#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:16:34 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128565.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_7128565
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Matern, Jonas'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Multi-component synthesis of dihydro-1,3-azaborinine derived oxindole
 isosteres.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7689
_journal_page_last               7692
_journal_paper_doi               10.1039/d1cc02557k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C37.5 H33 B Cl F9 N2 O5'
_chemical_formula_weight         808.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.5310(10)
_cell_angle_beta                 100.8150(10)
_cell_angle_gamma                97.6900(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7527(2)
_cell_length_b                   21.1140(4)
_cell_length_c                   21.2756(4)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.1898
_cell_measurement_theta_min      2.2169
_cell_volume                     3649.92(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.1-0 '
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124898
_diffrn_reflns_theta_full        68.42
_diffrn_reflns_theta_max         68.42
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         13074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+1.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                10718
_reflns_number_total             13074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02557k2.cif
_cod_data_source_block           erk9839
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128565--7128567.cif.
;
_cod_original_formula_sum        'C37.50 H33 B Cl F9 N2 O5'
_cod_database_code               7128565
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.6148(2) 0.74620(9) 0.67864(10) 0.0164(4) Uani d . . . 1 . .
N N1A 0.78745(16) 0.84790(7) 0.78209(7) 0.0168(3) Uani d . . . 1 . .
N N2A 0.83275(16) 0.74526(7) 0.77267(7) 0.0153(3) Uani d . . . 1 . .
O O1A 0.98008(14) 0.91130(6) 0.87543(6) 0.0220(3) Uani d . . . 1 . .
O O2A 0.95831(14) 0.93304(6) 0.73023(6) 0.0237(3) Uani d . . . 1 . .
O O3A 0.79044(14) 1.00585(6) 0.74884(6) 0.0223(3) Uani d . . . 1 . .
O O4A 1.34919(15) 0.48214(6) 0.94601(6) 0.0241(3) Uani d . . . 1 . .
O O5A 0.21360(14) 0.49044(6) 0.41338(6) 0.0208(3) Uani d . . . 1 . .
C C1A 0.8184(2) 0.67688(8) 0.75106(8) 0.0164(3) Uani d . . . 1 . .
C C2A 0.7035(2) 0.64151(8) 0.69334(8) 0.0177(3) Uani d . . . 1 . .
H H2A 0.690377 0.594055 0.678915 0.021 Uiso calc U . R 1 . .
C C3A 0.60563(19) 0.67149(8) 0.65504(8) 0.0162(3) Uani d . . . 1 . .
C C4A 0.73876(19) 0.78023(8) 0.74198(8) 0.0157(3) Uani d . . . 1 . .
C C5A 0.9491(2) 0.78956(8) 0.83243(8) 0.0171(3) Uani d . . . 1 . .
H H5A1 1.058832 0.787486 0.827673 0.021 Uiso calc U . R 1 . .
H H5A2 0.934834 0.777759 0.873247 0.021 Uiso calc U . R 1 . .
C C6A 0.9125(2) 0.85757(8) 0.83482(8) 0.0176(3) Uani d . . . 1 . .
C C11A 0.9264(2) 0.64757(8) 0.79032(9) 0.0189(4) Uani d . . . 1 . .
H H11A 0.997721 0.677653 0.829473 0.023 Uiso calc U . R 1 . .
C C12A 0.9364(2) 0.58305(8) 0.77739(8) 0.0182(4) Uani d . . . 1 . .
H H12A 0.869693 0.552386 0.737351 0.022 Uiso calc U . R 1 . .
C C13A 1.0434(2) 0.55639(8) 0.82083(8) 0.0176(3) Uani d . . . 1 . .
C C14A 1.0381(2) 0.48760(8) 0.80517(8) 0.0175(3) Uani d . . . 1 . .
H H14A 0.963842 0.458539 0.766324 0.021 Uiso calc U . R 1 . .
C C15A 1.1389(2) 0.46009(8) 0.84491(8) 0.0181(4) Uani d . . . 1 . .
H H15A 1.133592 0.413019 0.833079 0.022 Uiso calc U . R 1 . .
C C16A 1.2469(2) 0.50241(8) 0.90192(8) 0.0187(4) Uani d . . . 1 . .
C C17A 1.2527(2) 0.57132(9) 0.91886(9) 0.0244(4) Uani d . . . 1 . .
H H17A 1.325724 0.600262 0.958163 0.029 Uiso calc U . R 1 . .
C C18A 1.1534(2) 0.59761(9) 0.87907(9) 0.0254(4) Uani d . . . 1 . .
H H18A 1.159327 0.64472 0.891211 0.03 Uiso calc U . R 1 . .
C C19A 1.3605(2) 0.41284(9) 0.92810(10) 0.0261(4) Uani d . . . 1 . .
H H19A 1.256415 0.385239 0.922037 0.039 Uiso calc U . R 1 . .
H H19B 1.43701 0.40497 0.963847 0.039 Uiso calc U . R 1 . .
H H19C 1.39598 0.400883 0.886157 0.039 Uiso calc U . R 1 . .
C C21A 0.49722(19) 0.62449(8) 0.59240(8) 0.0163(3) Uani d . . . 1 . .
C C22A 0.3962(2) 0.56829(8) 0.59358(9) 0.0198(4) Uani d . . . 1 . .
H H22A 0.393141 0.560946 0.635511 0.024 Uiso calc U . R 1 . .
C C23A 0.2998(2) 0.52258(8) 0.53539(9) 0.0208(4) Uani d . . . 1 . .
H H23A 0.2311 0.484895 0.537795 0.025 Uiso calc U . R 1 . .
C C24A 0.30418(19) 0.53221(8) 0.47371(8) 0.0166(3) Uani d . . . 1 . .
C C25A 0.4058(2) 0.58742(8) 0.47095(9) 0.0195(4) Uani d . . . 1 . .
H H25A 0.41101 0.593822 0.428813 0.023 Uiso calc U . R 1 . .
C C26A 0.4992(2) 0.63300(8) 0.52941(8) 0.0186(4) Uani d . . . 1 . .
H H26A 0.566441 0.671028 0.52687 0.022 Uiso calc U . R 1 . .
C C27A 0.1035(2) 0.43534(9) 0.41608(9) 0.0243(4) Uani d . . . 1 . .
H H27A 0.161389 0.405718 0.435344 0.037 Uiso calc U . R 1 . .
H H27B 0.041595 0.41032 0.370641 0.037 Uiso calc U . R 1 . .
H H27C 0.031926 0.452205 0.444095 0.037 Uiso calc U . R 1 . .
C C31A 0.49593(19) 0.78474(8) 0.64287(8) 0.0158(3) Uani d . . . 1 . .
C C32A 0.52769(19) 0.81492(8) 0.59408(8) 0.0168(3) Uani d . . . 1 . .
C C33A 0.4203(2) 0.84709(8) 0.56311(8) 0.0185(4) Uani d . . . 1 . .
H H33A 0.446759 0.866733 0.53031 0.022 Uiso calc U . R 1 . .
C C34A 0.2768(2) 0.85043(8) 0.57984(9) 0.0186(4) Uani d . . . 1 . .
