#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:01:11 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568408.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_1568408
loop_
_publ_author_name
'Pröhm, Patrick'
'Berg, Willi'
'Rupf, Susanne Margot'
'Müller, Carsten'
'Riedel, Sebastian'
_publ_section_title
;
 On pyridine chloronium cations
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2325
_journal_page_last               2329
_journal_paper_doi               10.1039/D2SC06757A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C2.5 H2.5 Cl0.5 N0.5, 3(C5 H5 Cl0.5 N), 2(B F4), C2.5 H2.5 N0.5, 2(C3 H5 N)'
_chemical_formula_sum            'C26 H30 B2 Cl2 F8 N6'
_chemical_formula_weight         671.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.451(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.093(9)
_cell_length_b                   14.455(7)
_cell_length_c                   15.759(8)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.16
_cell_volume                     3261(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6608
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         2.002
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 91797 reflections, Rint = 0.0780
 (59561 with I > 3sig(I), Rint = 0.0510)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+15.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                6226
_reflns_number_total             6491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06757a2.cif
_cod_data_source_block           c2_m_twin_fast
_cod_depositor_comments
'Adding full bibliography for 1568406--1568411.cif.'
_cod_database_code               1568408
_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.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(12)
 0.50(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C01C(H01I,H01J)
3.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C016(H016), C017(H017), C019(H019)
3.c Idealised Me refined as rotating group:
 C01B(H01F,H01G,H01H), C01D(H01C,H01D,H01E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Cl01 Cl 0.000000 0.26583(13) 0.500000 0.0234(4) Uani 1 2 d S T P . .
Cl02 Cl 0.000000 0.74365(13) 1.000000 0.0232(4) Uani 1 2 d S T P . .
Cl03 Cl 0.31182(9) 0.26109(10) 0.74828(8) 0.0244(3) Uani 1 1 d . . . . .
F004 F 0.5579(3) 0.8386(2) 0.7730(3) 0.0323(9) Uani 1 1 d . . . . .
F005 F 0.0750(3) 0.8256(3) 0.7733(3) 0.0367(9) Uani 1 1 d . . . . .
F006 F 0.4246(2) 0.7585(3) 0.6998(2) 0.0368(8) Uani 1 1 d . . . . .
F007 F 0.0630(3) 0.6672(2) 0.7686(3) 0.0315(9) Uani 1 1 d . . . . .
F008 F 0.4810(2) 0.7584(3) 0.8530(2) 0.0381(8) Uani 1 1 d . . . . .
F009 F 0.5594(3) 0.6800(3) 0.7734(3) 0.0374(10) Uani 1 1 d . . . . .
F00A F 0.0014(3) 0.7515(3) 0.6425(2) 0.0452(9) Uani 1 1 d . . . . .
F00B F 0.1596(3) 0.7404(3) 0.7053(3) 0.0443(10) Uani 1 1 d . . . . .
N00C N 0.000000 0.8905(5) 1.000000 0.0250(17) Uani 1 2 d S T P . .
N00D N 0.000000 0.6144(5) 1.000000 0.0194(15) Uani 1 2 d S T P . .
N00E N 0.000000 0.1108(5) 0.500000 0.0270(17) Uani 1 2 d S T P . .
N00F N 0.3067(4) 0.1168(4) 0.7531(4) 0.0249(12) Uani 1 1 d . . . . .
N00G N 0.000000 0.3905(5) 0.500000 0.0214(15) Uani 1 2 d S T P . .
N00H N 0.3138(4) 0.3918(3) 0.7436(3) 0.0223(11) Uani 1 1 d . . . . .
C00I C 0.2445(5) 0.3482(5) 0.5032(4) 0.0299(15) Uani 1 1 d . . . . .
C00J C 0.3122(4) 0.5803(4) 0.7345(4) 0.0252(13) Uani 1 1 d . . . . .
H00J H 0.311934 0.645953 0.731400 0.030 Uiso 1 1 calc R U . . .
C00K C 0.000000 0.4259(6) 1.000000 0.0254(18) Uani 1 2 d S T P . .
H00K H 0.000002 0.360195 1.000001 0.031 Uiso 1 2 calc R U P . .
C00L C 0.3755(4) 0.4340(4) 0.7108(4) 0.0252(13) Uani 1 1 d . . . . .
