15 \\sim F2 \\sim F17 \\sim F9 \\sim F19:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(F7)=Sof(F15)=Sof(F17)=Sof(F9)=1-FVAR(1)
 Sof(F3)=Sof(F13)=Sof(F2)=Sof(F19)=FVAR(1)
 Fixed Sof: H1D(0.5) H1E(0.5) H1F(0.5) H4D(0.5) H4E(0.5) H4F(0.5)
4.a Riding coordinates:
 N1(H1C,H1D,H1E), N1(H1F), N4(H4C,H4D,H4E), N4(H4F)
4.b Ternary CH refined with riding coordinates:
 N2(H2)
4.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C3(H3C,H3D)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5392(5) 0.250000 0.3091(2) 0.0759(13) Uani 1 2 d S T P . .
F4 F 0.5190(3) 0.3271(2) 0.21518(16) 0.0758(10) Uani 1 1 d . . . . .
N1 N 0.8138(5) 0.250000 0.3740(2) 0.0418(11) Uani 1 2 d S T P . .
H1C H 0.902203 0.250000 0.373306 0.050 Uiso 1 2 d R U P . .
H1D H 0.785013 0.300170 0.394546 0.050 Uiso 0.5 1 d R U P . .
H1E H 0.785013 0.199830 0.394546 0.050 Uiso 0.5 1 d R U P . .
H1F H 0.808653 0.258940 0.331536 0.050 Uiso 0.5 1 d R U P . .
F6 F 0.7091(4) 0.250000 0.2373(2) 0.0894(16) Uani 1 2 d S T P . .
N4 N 0.6738(5) 0.750000 0.3722(2) 0.0454(12) Uani 1 2 d S T P . .
H4C H 0.718798 0.750000 0.335133 0.054 Uiso 1 2 d R U P . .
H4D H 0.622918 0.699830 0.374203 0.054 Uiso 0.5 1 d R U P . .
H4E H 0.622918 0.800170 0.374203 0.054 Uiso 0.5 1 d R U P . .
H4F H 0.750928 0.761060 0.391753 0.054 Uiso 0.5 1 d R U P . .
F8 F 0.5451(4) 0.3269(2) 0.54353(19) 0.1024(14) Uani 1 1 d . . . . .
F10 F 0.7270(4) 0.250000 0.5124(3) 0.0950(17) Uani 1 2 d S T P . .
F12 F 0.9559(4) 0.6735(3) 0.5512(2) 0.1011(13) Uani 1 1 d . . . . .
F14 F 0.5492(5) 0.250000 0.4495(2) 0.107(2) Uani 1 2 d S T P . .
N2 N 0.2090(4) 0.5657(3) 0.38012(18) 0.0471(9) Uani 1 1 d . . . . .
H2 H 0.280252 0.611209 0.374626 0.057 Uiso 1 1 calc R U . . .
F16 F 0.9323(4) 0.6731(2) 0.1938(2) 0.1118(15) Uani 1 1 d . . . . .
F18 F 0.9017(6) 0.750000 0.2853(2) 0.111(2) Uani 1 2 d S T P . .
F20 F 0.7719(6) 0.750000 0.5760(3) 0.124(2) Uani 1 2 d S T P . .
N3 N 0.3705(5) 0.4026(3) 0.3684(2) 0.0771(15) Uani 1 1 d . . . . .
H3A H 0.450590 0.377770 0.362663 0.092 Uiso 1 1 calc R U . . .
H3B H 0.312183 0.356803 0.372642 0.092 Uiso 1 1 calc R U . . .
C1 C 0.2429(6) 0.5077(4) 0.4370(3) 0.0674(15) Uani 1 1 d . . . . .
H1A H 0.248118 0.546311 0.475212 0.081 Uiso 1 1 calc R U . . .
H1B H 0.173161 0.462535 0.443852 0.081 Uiso 1 1 calc R U . . .
F5 F 0.8523(8) 0.750000 0.4755(3) 0.160(3) Uani 1 2 d S T P . .
C4 C 0.2060(6) 0.5071(4) 0.3212(3) 0.0749(17) Uani 1 1 d . . . . .