C C35A 0.2401(2) 0.82267(8) 0.62892(9) 0.0190(4) Uani d . . . 1 . .
H H35A 0.142343 0.825734 0.641715 0.023 Uiso calc U . R 1 . .
C C36A 0.3468(2) 0.79059(8) 0.65895(8) 0.0170(3) Uani d . . . 1 . .
C C37A 0.6807(2) 0.81749(8) 0.57108(9) 0.0195(4) Uani d . . . 1 . .
C C38A 0.1563(2) 0.88149(9) 0.54483(9) 0.0239(4) Uani d . . . 1 . .
C C39A 0.3001(2) 0.76160(9) 0.71171(9) 0.0220(4) Uani d . . . 1 . .
C C41A 0.7253(2) 0.90494(8) 0.77033(9) 0.0183(4) Uani d . . . 1 . .
H H41A 0.703451 0.932014 0.812288 0.022 Uiso calc U . R 1 . .
H H41B 0.623914 0.888931 0.735951 0.022 Uiso calc U . R 1 . .
C C42A 0.8411(2) 0.94862(8) 0.74682(8) 0.0186(4) Uani d . . . 1 . .
C C43A 0.8883(2) 1.06235(8) 0.73596(9) 0.0234(4) Uani d . . . 1 . .
C C44A 1.0480(2) 1.08233(10) 0.78536(12) 0.0374(5) Uani d . . . 1 . .
H H44A 1.033128 1.08403 0.830254 0.056 Uiso calc U . R 1 . .
H H44B 1.100756 1.12656 0.786034 0.056 Uiso calc U . R 1 . .
H H44C 1.113625 1.049325 0.771759 0.056 Uiso calc U . R 1 . .
C C45A 0.7911(3) 1.11670(9) 0.74961(11) 0.0308(4) Uani d . . . 1 . .
H H45A 0.682956 1.099828 0.721708 0.046 Uiso calc U . R 1 . .
H H45B 0.839685 1.155861 0.738884 0.046 Uiso calc U . R 1 . .
H H45C 0.787739 1.129517 0.797073 0.046 Uiso calc U . R 1 . .
C C46A 0.8988(3) 1.04255(10) 0.66322(11) 0.0355(5) Uani d . . . 1 . .
H H46A 0.962127 1.007522 0.655455 0.053 Uiso calc U . R 1 . .
H H46B 0.94909 1.081751 0.653024 0.053 Uiso calc U . R 1 . .
H H46C 0.791935 1.025573 0.634127 0.053 Uiso calc U . R 1 . .
F F1A 0.78517(12) 0.78635(5) 0.59856(5) 0.0288(2) Uani d . . . 1 . .
F F2A 0.65288(12) 0.78938(5) 0.50406(5) 0.0291(2) Uani d . . . 1 . .
F F3A 0.75376(12) 0.88088(5) 0.58344(6) 0.0311(3) Uani d . . . 1 . .
F F4A 0.21023(14) 0.90851(6) 0.50118(6) 0.0378(3) Uani d . . . 1 . .
F F5A 0.02430(13) 0.83610(6) 0.51042(6) 0.0409(3) Uani d . . . 1 . .
F F6A 0.11055(14) 0.92972(6) 0.58731(6) 0.0359(3) Uani d . . . 1 . .
F F7A 0.29142(14) 0.69561(5) 0.69683(6) 0.0340(3) Uani d . . . 1 . .
F F8A 0.40136(13) 0.78937(6) 0.77195(5) 0.0332(3) Uani d . . . 1 . .
F F9A 0.15689(13) 0.77244(6) 0.72153(6) 0.0342(3) Uani d . . . 1 . .
B B1B 0.4308(2) 0.63560(9) 0.23780(9) 0.0149(4) Uani d . . . 1 . .
N N1B 0.21549(16) 0.64127(6) 0.13347(7) 0.0154(3) Uani d . . . 1 . .
N N2B 0.27835(15) 0.54335(6) 0.13523(7) 0.0139(3) Uani d . . . 1 . .
O O1B 0.02578(14) 0.61240(6) 0.03482(6) 0.0215(3) Uani d . . . 1 . .
O O2B 0.37698(15) 0.70444(6) 0.06124(6) 0.0230(3) Uani d . . . 1 . .
O O3B 0.27187(14) 0.79700(5) 0.09570(6) 0.0187(3) Uani d . . . 1 . .
O O4B 0.14223(14) 0.10092(5) -0.02499(6) 0.0215(3) Uani d . . . 1 . .
O O5B 1.04634(14) 0.61666(6) 0.46654(6) 0.0251(3) Uani d . . . 1 . .
C C1B 0.34347(19) 0.49470(8) 0.15566(8) 0.0147(3) Uani d . . . 1 . .
C C2B 0.45246(19) 0.51481(8) 0.21665(8) 0.0163(3) Uani d . . . 1 . .
H H2B 0.49467 0.480917 0.231828 0.02 Uiso calc U . R 1 . .
C C3B 0.50593(19) 0.58111(8) 0.25800(8) 0.0153(3) Uani d . . . 1 . .
C C4B 0.31289(19) 0.60990(8) 0.17183(8) 0.0139(3) Uani d . . . 1 . .
C C5B 0.1605(2) 0.52979(8) 0.07214(8) 0.0163(3) Uani d . . . 1 . .
H H5B1 0.065521 0.497146 0.069745 0.02 Uiso calc U . R 1 . .
H H5B2 0.205303 0.512518 0.032962 0.02 Uiso calc U . R 1 . .
C C6B 0.1215(2) 0.59772(8) 0.07551(8) 0.0166(3) Uani d . . . 1 . .
C C11B 0.29275(19) 0.42581(8) 0.11224(8) 0.0162(3) Uani d . . . 1 . .
H H11B 0.20717 0.416789 0.074263 0.019 Uiso calc U . R 1 . .
C C12B 0.3578(2) 0.37422(8) 0.12187(8) 0.0177(3) Uani d . . . 1 . .
H H12B 0.44883 0.384603 0.157788 0.021 Uiso calc U . R 1 . .
C C13B 0.30329(19) 0.30363(8) 0.08291(8) 0.0171(3) Uani d . . . 1 . .
C C14B 0.3720(2) 0.25498(8) 0.10477(9) 0.0180(3) Uani d . . . 1 . .
H H14B 0.455814 0.268851 0.143994 0.022 Uiso calc U . R 1 . .
C C15B 0.3217(2) 0.18672(8) 0.07100(9) 0.0180(4) Uani d . . . 1 . .
H H15B 0.369799 0.154768 0.087477 0.022 Uiso calc U . R 1 . .
C C16B 0.2010(2) 0.16588(8) 0.01324(8) 0.0172(3) Uani d . . . 1 . .
C C17B 0.1316(2) 0.21400(8) -0.00995(9) 0.0198(4) Uani d . . . 1 . .
H H17B 0.049621 0.200023 -0.049821 0.024 Uiso calc U . R 1 . .
C C18B 0.1806(2) 0.28119(8) 0.02426(9) 0.0187(4) Uani d . . . 1 . .
H H18B 0.130897 0.312894 0.008031 0.022 Uiso calc U . R 1 . .
