#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:16:34 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268555 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/85/7128567.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_7128567
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            'C31 H24 B F9 N2 O3 S2'
_chemical_formula_weight         718.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 101.0680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1630(3)
_cell_length_b                   26.2070(5)
_cell_length_c                   15.9881(3)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.4405
_cell_measurement_theta_min      2.9696
_cell_volume                     6235.1(2)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0854
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            103772
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.71
_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    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0413
_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)+(0.0542P)²+4.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                8381
_reflns_number_total             10737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02557k2.cif
_cod_data_source_block           erk9828
_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_database_code               7128567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S S1A 0.82901(4) 0.33771(2) 0.73512(4) 0.03219(16) Uani d . . . 1.0 . .
B B1A 0.41030(18) 0.29626(10) 0.92136(17) 0.0227(6) Uani d . . . 1.0 . .
N N2A 0.52596(12) 0.34782(7) 0.86646(12) 0.0204(4) Uani d . . . 1.0 . .
N N1A 0.42776(12) 0.39730(7) 0.91390(12) 0.0219(4) Uani d . . . 1.0 . .
O O1A 0.48208(11) 0.47758(6) 0.89371(11) 0.0298(4) Uani d . . . 1.0 . .
O O2A 0.26262(12) 0.41345(7) 0.80637(11) 0.0341(4) Uani d . . . 1.0 . .
O O3A 0.19899(10) 0.43160(6) 0.92048(10) 0.0253(4) Uani d . . . 1.0 . .
C C1A 0.57091(15) 0.30538(9) 0.84706(14) 0.0215(5) Uani d . . . 1.0 . .
C C2A 0.53795(16) 0.25825(9) 0.86404(15) 0.0240(5) Uani d . . . 1.0 . .
H H2A 0.569298 0.228941 0.850493 0.029 Uiso calc U . R 1.0 . .
C C3A 0.46147(15) 0.25041(9) 0.89987(14) 0.0222(5) Uani d . . . 1.0 . .
C C4A 0.45102(15) 0.34604(9) 0.90210(14) 0.0204(5) Uani d . . . 1.0 . .
C C5A 0.55325(15) 0.40047(8) 0.85298(15) 0.0227(5) Uani d . . . 1.0 . .
H H501 0.549976 0.40762 0.79166 0.027 Uiso calc U . R 1.0 . .
H H502 0.615099 0.407255 0.884166 0.027 Uiso calc U . R 1.0 . .
C C6A 0.48583(15) 0.43160(9) 0.88825(15) 0.0233(5) Uani d . . . 1.0 . .
C C11A 0.65172(15) 0.31282(9) 0.81160(15) 0.0240(5) Uani d . . . 1.0 . .
H H11A 0.665917 0.346582 0.797037 0.029 Uiso calc U . R 1.0 . .
C C12A 0.70728(16) 0.27520(9) 0.79819(15) 0.0252(5) Uani d . . . 1.0 . .
H H12A 0.692017 0.241749 0.813359 0.03 Uiso calc U . R 1.0 . .
C C13A 0.78756(16) 0.28006(9) 0.76330(15) 0.0251(5) Uani d . . . 1.0 . .
C C14A 0.84231(16) 0.24003(9) 0.74679(16) 0.0278(5) Uani d . . . 1.0 . .
H H14A 0.832406 0.205241 0.758923 0.033 Uiso calc U . R 1.0 . .
C C15A 0.91433(18) 0.25744(11) 0.70981(17) 0.0352(6) Uani d . . . 1.0 . .
H H15A 0.957687 0.235314 0.693478 0.042 Uiso calc U . R 1.0 . .
C C16A 0.91549(17) 0.30848(11) 0.70000(17) 0.0344(6) Uani d . . . 1.0 . .
H H16A 0.959512 0.326166 0.676205 0.041 Uiso calc U . R 1.0 . .
C C21A 0.43804(15) 0.19706(9) 0.91398(15) 0.0240(5) Uani d U . D 1.0 . .
C C22A 0.3815(10) 0.1775(5) 0.9648(9) 0.041(4) Uani d U P D 0.562(4) A 1
H H22A 0.344322 0.198313 0.99214 0.049 Uiso calc U P R 0.562(4) A 1
C C23A 0.3840(11) 0.1244(4) 0.9721(10) 0.033(3) Uani d U P D 0.562(4) A 1
H H23A 0.351341 0.105693 1.006922 0.039 Uiso calc U P R 0.562(4) A 1
C C24A 0.4382(12) 0.1025(5) 0.9238(9) 0.032(3) Uani d U P D 0.562(4) A 1
H H24A 0.446983 0.066773 0.919534 0.038 Uiso calc U P R 0.562(4) A 1
S S2A 0.4887(2) 0.14779(8) 0.87181(19) 0.0268(5) Uani d U P D 0.562(4) A 1
C C22C 0.4701(10) 0.1532(5) 0.8817(11) 0.050(6) Uani d U P D 0.438(4) A 2
H H22C 0.511539 0.154314 0.844005 0.06 Uiso calc U P R 0.438(4) A 2
C C23C 0.4379(15) 0.1077(6) 0.9079(12) 0.032(3) Uani d U P D 0.438(4) A 2
H H23C 0.454629 0.074971 0.890637 0.038 Uiso calc U P R 0.438(4) A 2
C C24C 0.3790(15) 0.1154(5) 0.9616(13) 0.031(3) Uani d U P D 0.438(4) A 2
H H24C 0.348665 0.089023 0.985425 0.037 Uiso calc U P R 0.438(4) A 2
S S2C 0.3676(3) 0.17918(16) 0.9799(3) 0.0304(8) Uani d U P D 0.438(4) A 2
C C31A 0.31932(15) 0.29278(8) 0.95764(15) 0.0215(5) Uani d . . . 1.0 . .
C C32A 0.31691(16) 0.29673(9) 1.04541(15) 0.0234(5) Uani d . . . 1.0 . .
C C33A 0.23760(17) 0.29486(9) 1.07600(16) 0.0272(5) Uani d . . . 1.0 . .
