#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:02:02 +0200 (Wed 05 de Jul de 2023) $
#$Revision: 284975 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/68/7246849.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_7246849
loop_
_publ_author_name
'Jones, Rebecca L.'
'Morris, Louis J.'
'Collins Rice, Clement G.'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Hydrogen-bonding and resonance stabilisation effects in cationic
 bis(iminium) phenoxide diacids.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15463
_journal_page_last               15468
_journal_paper_doi               10.1039/d3cp01881d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C73.50 H54 B2 Cl3 F30 N3 O1'
_chemical_formula_sum            'C73.5 H54 B2 Cl3 F30 N3 O'
_chemical_formula_weight         1693.18
_chemical_melting_point          ?
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-10-06
_audit_creation_method           'CRYSTALS_ver_14.61_build_7795 '
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                112.6804(13)
_cell_angle_beta                 96.2268(12)
_cell_angle_gamma                105.7108(13)
_cell_formula_units_Z            2
_cell_length_a                   14.6277(2)
_cell_length_b                   16.6892(2)
_cell_length_c                   17.0756(2)
_cell_measurement_reflns_used    55732
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.43
_cell_measurement_theta_min      4.73
_cell_volume                     3594.61(10)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96321
_diffrn_reflns_theta_full        74.909
_diffrn_reflns_theta_max         76.438
_diffrn_reflns_theta_min         3.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         14947
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.0013802
_refine_ls_shift/su_mean         0.0000426
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 6.33P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1673
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1673
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                13216
_reflns_number_total             14947
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.89
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0653
_oxford_refine_ls_scale          3.86(4)
_oxford_reflns_number_all        14947
_oxford_structure_analysis_title 'xcalibur in Q:\ZRT\Xray - group data complet'
_cod_data_source_file            d3cp01881d2.cif
_cod_data_source_block           021ccr22
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246848--7246849.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C73.50 H54 B2 Cl3 F30 N3 O1'
_cod_database_code               7246849
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0653
_oxford_refine_ls_wr_factor_all  0.1673
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_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
O1 O 0.75373(12) 0.71628(13) 0.23131(11) 0.0308 1.0000 Uani . . . . . .
N1 N 0.62533(15) 0.71005(14) 0.32507(13) 0.0268 1.0000 Uani . . . . . .
N2 N 0.87316(14) 0.72367(14) 0.12610(13) 0.0268 1.0000 Uani . . . . . .
H1 H 0.6797 0.7040 0.3127 0.0325 1.0000 Uiso R . . . . .
H2 H 0.8635 0.7168 0.1721 0.0319 1.0000 Uiso R . . . . .
C1 C 0.69547(17) 0.73333(16) 0.18355(15) 0.0254 1.0000 Uani . . . . . .
C2 C 0.60097(17) 0.73655(16) 0.19821(15) 0.0260 1.0000 Uani . . . . . .
C3 C 0.53799(17) 0.75279(17) 0.14292(15) 0.0272 1.0000 Uani . . . . . .
C4 C 0.56137(17) 0.76814(17) 0.07224(15) 0.0269 1.0000 Uani . . . . . .
C5 C 0.65333(17) 0.76686(17) 0.05861(15) 0.0281 1.0000 Uani . . . . . .
C6 C 0.71934(17) 0.74964(17) 0.11027(15) 0.0262 1.0000 Uani . . . . . .
C7 C 0.57145(17) 0.72478(17) 0.27070(15) 0.0273 1.0000 Uani . . . . . .
C8 C 0.60153(16) 0.70541(17) 0.40329(15) 0.0259 1.0000 Uani . . . . . .
C9 C 0.60483(18) 0.78656(18) 0.47236(16) 0.0304 1.0000 Uani . . . . . .
C10 C 0.5855(3) 0.7797(2) 0.54777(18) 0.0446 1.0000 Uani . . . . . .
C11 C 0.5653(3) 0.6965(2) 0.5539(2) 0.0502 1.0000 Uani . . . . . .
C12 C 0.5629(2) 0.6177(2) 0.48420(19) 0.0401 1.0000 Uani . . . . . .
C13 C 0.58077(18) 0.61994(18) 0.40649(17) 0.0311 1.0000 Uani . . . . . .
C14 C 0.6334(2) 0.87942(18) 0.46823(17) 0.0341 1.0000 Uani . . . . . .
C15 C 0.6023(3) 0.9513(2) 0.5359(2) 0.0505 1.0000 Uani . . . . . .
C16 C 0.7434(2) 0.9165(2) 0.4767(2) 0.0468 1.0000 Uani . . . . . .
C17 C 0.5755(2) 0.5331(2) 0.3274(2) 0.0417 1.0000 Uani . . . . . .
C18 C 0.5026(5) 0.4443(3) 0.3262(4) 0.1119 1.0000 Uani . . . . . .
C19 C 0.6683(4) 0.5201(4) 0.3175(4) 0.0902 1.0000 Uani . . . . . .
C20 C 0.80909(17) 0.74516(17) 0.08710(15) 0.0277 1.0000 Uani . . . . . .
C21 C 0.95641(17) 0.70868(17) 0.09230(16) 0.0270 1.0000 Uani . . . . . .
C22 C 0.93941(19) 0.64364(18) 0.00587(17) 0.0308 1.0000 Uani . . . . . .
C23 C 1.0214(2) 0.6383(2) -0.02800(18) 0.0371 1.0000 Uani . . . . . .
C24 C 1.1147(2) 0.6931(2) 0.0226(2) 0.0393 1.0000 Uani . . . . . .
C25 C 1.12910(19) 0.7529(2) 0.10934(19) 0.0365 1.0000 Uani . . . . . .
C26 C 1.05003(18) 0.76195(18) 0.14672(16) 0.0298 1.0000 Uani . . . . . .