C C19B 0.2027(2) 0.04948(8) -0.00167(9) 0.0221(4) Uani d . . . 1 . .
H H19D 0.316786 0.054913 0.000734 0.033 Uiso calc U . R 1 . .
H H19E 0.148593 0.005487 -0.032771 0.033 Uiso calc U . R 1 . .
H H19F 0.184019 0.052829 0.043009 0.033 Uiso calc U . R 1 . .
C C21B 0.64071(19) 0.59192(8) 0.31625(8) 0.0153(3) Uani d . . . 1 . .
C C22B 0.75324(19) 0.55018(8) 0.31059(8) 0.0169(3) Uani d . . . 1 . .
H H22B 0.736596 0.51396 0.270695 0.02 Uiso calc U . R 1 . .
C C23B 0.8863(2) 0.55995(8) 0.36070(9) 0.0189(4) Uani d . . . 1 . .
H H23B 0.959948 0.530852 0.355207 0.023 Uiso calc U . R 1 . .
C C24B 0.91264(19) 0.61269(8) 0.41955(9) 0.0182(4) Uani d . . . 1 . .
C C25B 0.8051(2) 0.65506(8) 0.42722(8) 0.0188(4) Uani d . . . 1 . .
H H25B 0.82291 0.691298 0.467176 0.023 Uiso calc U . R 1 . .
C C26B 0.67057(19) 0.64417(8) 0.37594(8) 0.0171(3) Uani d . . . 1 . .
H H26B 0.596898 0.673214 0.381796 0.02 Uiso calc U . R 1 . .
C C27B 1.1012(2) 0.67718(9) 0.52048(9) 0.0259(4) Uani d . . . 1 . .
H H27D 1.117811 0.715054 0.502505 0.039 Uiso calc U . R 1 . .
H H27E 1.201371 0.674822 0.548592 0.039 Uiso calc U . R 1 . .
H H27F 1.022038 0.683358 0.5475 0.039 Uiso calc U . R 1 . .
C C31B 0.47337(19) 0.71314(8) 0.28291(8) 0.0153(3) Uani d . . . 1 . .
C C32B 0.3773(2) 0.74110(8) 0.32527(8) 0.0163(3) Uani d . . . 1 . .
C C33B 0.4160(2) 0.80688(8) 0.36692(8) 0.0194(4) Uani d . . . 1 . .
H H33B 0.347732 0.823606 0.394451 0.023 Uiso calc U . R 1 . .
C C34B 0.5545(2) 0.84794(8) 0.36817(9) 0.0214(4) Uani d . . . 1 . .
C C35B 0.6528(2) 0.82320(8) 0.32768(9) 0.0213(4) Uani d . . . 1 . .
H H35B 0.747909 0.851242 0.328357 0.026 Uiso calc U . R 1 . .
C C36B 0.61295(19) 0.75748(8) 0.28605(8) 0.0165(3) Uani d . . . 1 . .
C C37B 0.2246(2) 0.69914(8) 0.32626(8) 0.0194(4) Uani d . . . 1 . .
C C38B 0.6005(3) 0.91944(9) 0.41190(10) 0.0291(4) Uani d . . . 1 . .
C C39B 0.7230(2) 0.73619(8) 0.24144(9) 0.0209(4) Uani d . . . 1 . .
C C41B 0.2227(2) 0.71244(8) 0.14481(8) 0.0163(3) Uani d . . . 1 . .
H H41C 0.284249 0.737226 0.191004 0.02 Uiso calc U . R 1 . .
H H41D 0.114188 0.722012 0.140204 0.02 Uiso calc U . R 1 . .
C C42B 0.3006(2) 0.73601(8) 0.09463(8) 0.0171(3) Uani d . . . 1 . .
C C43B 0.3504(2) 0.83587(9) 0.05729(9) 0.0223(4) Uani d . . . 1 . .
C C44B 0.3011(2) 0.79771(10) -0.01703(10) 0.0299(4) Uani d . . . 1 . .
H H44D 0.352644 0.758865 -0.025886 0.045 Uiso calc U . R 1 . .
H H44E 0.332976 0.827166 -0.042839 0.045 Uiso calc U . R 1 . .
H H44F 0.185686 0.782468 -0.030332 0.045 Uiso calc U . R 1 . .
C C45B 0.2854(2) 0.90017(9) 0.07202(11) 0.0296(4) Uani d . . . 1 . .
H H45D 0.169873 0.889581 0.055241 0.044 Uiso calc U . R 1 . .
H H45E 0.332322 0.930221 0.049753 0.044 Uiso calc U . R 1 . .
H H45F 0.311919 0.922147 0.120565 0.044 Uiso calc U . R 1 . .
C C46B 0.5281(2) 0.84994(9) 0.08605(10) 0.0270(4) Uani d . . . 1 . .
H H46D 0.550698 0.869637 0.134866 0.04 Uiso calc U . R 1 . .
H H46E 0.580726 0.881294 0.066532 0.04 Uiso calc U . R 1 . .
H H46F 0.567592 0.80796 0.075319 0.04 Uiso calc U . R 1 . .
F F1B 0.11820(11) 0.68135(5) 0.26692(5) 0.0250(2) Uani d . . . 1 . .
F F2B 0.24543(12) 0.64206(5) 0.33981(5) 0.0270(2) Uani d . . . 1 . .
F F3B 0.15329(13) 0.73163(5) 0.37208(6) 0.0325(3) Uani d . . . 1 . .
F F4B 0.5092(2) 0.93444(6) 0.45468(7) 0.0628(5) Uani d . . . 1 . .
F F5B 0.74906(18) 0.93410(6) 0.44782(8) 0.0625(4) Uani d . . . 1 . .
F F6B 0.59107(17) 0.96225(5) 0.37617(6) 0.0437(3) Uani d . . . 1 . .
F F7B 0.86256(13) 0.77944(5) 0.26028(6) 0.0377(3) Uani d . . . 1 . .
F F8B 0.75985(12) 0.67676(5) 0.23959(5) 0.0261(2) Uani d . . . 1 . .
F F9B 0.66045(15) 0.73300(6) 0.17783(6) 0.0388(3) Uani d . . . 1 . .
C C51 0.2845(2) 0.95458(12) 0.82206(11) 0.0356(5) Uani d . . . 1 . .
H H51A 0.202327 0.914207 0.796573 0.043 Uiso calc U . R 1 . .
H H51B 0.230408 0.990318 0.842521 0.043 Uiso calc U . R 1 . .
Cl Cl1 0.41304(6) 0.93608(3) 0.88626(3) 0.03494(12) Uani d . . . 1 . .
Cl Cl2 0.38540(6) 0.98087(2) 0.76638(2) 0.03119(11) Uani d . . . 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4A B1A C3A . . 112.76(15) ?
C4A B1A C31A . . 123.24(15) ?
C3A B1A C31A . . 123.86(15) ?
C6A N1A C4A . . 113.05(13) ?
C6A N1A C41A . . 119.62(14) ?
C4A N1A C41A . . 127.23(14) ?
C4A N2A C1A . . 124.26(14) ?
C4A N2A C5A . . 111.72(13) ?