H H33A 0.238666 0.297883 1.135398 0.033 Uiso calc U . R 1.0 . .
C C34A 0.15629(16) 0.28853(9) 1.01955(16) 0.0263(5) Uani d . . . 1.0 . .
C C35A 0.15532(16) 0.28194(9) 0.93353(16) 0.0256(5) Uani d . . . 1.0 . .
H H35A 0.100233 0.275883 0.895161 0.031 Uiso calc U . R 1.0 . .
C C36A 0.23546(15) 0.28424(8) 0.90358(15) 0.0229(5) Uani d . . . 1.0 . .
C C37A 0.40270(17) 0.30314(9) 1.11018(15) 0.0273(5) Uani d . . . 1.0 . .
C C38A 0.07082(18) 0.28726(10) 1.05225(18) 0.0344(6) Uani d U . D 1.0 . .
F F4A 0.05345(13) 0.24118(7) 1.08061(14) 0.0473(6) Uani d U P D 0.922(5) B 1
F F5A 0.07103(13) 0.31900(9) 1.11685(16) 0.0615(8) Uani d U P D 0.922(5) B 1
F F6A -0.00096(12) 0.29816(10) 0.99203(14) 0.0617(8) Uani d U P D 0.922(5) B 1
F F4C 0.0324(19) 0.3342(7) 1.042(2) 0.076(10) Uani d U P D 0.078(5) B 2
F F5C 0.085(3) 0.2780(18) 1.1358(11) 0.147(19) Uani d U P D 0.078(5) B 2
F F6C 0.0025(19) 0.2572(12) 1.022(2) 0.106(13) Uani d U P D 0.078(5) B 2
C C39A 0.22861(16) 0.27355(9) 0.80949(16) 0.0269(5) Uani d . . . 1.0 . .
C C41A 0.35186(15) 0.41485(9) 0.94855(15) 0.0239(5) Uani d . . . 1.0 . .
H H41A 0.366397 0.448514 0.97582 0.029 Uiso calc U . R 1.0 . .
H H41B 0.341106 0.390707 0.993151 0.029 Uiso calc U . R 1.0 . .
C C42A 0.26672(16) 0.41957(9) 0.88140(15) 0.0237(5) Uani d . . . 1.0 . .
C C43A 0.10809(16) 0.44425(9) 0.87078(16) 0.0280(5) Uani d . . . 1.0 . .
C C44A 0.06632(18) 0.39798(10) 0.82286(19) 0.0374(6) Uani d . . . 1.0 . .
H H44A 0.101836 0.388033 0.780343 0.056 Uiso calc U . R 1.0 . .
H H44B 0.004818 0.406049 0.794192 0.056 Uiso calc U . R 1.0 . .
H H44C 0.065161 0.369772 0.862873 0.056 Uiso calc U . R 1.0 . .
C C45A 0.05836(18) 0.45922(13) 0.94023(19) 0.0445(7) Uani d . . . 1.0 . .
H H45A 0.06013 0.430918 0.980592 0.067 Uiso calc U . R 1.0 . .
H H45B -0.004263 0.467127 0.914978 0.067 Uiso calc U . R 1.0 . .
H H45C 0.086906 0.489325 0.970236 0.067 Uiso calc U . R 1.0 . .
C C46A 0.11442(19) 0.48852(10) 0.81181(19) 0.0382(7) Uani d . . . 1.0 . .
H H46A 0.1482 0.516386 0.844091 0.057 Uiso calc U . R 1.0 . .
H H46B 0.053841 0.500399 0.786671 0.057 Uiso calc U . R 1.0 . .
H H46C 0.145321 0.477523 0.766405 0.057 Uiso calc U . R 1.0 . .
F F1A 0.44150(10) 0.34864(6) 1.10446(10) 0.0402(4) Uani d . . . 1.0 . .
F F2A 0.46542(10) 0.26865(6) 1.10202(10) 0.0433(4) Uani d . . . 1.0 . .
F F3A 0.38980(11) 0.29940(7) 1.18989(9) 0.0471(4) Uani d . . . 1.0 . .
F F7A 0.14717(10) 0.28464(7) 0.76467(10) 0.0444(4) Uani d . . . 1.0 . .
F F8A 0.28689(11) 0.29841(7) 0.77364(9) 0.0472(4) Uani d . . . 1.0 . .
F F9A 0.24140(13) 0.22379(6) 0.79576(10) 0.0487(4) Uani d . . . 1.0 . .
B B1B 0.23747(18) 0.59738(10) 0.52218(16) 0.0226(6) Uani d . . . 1.0 . .
N N2B 0.31699(13) 0.66734(7) 0.45946(12) 0.0214(4) Uani d . . . 1.0 . .
N N1B 0.36458(13) 0.59083(7) 0.42825(12) 0.0229(4) Uani d . . . 1.0 . .
O O1B 0.47359(11) 0.61138(6) 0.35108(11) 0.0297(4) Uani d . . . 1.0 . .
O O2B 0.29976(11) 0.55728(6) 0.26258(10) 0.0287(4) Uani d . . . 1.0 . .
O O3B 0.29025(11) 0.47687(6) 0.31321(10) 0.0254(4) Uani d . . . 1.0 . .
S S1B 0.34788(5) 0.86849(3) 0.41967(5) 0.03849(17) Uani d . . . 1.0 . .
C C1B 0.26749(16) 0.70518(8) 0.48772(14) 0.0221(5) Uani d . . . 1.0 . .
C C2B 0.20320(16) 0.69080(9) 0.53329(15) 0.0240(5) Uani d . . . 1.0 . .
H H2B 0.167986 0.716828 0.552101 0.029 Uiso calc U . R 1.0 . .
C C3B 0.18648(16) 0.64008(9) 0.55366(14) 0.0234(5) Uani d . . . 1.0 . .
C C4B 0.30395(16) 0.61641(8) 0.47039(14) 0.0220(5) Uani d . . . 1.0 . .
C C5B 0.38974(16) 0.67650(9) 0.41241(15) 0.0239(5) Uani d . . . 1.0 . .