C27 C 0.8385(2) 0.57672(19) -0.05075(18) 0.0366 1.0000 Uani . . . . . .
C28 C 0.8332(3) 0.4770(3) -0.0776(3) 0.0691 1.0000 Uani . . . . . .
C29 C 0.8098(3) 0.5928(3) -0.1313(2) 0.0542 1.0000 Uani . . . . . .
C30 C 1.06711(19) 0.8305(2) 0.24139(17) 0.0361 1.0000 Uani . . . . . .
C31 C 1.1445(2) 0.8220(2) 0.3027(2) 0.0499 1.0000 Uani . . . . . .
C32 C 1.0963(2) 0.9292(2) 0.2498(2) 0.0449 1.0000 Uani . . . . . .
C33 C 0.49420(19) 0.7891(2) 0.01327(17) 0.0338 1.0000 Uani . . . . . .
C34 C 0.39106(19) 0.7707(2) 0.02910(19) 0.0400 1.0000 Uani . . . . . .
C35 C 0.4861(2) 0.7280(3) -0.08306(19) 0.0534 1.0000 Uani . . . . . .
C36 C 0.5388(2) 0.8912(3) 0.0330(3) 0.0524 1.0000 Uani . . . . . .
F101 F 0.10813(11) 0.74802(10) 0.46692(9) 0.0326 1.0000 Uani . . . . . .
C101 C 0.18241(17) 0.85151(16) 0.61636(15) 0.0265 1.0000 Uani . . . . . .
B101 B 0.25573(19) 0.79722(19) 0.63143(17) 0.0260 1.0000 Uani . . . . . .
N101 N 0.21148(14) 0.73610(14) 0.68246(13) 0.0276 1.0000 Uani . . . . . .
F102 F -0.00369(12) 0.84348(13) 0.44911(10) 0.0429 1.0000 Uani . . . . . .
C102 C 0.11814(18) 0.82584(17) 0.53776(15) 0.0279 1.0000 Uani . . . . . .
B102 B 0.11651(18) 0.72543(18) 0.72384(17) 0.0244 1.0000 Uani . . . . . .
F103 F 0.00622(14) 1.00228(13) 0.58588(12) 0.0481 1.0000 Uani . . . . . .
C103 C 0.05920(19) 0.87473(19) 0.52646(16) 0.0320 1.0000 Uani . . . . . .
F104 F 0.12814(13) 1.05956(11) 0.74379(11) 0.0444 1.0000 Uani . . . . . .
C104 C 0.0627(2) 0.95426(19) 0.59545(18) 0.0341 1.0000 Uani . . . . . .
F105 F 0.23701(11) 0.96157(11) 0.76501(9) 0.0353 1.0000 Uani . . . . . .
C105 C 0.1243(2) 0.98255(18) 0.67563(17) 0.0330 1.0000 Uani . . . . . .
F106 F 0.24375(13) 0.58971(11) 0.55543(12) 0.0457 1.0000 Uani . . . . . .
C106 C 0.18022(18) 0.93075(17) 0.68429(16) 0.0290 1.0000 Uani . . . . . .
F107 F 0.29650(15) 0.50326(14) 0.41334(14) 0.0617 1.0000 Uani . . . . . .
C107 C 0.27635(17) 0.72977(18) 0.53851(16) 0.0301 1.0000 Uani . . . . . .
F108 F 0.35916(15) 0.58861(17) 0.31081(12) 0.0684 1.0000 Uani . . . . . .
C108 C 0.27362(19) 0.63901(19) 0.50982(18) 0.0358 1.0000 Uani . . . . . .
F109 F 0.36914(14) 0.76679(17) 0.35925(12) 0.0607 1.0000 Uani . . . . . .
C109 C 0.3010(2) 0.5911(2) 0.4347(2) 0.0450 1.0000 Uani . . . . . .
F110 F 0.31704(12) 0.85675(12) 0.50277(11) 0.0429 1.0000 Uani . . . . . .
C110 C 0.3327(2) 0.6337(2) 0.38413(18) 0.0481 1.0000 Uani . . . . . .
F111 F 0.40734(11) 0.75347(11) 0.71528(11) 0.0381 1.0000 Uani . . . . . .
C111 C 0.3373(2) 0.7232(2) 0.40847(18) 0.0450 1.0000 Uani . . . . . .
F112 F 0.59239(12) 0.85660(15) 0.79115(12) 0.0515 1.0000 Uani . . . . . .
C112 C 0.31005(18) 0.7686(2) 0.48348(17) 0.0359 1.0000 Uani . . . . . .
F113 F 0.66506(12) 1.02933(15) 0.79765(12) 0.0552 1.0000 Uani . . . . . .
C113 C 0.36842(17) 0.87003(17) 0.68617(15) 0.0282 1.0000 Uani . . . . . .
F114 F 0.54364(12) 1.09517(12) 0.72903(12) 0.0474 1.0000 Uani . . . . . .
C114 C 0.43593(18) 0.84030(19) 0.72066(16) 0.0312 1.0000 Uani . . . . . .
F115 F 0.35790(11) 0.99953(11) 0.66072(11) 0.0388 1.0000 Uani . . . . . .
C115 C 0.53343(19) 0.8918(2) 0.75969(17) 0.0371 1.0000 Uani . . . . . .
F116 F 0.04329(11) 0.59418(10) 0.54563(9) 0.0333 1.0000 Uani . . . . . .
C116 C 0.57000(18) 0.9784(2) 0.76305(17) 0.0392 1.0000 Uani . . . . . .
F117 F -0.10161(12) 0.58016(12) 0.42634(10) 0.0439 1.0000 Uani . . . . . .
C117 C 0.50828(19) 1.01147(19) 0.72836(17) 0.0364 1.0000 Uani . . . . . .