C1A N2A C5A . . 124.01(13) ?
C42A O3A C43A . . 121.11(13) ?
C16A O4A C19A . . 117.68(13) ?
C24A O5A C27A . . 116.35(13) ?
N2A C1A C2A . . 117.54(14) ?
N2A C1A C11A . . 117.15(15) ?
C2A C1A C11A . . 125.31(15) ?
C1A C2A C3A . . 123.94(15) ?
C1A C2A H2A . . 118.0 ?
C3A C2A H2A . . 118.0 ?
C2A C3A C21A . . 115.15(14) ?
C2A C3A B1A . . 119.75(15) ?
C21A C3A B1A . . 125.11(15) ?
N2A C4A N1A . . 105.83(14) ?
N2A C4A B1A . . 121.60(14) ?
N1A C4A B1A . . 132.57(15) ?
N2A C5A C6A . . 102.89(13) ?
N2A C5A H5A1 . . 111.2 ?
C6A C5A H5A1 . . 111.2 ?
N2A C5A H5A2 . . 111.2 ?
C6A C5A H5A2 . . 111.2 ?
H5A1 C5A H5A2 . . 109.1 ?
O1A C6A N1A . . 125.98(15) ?
O1A C6A C5A . . 127.59(15) ?
N1A C6A C5A . . 106.43(14) ?
C12A C11A C1A . . 127.12(16) ?
C12A C11A H11A . . 116.4 ?
C1A C11A H11A . . 116.4 ?
C11A C12A C13A . . 124.31(16) ?
C11A C12A H12A . . 117.8 ?
C13A C12A H12A . . 117.8 ?
C14A C13A C18A . . 117.33(15) ?
C14A C13A C12A . . 120.05(15) ?
C18A C13A C12A . . 122.61(15) ?
C13A C14A C15A . . 121.93(16) ?
C13A C14A H14A . . 119.0 ?
C15A C14A H14A . . 119.0 ?
C16A C15A C14A . . 119.14(15) ?
C16A C15A H15A . . 120.4 ?
C14A C15A H15A . . 120.4 ?
O4A C16A C15A . . 125.20(15) ?
O4A C16A C17A . . 114.99(15) ?
C15A C16A C17A . . 119.78(15) ?
C18A C17A C16A . . 120.36(17) ?
C18A C17A H17A . . 119.8 ?
C16A C17A H17A . . 119.8 ?
C17A C18A C13A . . 121.44(16) ?
C17A C18A H18A . . 119.3 ?
C13A C18A H18A . . 119.3 ?
O4A C19A H19A . . 109.5 ?
O4A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
O4A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C22A C21A C26A . . 117.09(15) ?
C22A C21A C3A . . 121.42(15) ?
C26A C21A C3A . . 121.40(15) ?
C23A C22A C21A . . 122.03(16) ?
C23A C22A H22A . . 119.0 ?
C21A C22A H22A . . 119.0 ?
C24A C23A C22A . . 119.68(16) ?
C24A C23A H23A . . 120.2 ?
C22A C23A H23A . . 120.2 ?
O5A C24A C23A . . 124.42(15) ?
O5A C24A C25A . . 116.06(15) ?
C23A C24A C25A . . 119.52(16) ?
C26A C25A C24A . . 120.07(16) ?
C26A C25A H25A . . 120.0 ?
C24A C25A H25A . . 120.0 ?
C25A C26A C21A . . 121.59(16) ?
C25A C26A H26A . . 119.2 ?
C21A C26A H26A . . 119.2 ?
O5A C27A H27A . . 109.5 ?
O5A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
O5A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C32A C31A C36A . . 114.48(15) ?
C32A C31A B1A . . 124.22(15) ?
C36A C31A B1A . . 121.31(14) ?
C33A C32A C31A . . 122.71(15) ?
C33A C32A C37A . . 113.36(14) ?
C31A C32A C37A . . 123.91(15) ?
C34A C33A C32A . . 120.39(15) ?
C34A C33A H33A . . 119.8 ?
C32A C33A H33A . . 119.8 ?
C33A C34A C35A . . 119.50(15) ?
C33A C34A C38A . . 121.37(15) ?
C35A C34A C38A . . 119.09(15) ?
C36A C35A C34A . . 119.61(16) ?
C36A C35A H35A . . 120.2 ?
C34A C35A H35A . . 120.2 ?
C35A C36A C31A . . 123.29(15) ?
C35A C36A C39A . . 117.05(15) ?
C31A C36A C39A . . 119.66(14) ?
F1A C37A F3A . . 107.24(14) ?
F1A C37A F2A . . 106.21(13) ?
F3A C37A F2A . . 105.91(13) ?
F1A C37A C32A . . 115.20(14) ?
F3A C37A C32A . . 110.89(14) ?
F2A C37A C32A . . 110.87(14) ?
F6A C38A F4A . . 106.88(14) ?
F6A C38A F5A . . 106.19(15) ?
F4A C38A F5A . . 107.07(15) ?
F6A C38A C34A . . 112.51(15) ?
F4A C38A C34A . . 112.45(14) ?
F5A C38A C34A . . 111.35(14) ?
F7A C39A F8A . . 106.89(14) ?
F7A C39A F9A . . 106.03(14) ?
F8A C39A F9A . . 105.46(14) ?
F7A C39A C36A . . 113.62(14) ?
F8A C39A C36A . . 112.25(14) ?
F9A C39A C36A . . 112.02(14) ?
N1A C41A C42A . . 111.52(14) ?
N1A C41A H41A . . 109.3 ?
C42A C41A H41A . . 109.3 ?
N1A C41A H41B . . 109.3 ?
C42A C41A H41B . . 109.3 ?
H41A C41A H41B . . 108.0 ?
O2A C42A O3A . . 127.25(16) ?
O2A C42A C41A . . 124.50(15) ?
O3A C42A C41A . . 108.25(14) ?
O3A C43A C44A . . 109.13(14) ?
O3A C43A C46A . . 109.52(15) ?
C44A C43A C46A . . 113.66(17) ?
O3A C43A C45A . . 101.90(14) ?
C44A C43A C45A . . 111.23(16) ?
C46A C43A C45A . . 110.73(16) ?
C43A C44A H44A . . 109.5 ?
C43A C44A H44B . . 109.5 ?
H44A C44A H44B . . 109.5 ?
C43A C44A H44C . . 109.5 ?
H44A C44A H44C . . 109.5 ?
H44B C44A H44C . . 109.5 ?
C43A C45A H45A . . 109.5 ?
C43A C45A H45B . . 109.5 ?
H45A C45A H45B . . 109.5 ?
C43A C45A H45C . . 109.5 ?
H45A C45A H45C . . 109.5 ?
H45B C45A H45C . . 109.5 ?
C43A C46A H46A . . 109.5 ?
C43A C46A H46B . . 109.5 ?
H46A C46A H46B . . 109.5 ?
C43A C46A H46C . . 109.5 ?
H46A C46A H46C . . 109.5 ?
H46B C46A H46C . . 109.5 ?
C4B B1B C3B . . 112.93(14) ?
C4B B1B C31B . . 123.47(14) ?
C3B B1B C31B . . 123.61(15) ?