H H511 0.440412 0.694917 0.448069 0.029 Uiso calc U . R 1.0 . .
H H512 0.368032 0.696392 0.359843 0.029 Uiso calc U . R 1.0 . .
C C6B 0.41700(16) 0.62352(9) 0.39180(15) 0.0250(5) Uani d . . . 1.0 . .
C C11B 0.28775(16) 0.75798(9) 0.46922(15) 0.0245(5) Uani d . . . 1.0 . .
H H11B 0.338874 0.76392 0.444298 0.029 Uiso calc U . R 1.0 . .
C C12B 0.24000(16) 0.79863(9) 0.48458(15) 0.0260(5) Uani d . . . 1.0 . .
H H12B 0.186679 0.792496 0.505965 0.031 Uiso calc U . R 1.0 . .
C C13B 0.26303(17) 0.85127(9) 0.47126(16) 0.0283(5) Uani d . . . 1.0 . .
C C14B 0.21906(16) 0.89536(8) 0.49994(15) 0.0232(5) Uani d . . . 1.0 . .
H H14B 0.169015 0.894885 0.527715 0.028 Uiso calc U . R 1.0 . .
C C15B 0.26597(19) 0.94039(10) 0.47817(19) 0.0374(7) Uani d . . . 1.0 . .
H H15B 0.250281 0.97387 0.492777 0.045 Uiso calc U . R 1.0 . .
C C16B 0.3332(2) 0.93143(10) 0.43586(18) 0.0385(7) Uani d . . . 1.0 . .
H H16B 0.368434 0.957536 0.41724 0.046 Uiso calc U . R 1.0 . .
C C21B 0.11708(17) 0.63376(9) 0.60653(16) 0.0262(5) Uani d U . D 1.0 . .
C C22B 0.0368(5) 0.6586(3) 0.6005(5) 0.0335(16) Uani d U P D 0.813(4) C 1
H H22B 0.01649 0.68271 0.556767 0.04 Uiso calc U P R 0.813(4) C 1
C C23B -0.0135(6) 0.6465(4) 0.6619(5) 0.0358(15) Uani d U P D 0.813(4) C 1
H H23B -0.070695 0.6606 0.66428 0.043 Uiso calc U P R 0.813(4) C 1
C C24B 0.0301(4) 0.6120(3) 0.7178(4) 0.0342(14) Uani d U P D 0.813(4) C 1
H H24B 0.00707 0.598917 0.764672 0.041 Uiso calc U P R 0.813(4) C 1
S S2B 0.13314(9) 0.59426(5) 0.69417(9) 0.0338(3) Uani d U P D 0.813(4) C 1
C C22D 0.1128(18) 0.6001(10) 0.6716(14) 0.051(8) Uani d U P D 0.187(4) C 2
H H22D 0.149104 0.570339 0.680179 0.061 Uiso calc U P R 0.187(4) C 2
C C23D 0.0531(17) 0.6120(14) 0.7236(17) 0.033(6) Uani d U P D 0.187(4) C 2
H H23D 0.05337 0.599031 0.779139 0.039 Uiso calc U P R 0.187(4) C 2
C C24D -0.007(2) 0.6463(16) 0.6795(18) 0.030(7) Uani d U P D 0.187(4) C 2
H H24D -0.059991 0.656121 0.698592 0.035 Uiso calc U P R 0.187(4) C 2
S S2D 0.0207(7) 0.6706(4) 0.5862(7) 0.049(2) Uani d U P D 0.187(4) C 2
C C31B 0.22166(16) 0.53805(9) 0.53975(14) 0.0224(5) Uani d . . . 1.0 . .
C C32B 0.15320(16) 0.50958(9) 0.48761(15) 0.0232(5) Uani d . . . 1.0 . .
C C33B 0.13997(17) 0.45781(9) 0.49973(15) 0.0262(5) Uani d . . . 1.0 . .
H H33B 0.093495 0.439954 0.462931 0.031 Uiso calc U . R 1.0 . .
C C34B 0.19515(17) 0.43245(9) 0.56597(16) 0.0270(5) Uani d . . . 1.0 . .
C C35B 0.26165(17) 0.45863(9) 0.62004(15) 0.0276(5) Uani d . . . 1.0 . .
H H35B 0.298559 0.441443 0.666207 0.033 Uiso calc U . R 1.0 . .
C C36B 0.27450(17) 0.51041(9) 0.60670(15) 0.0252(5) Uani d . . . 1.0 . .
C C37B 0.09153(16) 0.53527(9) 0.41540(15) 0.0261(5) Uani d . . . 1.0 . .
C C38B 0.18168(19) 0.37608(10) 0.57908(17) 0.0341(6) Uani d . . . 1.0 . .
C C39B 0.35160(18) 0.53443(10) 0.66672(16) 0.0334(6) Uani d U . D 1.0 . .
F F7B 0.3792(9) 0.5083(3) 0.7353(6) 0.069(3) Uani d U P D 0.59(3) D 1
F F8B 0.3391(9) 0.5821(3) 0.6871(8) 0.049(2) Uani d U P D 0.59(3) D 1
F F9B 0.4228(4) 0.5369(4) 0.6251(7) 0.056(2) Uani d U P D 0.59(3) D 1
F F7D 0.3455(8) 0.5227(6) 0.7494(4) 0.046(3) Uani d U P D 0.41(3) D 2
F F8D 0.3535(13) 0.5849(4) 0.6682(11) 0.046(3) Uani d U P D 0.41(3) D 2
F F9D 0.4310(4) 0.5174(5) 0.6600(11) 0.052(3) Uani d U P D 0.41(3) D 2
C C41B 0.36411(16) 0.53686(8) 0.40896(15) 0.0239(5) Uani d . . . 1.0 . .
H H41C 0.335529 0.517971 0.450312 0.029 Uiso calc U . R 1.0 . .
H H41D 0.426768 0.524605 0.414904 0.029 Uiso calc U . R 1.0 . .
C C42B 0.31320(16) 0.52595(9) 0.31859(15) 0.0234(5) Uani d . . . 1.0 . .