F118 F -0.19629(13) 0.70622(14) 0.46908(12) 0.0503 1.0000 Uani . . . . . .
C118 C 0.41008(18) 0.95861(18) 0.69196(16) 0.0318 1.0000 Uani . . . . . .
F119 F -0.14435(12) 0.84289(12) 0.63423(12) 0.0428 1.0000 Uani . . . . . .
C119 C 0.02643(16) 0.72410(16) 0.65645(15) 0.0247 1.0000 Uani . . . . . .
F120 F 0.00040(11) 0.85989(10) 0.75226(9) 0.0322 1.0000 Uani . . . . . .
C120 C -0.00360(17) 0.65615(17) 0.57102(16) 0.0269 1.0000 Uani . . . . . .
F121 F -0.07839(10) 0.55961(11) 0.66305(10) 0.0359 1.0000 Uani . . . . . .
C121 C -0.07815(19) 0.64719(18) 0.50806(16) 0.0320 1.0000 Uani . . . . . .
F122 F -0.10282(12) 0.41261(11) 0.69231(11) 0.0420 1.0000 Uani . . . . . .
C122 C -0.12650(18) 0.7102(2) 0.52940(18) 0.0344 1.0000 Uani . . . . . .
F123 F 0.04850(14) 0.39127(12) 0.78015(13) 0.0518 1.0000 Uani . . . . . .
C123 C -0.09967(18) 0.77952(18) 0.61289(18) 0.0320 1.0000 Uani . . . . . .
F124 F 0.22721(14) 0.52566(14) 0.84062(14) 0.0566 1.0000 Uani . . . . . .
C124 C -0.02418(17) 0.78590(17) 0.67374(16) 0.0275 1.0000 Uani . . . . . .
F125 F 0.25676(11) 0.67347(11) 0.80915(11) 0.0380 1.0000 Uani . . . . . .
C125 C 0.09209(17) 0.62511(16) 0.73180(15) 0.0254 1.0000 Uani . . . . . .
F126 F -0.02950(10) 0.73655(11) 0.82115(10) 0.0335 1.0000 Uani . . . . . .
C126 C 0.00207(17) 0.55524(17) 0.70524(15) 0.0277 1.0000 Uani . . . . . .
F127 F -0.00759(12) 0.84261(13) 0.98995(11) 0.0441 1.0000 Uani . . . . . .
C127 C -0.01338(19) 0.47741(17) 0.72049(17) 0.0310 1.0000 Uani . . . . . .
F128 F 0.17220(14) 0.95817(13) 1.09268(10) 0.0475 1.0000 Uani . . . . . .
C128 C 0.0624(2) 0.46607(18) 0.76465(18) 0.0346 1.0000 Uani . . . . . .
F129 F 0.33083(12) 0.96663(12) 1.02214(10) 0.0427 1.0000 Uani . . . . . .
C129 C 0.1530(2) 0.53367(19) 0.79458(18) 0.0355 1.0000 Uani . . . . . .
F130 F 0.31071(10) 0.86832(11) 0.85333(10) 0.0347 1.0000 Uani . . . . . .
C130 C 0.16536(17) 0.60947(17) 0.77690(16) 0.0292 1.0000 Uani . . . . . .
C131 C 0.13805(17) 0.80004(16) 0.82641(15) 0.0263 1.0000 Uani . . . . . .
C132 C 0.06110(18) 0.79627(17) 0.86778(16) 0.0288 1.0000 Uani . . . . . .
C133 C 0.0707(2) 0.84916(19) 0.95525(17) 0.0330 1.0000 Uani . . . . . .
C134 C 0.1615(2) 0.90780(19) 1.00759(16) 0.0348 1.0000 Uani . . . . . .
C135 C 0.24122(19) 0.91248(18) 0.97123(17) 0.0331 1.0000 Uani . . . . . .
C136 C 0.22803(18) 0.85989(17) 0.88268(16) 0.0287 1.0000 Uani . . . . . .
Cl201 Cl 0.22117(9) 0.14754(9) 0.07863(8) 0.0751 1.0000 Uani . . . . . .
C201 C 0.2026(3) 0.1695(3) 0.1836(3) 0.0586 1.0000 Uani . . . . . .
Cl202 Cl 0.25731(9) 0.28524(9) 0.25952(9) 0.0852 1.0000 Uani . . . . . .
Cl203 Cl 0.5665(3) 0.5071(2) -0.0811(3) 0.1331 0.5000 Uani . . . . . .
C202 C 0.5000 0.5000 -0.0000 0.2281 1.0000 Uani S . . . . .
Cl204 Cl 0.6006(3) 0.4969(2) 0.0279(5) 0.1716 0.5000 Uani . . . . . .
H31 H 0.4770 0.7535 0.1538 0.0324 1.0000 Uiso R . . . . .
H51 H 0.6731 0.7779 0.0124 0.0341 1.0000 Uiso R . . . . .
H71 H 0.5108 0.7287 0.2802 0.0324 1.0000 Uiso R . . . . .
H101 H 0.5864 0.8323 0.5947 0.0529 1.0000 Uiso R . . . . .
H111 H 0.5544 0.6945 0.6063 0.0599 1.0000 Uiso R . . . . .
H121 H 0.5479 0.5620 0.4887 0.0480 1.0000 Uiso R . . . . .
H141 H 0.6022 0.8704 0.4110 0.0408 1.0000 Uiso R . . . . .
H152 H 0.6130 1.0044 0.5253 0.0755 1.0000 Uiso R . . . . .
H151 H 0.6409 0.9690 0.5928 0.0758 1.0000 Uiso R . . . . .
H153 H 0.5327 0.9272 0.5331 0.0755 1.0000 Uiso R . . . . .
H162 H 0.7633 0.9745 0.4729 0.0699 1.0000 Uiso R . . . . .