C6B N1B C4B . . 113.22(13) ?
C6B N1B C41B . . 118.86(13) ?
C4B N1B C41B . . 127.31(14) ?
C1B N2B C4B . . 124.20(14) ?
C1B N2B C5B . . 123.49(13) ?
C4B N2B C5B . . 112.29(13) ?
C42B O3B C43B . . 120.28(13) ?
C16B O4B C19B . . 117.75(13) ?
C24B O5B C27B . . 117.61(13) ?
N2B C1B C2B . . 117.12(14) ?
N2B C1B C11B . . 118.15(14) ?
C2B C1B C11B . . 124.73(14) ?
C1B C2B C3B . . 125.36(15) ?
C1B C2B H2B . . 117.3 ?
C3B C2B H2B . . 117.3 ?
C2B C3B C21B . . 115.76(14) ?
C2B C3B B1B . . 118.44(15) ?
C21B C3B B1B . . 125.67(15) ?
N2B C4B N1B . . 105.22(13) ?
N2B C4B B1B . . 121.80(14) ?
N1B C4B B1B . . 132.99(14) ?
N2B C5B C6B . . 102.55(13) ?
N2B C5B H5B1 . . 111.3 ?
C6B C5B H5B1 . . 111.3 ?
N2B C5B H5B2 . . 111.3 ?
C6B C5B H5B2 . . 111.3 ?
H5B1 C5B H5B2 . . 109.2 ?
O1B C6B N1B . . 125.50(15) ?
O1B C6B C5B . . 127.82(15) ?
N1B C6B C5B . . 106.68(13) ?
C12B C11B C1B . . 124.86(16) ?
C12B C11B H11B . . 117.6 ?
C1B C11B H11B . . 117.6 ?
C11B C12B C13B . . 126.83(16) ?
C11B C12B H12B . . 116.6 ?
C13B C12B H12B . . 116.6 ?
C14B C13B C18B . . 117.21(15) ?
C14B C13B C12B . . 119.54(15) ?
C18B C13B C12B . . 123.22(15) ?
C15B C14B C13B . . 122.24(16) ?
C15B C14B H14B . . 118.9 ?
C13B C14B H14B . . 118.9 ?
C16B C15B C14B . . 119.45(15) ?
C16B C15B H15B . . 120.3 ?
C14B C15B H15B . . 120.3 ?
O4B C16B C15B . . 125.41(15) ?
O4B C16B C17B . . 115.39(15) ?
C15B C16B C17B . . 119.20(15) ?
C18B C17B C16B . . 120.88(16) ?
C18B C17B H17B . . 119.6 ?
C16B C17B H17B . . 119.6 ?
C17B C18B C13B . . 121.00(15) ?
C17B C18B H18B . . 119.5 ?
C13B C18B H18B . . 119.5 ?
O4B C19B H19D . . 109.5 ?
O4B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
O4B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C26B C21B C22B . . 116.50(15) ?
C26B C21B C3B . . 124.24(15) ?
C22B C21B C3B . . 119.13(15) ?
C23B C22B C21B . . 122.34(16) ?
C23B C22B H22B . . 118.8 ?
C21B C22B H22B . . 118.8 ?
C22B C23B C24B . . 119.67(15) ?
C22B C23B H23B . . 120.2 ?
C24B C23B H23B . . 120.2 ?
O5B C24B C25B . . 125.39(16) ?
O5B C24B C23B . . 114.67(15) ?
C25B C24B C23B . . 119.92(15) ?
C24B C25B C26B . . 119.55(16) ?
C24B C25B H25B . . 120.2 ?
C26B C25B H25B . . 120.2 ?
C25B C26B C21B . . 122.02(15) ?
C25B C26B H26B . . 119.0 ?
C21B C26B H26B . . 119.0 ?
O5B C27B H27D . . 109.5 ?
O5B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
O5B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C32B C31B C36B . . 114.75(14) ?
C32B C31B B1B . . 122.18(14) ?
C36B C31B B1B . . 122.99(14) ?
C33B C32B C31B . . 122.98(15) ?
C33B C32B C37B . . 117.05(15) ?
C31B C32B C37B . . 119.97(14) ?
C34B C33B C32B . . 119.78(16) ?
C34B C33B H33B . . 120.1 ?
C32B C33B H33B . . 120.1 ?
C35B C34B C33B . . 119.66(16) ?
C35B C34B C38B . . 118.70(16) ?
C33B C34B C38B . . 121.63(16) ?
C34B C35B C36B . . 120.18(16) ?
C34B C35B H35B . . 119.9 ?
C36B C35B H35B . . 119.9 ?
C35B C36B C31B . . 122.64(16) ?
C35B C36B C39B . . 116.29(15) ?
C31B C36B C39B . . 121.02(14) ?
F2B C37B F3B . . 106.68(13) ?
F2B C37B F1B . . 106.32(13) ?
F3B C37B F1B . . 106.12(13) ?
F2B C37B C32B . . 112.79(14) ?
F3B C37B C32B . . 112.39(14) ?
F1B C37B C32B . . 112.06(13) ?
F4B C38B F5B . . 107.05(17) ?
F4B C38B F6B . . 106.35(16) ?
F5B C38B F6B . . 106.01(16) ?
F4B C38B C34B . . 112.86(16) ?
F5B C38B C34B . . 112.15(16) ?
F6B C38B C34B . . 111.97(15) ?
F8B C39B F9B . . 106.46(14) ?
F8B C39B F7B . . 105.33(14) ?
F9B C39B F7B . . 106.27(14) ?
F8B C39B C36B . . 114.67(14) ?
F9B C39B C36B . . 111.24(14) ?
F7B C39B C36B . . 112.29(14) ?
N1B C41B C42B . . 110.48(13) ?
N1B C41B H41C . . 109.6 ?
C42B C41B H41C . . 109.6 ?
N1B C41B H41D . . 109.6 ?
C42B C41B H41D . . 109.6 ?
H41C C41B H41D . . 108.1 ?
O2B C42B O3B . . 127.01(15) ?
O2B C42B C41B . . 124.23(14) ?
O3B C42B C41B . . 108.75(13) ?
O3B C43B C46B . . 108.11(14) ?
O3B C43B C44B . . 109.69(14) ?
C46B C43B C44B . . 113.68(16) ?
O3B C43B C45B . . 102.83(14) ?
C46B C43B C45B . . 110.92(15) ?
C44B C43B C45B . . 111.01(16) ?
C43B C44B H44D . . 109.5 ?
C43B C44B H44E . . 109.5 ?
H44D C44B H44E . . 109.5 ?
C43B C44B H44F . . 109.5 ?
H44D C44B H44F . . 109.5 ?
H44E C44B H44F . . 109.5 ?
C43B C45B H45D . . 109.5 ?
C43B C45B H45E . . 109.5 ?
H45D C45B H45E . . 109.5 ?
C43B C45B H45F . . 109.5 ?
H45D C45B H45F . . 109.5 ?
H45E C45B H45F . . 109.5 ?
C43B C46B H46D . . 109.5 ?
C43B C46B H46E . . 109.5 ?
H46D C46B H46E . . 109.5 ?