H00L H 0.417889 0.398513 0.690680 0.030 Uiso 1 1 calc R U . . .
C00M C 0.0232(4) 0.4350(4) 0.5778(4) 0.0235(12) Uani 1 1 d . . . . .
H00M H 0.039263 0.400875 0.632098 0.028 Uiso 1 1 calc R U . . .
N00N N 0.2106(4) 0.4146(4) 0.5171(4) 0.0380(13) Uani 1 1 d . . . . .
C00O C 0.2573(4) 0.0779(4) 0.8008(4) 0.0285(13) Uani 1 1 d . . . . .
H00O H 0.227242 0.115971 0.832576 0.034 Uiso 1 1 calc R U . . .
C00P C 0.0162(4) 0.4742(4) 0.9307(4) 0.0253(12) Uani 1 1 d . . . . .
H00P H 0.027580 0.441704 0.882730 0.030 Uiso 1 1 calc R U . . .
C00Q C -0.0203(5) 0.9370(4) 1.0645(5) 0.0299(14) Uani 1 1 d . . . . .
H00Q H -0.034638 0.903263 1.110188 0.036 Uiso 1 1 calc R U . . .
C00R C 0.3469(5) -0.0305(4) 0.7110(4) 0.0279(13) Uani 1 1 d . . . . .
H00R H 0.378534 -0.066945 0.679491 0.033 Uiso 1 1 calc R U . . .
N00S N 0.2427(4) 0.5793(5) 0.9852(4) 0.0442(14) Uani 1 1 d . . . . .
C00T C 0.0159(4) 0.5701(4) 0.9311(4) 0.0230(12) Uani 1 1 d . . . . .
H00T H 0.026668 0.603918 0.883658 0.028 Uiso 1 1 calc R U . . .
C00U C 0.000000 0.5793(6) 0.500000 0.033(2) Uani 1 2 d S T P . .
H00U H 0.000000 0.645043 0.500000 0.039 Uiso 1 2 calc R U P . .
C00V C 0.2482(4) 0.5342(4) 0.7667(4) 0.0268(12) Uani 1 1 d . . . . .
H00V H 0.203703 0.567959 0.785492 0.032 Uiso 1 1 calc R U . . .
C00W C -0.0473(5) -0.0311(4) 0.4228(4) 0.0313(14) Uani 1 1 d . . . . .
H00W H -0.079673 -0.063257 0.369328 0.038 Uiso 1 1 calc R U . . .
C00X C 0.2495(5) -0.0181(4) 0.8042(4) 0.0310(13) Uani 1 1 d . . . . .
H00X H 0.213517 -0.045655 0.837185 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.0240(5) 0.5302(4) 0.5802(4) 0.0285(13) Uani 1 1 d . . . . .
H00Y H 0.040692 0.561979 0.635763 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.2506(4) 0.4383(4) 0.7710(4) 0.0265(13) Uani 1 1 d . . . . .
H00Z H 0.207889 0.405688 0.793148 0.032 Uiso 1 1 calc R U . . .
C010 C 0.3520(4) 0.0654(4) 0.7098(4) 0.0268(13) Uani 1 1 d . . . . .
H010 H 0.388058 0.094663 0.677835 0.032 Uiso 1 1 calc R U . . .
C011 C 0.3767(4) 0.5293(4) 0.7067(4) 0.0266(13) Uani 1 1 d . . . . .
H011 H 0.420959 0.559987 0.685227 0.032 Uiso 1 1 calc R U . . .
C012 C 0.000000 -0.0796(7) 0.500000 0.030(2) Uani 1 2 d S T P . .
H012 H 0.000000 -0.145359 0.499999 0.036 Uiso 1 2 calc R U P . .
C013 C -0.0212(5) 1.0323(5) 1.0673(5) 0.0340(15) Uani 1 1 d . . . . .
H013 H -0.035958 1.063986 1.113919 0.041 Uiso 1 1 calc R U . . .
C014 C 0.2586(5) 0.6530(5) 0.9703(5) 0.0383(16) Uani 1 1 d . . . . .
C015 C 0.2872(4) 0.2608(6) 0.4858(4) 0.0403(15) Uani 1 1 d . . . . .
H01A H 0.350965 0.255230 0.528833 0.048 Uiso 1 1 calc R U . . .