H161 H 0.7759 0.9264 0.5331 0.0694 1.0000 Uiso R . . . . .
H163 H 0.7639 0.8724 0.4336 0.0695 1.0000 Uiso R . . . . .
H171 H 0.5297 0.5209 0.2673 0.0486 1.0000 Uiso R . . . . .
H182 H 0.4808 0.3948 0.2655 0.1682 1.0000 Uiso R . . . . .
H181 H 0.5443 0.4278 0.3651 0.1690 1.0000 Uiso R . . . . .
H183 H 0.4465 0.4575 0.3491 0.1680 1.0000 Uiso R . . . . .
H192 H 0.6606 0.4711 0.2575 0.1412 1.0000 Uiso R . . . . .
H191 H 0.7189 0.5806 0.3318 0.1418 1.0000 Uiso R . . . . .
H193 H 0.6716 0.4945 0.3640 0.1403 1.0000 Uiso R . . . . .
H201 H 0.8229 0.7571 0.0403 0.0322 1.0000 Uiso R . . . . .
H231 H 1.0129 0.5960 -0.0854 0.0440 1.0000 Uiso R . . . . .
H241 H 1.1686 0.6888 -0.0023 0.0471 1.0000 Uiso R . . . . .
H251 H 1.1927 0.7884 0.1438 0.0439 1.0000 Uiso R . . . . .
H271 H 0.7906 0.5869 -0.0165 0.0439 1.0000 Uiso R . . . . .
H281 H 0.7661 0.4357 -0.1081 0.1034 1.0000 Uiso R . . . . .
H283 H 0.8771 0.4620 -0.1160 0.1040 1.0000 Uiso R . . . . .
H282 H 0.8514 0.4692 -0.0254 0.1037 1.0000 Uiso R . . . . .
H291 H 0.7429 0.5531 -0.1638 0.0810 1.0000 Uiso R . . . . .
H293 H 0.8531 0.5785 -0.1699 0.0810 1.0000 Uiso R . . . . .
H292 H 0.8130 0.6572 -0.1128 0.0807 1.0000 Uiso R . . . . .
H301 H 1.0054 0.8171 0.2587 0.0427 1.0000 Uiso R . . . . .
H313 H 1.1499 0.8620 0.3627 0.0737 1.0000 Uiso R . . . . .
H312 H 1.2071 0.8385 0.2895 0.0740 1.0000 Uiso R . . . . .
H311 H 1.1263 0.7593 0.2943 0.0742 1.0000 Uiso R . . . . .
H323 H 1.1042 0.9728 0.3087 0.0667 1.0000 Uiso R . . . . .
H322 H 1.1577 0.9453 0.2328 0.0663 1.0000 Uiso R . . . . .
H321 H 1.0474 0.9346 0.2114 0.0664 1.0000 Uiso R . . . . .
H341 H 0.3496 0.7827 -0.0098 0.0589 1.0000 Uiso R . . . . .
H343 H 0.3920 0.8107 0.0880 0.0590 1.0000 Uiso R . . . . .
H342 H 0.3626 0.7081 0.0189 0.0595 1.0000 Uiso R . . . . .
H351 H 0.4433 0.7412 -0.1192 0.0799 1.0000 Uiso R . . . . .
H353 H 0.5502 0.7386 -0.0980 0.0796 1.0000 Uiso R . . . . .
H352 H 0.4574 0.6635 -0.0956 0.0800 1.0000 Uiso R . . . . .
H361 H 0.4995 0.9066 -0.0026 0.0782 1.0000 Uiso R . . . . .
H363 H 0.6023 0.9005 0.0193 0.0784 1.0000 Uiso R . . . . .
H362 H 0.5470 0.9310 0.0939 0.0788 1.0000 Uiso R . . . . .
H2011 H 0.2273 0.1298 0.2038 0.0698 1.0000 Uiso R . . . . .
H2012 H 0.1313 0.1535 0.1788 0.0700 1.0000 Uiso R . . . . .
H1012 H 0.2611 0.7427 0.7213 0.0411 1.0000 Uiso R . . . . .
H1011 H 0.2043 0.6775 0.6462 0.0412 1.0000 Uiso R . . . . .
H2021 H 0.5065 0.5567 -0.0043 0.3590 0.5000 Uiso R . . . . .
H2022 H 0.4662 0.4488 -0.0553 0.3590 0.5000 Uiso R . . . . .