C C43B 0.24847(18) 0.45354(10) 0.23037(16) 0.0309(6) Uani d . . . 1.0 . .
C C44B 0.1611(2) 0.48004(12) 0.1936(2) 0.0451(7) Uani d . . . 1.0 . .
H H44D 0.122115 0.480225 0.235861 0.068 Uiso calc U . R 1.0 . .
H H44E 0.131089 0.46185 0.142405 0.068 Uiso calc U . R 1.0 . .
H H44F 0.173456 0.51523 0.178551 0.068 Uiso calc U . R 1.0 . .
C C45B 0.3156(2) 0.45503(12) 0.17143(19) 0.0448(7) Uani d . . . 1.0 . .
H H45D 0.325958 0.490523 0.15661 0.067 Uiso calc U . R 1.0 . .
H H45E 0.291835 0.435781 0.119434 0.067 Uiso calc U . R 1.0 . .
H H45F 0.372367 0.439757 0.200114 0.067 Uiso calc U . R 1.0 . .
C C46B 0.2314(2) 0.39921(10) 0.2562(2) 0.0452(7) Uani d . . . 1.0 . .
H H46D 0.288856 0.382466 0.278655 0.068 Uiso calc U . R 1.0 . .
H H46E 0.199822 0.380376 0.206408 0.068 Uiso calc U . R 1.0 . .
H H46F 0.194481 0.39972 0.300246 0.068 Uiso calc U . R 1.0 . .
F F1B 0.13646(10) 0.55610(5) 0.35836(9) 0.0319(3) Uani d . . . 1.0 . .
F F2B 0.04392(10) 0.57313(5) 0.44088(9) 0.0337(3) Uani d . . . 1.0 . .
F F3B 0.03157(10) 0.50294(5) 0.37090(10) 0.0393(4) Uani d . . . 1.0 . .
F F4B 0.16349(12) 0.35111(6) 0.50413(10) 0.0471(4) Uani d . . . 1.0 . .
F F5B 0.11406(12) 0.36700(6) 0.61884(12) 0.0514(5) Uani d . . . 1.0 . .
F F6B 0.25483(11) 0.35417(6) 0.62429(11) 0.0444(4) Uani d . . . 1.0 . .
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'
S S 0.3331 0.5567 '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
C16A S1A C13A . . 91.97(12) ?
C4A B1A C3A . . 113.4(2) ?
C4A B1A C31A . . 122.8(2) ?
C3A B1A C31A . . 123.8(2) ?
C4A N2A C1A . . 123.79(19) ?
C4A N2A C5A . . 111.95(18) ?
C1A N2A C5A . . 124.26(19) ?
C6A N1A C4A . . 113.06(18) ?
C6A N1A C41A . . 120.61(19) ?
C4A N1A C41A . . 126.33(19) ?
C42A O3A C43A . . 121.18(18) ?
N2A C1A C2A . . 117.9(2) ?
N2A C1A C11A . . 118.1(2) ?
C2A C1A C11A . . 124.0(2) ?
C1A C2A C3A . . 124.8(2) ?
C1A C2A H2A . . 117.6 ?
C3A C2A H2A . . 117.6 ?
C2A C3A C21A . . 116.4(2) ?
C2A C3A B1A . . 118.6(2) ?
C21A C3A B1A . . 125.0(2) ?
N2A C4A N1A . . 105.82(19) ?
N2A C4A B1A . . 121.6(2) ?
N1A C4A B1A . . 132.6(2) ?
N2A C5A C6A . . 102.96(18) ?
N2A C5A H501 . . 111.2 ?
C6A C5A H501 . . 111.2 ?
N2A C5A H502 . . 111.2 ?
C6A C5A H502 . . 111.2 ?
H501 C5A H502 . . 109.1 ?
O1A C6A N1A . . 126.0(2) ?
O1A C6A C5A . . 127.8(2) ?
N1A C6A C5A . . 106.17(19) ?
C12A C11A C1A . . 124.4(2) ?
C12A C11A H11A . . 117.8 ?
C1A C11A H11A . . 117.8 ?
C11A C12A C13A . . 127.0(2) ?
C11A C12A H12A . . 116.5 ?
C13A C12A H12A . . 116.5 ?
C14A C13A C12A . . 125.8(2) ?
C14A C13A S1A . . 110.41(18) ?
C12A C13A S1A . . 123.74(18) ?
C13A C14A C15A . . 111.8(2) ?
C13A C14A H14A . . 124.1 ?
C15A C14A H14A . . 124.1 ?
C16A C15A C14A . . 113.4(2) ?
C16A C15A H15A . . 123.3 ?
C14A C15A H15A . . 123.3 ?
C15A C16A S1A . . 112.3(2) ?
C15A C16A H16A . . 123.8 ?
S1A C16A H16A . . 123.8 ?
C22C C21A C3A . . 128.2(7) ?
C22A C21A C3A . . 129.5(6) ?
C22C C21A S2C . . 108.0(6) ?
C3A C21A S2C . . 123.7(2) ?
C22A C21A S2A . . 109.1(6) ?
C3A C21A S2A . . 121.23(19) ?
C21A C22A C23A . . 114.1(11) ?
C21A C22A H22A . . 123.0 ?
C23A C22A H22A . . 123.0 ?
C24A C23A C22A . . 112.6(12) ?
C24A C23A H23A . . 123.7 ?
C22A C23A H23A . . 123.7 ?
C23A C24A S2A . . 111.0(10) ?
C23A C24A H24A . . 124.5 ?
S2A C24A H24A . . 124.5 ?
C21A S2A C24A . . 93.2(5) ?
C23C C22C C21A . . 115.6(12) ?
C23C C22C H22C . . 122.2 ?
C21A C22C H22C . . 122.2 ?
C24C C23C C22C . . 112.0(15) ?
C24C C23C H23C . . 124.0 ?
C22C C23C H23C . . 124.0 ?
C23C C24C S2C . . 110.6(13) ?
C23C C24C H24C . . 124.7 ?
S2C C24C H24C . . 124.7 ?
C21A S2C C24C . . 93.8(7) ?