H01B H 0.292597 0.262941 0.424815 0.048 Uiso 1 1 calc R U . . .
C016 C -0.0467(5) 0.0645(4) 0.4248(4) 0.0302(14) Uani 1 1 d . . . . .
H016 H -0.079634 0.098058 0.372538 0.036 Uiso 1 1 calc R U . . .
C017 C 0.000000 1.0806(6) 1.000000 0.031(2) Uani 1 2 d S T P . .
H017 H 0.000002 1.146354 1.000000 0.037 Uiso 1 2 calc R U P . .
B018 B 0.5051(4) 0.7578(5) 0.7747(4) 0.0242(11) Uani 1 1 d . . . . .
C019 C 0.2950(5) -0.0724(5) 0.7588(4) 0.0324(14) Uani 1 1 d . . . . .
H019 H 0.290717 -0.137937 0.760348 0.039 Uiso 1 1 calc R U . . .
B01A B 0.0759(4) 0.7458(5) 0.7232(4) 0.0253(13) Uani 1 1 d . . . . .
C01B C 0.2635(6) 0.8160(6) 1.0172(6) 0.052(2) Uani 1 1 d . . . . .
H01F H 0.276663 0.878950 1.001393 0.078 Uiso 1 1 calc R U . . .
H01G H 0.306218 0.800273 1.076559 0.078 Uiso 1 1 calc R U . . .
H01H H 0.198884 0.812619 1.018033 0.078 Uiso 1 1 calc R U . . .
C01C C 0.2766(7) 0.7493(7) 0.9497(5) 0.065(2) Uani 1 1 d . . . . .
H01I H 0.233793 0.765939 0.889786 0.079 Uiso 1 1 calc R U . . .
H01J H 0.341411 0.754380 0.947822 0.079 Uiso 1 1 calc R U . . .
C01D C 0.2301(5) 0.1756(5) 0.4939(5) 0.0380(17) Uani 1 1 d . . . . .
H01C H 0.167403 0.179987 0.450261 0.057 Uiso 1 1 calc R U . . .
H01D H 0.225239 0.172741 0.554441 0.057 Uiso 1 1 calc R U . . .
H01E H 0.261066 0.119697 0.482318 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N00D Cl02 N00C 180.0 . . ?
N00H Cl03 N00F 178.8(2) . . ?
C00Q N00C Cl02 120.3(4) . . ?
C00Q N00C Cl02 120.3(4) 2_557 . ?
C00Q N00C C00Q 119.4(8) . 2_557 ?
C00T N00D Cl02 118.4(4) . . ?
C00T N00D Cl02 118.4(4) 2_557 . ?
C00T N00D C00T 123.2(7) 2_557 . ?
C016 N00E C016 120.5(8) 2_556 . ?
C00O N00F Cl03 118.2(4) . . ?
C010 N00F Cl03 120.4(4) . . ?
C010 N00F C00O 121.4(6) . . ?
C00M N00G Cl01 118.9(4) . . ?
C00M N00G Cl01 118.9(4) 2_556 . ?
C00M N00G C00M 122.2(7) 2_556 . ?
C00L N00H Cl03 119.3(4) . . ?
C00Z N00H Cl03 117.7(4) . . ?
C00Z N00H C00L 123.0(5) . . ?
N00N C00I C015 178.8(8) . . ?
C00V C00J H00J 120.2 . . ?
C00V C00J C011 119.5(6) . . ?
C011 C00J H00J 120.2 . . ?
C00P C00K H00K 120.3 . . ?
C00P C00K H00K 120.3 2_557 . ?
C00P C00K C00P 119.3(8) 2_557 . ?
N00H C00L H00L 120.3 . . ?
N00H C00L C011 119.4(6) . . ?
C011 C00L H00L 120.3 . . ?
N00G C00M H00M 119.8 . . ?
N00G C00M C00Y 120.4(6) . . ?
C00Y C00M H00M 119.8 . . ?
N00F C00O H00O 119.7 . . ?
N00F C00O C00X 120.5(6) . . ?
C00X C00O H00O 119.7 . . ?
C00K C00P H00P 120.0 . . ?
C00K C00P C00T 119.9(6) . . ?
C00T C00P H00P 120.0 . . ?
N00C C00Q H00Q 118.8 . . ?
N00C C00Q C013 122.4(7) . . ?
C013 C00Q H00Q 118.8 . . ?