H4A H 0.186938 0.545219 0.283821 0.090 Uiso 1 1 calc R U . . .
H4B H 0.135555 0.461732 0.325227 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3356(6) 0.4587(4) 0.3114(3) 0.0749(17) Uani 1 1 d . . . . .
H5A H 0.329678 0.419150 0.273664 0.090 Uiso 1 1 calc R U . . .
H5B H 0.404860 0.503883 0.303675 0.090 Uiso 1 1 calc R U . . .
B1 B 0.5918(8) 0.250000 0.5121(4) 0.0505(18) Uani 1 2 d S T P . .
F11 F 0.7466(6) 0.750000 0.2141(4) 0.164(3) Uani 1 2 d S T P . .
B4 B 0.8815(7) 0.750000 0.5364(4) 0.0522(19) Uani 1 2 d S T P . .
B5 B 0.7352(6) 0.4953(4) 0.3711(3) 0.0593(14) Uani 1 1 d . U . . .
B3 B 0.5729(8) 0.250000 0.2442(4) 0.0515(18) Uani 1 2 d S T P . .
B2 B 0.8800(9) 0.750000 0.2211(4) 0.057(2) Uani 1 2 d S T P . .
C3 C 0.3708(7) 0.4595(5) 0.4278(3) 0.089(2) Uani 1 1 d . . . . .
H3C H 0.387902 0.420233 0.464871 0.107 Uiso 1 1 calc R U . . .
H3D H 0.441770 0.504627 0.425199 0.107 Uiso 1 1 calc R U . . .
C2 C 0.0832(5) 0.6170(5) 0.3903(3) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.011372 0.573991 0.395382 0.134 Uiso 1 1 calc R U . . .
H2B H 0.066199 0.655830 0.353578 0.134 Uiso 1 1 calc R U . . .
H2C H 0.090494 0.654389 0.428428 0.134 Uiso 1 1 calc R U . . .
F3 F 0.7489(11) 0.5595(7) 0.4184(5) 0.105(3) Uani 0.518(5) 1 d . U P A 1
F13 F 0.6531(6) 0.4354(5) 0.3394(4) 0.081(2) Uani 0.518(5) 1 d . U P A 1
F7 F 0.7853(9) 0.5597(5) 0.3263(3) 0.091(2) Uani 0.482(5) 1 d . U P A 2
F15 F 0.6632(9) 0.4257(6) 0.4008(6) 0.119(3) Uani 0.482(5) 1 d . U P A 2
F2 F 0.8399(8) 0.4507(5) 0.4005(5) 0.097(2) Uani 0.518(5) 1 d . U P A 1
F17 F 0.8452(8) 0.4630(6) 0.3460(5) 0.099(3) Uani 0.482(5) 1 d . U P A 2
F9 F 0.6682(10) 0.5450(8) 0.4166(6) 0.098(3) Uani 0.482(5) 1 d . U P A 2
F19 F 0.6537(11) 0.5397(8) 0.3289(4) 0.133(3) Uani 0.518(5) 1 d . U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1C N1 H1F 92.4 . . ?
H1C N1 H1F 92.4 . 7_565 ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 124.8 . 7_565 ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . 7_565 ?
H1E N1 H1F 124.8 . . ?
H1F N1 H1F 16.7 . 7_565 ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4C N4 H4F 87.0 . 7_575 ?
H4C N4 H4F 87.0 . . ?
H4D N4 H4E 109.5 . . ?
H4D N4 H4F 128.8 . . ?
H4D N4 H4F 109.5 . 7_575 ?
H4E N4 H4F 109.5 . . ?
H4E N4 H4F 128.8 . 7_575 ?
H4F N4 H4F 20.7 . 7_575 ?
C1 N2 H2 107.7 . . ?
C1 N2 C4 109.3(4) . . ?
C4 N2 H2 107.7 . . ?
C2 N2 H2 107.7 . . ?
C2 N2 C1 111.6(4) . . ?
C2 N2 C4 112.7(4) . . ?
H3A N3 H3B 108.0 . . ?
C5 N3 H3A 109.5 . . ?
C5 N3 H3B 109.5 . . ?