C36A C31A C32A . . 115.3(2) ?
C36A C31A B1A . . 121.7(2) ?
C32A C31A B1A . . 123.0(2) ?
C33A C32A C31A . . 122.5(2) ?
C33A C32A C37A . . 117.1(2) ?
C31A C32A C37A . . 120.4(2) ?
C32A C33A C34A . . 119.8(2) ?
C32A C33A H33A . . 120.1 ?
C34A C33A H33A . . 120.1 ?
C35A C34A C33A . . 119.9(2) ?
C35A C34A C38A . . 120.2(2) ?
C33A C34A C38A . . 119.9(2) ?
C34A C35A C36A . . 119.6(2) ?
C34A C35A H35A . . 120.2 ?
C36A C35A H35A . . 120.2 ?
C35A C36A C31A . . 122.7(2) ?
C35A C36A C39A . . 115.9(2) ?
C31A C36A C39A . . 121.3(2) ?
F3A C37A F2A . . 106.4(2) ?
F3A C37A F1A . . 106.1(2) ?
F2A C37A F1A . . 105.4(2) ?
F3A C37A C32A . . 112.6(2) ?
F2A C37A C32A . . 113.2(2) ?
F1A C37A C32A . . 112.6(2) ?
F5A C38A F4A . . 105.9(2) ?
F6C C38A F5C . . 103.(2) ?
F5A C38A F6A . . 107.9(2) ?
F4A C38A F6A . . 104.6(2) ?
F6C C38A F4C . . 102.1(19) ?
F5C C38A F4C . . 106.(2) ?
F6C C38A C34A . . 124.2(17) ?
F5A C38A C34A . . 112.8(2) ?
F4A C38A C34A . . 112.4(2) ?
F5C C38A C34A . . 112.(2) ?
F6A C38A C34A . . 112.7(2) ?
F4C C38A C34A . . 108.6(12) ?
F8A C39A F7A . . 106.7(2) ?
F8A C39A F9A . . 106.2(2) ?
F7A C39A F9A . . 105.7(2) ?
F8A C39A C36A . . 114.7(2) ?
F7A C39A C36A . . 111.9(2) ?
F9A C39A C36A . . 111.0(2) ?
N1A C41A C42A . . 112.76(19) ?
N1A C41A H41A . . 109.0 ?
C42A C41A H41A . . 109.0 ?
N1A C41A H41B . . 109.0 ?
C42A C41A H41B . . 109.0 ?
H41A C41A H41B . . 107.8 ?
O2A C42A O3A . . 126.9(2) ?
O2A C42A C41A . . 124.8(2) ?
O3A C42A C41A . . 108.30(19) ?
O3A C43A C44A . . 110.33(19) ?
O3A C43A C45A . . 102.0(2) ?
C44A C43A C45A . . 111.3(2) ?
O3A C43A C46A . . 109.9(2) ?
C44A C43A C46A . . 111.8(2) ?
C45A C43A C46A . . 111.1(2) ?
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 ?
C3B B1B C4B . . 112.3(2) ?
C3B B1B C31B . . 124.0(2) ?
C4B B1B C31B . . 123.7(2) ?
C4B N2B C1B . . 124.2(2) ?
C4B N2B C5B . . 111.50(18) ?
C1B N2B C5B . . 124.24(19) ?
C6B N1B C4B . . 112.98(19) ?
C6B N1B C41B . . 119.94(19) ?
C4B N1B C41B . . 126.13(19) ?
C42B O3B C43B . . 121.12(18) ?
C16B S1B C13B . . 92.89(14) ?
N2B C1B C2B . . 117.7(2) ?
N2B C1B C11B . . 117.9(2) ?
C2B C1B C11B . . 124.4(2) ?
C1B C2B C3B . . 124.0(2) ?
C1B C2B H2B . . 118.0 ?
C3B C2B H2B . . 118.0 ?
C2B C3B C21B . . 114.7(2) ?
C2B C3B B1B . . 120.1(2) ?
C21B C3B B1B . . 125.2(2) ?
N2B C4B N1B . . 106.26(19) ?
N2B C4B B1B . . 121.5(2) ?
N1B C4B B1B . . 132.2(2) ?
N2B C5B C6B . . 103.08(18) ?
N2B C5B H511 . . 111.1 ?
C6B C5B H511 . . 111.1 ?
N2B C5B H512 . . 111.1 ?
C6B C5B H512 . . 111.1 ?
H511 C5B H512 . . 109.1 ?
O1B C6B N1B . . 126.2(2) ?
O1B C6B C5B . . 127.7(2) ?
N1B C6B C5B . . 106.11(19) ?
C12B C11B C1B . . 125.1(2) ?
C12B C11B H11B . . 117.4 ?
C1B C11B H11B . . 117.4 ?
C11B C12B C13B . . 125.3(2) ?
C11B C12B H12B . . 117.4 ?
C13B C12B H12B . . 117.4 ?
C12B C13B C14B . . 125.0(2) ?
C12B C13B S1B . . 123.0(2) ?
C14B C13B S1B . . 112.00(18) ?
C13B C14B C15B . . 107.1(2) ?
C13B C14B H14B . . 126.4 ?
C15B C14B H14B . . 126.4 ?
C16B C15B C14B . . 115.5(2) ?
C16B C15B H15B . . 122.2 ?
C14B C15B H15B . . 122.2 ?
C15B C16B S1B . . 112.4(2) ?
C15B C16B H16B . . 123.8 ?
S1B C16B H16B . . 123.8 ?
C22B C21B C3B . . 128.9(4) ?
C22D C21B C3B . . 130.2(10) ?
C22B C21B S2B . . 109.1(4) ?
C3B C21B S2B . . 121.82(18) ?
C22D C21B S2D . . 109.9(10) ?
C3B C21B S2D . . 119.8(4) ?
C21B C22B C23B . . 116.4(6) ?
C21B C22B H22B . . 121.8 ?
C23B C22B H22B . . 121.8 ?
C24B C23B C22B . . 110.7(6) ?
C24B C23B H23B . . 124.7 ?