C010 C00R H00R 120.4 . . ?
C019 C00R H00R 120.4 . . ?
C019 C00R C010 119.2(6) . . ?
N00D C00T C00P 118.8(6) . . ?
N00D C00T H00T 120.6 . . ?
C00P C00T H00T 120.6 . . ?
C00Y C00U H00U 120.6 . . ?
C00Y C00U H00U 120.6 2_556 . ?
C00Y C00U C00Y 118.7(8) 2_556 . ?
C00J C00V H00V 120.5 . . ?
C00Z C00V C00J 119.0(6) . . ?
C00Z C00V H00V 120.5 . . ?
C012 C00W H00W 120.5 . . ?
C016 C00W H00W 120.5 . . ?
C016 C00W C012 119.1(7) . . ?
C00O C00X H00X 120.5 . . ?
C019 C00X C00O 118.9(6) . . ?
C019 C00X H00X 120.5 . . ?
C00M C00Y C00U 119.2(6) . . ?
C00M C00Y H00Y 120.4 . . ?
C00U C00Y H00Y 120.4 . . ?
N00H C00Z C00V 119.6(6) . . ?
N00H C00Z H00Z 120.2 . . ?
C00V C00Z H00Z 120.2 . . ?
N00F C010 C00R 120.6(6) . . ?
N00F C010 H010 119.7 . . ?
C00R C010 H010 119.7 . . ?
C00J C011 H011 120.3 . . ?
C00L C011 C00J 119.5(6) . . ?
C00L C011 H011 120.3 . . ?
C00W C012 C00W 119.4(9) . 2_556 ?
C00W C012 H012 120.3 2_556 . ?
C00W C012 H012 120.3 . . ?
C00Q C013 H013 121.0 . . ?
C00Q C013 C017 118.1(7) . . ?
C017 C013 H013 121.0 . . ?
N00S C014 C01C 178.5(9) . . ?
C00I C015 H01A 109.1 . . ?
C00I C015 H01B 109.1 . . ?
C00I C015 C01D 112.4(5) . . ?
H01A C015 H01B 107.9 . . ?
C01D C015 H01A 109.1 . . ?
C01D C015 H01B 109.1 . . ?
N00E C016 C00W 121.0(6) . . ?
N00E C016 H016 119.5 . . ?
C00W C016 H016 119.5 . . ?
C013 C017 C013 119.6(9) 2_557 . ?
C013 C017 H017 120.2 2_557 . ?
C013 C017 H017 120.2 . . ?
F006 B018 F004 108.7(5) . . ?
F008 B018 F004 108.4(5) . . ?
F008 B018 F006 110.2(4) . . ?
F008 B018 F009 109.7(5) . . ?
F009 B018 F004 109.2(4) . . ?
F009 B018 F006 110.5(5) . . ?
C00R C019 H019 120.3 . . ?
C00X C019 C00R 119.4(6) . . ?
C00X C019 H019 120.3 . . ?
F005 B01A F00A 108.2(5) . . ?
F007 B01A F005 110.7(4) . . ?
F007 B01A F00A 108.1(5) . . ?
F00B B01A F005 109.6(5) . . ?
F00B B01A F007 110.3(5) . . ?
F00B B01A F00A 109.8(5) . . ?
H01F C01B H01G 109.5 . . ?
H01F C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C01C C01B H01F 109.5 . . ?
C01C C01B H01G 109.5 . . ?
C01C C01B H01H 109.5 . . ?
C014 C01C C01B 112.1(7) . . ?
C014 C01C H01I 109.2 . . ?
C014 C01C H01J 109.2 . . ?
C01B C01C H01I 109.2 . . ?
C01B C01C H01J 109.2 . . ?
H01I C01C H01J 107.9 . . ?
C015 C01D H01C 109.5 . . ?
C015 C01D H01D 109.5 . . ?
C015 C01D H01E 109.5 . . ?
H01C C01D H01D 109.5 . . ?
H01C C01D H01E 109.5 . . ?
H01D C01D H01E 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
Cl01 N00G 1.803(7) . ?
Cl02 N00C 2.123(7) . ?
Cl02 N00D 1.869(7) . ?
Cl03 N00F 2.090(5) . ?
Cl03 N00H 1.892(5) . ?
F004 B018 1.419(8) . ?