C43B C46B H46F . . 109.5 ?
H46D C46B H46F . . 109.5 ?
H46E C46B H46F . . 109.5 ?
Cl2 C51 Cl1 . . 112.35(11) ?
Cl2 C51 H51A . . 109.1 ?
Cl1 C51 H51A . . 109.1 ?
Cl2 C51 H51B . . 109.1 ?
Cl1 C51 H51B . . 109.1 ?
H51A C51 H51B . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A C4A . 1.495(3) ?
B1A C3A . 1.508(2) ?
B1A C31A . 1.608(2) ?
N1A C6A . 1.362(2) ?
N1A C4A . 1.414(2) ?
N1A C41A . 1.447(2) ?
N2A C4A . 1.367(2) ?
N2A C1A . 1.373(2) ?
N2A C5A . 1.466(2) ?
O1A C6A . 1.219(2) ?
O2A C42A . 1.204(2) ?
O3A C42A . 1.335(2) ?
O3A C43A . 1.490(2) ?
O4A C16A . 1.366(2) ?
O4A C19A . 1.432(2) ?
O5A C24A . 1.370(2) ?
O5A C27A . 1.429(2) ?
C1A C2A . 1.386(2) ?
C1A C11A . 1.453(2) ?
C2A C3A . 1.399(2) ?
C2A H2A . 0.95 ?
C3A C21A . 1.492(2) ?
C5A C6A . 1.502(2) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C11A C12A . 1.334(2) ?
C11A H11A . 0.95 ?
C12A C13A . 1.464(2) ?
C12A H12A . 0.95 ?
C13A C14A . 1.393(2) ?
C13A C18A . 1.404(3) ?
C14A C15A . 1.397(2) ?
C14A H14A . 0.95 ?
C15A C16A . 1.388(2) ?
C15A H15A . 0.95 ?
C16A C17A . 1.394(2) ?
C17A C18A . 1.373(2) ?
C17A H17A . 0.95 ?
C18A H18A . 0.95 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C21A C22A . 1.391(2) ?
C21A C26A . 1.402(2) ?
C22A C23A . 1.388(2) ?
C22A H22A . 0.95 ?
C23A C24A . 1.387(2) ?
C23A H23A . 0.95 ?
C24A C25A . 1.390(2) ?
C25A C26A . 1.382(2) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C31A C32A . 1.406(2) ?
C31A C36A . 1.423(2) ?
C32A C33A . 1.399(2) ?
C32A C37A . 1.509(2) ?
C33A C34A . 1.374(2) ?
C33A H33A . 0.95 ?
C34A C35A . 1.393(2) ?
C34A C38A . 1.500(2) ?
C35A C36A . 1.384(2) ?
C35A H35A . 0.95 ?
C36A C39A . 1.508(2) ?
C37A F1A . 1.3325(19) ?
C37A F3A . 1.337(2) ?
C37A F2A . 1.350(2) ?
C38A F6A . 1.329(2) ?
C38A F4A . 1.337(2) ?
C38A F5A . 1.341(2) ?
C39A F7A . 1.332(2) ?
C39A F8A . 1.343(2) ?
C39A F9A . 1.348(2) ?
C41A C42A . 1.522(2) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C43A C44A . 1.514(3) ?
C43A C46A . 1.515(3) ?
C43A C45A . 1.517(2) ?
C44A H44A . 0.98 ?
C44A H44B . 0.98 ?
C44A H44C . 0.98 ?
C45A H45A . 0.98 ?
C45A H45B . 0.98 ?
C45A H45C . 0.98 ?
C46A H46A . 0.98 ?
C46A H46B . 0.98 ?
C46A H46C . 0.98 ?
B1B C4B . 1.493(3) ?
B1B C3B . 1.517(2) ?
B1B C31B . 1.613(2) ?
N1B C6B . 1.361(2) ?
N1B C4B . 1.418(2) ?
N1B C41B . 1.447(2) ?
N2B C1B . 1.368(2) ?
N2B C4B . 1.373(2) ?
N2B C5B . 1.464(2) ?
O1B C6B . 1.220(2) ?
O2B C42B . 1.200(2) ?
O3B C42B . 1.3399(19) ?
O3B C43B . 1.4943(19) ?
O4B C16B . 1.3655(19) ?
O4B C19B . 1.432(2) ?
O5B C24B . 1.366(2) ?
O5B C27B . 1.423(2) ?
C1B C2B . 1.381(2) ?
C1B C11B . 1.456(2) ?
C2B C3B . 1.401(2) ?
C2B H2B . 0.95 ?
C3B C21B . 1.486(2) ?
C5B C6B . 1.504(2) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C11B C12B . 1.339(2) ?
C11B H11B . 0.95 ?
C12B C13B . 1.461(2) ?
C12B H12B . 0.95 ?
C13B C14B . 1.396(2) ?
C13B C18B . 1.407(2) ?
C14B C15B . 1.394(2) ?
C14B H14B . 0.95 ?
C15B C16B . 1.385(2) ?
C15B H15B . 0.95 ?
C16B C17B . 1.402(2) ?
C17B C18B . 1.376(2) ?
C17B H17B . 0.95 ?
C18B H18B . 0.95 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C21B C26B . 1.395(2) ?
C21B C22B . 1.408(2) ?
C22B C23B . 1.374(2) ?
C22B H22B . 0.95 ?
C23B C24B . 1.392(2) ?
C23B H23B . 0.95 ?
C24B C25B . 1.385(2) ?
C25B C26B . 1.393(2) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C31B C32B . 1.414(2) ?
C31B C36B . 1.415(2) ?
C32B C33B . 1.390(2) ?
C32B C37B . 1.508(2) ?
C33B C34B . 1.384(2) ?
C33B H33B . 0.95 ?
C34B C35B . 1.383(3) ?
C34B C38B . 1.500(2) ?
C35B C36B . 1.388(2) ?
C35B H35B . 0.95 ?
C36B C39B . 1.504(2) ?
C37B F2B . 1.3393(19) ?
C37B F3B . 1.3397(19) ?
C37B F1B . 1.347(2) ?
C38B F4B . 1.324(2) ?
C38B F5B . 1.328(2) ?
C38B F6B . 1.329(2) ?
C39B F8B . 1.3292(19) ?
C39B F9B . 1.341(2) ?
C39B F7B . 1.345(2) ?
C41B C42B . 1.523(2) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C43B C46B . 1.518(3) ?
C43B C44B . 1.518(3) ?
C43B C45B . 1.520(3) ?
C44B H44D . 0.98 ?
C44B H44E . 0.98 ?
C44B H44F . 0.98 ?
C45B H45D . 0.98 ?
C45B H45E . 0.98 ?
C45B H45F . 0.98 ?
C46B H46D . 0.98 ?
C46B H46E . 0.98 ?
C46B H46F . 0.98 ?
C51 Cl2 . 1.762(2) ?
C51 Cl1 . 1.764(2) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4A N2A C1A C2A . . . . 1.7(2) ?
C5A N2A C1A C2A . . . . -179.55(15) ?
C4A N2A C1A C11A . . . . -178.93(15) ?