C22B C23B H23B . . 124.7 ?
C23B C24B S2B . . 112.4(5) ?
C23B C24B H24B . . 123.8 ?
S2B C24B H24B . . 123.8 ?
C21B S2B C24B . . 91.3(2) ?
C21B C22D C23D . . 116.4(17) ?
C21B C22D H22D . . 121.8 ?
C23D C22D H22D . . 121.8 ?
C24D C23D C22D . . 107.(2) ?
C24D C23D H23D . . 126.7 ?
C22D C23D H23D . . 126.7 ?
C23D C24D S2D . . 115.8(18) ?
C23D C24D H24D . . 122.1 ?
S2D C24D H24D . . 122.1 ?
C21B S2D C24D . . 88.1(10) ?
C36B C31B C32B . . 115.0(2) ?
C36B C31B B1B . . 123.3(2) ?
C32B C31B B1B . . 121.7(2) ?
C33B C32B C31B . . 122.8(2) ?
C33B C32B C37B . . 117.4(2) ?
C31B C32B C37B . . 119.8(2) ?
C34B C33B C32B . . 119.5(2) ?
C34B C33B H33B . . 120.3 ?
C32B C33B H33B . . 120.3 ?
C35B C34B C33B . . 120.1(2) ?
C35B C34B C38B . . 120.1(2) ?
C33B C34B C38B . . 119.8(2) ?
C34B C35B C36B . . 119.7(2) ?
C34B C35B H35B . . 120.1 ?
C36B C35B H35B . . 120.1 ?
C35B C36B C31B . . 122.8(2) ?
C35B C36B C39B . . 115.2(2) ?
C31B C36B C39B . . 122.0(2) ?
F2B C37B F3B . . 106.24(19) ?
F2B C37B F1B . . 106.10(19) ?
F3B C37B F1B . . 105.94(19) ?
F2B C37B C32B . . 113.12(19) ?
F3B C37B C32B . . 112.55(19) ?
F1B C37B C32B . . 112.32(19) ?
F5B C38B F6B . . 107.6(2) ?
F5B C38B F4B . . 107.1(2) ?
F6B C38B F4B . . 106.3(2) ?
F5B C38B C34B . . 112.3(2) ?
F6B C38B C34B . . 112.1(2) ?
F4B C38B C34B . . 111.2(2) ?
F7B C39B F8B . . 109.4(6) ?
F9D C39B F8D . . 108.9(8) ?
F7B C39B F9B . . 106.2(4) ?
F8B C39B F9B . . 103.9(5) ?
F9D C39B F7D . . 103.6(5) ?
F8D C39B F7D . . 102.2(7) ?
F7B C39B C36B . . 113.9(4) ?
F9D C39B C36B . . 114.9(4) ?
F8B C39B C36B . . 115.2(6) ?
F8D C39B C36B . . 116.3(8) ?
F9B C39B C36B . . 107.3(3) ?
F7D C39B C36B . . 109.4(4) ?
N1B C41B C42B . . 111.41(19) ?
N1B C41B H41C . . 109.3 ?
C42B C41B H41C . . 109.3 ?
N1B C41B H41D . . 109.3 ?
C42B C41B H41D . . 109.3 ?
H41C C41B H41D . . 108.0 ?
O2B C42B O3B . . 127.3(2) ?
O2B C42B C41B . . 124.0(2) ?
O3B C42B C41B . . 108.67(19) ?
O3B C43B C44B . . 110.5(2) ?
O3B C43B C45B . . 108.8(2) ?
C44B C43B C45B . . 112.9(2) ?
O3B C43B C46B . . 102.1(2) ?
C44B C43B C46B . . 110.7(2) ?
C45B C43B C46B . . 111.3(2) ?
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 ?
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
S1A C16A . 1.704(3) ?
S1A C13A . 1.729(2) ?
B1A C4A . 1.500(4) ?
B1A C3A . 1.505(4) ?
B1A C31A . 1.598(4) ?
N2A C4A . 1.366(3) ?
N2A C1A . 1.371(3) ?
N2A C5A . 1.468(3) ?
N1A C6A . 1.375(3) ?
N1A C4A . 1.411(3) ?
N1A C41A . 1.445(3) ?
O1A C6A . 1.210(3) ?
O2A C42A . 1.200(3) ?
O3A C42A . 1.338(3) ?
O3A C43A . 1.490(3) ?
C1A C2A . 1.379(3) ?
C1A C11A . 1.459(3) ?
C2A C3A . 1.404(3) ?
C2A H2A . 0.95 ?
C3A C21A . 1.471(3) ?
C5A C6A . 1.500(3) ?
C5A H501 . 0.99 ?
C5A H502 . 0.99 ?
C11A C12A . 1.341(3) ?
C11A H11A . 0.95 ?
C12A C13A . 1.439(3) ?
C12A H12A . 0.95 ?
C13A C14A . 1.394(3) ?
C14A C15A . 1.414(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.347(4) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C22C . 1.386(11) ?
C21A C22A . 1.388(10) ?
C21A S2C . 1.703(5) ?
C21A S2A . 1.706(3) ?
C22A C23A . 1.394(12) ?
C22A H22A . 0.95 ?
C23A C24A . 1.358(10) ?
C23A H23A . 0.95 ?
C24A S2A . 1.712(10) ?
C24A H24A . 0.95 ?
C22C C23C . 1.385(13) ?
C22C H22C . 0.95 ?
C23C C24C . 1.366(12) ?
C23C H23C . 0.95 ?
C24C S2C . 1.711(12) ?
C24C H24C . 0.95 ?
C31A C36A . 1.411(3) ?
C31A C32A . 1.415(3) ?
C32A C33A . 1.383(3) ?
C32A C37A . 1.508(3) ?
C33A C34A . 1.391(4) ?
C33A H33A . 0.95 ?
C34A C35A . 1.383(4) ?
C34A C38A . 1.488(4) ?
C35A C36A . 1.390(3) ?
C35A H35A . 0.95 ?
C36A C39A . 1.514(3) ?
C37A F3A . 1.330(3) ?