F005 B01A 1.401(7) . ?
F006 B018 1.400(6) . ?
F007 B01A 1.390(7) . ?
F008 B018 1.393(6) . ?
F009 B018 1.395(8) . ?
F00A B01A 1.408(7) . ?
F00B B01A 1.380(7) . ?
N00C C00Q 1.332(7) . ?
N00C C00Q 1.332(8) 2_557 ?
N00D C00T 1.345(7) 2_557 ?
N00D C00T 1.345(7) . ?
N00E C016 1.349(8) . ?
N00E C016 1.349(8) 2_556 ?
N00F C00O 1.339(8) . ?
N00F C010 1.334(8) . ?
N00G C00M 1.329(7) 2_556 ?
N00G C00M 1.329(7) . ?
N00H C00L 1.346(8) . ?
N00H C00Z 1.344(8) . ?
C00I N00N 1.142(9) . ?
C00I C015 1.483(11) . ?
C00J H00J 0.9500 . ?
C00J C00V 1.395(9) . ?
C00J C011 1.397(8) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.382(8) 2_557 ?
C00K C00P 1.382(8) . ?
C00L H00L 0.9500 . ?
C00L C011 1.379(8) . ?
C00M H00M 0.9500 . ?
C00M C00Y 1.376(8) . ?
C00O H00O 0.9500 . ?
C00O C00X 1.395(9) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.386(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C013 1.378(9) . ?
C00R H00R 0.9500 . ?
C00R C010 1.389(8) . ?
C00R C019 1.386(9) . ?
N00S C014 1.134(10) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.394(8) 2_556 ?
C00U C00Y 1.394(8) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.388(8) . ?
C00W H00W 0.9500 . ?
C00W C012 1.390(8) . ?
C00W C016 1.383(9) . ?
C00X H00X 0.9500 . ?
C00X C019 1.383(9) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C017 1.390(9) . ?
C014 C01C 1.475(13) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C01D 1.532(11) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C019 H019 0.9500 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01B C01C 1.496(12) . ?
C01C H01I 0.9900 . ?
C01C H01J 0.9900 . ?
C01D H01C 0.9800 . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
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
Cl01 N00G C00M C00Y 179.9(5) . . . . ?
Cl02 N00C C00Q C013 -180.0(5) . . . . ?
Cl02 N00D C00T C00P 179.9(4) . . . . ?
Cl03 N00F C00O C00X 178.2(5) . . . . ?
Cl03 N00F C010 C00R -178.4(5) . . . . ?
Cl03 N00H C00L C011 179.5(5) . . . . ?
Cl03 N00H C00Z C00V -178.5(5) . . . . ?
N00C C00Q C013 C017 -0.1(11) . . . . ?
N00F C00O C00X C019 1.1(10) . . . . ?
N00G C00M C00Y C00U 0.2(9) . . . . ?
N00H C00L C011 C00J -1.7(10) . . . . ?
C00J C00V C00Z N00H -0.4(10) . . . . ?
C00K C00P C00T N00D 0.3(9) . . . . ?
C00L N00H C00Z C00V -0.7(10) . . . . ?
C00M N00G C00M C00Y -0.1(5) 2_556 . . . ?
C00O N00F C010 C00R 1.8(10) . . . . ?
C00O C00X C019 C00R -0.1(10) . . . . ?
C00P C00K C00P C00T -0.1(4) 2_557 . . . ?
C00Q N00C C00Q C013 0.0(5) 2_557 . . . ?
C00Q C013 C017 C013 0.0(5) . . . 2_557 ?
C00T N00D C00T C00P -0.1(4) 2_557 . . . ?
C00V C00J C011 C00L 0.6(10) . . . . ?
C00Y C00U C00Y C00M -0.1(4) 2_556 . . . ?
C00Z N00H C00L C011 1.7(10) . . . . ?
C010 N00F C00O C00X -2.0(10) . . . . ?
C010 C00R C019 C00X 0.0(10) . . . . ?
C011 C00J C00V C00Z 0.4(9) . . . . ?
C012 C00W C016 N00E 0.9(9) . . . . ?
C016 N00E C016 C00W -0.4(5) 2_556 . . . ?
C016 C00W C012 C00W -0.4(4) . . . 2_556 ?
C019 C00R C010 N00F -0.8(10) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(12)
2 0.50(12)