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 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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
H1 . N1 . C7 . 115.6 no
H1 . N1 . C8 . 119.9 no
C7 . N1 . C8 . 124.5(2) yes
H2 . N2 . C20 . 117.6 no
H2 . N2 . C21 . 120.6 no
C20 . N2 . C21 . 121.7(2) yes
O1 . C1 . C2 . 122.8(2) yes
O1 . C1 . C6 . 122.0(2) yes
C2 . C1 . C6 . 115.2(2) yes
C1 . C2 . C3 . 121.1(2) yes
C1 . C2 . C7 . 119.9(2) yes
C3 . C2 . C7 . 119.0(2) yes
C2 . C3 . C4 . 123.4(2) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 117.7 no
C3 . C4 . C5 . 115.8(2) yes
C3 . C4 . C33 . 123.6(2) yes
C5 . C4 . C33 . 120.5(2) yes
C4 . C5 . C6 . 123.9(2) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 116.9 no
C1 . C6 . C5 . 120.6(2) yes
C1 . C6 . C20 . 120.6(2) yes
C5 . C6 . C20 . 118.8(2) yes
C2 . C7 . N1 . 122.9(2) yes
C2 . C7 . H71 . 118.8 no
N1 . C7 . H71 . 118.3 no
N1 . C8 . C9 . 118.4(2) yes
N1 . C8 . C13 . 117.5(2) yes
C9 . C8 . C13 . 124.0(2) yes
C8 . C9 . C10 . 116.5(2) yes
C8 . C9 . C14 . 122.5(2) yes
C10 . C9 . C14 . 121.0(2) yes
C9 . C10 . C11 . 121.3(3) yes
C9 . C10 . H101 . 118.7 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.5(3) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C13 . 120.9(3) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 119.4 no
C8 . C13 . C12 . 116.7(2) yes
C8 . C13 . C17 . 121.3(2) yes
C12 . C13 . C17 . 122.0(2) yes
C9 . C14 . C15 . 113.6(2) yes
C9 . C14 . C16 . 110.4(2) yes
C15 . C14 . C16 . 110.3(2) yes
C9 . C14 . H141 . 108.7 no
C15 . C14 . H141 . 107.6 no
C16 . C14 . H141 . 106.0 no
C14 . C15 . H152 . 110.2 no
C14 . C15 . H151 . 108.8 no
H152 . C15 . H151 . 108.6 no
C14 . C15 . H153 . 111.0 no
H152 . C15 . H153 . 107.5 no
H151 . C15 . H153 . 110.7 no
C14 . C16 . H162 . 112.1 no
C14 . C16 . H161 . 107.6 no
H162 . C16 . H161 . 108.0 no
C14 . C16 . H163 . 111.2 no
H162 . C16 . H163 . 109.9 no
H161 . C16 . H163 . 107.9 no
C13 . C17 . C18 . 111.2(3) yes
C13 . C17 . C19 . 115.6(3) yes
C18 . C17 . C19 . 109.5(4) yes
C13 . C17 . H171 . 114.4 no
C18 . C17 . H171 . 89.9 no
C19 . C17 . H171 . 113.3 no
C17 . C18 . H182 . 108.8 no
C17 . C18 . H181 . 103.2 no
H182 . C18 . H181 . 110.3 no
C17 . C18 . H183 . 110.6 no
H182 . C18 . H183 . 111.3 no
H181 . C18 . H183 . 112.3 no
C17 . C19 . H192 . 110.2 no
C17 . C19 . H191 . 109.4 no
H192 . C19 . H191 . 113.8 no
C17 . C19 . H193 . 94.0 no
H192 . C19 . H193 . 111.0 no
H191 . C19 . H193 . 116.6 no
C6 . C20 . N2 . 124.6(2) yes
C6 . C20 . H201 . 118.6 no
N2 . C20 . H201 . 116.8 no
N2 . C21 . C22 . 118.3(2) yes
N2 . C21 . C26 . 118.4(2) yes
C22 . C21 . C26 . 123.3(2) yes
C21 . C22 . C23 . 116.8(2) yes
C21 . C22 . C27 . 124.1(2) yes
C23 . C22 . C27 . 119.0(2) yes
C22 . C23 . C24 . 121.2(3) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 120.4(2) yes
C23 . C24 . H241 . 119.3 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 121.0(2) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.0 no
C21 . C26 . C25 . 117.0(2) yes
C21 . C26 . C30 . 122.6(2) yes
C25 . C26 . C30 . 120.4(2) yes
C22 . C27 . C28 . 110.9(3) yes
C22 . C27 . C29 . 111.9(2) yes
C28 . C27 . C29 . 110.9(3) yes
C22 . C27 . H271 . 108.6 no
C28 . C27 . H271 . 107.0 no
C29 . C27 . H271 . 107.3 no
C27 . C28 . H281 . 109.5 no
C27 . C28 . H283 . 110.1 no
H281 . C28 . H283 . 109.6 no
C27 . C28 . H282 . 108.8 no
H281 . C28 . H282 . 108.5 no
H283 . C28 . H282 . 110.3 no
C27 . C29 . H291 . 110.7 no
C27 . C29 . H293 . 110.0 no
H291 . C29 . H293 . 108.2 no
C27 . C29 . H292 . 109.9 no
H291 . C29 . H292 . 107.7 no
H293 . C29 . H292 . 110.3 no
C26 . C30 . C31 . 112.0(2) yes
C26 . C30 . C32 . 110.4(2) yes
C31 . C30 . C32 . 110.3(2) yes
C26 . C30 . H301 . 107.7 no
C31 . C30 . H301 . 108.5 no
C32 . C30 . H301 . 107.9 no
C30 . C31 . H313 . 110.6 no
C30 . C31 . H312 . 110.4 no