C37A F2A . 1.336(3) ?
C37A F1A . 1.341(3) ?
C38A F6C . 1.316(15) ?
C38A F5A . 1.326(3) ?
C38A F4A . 1.334(3) ?
C38A F5C . 1.334(15) ?
C38A F6A . 1.338(3) ?
C38A F4C . 1.358(14) ?
C39A F8A . 1.315(3) ?
C39A F7A . 1.335(3) ?
C39A F9A . 1.343(3) ?
C41A C42A . 1.517(3) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C43A C44A . 1.507(4) ?
C43A C45A . 1.509(4) ?
C43A C46A . 1.510(4) ?
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 C3B . 1.501(4) ?
B1B C4B . 1.507(4) ?
B1B C31B . 1.606(3) ?
N2B C4B . 1.366(3) ?
N2B C1B . 1.371(3) ?
N2B C5B . 1.469(3) ?
N1B C6B . 1.372(3) ?
N1B C4B . 1.409(3) ?
N1B C41B . 1.447(3) ?
O1B C6B . 1.215(3) ?
O2B C42B . 1.203(3) ?
O3B C42B . 1.331(3) ?
O3B C43B . 1.486(3) ?
S1B C16B . 1.691(3) ?
S1B C13B . 1.717(3) ?
C1B C2B . 1.377(3) ?
C1B C11B . 1.460(3) ?
C2B C3B . 1.403(3) ?
C2B H2B . 0.95 ?
C3B C21B . 1.480(3) ?
C5B C6B . 1.503(3) ?
C5B H511 . 0.99 ?
C5B H512 . 0.99 ?
C11B C12B . 1.337(3) ?
C11B H11B . 0.95 ?
C12B C13B . 1.449(3) ?
C12B H12B . 0.95 ?
C13B C14B . 1.452(3) ?
C14B C15B . 1.454(3) ?
C14B H14B . 0.95 ?
C15B C16B . 1.348(4) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21B C22B . 1.367(7) ?
C21B C22D . 1.374(14) ?
C21B S2B . 1.721(3) ?
C21B S2D . 1.730(9) ?
C22B C23B . 1.390(8) ?
C22B H22B . 0.95 ?
C23B C24B . 1.351(6) ?
C23B H23B . 0.95 ?
C24B S2B . 1.740(6) ?
C24B H24B . 0.95 ?
C22D C23D . 1.378(15) ?
C22D H22D . 0.95 ?
C23D C24D . 1.372(14) ?
C23D H23D . 0.95 ?
C24D S2D . 1.746(16) ?
C24D H24D . 0.95 ?
C31B C36B . 1.408(3) ?
C31B C32B . 1.413(3) ?
C32B C33B . 1.390(3) ?
C32B C37B . 1.499(3) ?
C33B C34B . 1.387(4) ?
C33B H33B . 0.95 ?
C34B C35B . 1.379(4) ?
C34B C38B . 1.511(3) ?
C35B C36B . 1.393(3) ?
C35B H35B . 0.95 ?
C36B C39B . 1.501(4) ?
C37B F2B . 1.336(3) ?
C37B F3B . 1.343(3) ?
C37B F1B . 1.354(3) ?
C38B F5B . 1.328(3) ?
C38B F6B . 1.332(3) ?
C38B F4B . 1.346(3) ?
C39B F7B . 1.293(6) ?
C39B F9D . 1.307(6) ?
C39B F8B . 1.314(8) ?
C39B F8D . 1.322(10) ?
C39B F9B . 1.375(6) ?
C39B F7D . 1.378(7) ?
C41B C42B . 1.529(3) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C43B C44B . 1.511(4) ?
C43B C45B . 1.514(4) ?
C43B C46B . 1.519(4) ?
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 ?
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 . . . . 0.5(3) ?
C5A N2A C1A C2A . . . . 179.3(2) ?
C4A N2A C1A C11A . . . . -178.1(2) ?
C5A N2A C1A C11A . . . . 0.7(3) ?
N2A C1A C2A C3A . . . . 0.0(4) ?
C11A C1A C2A C3A . . . . 178.5(2) ?
C1A C2A C3A C21A . . . . -179.2(2) ?
C1A C2A C3A B1A . . . . 0.4(4) ?
C4A B1A C3A C2A . . . . -1.1(3) ?
C31A B1A C3A C2A . . . . 176.6(2) ?
C4A B1A C3A C21A . . . . 178.5(2) ?
C31A B1A C3A C21A . . . . -3.8(4) ?
C1A N2A C4A N1A . . . . 178.30(19) ?
C5A N2A C4A N1A . . . . -0.7(2) ?
C1A N2A C4A B1A . . . . -1.4(3) ?
C5A N2A C4A B1A . . . . 179.7(2) ?
C6A N1A C4A N2A . . . . -0.9(2) ?
C41A N1A C4A N2A . . . . 178.9(2) ?
C6A N1A C4A B1A . . . . 178.7(2) ?
C41A N1A C4A B1A . . . . -1.5(4) ?
C3A B1A C4A N2A . . . . 1.6(3) ?
C31A B1A C4A N2A . . . . -176.1(2) ?
C3A B1A C4A N1A . . . . -178.0(2) ?
C31A B1A C4A N1A . . . . 4.4(4) ?
C4A N2A C5A C6A . . . . 1.8(2) ?
C1A N2A C5A C6A . . . . -177.2(2) ?
C4A N1A C6A O1A . . . . -177.9(2) ?
C41A N1A C6A O1A . . . . 2.3(4) ?
C4A N1A C6A C5A . . . . 2.0(3) ?
C41A N1A C6A C5A . . . . -177.79(19) ?
N2A C5A C6A O1A . . . . 177.7(2) ?
N2A C5A C6A N1A . . . . -2.2(2) ?
N2A C1A C11A C12A . . . . 172.6(2) ?
C2A C1A C11A C12A . . . . -5.9(4) ?
C1A C11A C12A C13A . . . . 179.8(2) ?
C11A C12A C13A C14A . . . . -177.2(3) ?
C11A C12A C13A S1A . . . . 2.3(4) ?