C5A N2A C1A C11A . . . . -0.2(2) ?
N2A C1A C2A C3A . . . . 2.1(2) ?
C11A C1A C2A C3A . . . . -177.18(16) ?
C1A C2A C3A C21A . . . . 176.21(15) ?
C1A C2A C3A B1A . . . . -4.1(3) ?
C4A B1A C3A C2A . . . . 2.4(2) ?
C31A B1A C3A C2A . . . . -173.37(15) ?
C4A B1A C3A C21A . . . . -177.98(15) ?
C31A B1A C3A C21A . . . . 6.3(3) ?
C1A N2A C4A N1A . . . . 176.88(14) ?
C5A N2A C4A N1A . . . . -1.97(17) ?
C1A N2A C4A B1A . . . . -3.3(2) ?
C5A N2A C4A B1A . . . . 177.87(14) ?
C6A N1A C4A N2A . . . . 2.89(18) ?
C41A N1A C4A N2A . . . . 179.19(15) ?
C6A N1A C4A B1A . . . . -176.93(17) ?
C41A N1A C4A B1A . . . . -0.6(3) ?
C3A B1A C4A N2A . . . . 1.1(2) ?
C31A B1A C4A N2A . . . . 176.86(15) ?
C3A B1A C4A N1A . . . . -179.13(16) ?
C31A B1A C4A N1A . . . . -3.3(3) ?
C4A N2A C5A C6A . . . . 0.51(17) ?
C1A N2A C5A C6A . . . . -178.34(14) ?
C4A N1A C6A O1A . . . . 177.38(16) ?
C41A N1A C6A O1A . . . . 0.8(3) ?
C4A N1A C6A C5A . . . . -2.57(18) ?
C41A N1A C6A C5A . . . . -179.18(14) ?
N2A C5A C6A O1A . . . . -178.73(16) ?
N2A C5A C6A N1A . . . . 1.22(17) ?
N2A C1A C11A C12A . . . . -177.79(16) ?
C2A C1A C11A C12A . . . . 1.5(3) ?
C1A C11A C12A C13A . . . . -177.06(16) ?
C11A C12A C13A C14A . . . . 175.95(16) ?
C11A C12A C13A C18A . . . . -3.8(3) ?
C18A C13A C14A C15A . . . . -0.8(2) ?
C12A C13A C14A C15A . . . . 179.47(15) ?
C13A C14A C15A C16A . . . . 0.4(3) ?
C19A O4A C16A C15A . . . . 8.2(2) ?
C19A O4A C16A C17A . . . . -173.84(16) ?
C14A C15A C16A O4A . . . . 178.23(15) ?
C14A C15A C16A C17A . . . . 0.4(3) ?
O4A C16A C17A C18A . . . . -178.81(17) ?
C15A C16A C17A C18A . . . . -0.7(3) ?
C16A C17A C18A C13A . . . . 0.4(3) ?
C14A C13A C18A C17A . . . . 0.4(3) ?
C12A C13A C18A C17A . . . . -179.84(17) ?
C2A C3A C21A C22A . . . . 53.2(2) ?
B1A C3A C21A C22A . . . . -126.48(18) ?
C2A C3A C21A C26A . . . . -123.18(17) ?
B1A C3A C21A C26A . . . . 57.2(2) ?
C26A C21A C22A C23A . . . . -0.6(2) ?
C3A C21A C22A C23A . . . . -177.14(16) ?
C21A C22A C23A C24A . . . . 0.7(3) ?
C27A O5A C24A C23A . . . . 2.8(2) ?
C27A O5A C24A C25A . . . . -177.14(14) ?
C22A C23A C24A O5A . . . . -179.66(15) ?
C22A C23A C24A C25A . . . . 0.3(2) ?
O5A C24A C25A C26A . . . . 178.66(14) ?
C23A C24A C25A C26A . . . . -1.3(2) ?
C24A C25A C26A C21A . . . . 1.4(3) ?
C22A C21A C26A C25A . . . . -0.4(2) ?
C3A C21A C26A C25A . . . . 176.11(15) ?
C4A B1A C31A C32A . . . . 90.0(2) ?
C3A B1A C31A C32A . . . . -94.7(2) ?
C4A B1A C31A C36A . . . . -90.1(2) ?
C3A B1A C31A C36A . . . . 85.2(2) ?
C36A C31A C32A C33A . . . . -1.0(2) ?
B1A C31A C32A C33A . . . . 178.86(16) ?
C36A C31A C32A C37A . . . . 177.47(15) ?
B1A C31A C32A C37A . . . . -2.7(3) ?
C31A C32A C33A C34A . . . . 0.1(3) ?
C37A C32A C33A C34A . . . . -178.51(15) ?
C32A C33A C34A C35A . . . . 1.3(3) ?
C32A C33A C34A C38A . . . . -176.79(16) ?
C33A C34A C35A C36A . . . . -1.7(3) ?
C38A C34A C35A C36A . . . . 176.45(16) ?
C34A C35A C36A C31A . . . . 0.7(3) ?
C34A C35A C36A C39A . . . . 180.00(15) ?
C32A C31A C36A C35A . . . . 0.6(2) ?
B1A C31A C36A C35A . . . . -179.28(16) ?
C32A C31A C36A C39A . . . . -178.68(15) ?
B1A C31A C36A C39A . . . . 1.4(2) ?
C33A C32A C37A F1A . . . . -178.86(15) ?
C31A C32A C37A F1A . . . . 2.5(2) ?
C33A C32A C37A F3A . . . . 59.13(19) ?
C31A C32A C37A F3A . . . . -119.48(17) ?
C33A C32A C37A F2A . . . . -58.23(19) ?
C31A C32A C37A F2A . . . . 123.17(17) ?
C33A C34A C38A F6A . . . . -125.33(18) ?
C35A C34A C38A F6A . . . . 56.6(2) ?
C33A C34A C38A F4A . . . . -4.6(2) ?
C35A C34A C38A F4A . . . . 177.35(15) ?
C33A C34A C38A F5A . . . . 115.58(18) ?
C35A C34A C38A F5A . . . . -62.5(2) ?
C35A C36A C39A F7A . . . . 119.79(17) ?
C31A C36A C39A F7A . . . . -60.9(2) ?
C35A C36A C39A F8A . . . . -118.77(17) ?
C31A C36A C39A F8A . . . . 60.5(2) ?
C35A C36A C39A F9A . . . . -0.3(2) ?
C31A C36A C39A F9A . . . . 178.98(15) ?
C6A N1A C41A C42A . . . . 69.41(19) ?
C4A N1A C41A C42A . . . . -106.67(18) ?
C43A O3A C42A O2A . . . . -6.1(3) ?
C43A O3A C42A C41A . . . . 173.15(14) ?
N1A C41A C42A O2A . . . . 10.5(2) ?
N1A C41A C42A O3A . . . . -168.77(13) ?
C42A O3A C43A C44A . . . . -57.5(2) ?
C42A O3A C43A C46A . . . . 67.5(2) ?
C42A O3A C43A C45A . . . . -175.24(15) ?
C4B N2B C1B C2B . . . . -1.0(2) ?
C5B N2B C1B C2B . . . . -179.51(14) ?