H313 . C31 . H312 . 108.7 no
C30 . C31 . H311 . 108.8 no
H313 . C31 . H311 . 110.0 no
H312 . C31 . H311 . 108.4 no
C30 . C32 . H323 . 111.2 no
C30 . C32 . H322 . 110.5 no
H323 . C32 . H322 . 108.5 no
C30 . C32 . H321 . 110.2 no
H323 . C32 . H321 . 109.1 no
H322 . C32 . H321 . 107.3 no
C4 . C33 . C34 . 111.9(2) yes
C4 . C33 . C35 . 109.7(2) yes
C34 . C33 . C35 . 108.2(2) yes
C4 . C33 . C36 . 108.2(2) yes
C34 . C33 . C36 . 109.0(2) yes
C35 . C33 . C36 . 109.8(3) yes
C33 . C34 . H341 . 110.4 no
C33 . C34 . H343 . 111.2 no
H341 . C34 . H343 . 107.1 no
C33 . C34 . H342 . 110.6 no
H341 . C34 . H342 . 108.2 no
H343 . C34 . H342 . 109.2 no
C33 . C35 . H351 . 108.9 no
C33 . C35 . H353 . 112.1 no
H351 . C35 . H353 . 108.9 no
C33 . C35 . H352 . 109.8 no
H351 . C35 . H352 . 107.6 no
H353 . C35 . H352 . 109.5 no
C33 . C36 . H361 . 110.6 no
C33 . C36 . H363 . 107.7 no
H361 . C36 . H363 . 108.3 no
C33 . C36 . H362 . 111.4 no
H361 . C36 . H362 . 109.8 no
H363 . C36 . H362 . 108.9 no
B101 . C101 . C102 . 125.3(2) yes
B101 . C101 . C106 . 121.3(2) yes
C102 . C101 . C106 . 113.4(2) yes
C101 . B101 . N101 . 109.97(18) yes
C101 . B101 . C107 . 113.02(19) yes
N101 . B101 . C107 . 109.93(19) yes
C101 . B101 . C113 . 111.7(2) yes
N101 . B101 . C113 . 110.54(18) yes
C107 . B101 . C113 . 101.38(18) yes
B101 . N101 . B102 . 132.74(19) yes
B101 . N101 . H1012 . 106.9 no
B102 . N101 . H1012 . 107.2 no
B101 . N101 . H1011 . 104.8 no
B102 . N101 . H1011 . 103.9 no
H1012 . N101 . H1011 . 94.8 no
C101 . C102 . F101 . 120.6(2) yes
C101 . C102 . C103 . 123.9(2) yes
F101 . C102 . C103 . 115.5(2) yes
N101 . B102 . C119 . 107.55(18) yes
N101 . B102 . C125 . 106.14(18) yes
C119 . B102 . C125 . 111.63(18) yes
N101 . B102 . C131 . 113.92(18) yes
C119 . B102 . C131 . 115.32(19) yes
C125 . B102 . C131 . 101.87(18) yes
F102 . C103 . C102 . 120.3(2) yes
F102 . C103 . C104 . 119.8(2) yes
C102 . C103 . C104 . 119.9(2) yes
C103 . C104 . F103 . 120.8(2) yes
C103 . C104 . C105 . 118.8(2) yes
F103 . C104 . C105 . 120.4(2) yes
C104 . C105 . F104 . 119.6(2) yes
C104 . C105 . C106 . 119.3(2) yes
F104 . C105 . C106 . 121.1(2) yes
C101 . C106 . F105 . 119.5(2) yes
C101 . C106 . C105 . 124.6(2) yes
F105 . C106 . C105 . 115.9(2) yes
B101 . C107 . C108 . 128.8(2) yes
B101 . C107 . C112 . 118.5(2) yes
C108 . C107 . C112 . 112.4(2) yes
F106 . C108 . C107 . 121.1(2) yes
F106 . C108 . C109 . 114.5(3) yes
C107 . C108 . C109 . 124.5(3) yes
C108 . C109 . F107 . 119.6(3) yes
C108 . C109 . C110 . 119.7(3) yes
F107 . C109 . C110 . 120.7(3) yes
F108 . C110 . C109 . 120.8(3) yes
F108 . C110 . C111 . 120.2(3) yes
C109 . C110 . C111 . 119.0(3) yes
F109 . C111 . C110 . 119.8(3) yes
F109 . C111 . C112 . 120.4(3) yes
C110 . C111 . C112 . 119.7(3) yes
C107 . C112 . F110 . 119.4(2) yes
C107 . C112 . C111 . 124.7(3) yes
F110 . C112 . C111 . 115.9(3) yes
B101 . C113 . C114 . 120.3(2) yes
B101 . C113 . C118 . 126.2(2) yes
C114 . C113 . C118 . 112.8(2) yes
F111 . C114 . C113 . 119.6(2) yes
F111 . C114 . C115 . 115.2(2) yes
C113 . C114 . C115 . 125.2(3) yes
C114 . C115 . F112 . 120.5(3) yes
C114 . C115 . C116 . 119.1(3) yes
F112 . C115 . C116 . 120.4(2) yes
F113 . C116 . C115 . 121.0(3) yes
F113 . C116 . C117 . 120.0(3) yes
C115 . C116 . C117 . 119.0(2) yes
F114 . C117 . C116 . 119.7(2) yes
F114 . C117 . C118 . 120.2(3) yes
C116 . C117 . C118 . 120.1(3) yes
C113 . C118 . C117 . 123.7(3) yes
C113 . C118 . F115 . 122.4(2) yes
C117 . C118 . F115 . 113.9(2) yes
B102 . C119 . C120 . 118.8(2) yes
B102 . C119 . C124 . 127.5(2) yes
C120 . C119 . C124 . 113.7(2) yes
F116 . C120 . C119 . 118.9(2) yes
F116 . C120 . C121 . 116.4(2) yes
C119 . C120 . C121 . 124.6(2) yes
F117 . C121 . C120 . 120.8(2) yes
F117 . C121 . C122 . 120.1(2) yes
C120 . C121 . C122 . 119.0(2) yes
C121 . C122 . F118 . 120.7(2) yes
C121 . C122 . C123 . 119.1(2) yes