C5 N3 C3 110.9(4) . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
N2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C1 N2 111.5(4) . . ?
C3 C1 H1A 109.3 . . ?
C3 C1 H1B 109.3 . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
N2 C4 C5 111.2(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
N3 C5 C4 111.0(5) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
F8 B1 F8 108.5(6) . 7_565 ?
F10 B1 F8 109.9(5) . . ?
F10 B1 F8 109.9(5) . 7_565 ?
F10 B1 F14 108.6(6) . . ?
F14 B1 F8 110.0(5) . 7_565 ?
F14 B1 F8 110.0(5) . . ?
F12 B4 F12 107.8(6) 7_575 . ?
F12 B4 F20 107.8(5) 7_575 . ?
F12 B4 F20 107.8(5) . . ?
F5 B4 F12 109.9(5) . 7_575 ?
F5 B4 F12 109.9(5) . . ?
F5 B4 F20 113.4(7) . . ?
F3 B5 F13 147.5(8) . . ?
F3 B5 F2 85.7(7) . . ?
F3 B5 F19 101.6(8) . . ?
F13 B5 F2 112.1(6) . . ?
F13 B5 F19 68.1(7) . . ?
F15 B5 F7 164.0(8) . . ?
F17 B5 F7 70.9(7) . . ?
F17 B5 F15 111.0(8) . . ?
F17 B5 F9 151.7(9) . . ?
F9 B5 F7 106.4(8) . . ?
F9 B5 F15 79.5(7) . . ?
F19 B5 F2 165.2(9) . . ?
F4 B3 F1 109.0(5) . . ?
F4 B3 F1 109.0(5) 7_565 . ?
F4 B3 F4 108.2(6) 7_565 . ?
F6 B3 F1 110.1(6) . . ?
F6 B3 F4 110.3(5) . 7_565 ?
F6 B3 F4 110.3(5) . . ?
F16 B2 F16 110.6(6) . 7_575 ?
F18 B2 F16 110.4(5) . . ?
F18 B2 F16 110.4(5) . 7_575 ?
F18 B2 F11 105.5(7) . . ?
F11 B2 F16 110.0(5) . 7_575 ?
F11 B2 F16 110.0(5) . . ?
N3 C3 H3C 109.3 . . ?
N3 C3 H3D 109.3 . . ?
C1 C3 N3 111.6(5) . . ?
C1 C3 H3C 109.3 . . ?
C1 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B3 1.385(9) . ?
F4 B3 1.380(5) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.8899 7_565 ?
N1 H1F 0.8899 . ?
F6 B3 1.378(9) . ?
N4 H4C 0.8898 . ?
N4 H4D 0.8901 . ?
N4 H4E 0.8901 . ?
N4 H4F 0.8901 7_575 ?
N4 H4F 0.8901 . ?
F8 B1 1.372(5) . ?
F10 B1 1.361(9) . ?
F12 B4 1.372(5) . ?
F14 B1 1.364(9) . ?
N2 H2 0.9800 . ?
N2 C1 1.486(6) . ?
N2 C4 1.486(6) . ?
N2 C2 1.483(6) . ?
F16 B2 1.355(6) . ?
F18 B2 1.346(10) . ?
F20 B4 1.373(9) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C5 1.473(7) . ?
N3 C3 1.481(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.476(8) . ?
F5 B4 1.294(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.494(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
F11 B2 1.350(10) . ?
B5 F3 1.356(11) . ?
B5 F13 1.366(8) . ?
B5 F7 1.408(9) . ?
B5 F15 1.386(10) . ?
B5 F2 1.377(9) . ?
B5 F17 1.309(9) . ?
B5 F9 1.364(12) . ?