C4B N2B C1B C11B . . . . 178.56(14) ?
C5B N2B C1B C11B . . . . 0.0(2) ?
N2B C1B C2B C3B . . . . -2.5(2) ?
C11B C1B C2B C3B . . . . 177.98(15) ?
C1B C2B C3B C21B . . . . -171.23(15) ?
C1B C2B C3B B1B . . . . 4.9(2) ?
C4B B1B C3B C2B . . . . -3.6(2) ?
C31B B1B C3B C2B . . . . 176.15(15) ?
C4B B1B C3B C21B . . . . 172.04(14) ?
C31B B1B C3B C21B . . . . -8.2(3) ?
C1B N2B C4B N1B . . . . -177.78(14) ?
C5B N2B C4B N1B . . . . 0.87(17) ?
C1B N2B C4B B1B . . . . 1.8(2) ?
C5B N2B C4B B1B . . . . -179.56(14) ?
C6B N1B C4B N2B . . . . 0.61(18) ?
C41B N1B C4B N2B . . . . -170.24(14) ?
C6B N1B C4B B1B . . . . -178.88(17) ?
C41B N1B C4B B1B . . . . 10.3(3) ?
C3B B1B C4B N2B . . . . 0.6(2) ?
C31B B1B C4B N2B . . . . -179.17(14) ?
C3B B1B C4B N1B . . . . -179.96(16) ?
C31B B1B C4B N1B . . . . 0.3(3) ?
C1B N2B C5B C6B . . . . 176.83(14) ?
C4B N2B C5B C6B . . . . -1.84(17) ?
C4B N1B C6B O1B . . . . 178.64(16) ?
C41B N1B C6B O1B . . . . -9.7(2) ?
C4B N1B C6B C5B . . . . -1.76(18) ?
C41B N1B C6B C5B . . . . 169.93(13) ?
N2B C5B C6B O1B . . . . -178.33(16) ?
N2B C5B C6B N1B . . . . 2.09(17) ?
N2B C1B C11B C12B . . . . 172.45(16) ?
C2B C1B C11B C12B . . . . -8.0(3) ?
C1B C11B C12B C13B . . . . 174.80(16) ?
C11B C12B C13B C14B . . . . -171.75(17) ?
C11B C12B C13B C18B . . . . 6.7(3) ?
C18B C13B C14B C15B . . . . -0.7(2) ?
C12B C13B C14B C15B . . . . 177.90(16) ?
C13B C14B C15B C16B . . . . 0.9(3) ?
C19B O4B C16B C15B . . . . 4.1(2) ?
C19B O4B C16B C17B . . . . -176.62(15) ?
C14B C15B C16B O4B . . . . 179.07(15) ?
C14B C15B C16B C17B . . . . -0.2(2) ?
O4B C16B C17B C18B . . . . 179.96(15) ?
C15B C16B C17B C18B . . . . -0.7(3) ?
C16B C17B C18B C13B . . . . 0.9(3) ?
C14B C13B C18B C17B . . . . -0.3(2) ?
C12B C13B C18B C17B . . . . -178.75(16) ?
C2B C3B C21B C26B . . . . -153.06(16) ?
B1B C3B C21B C26B . . . . 31.2(2) ?
C2B C3B C21B C22B . . . . 31.4(2) ?
B1B C3B C21B C22B . . . . -144.40(16) ?
C26B C21B C22B C23B . . . . -0.2(2) ?
C3B C21B C22B C23B . . . . 175.66(15) ?
C21B C22B C23B C24B . . . . 0.1(3) ?
C27B O5B C24B C25B . . . . -16.0(2) ?
C27B O5B C24B C23B . . . . 165.48(15) ?
C22B C23B C24B O5B . . . . 178.45(15) ?
C22B C23B C24B C25B . . . . -0.2(2) ?
O5B C24B C25B C26B . . . . -178.04(15) ?
C23B C24B C25B C26B . . . . 0.4(2) ?
C24B C25B C26B C21B . . . . -0.6(2) ?
C22B C21B C26B C25B . . . . 0.5(2) ?
C3B C21B C26B C25B . . . . -175.17(15) ?
C4B B1B C31B C32B . . . . 81.1(2) ?
C3B B1B C31B C32B . . . . -98.6(2) ?
C4B B1B C31B C36B . . . . -102.29(19) ?
C3B B1B C31B C36B . . . . 77.9(2) ?
C36B C31B C32B C33B . . . . -0.1(2) ?
B1B C31B C32B C33B . . . . 176.77(15) ?
C36B C31B C32B C37B . . . . 179.60(14) ?
B1B C31B C32B C37B . . . . -3.6(2) ?
C31B C32B C33B C34B . . . . -0.2(3) ?
C37B C32B C33B C34B . . . . -179.89(15) ?
C32B C33B C34B C35B . . . . 0.3(3) ?
C32B C33B C34B C38B . . . . 179.47(16) ?
C33B C34B C35B C36B . . . . -0.1(3) ?
C38B C34B C35B C36B . . . . -179.28(16) ?
C34B C35B C36B C31B . . . . -0.2(3) ?
C34B C35B C36B C39B . . . . 177.08(16) ?
C32B C31B C36B C35B . . . . 0.3(2) ?
B1B C31B C36B C35B . . . . -176.53(15) ?
C32B C31B C36B C39B . . . . -176.89(15) ?
B1B C31B C36B C39B . . . . 6.3(2) ?
C33B C32B C37B F2B . . . . -125.05(16) ?
C31B C32B C37B F2B . . . . 55.3(2) ?
C33B C32B C37B F3B . . . . -4.4(2) ?
C31B C32B C37B F3B . . . . 175.93(14) ?
C33B C32B C37B F1B . . . . 115.01(16) ?
C31B C32B C37B F1B . . . . -64.67(19) ?
C35B C34B C38B F4B . . . . -171.37(17) ?
C33B C34B C38B F4B . . . . 9.4(3) ?
C35B C34B C38B F5B . . . . -50.4(2) ?
C33B C34B C38B F5B . . . . 130.45(19) ?
C35B C34B C38B F6B . . . . 68.7(2) ?
C33B C34B C38B F6B . . . . -110.5(2) ?
C35B C36B C39B F8B . . . . 134.95(16) ?
C31B C36B C39B F8B . . . . -47.7(2) ?
C35B C36B C39B F9B . . . . -104.19(18) ?
C31B C36B C39B F9B . . . . 73.15(19) ?
C35B C36B C39B F7B . . . . 14.8(2) ?
C31B C36B C39B F7B . . . . -167.90(14) ?
C6B N1B C41B C42B . . . . -66.38(19) ?
C4B N1B C41B C42B . . . . 104.02(18) ?
C43B O3B C42B O2B . . . . -6.0(3) ?
C43B O3B C42B C41B . . . . 172.71(13) ?
N1B C41B C42B O2B . . . . -15.8(2) ?
N1B C41B C42B O3B . . . . 165.42(13) ?
C42B O3B C43B C46B . . . . -62.83(19) ?
C42B O3B C43B C44B . . . . 61.63(19) ?
C42B O3B C43B C45B . . . . 179.79(15) ?