F118 . C122 . C123 . 120.1(2) yes
F119 . C123 . C122 . 119.9(2) yes
F119 . C123 . C124 . 120.2(2) yes
C122 . C123 . C124 . 119.8(2) yes
F120 . C124 . C119 . 121.2(2) yes
F120 . C124 . C123 . 115.0(2) yes
C119 . C124 . C123 . 123.7(2) yes
B102 . C125 . C126 . 127.6(2) yes
B102 . C125 . C130 . 119.4(2) yes
C126 . C125 . C130 . 112.7(2) yes
C125 . C126 . F121 . 121.4(2) yes
C125 . C126 . C127 . 124.0(2) yes
F121 . C126 . C127 . 114.7(2) yes
C126 . C127 . F122 . 120.3(2) yes
C126 . C127 . C128 . 120.2(2) yes
F122 . C127 . C128 . 119.5(2) yes
F123 . C128 . C127 . 120.8(2) yes
F123 . C128 . C129 . 120.3(2) yes
C127 . C128 . C129 . 118.9(2) yes
F124 . C129 . C128 . 119.9(2) yes
F124 . C129 . C130 . 121.1(2) yes
C128 . C129 . C130 . 119.0(2) yes
F125 . C130 . C125 . 119.3(2) yes
F125 . C130 . C129 . 115.4(2) yes
C125 . C130 . C129 . 125.3(2) yes
B102 . C131 . C132 . 118.2(2) yes
B102 . C131 . C136 . 127.6(2) yes
C132 . C131 . C136 . 113.5(2) yes
C131 . C132 . F126 . 119.3(2) yes
C131 . C132 . C133 . 124.3(2) yes
F126 . C132 . C133 . 116.4(2) yes
F127 . C133 . C132 . 120.6(2) yes
F127 . C133 . C134 . 119.8(2) yes
C132 . C133 . C134 . 119.6(2) yes
F128 . C134 . C133 . 120.2(2) yes
F128 . C134 . C135 . 120.7(2) yes
C133 . C134 . C135 . 119.0(2) yes
F129 . C135 . C134 . 119.7(2) yes
F129 . C135 . C136 . 120.7(2) yes
C134 . C135 . C136 . 119.6(2) yes
F130 . C136 . C131 . 120.8(2) yes
F130 . C136 . C135 . 115.2(2) yes
C131 . C136 . C135 . 124.0(2) yes
Cl201 . C201 . Cl202 . 113.9(2) yes
Cl201 . C201 . H2011 . 108.3 no
Cl202 . C201 . H2011 . 110.3 no
Cl201 . C201 . H2012 . 107.4 no
Cl202 . C201 . H2012 . 107.0 no
H2011 . C201 . H2012 . 109.9 no
Cl203 2_665 C202 . Cl203 . 179.99 yes
Cl203 2_665 C202 . H2021 2_665 70.2 no
Cl203 . C202 . H2021 2_665 109.8 no
Cl203 2_665 C202 . H2022 2_665 70.3 no
Cl203 . C202 . H2022 2_665 109.7 no
H2021 2_665 C202 . H2022 2_665 109.9 no
Cl203 2_665 C202 . Cl204 2_665 71.8(3) yes
Cl203 . C202 . Cl204 2_665 108.2(3) yes
H2021 2_665 C202 . Cl204 2_665 109.7 no
H2022 2_665 C202 . Cl204 2_665 109.5 no
Cl203 2_665 C202 . Cl204 . 108.2(3) yes
Cl203 . C202 . Cl204 . 71.8(3) yes
H2021 2_665 C202 . Cl204 . 70.3 no
H2022 2_665 C202 . Cl204 . 70.5 no
Cl204 2_665 C202 . Cl204 . 179.99 yes
Cl203 2_665 C202 . H2021 . 109.8 no
Cl203 . C202 . H2021 . 70.2 no
H2021 2_665 C202 . H2021 . 180.0 no
H2022 2_665 C202 . H2021 . 70.1 no
Cl204 2_665 C202 . H2021 . 70.3 no
Cl203 2_665 C202 . H2022 . 109.7 no
Cl203 . C202 . H2022 . 70.3 no
H2021 2_665 C202 . H2022 . 70.1 no
H2022 2_665 C202 . H2022 . 180.0 no
Cl204 2_665 C202 . H2022 . 70.5 no
Cl204 . C202 . H2021 . 109.7 no
Cl204 . C202 . H2022 . 109.5 no
H2021 . C202 . H2022 . 109.9 no
H2021 2_665 Cl204 . H2022 2_665 63.0 no
H2021 2_665 Cl204 . C202 . 37.0 no
H2022 2_665 Cl204 . C202 . 36.9 no
Cl204 2_665 H2021 . C202 . 72.7 no
Cl204 2_665 H2022 . C202 . 72.6 no
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
O1 . C1 . 1.278(3) yes
N1 . H1 . 0.867 no
N1 . C7 . 1.291(3) yes
N1 . C8 . 1.441(3) yes
N2 . H2 . 0.856 no
N2 . C20 . 1.297(3) yes
N2 . C21 . 1.444(3) yes
C1 . C2 . 1.443(3) yes
C1 . C6 . 1.438(3) yes
C2 . C3 . 1.399(3) yes
C2 . C7 . 1.419(3) yes
C3 . C4 . 1.386(3) yes
C3 . H31 . 0.934 no
C4 . C5 . 1.394(3) yes
C4 . C33 . 1.531(3) yes
C5 . C6 . 1.398(3) yes
C5 . H51 . 0.935 no
C6 . C20 . 1.424(3) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.396(4) yes
C8 . C13 . 1.400(3) yes
C9 . C10 . 1.388(4) yes
C9 . C14 . 1.524(3) yes
C10 . C11 . 1.386(4) yes
C10 . H101 . 0.929 no
C11 . C12 . 1.380(4) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.392(4) yes
C12 . H121 . 0.932 no
C13 . C17 . 1.529(4) yes
C14 . C15 . 1.524(4) yes
C14 . C16 . 1.528(4) yes
C14 . H141 . 0.969 no
C15 . H152 . 0.949 no
C15 . H151 . 0.957 no
C15 . H153 . 0.975 no
C16 . H162 . 0.964 no
C16 . H161 . 0.956 no
C16 . H163 . 0.959 no