B5 F19 1.359(10) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C F4 0.89 2.45 2.986(5) 119.5 6_656 yes
N1 H1C F4 0.89 2.45 2.986(5) 119.5 4 yes
N1 H1C F12 0.89 2.39 2.999(6) 125.9 5_766 yes
N1 H1C F12 0.89 2.39 2.999(6) 125.9 3_746 yes
N1 H1D F13 0.89 2.63 3.216(8) 124.5 . yes
N1 H1D F15 0.89 2.20 3.014(10) 152.3 . yes
N1 H1D F2 0.89 2.25 2.970(7) 137.4 . yes
N1 H1D F17 0.89 2.63 3.155(10) 118.3 . yes
N1 H1E F13 0.89 2.63 3.216(8) 124.5 7_565 yes
N1 H1E F15 0.89 2.20 3.014(10) 152.3 7_565 yes
N1 H1E F2 0.89 2.25 2.970(7) 137.4 7_565 yes
N1 H1E F17 0.89 2.63 3.155(10) 118.3 7_565 yes
N1 H1F F6 0.89 2.20 3.018(7) 153.5 . yes
N4 H4C F18 0.89 2.11 2.914(8) 149.9 . yes
N4 H4C F11 0.89 2.52 3.351(10) 155.8 . yes
N4 H4D F8 0.89 2.43 3.022(6) 124.3 5_666 yes
N4 H4D F16 0.89 2.41 3.002(6) 124.2 6_556 yes
N4 H4D F3 0.89 2.56 3.017(11) 112.3 . yes
N4 H4D F9 0.89 2.45 3.110(12) 131.1 . yes
N4 H4D F19 0.89 2.52 3.182(11) 131.5 . yes
N4 H4E F8 0.89 2.43 3.022(6) 124.3 3_656 yes
N4 H4E F16 0.89 2.41 3.002(6) 124.2 4_465 yes
N4 H4E F3 0.89 2.56 3.017(11) 112.3 7_575 yes
N4 H4E F9 0.89 2.45 3.110(12) 131.1 7_575 yes
N4 H4E F19 0.89 2.52 3.182(11) 131.5 7_575 yes
N4 H4F F5 0.89 2.02 2.792(8) 144.9 . yes
N2 H2 F8 0.98 2.60 3.323(6) 130.6 5_666 yes
N2 H2 F16 0.98 2.27 3.131(6) 146.2 6_556 yes
N3 H3A F1 0.89 2.33 3.044(5) 136.8 . yes
N3 H3A F13 0.89 2.25 2.945(8) 134.2 . yes
N3 H3A F15 0.89 2.38 3.039(12) 130.6 . yes
N3 H3B F20 0.89 2.06 2.875(6) 151.9 5_666 yes
C1 H1B F12 0.97 2.36 3.309(7) 165.2 5_666 yes
C4 H4A F7 0.97 2.49 3.245(10) 134.3 6_556 yes
C4 H4A F19 0.97 2.36 3.184(11) 142.9 6_556 yes
C4 H4B F4 0.97 2.42 3.302(7) 150.3 6_556 yes
C5 H5A F4 0.97 2.62 3.316(6) 128.8 . yes
C5 H5A F17 0.97 2.56 3.258(12) 128.9 6_556 yes
C5 H5B F16 0.97 2.47 3.257(7) 138.4 6_556 yes
C5 H5B F19 0.97 2.61 3.429(13) 142.3 . yes
C3 H3C F9 0.97 2.57 3.242(13) 126.9 5_666 yes
C3 H3D F8 0.97 2.53 3.263(8) 132.5 5_666 yes
C3 H3D F15 0.97 2.55 3.035(12) 110.6 . yes
C3 H3D F9 0.97 2.36 3.248(13) 152.0 . yes
C2 H2A F2 0.96 2.49 3.441(11) 173.5 1_455 yes
C2 H2A F17 0.96 2.53 3.399(11) 149.7 1_455 yes
C2 H2B F18 0.96 2.57 3.430(8) 149.4 1_455 yes
C2 H2C F10 0.96 2.61 3.378(8) 137.7 5_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C3 N3 -56.5(7) . . . . ?
N2 C4 C5 N3 56.9(7) . . . . ?
C1 N2 C4 C5 -57.1(6) . . . . ?
C4 N2 C1 C3 56.9(6) . . . . ?
C5 N3 C3 C1 55.0(7) . . . . ?
C3 N3 C5 C4 -55.0(7) . . . . ?
C2 N2 C1 C3 -177.8(5) . . . . ?
C2 N2 C4 C5 178.3(5) . . . . ?