C17 . C18 . 1.566(6) yes
C17 . C19 . 1.449(6) yes
C17 . H171 . 1.075 no
C18 . H182 . 0.992 no
C18 . H181 . 1.018 no
C18 . H183 . 0.987 no
C19 . H192 . 1.005 no
C19 . H191 . 0.996 no
C19 . H193 . 1.040 no
C20 . H201 . 0.925 no
C21 . C22 . 1.399(4) yes
C21 . C26 . 1.399(3) yes
C22 . C23 . 1.397(4) yes
C22 . C27 . 1.525(4) yes
C23 . C24 . 1.379(4) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.383(4) yes
C24 . H241 . 0.943 no
C25 . C26 . 1.396(4) yes
C25 . H251 . 0.936 no
C26 . C30 . 1.522(4) yes
C27 . C28 . 1.523(5) yes
C27 . C29 . 1.536(4) yes
C27 . H271 . 0.969 no
C28 . H281 . 0.978 no
C28 . H283 . 0.979 no
C28 . H282 . 0.969 no
C29 . H291 . 0.976 no
C29 . H293 . 0.972 no
C29 . H292 . 0.983 no
C30 . C31 . 1.530(4) yes
C30 . C32 . 1.529(4) yes
C30 . H301 . 0.975 no
C31 . H313 . 0.963 no
C31 . H312 . 0.961 no
C31 . H311 . 0.955 no
C32 . H323 . 0.959 no
C32 . H322 . 0.973 no
C32 . H321 . 0.964 no
C33 . C34 . 1.531(4) yes
C33 . C35 . 1.536(4) yes
C33 . C36 . 1.534(4) yes
C34 . H341 . 0.965 no
C34 . H343 . 0.965 no
C34 . H342 . 0.951 no
C35 . H351 . 0.959 no
C35 . H353 . 0.985 no
C35 . H352 . 0.969 no
C36 . H361 . 0.943 no
C36 . H363 . 0.970 no
C36 . H362 . 0.967 no
F101 . C102 . 1.348(3) yes
C101 . B101 . 1.638(4) yes
C101 . C102 . 1.390(3) yes
C101 . C106 . 1.394(3) yes
B101 . N101 . 1.634(3) yes
B101 . C107 . 1.669(4) yes
B101 . C113 . 1.665(3) yes
N101 . B102 . 1.624(3) yes
N101 . H1012 . 0.880 no
N101 . H1011 . 0.902 no
F102 . C103 . 1.345(3) yes
C102 . C103 . 1.383(4) yes
B102 . C119 . 1.642(3) yes
B102 . C125 . 1.677(3) yes
B102 . C131 . 1.644(3) yes
F103 . C104 . 1.335(3) yes
C103 . C104 . 1.377(4) yes
F104 . C105 . 1.343(3) yes
C104 . C105 . 1.383(4) yes
F105 . C106 . 1.352(3) yes
C105 . C106 . 1.376(4) yes
F106 . C108 . 1.359(3) yes
F107 . C109 . 1.349(4) yes
C107 . C108 . 1.388(4) yes
C107 . C112 . 1.394(4) yes
F108 . C110 . 1.349(3) yes
C108 . C109 . 1.392(4) yes
F109 . C111 . 1.351(4) yes
C109 . C110 . 1.359(5) yes
F110 . C112 . 1.349(3) yes
C110 . C111 . 1.368(5) yes
F111 . C114 . 1.358(3) yes
C111 . C112 . 1.378(4) yes
F112 . C115 . 1.339(3) yes
F113 . C116 . 1.342(3) yes
C113 . C114 . 1.390(4) yes
C113 . C118 . 1.397(4) yes
F114 . C117 . 1.347(3) yes
C114 . C115 . 1.380(4) yes
F115 . C118 . 1.345(3) yes
C115 . C116 . 1.374(4) yes
F116 . C120 . 1.353(3) yes
C116 . C117 . 1.370(4) yes
F117 . C121 . 1.342(3) yes
C117 . C118 . 1.388(4) yes
F118 . C122 . 1.338(3) yes
F119 . C123 . 1.344(3) yes
C119 . C120 . 1.387(3) yes
C119 . C124 . 1.387(3) yes
F120 . C124 . 1.353(3) yes
C120 . C121 . 1.379(3) yes
F121 . C126 . 1.346(3) yes
C121 . C122 . 1.379(4) yes
F122 . C127 . 1.345(3) yes
C122 . C123 . 1.373(4) yes
F123 . C128 . 1.341(3) yes
C123 . C124 . 1.383(4) yes
F124 . C129 . 1.338(3) yes
F125 . C130 . 1.358(3) yes
C125 . C126 . 1.389(3) yes
C125 . C130 . 1.392(3) yes
F126 . C132 . 1.352(3) yes
C126 . C127 . 1.386(4) yes
F127 . C133 . 1.343(3) yes
C127 . C128 . 1.370(4) yes
F128 . C134 . 1.334(3) yes
C128 . C129 . 1.374(4) yes
F129 . C135 . 1.340(3) yes
C129 . C130 . 1.381(4) yes
F130 . C136 . 1.352(3) yes
C131 . C132 . 1.392(3) yes
C131 . C136 . 1.388(3) yes
C132 . C133 . 1.379(4) yes
C133 . C134 . 1.373(4) yes
C134 . C135 . 1.377(4) yes
C135 . C136 . 1.384(4) yes
Cl201 . C201 . 1.753(4) yes
C201 . Cl202 . 1.749(4) yes
C201 . H2011 . 0.984 no
C201 . H2012 . 0.989 no
Cl203 . C202 . 1.798(5) yes
C202 . H2021 2_665 0.957 no
C202 . H2022 2_665 0.956 no
C202 . Cl204 2_665 1.518(4) yes
C202 . Cl204 . 1.518(4) yes
C202 . H2021 . 0.957 no
C202 . H2022 . 0.956 no
Cl204 . H2021 2_665 1.497 no
Cl204 . H2022 2_665 1.499 no
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 . O1 . 139 0.87 1.89 2.603(4) yes
N2 . H2 . O1 . 133 0.86 1.99 2.651(4) yes
C14 . H141 . C7 . 124 0.97 2.56 3.196(4) yes
N101 . H1011 . C108 . 122 0.90 2.56 3.136(4) yes