C16A S1A C13A C14A . . . . 1.3(2) ?
C16A S1A C13A C12A . . . . -178.3(2) ?
C12A C13A C14A C15A . . . . 178.0(2) ?
S1A C13A C14A C15A . . . . -1.6(3) ?
C13A C14A C15A C16A . . . . 1.1(3) ?
C14A C15A C16A S1A . . . . -0.1(3) ?
C13A S1A C16A C15A . . . . -0.7(2) ?
C2A C3A C21A C22C . . . . -14.1(10) ?
B1A C3A C21A C22C . . . . 166.3(9) ?
C2A C3A C21A C22A . . . . 163.3(9) ?
B1A C3A C21A C22A . . . . -16.3(9) ?
C2A C3A C21A S2C . . . . 162.6(3) ?
B1A C3A C21A S2C . . . . -17.0(4) ?
C2A C3A C21A S2A . . . . -11.3(3) ?
B1A C3A C21A S2A . . . . 169.1(2) ?
C3A C21A C22A C23A . . . . -171.9(10) ?
S2A C21A C22A C23A . . . . 3.2(15) ?
C21A C22A C23A C24A . . . . -3.(2) ?
C22A C23A C24A S2A . . . . 2.(2) ?
C22A C21A S2A C24A . . . . -1.9(9) ?
C3A C21A S2A C24A . . . . 173.7(6) ?
C23A C24A S2A C21A . . . . 0.1(13) ?
C3A C21A C22C C23C . . . . 178.2(12) ?
S2C C21A C22C C23C . . . . 1.1(18) ?
C21A C22C C23C C24C . . . . 0.(3) ?
C22C C23C C24C S2C . . . . -1.(2) ?
C22C C21A S2C C24C . . . . -1.6(11) ?
C3A C21A S2C C24C . . . . -178.9(8) ?
C23C C24C S2C C21A . . . . 1.8(17) ?
C4A B1A C31A C36A . . . . 96.8(3) ?
C3A B1A C31A C36A . . . . -80.6(3) ?
C4A B1A C31A C32A . . . . -84.7(3) ?
C3A B1A C31A C32A . . . . 97.8(3) ?
C36A C31A C32A C33A . . . . -3.0(3) ?
B1A C31A C32A C33A . . . . 178.5(2) ?
C36A C31A C32A C37A . . . . 176.8(2) ?
B1A C31A C32A C37A . . . . -1.7(3) ?
C31A C32A C33A C34A . . . . 0.4(4) ?
C37A C32A C33A C34A . . . . -179.4(2) ?
C32A C33A C34A C35A . . . . 2.8(4) ?
C32A C33A C34A C38A . . . . -179.1(2) ?
C33A C34A C35A C36A . . . . -3.2(4) ?
C38A C34A C35A C36A . . . . 178.7(2) ?
C34A C35A C36A C31A . . . . 0.4(4) ?
C34A C35A C36A C39A . . . . 176.6(2) ?
C32A C31A C36A C35A . . . . 2.6(3) ?
B1A C31A C36A C35A . . . . -178.9(2) ?
C32A C31A C36A C39A . . . . -173.4(2) ?
B1A C31A C36A C39A . . . . 5.2(3) ?
C33A C32A C37A F3A . . . . 8.3(3) ?
C31A C32A C37A F3A . . . . -171.6(2) ?
C33A C32A C37A F2A . . . . 129.0(2) ?
C31A C32A C37A F2A . . . . -50.9(3) ?
C33A C32A C37A F1A . . . . -111.7(2) ?
C31A C32A C37A F1A . . . . 68.5(3) ?
C35A C34A C38A F6C . . . . 36.(2) ?
C33A C34A C38A F6C . . . . -142.(2) ?
C35A C34A C38A F5A . . . . -145.4(3) ?
C33A C34A C38A F5A . . . . 36.5(4) ?
C35A C34A C38A F4A . . . . 94.9(3) ?
C33A C34A C38A F4A . . . . -83.2(3) ?
C35A C34A C38A F5C . . . . 160.(2) ?
C33A C34A C38A F5C . . . . -18.(2) ?
C35A C34A C38A F6A . . . . -23.0(3) ?
C33A C34A C38A F6A . . . . 158.9(2) ?
C35A C34A C38A F4C . . . . -83.6(17) ?
C33A C34A C38A F4C . . . . 98.2(17) ?
C35A C36A C39A F8A . . . . 148.2(2) ?
C31A C36A C39A F8A . . . . -35.6(3) ?
C35A C36A C39A F7A . . . . 26.4(3) ?
C31A C36A C39A F7A . . . . -157.4(2) ?
C35A C36A C39A F9A . . . . -91.5(3) ?
C31A C36A C39A F9A . . . . 84.7(3) ?
C6A N1A C41A C42A . . . . 93.3(2) ?
C4A N1A C41A C42A . . . . -86.5(3) ?
C43A O3A C42A O2A . . . . -6.4(4) ?
C43A O3A C42A C41A . . . . 173.53(19) ?
N1A C41A C42A O2A . . . . -5.5(3) ?
N1A C41A C42A O3A . . . . 174.64(18) ?
C42A O3A C43A C44A . . . . 66.4(3) ?
C42A O3A C43A C45A . . . . -175.3(2) ?
C42A O3A C43A C46A . . . . -57.4(3) ?
C4B N2B C1B C2B . . . . 3.0(3) ?
C5B N2B C1B C2B . . . . -178.1(2) ?
C4B N2B C1B C11B . . . . -178.4(2) ?
C5B N2B C1B C11B . . . . 0.6(3) ?
N2B C1B C2B C3B . . . . 1.1(4) ?
C11B C1B C2B C3B . . . . -177.4(2) ?
C1B C2B C3B C21B . . . . 177.3(2) ?
C1B C2B C3B B1B . . . . -2.7(4) ?
C4B B1B C3B C2B . . . . 0.4(3) ?
C31B B1B C3B C2B . . . . -178.3(2) ?
C4B B1B C3B C21B . . . . -179.6(2) ?
C31B B1B C3B C21B . . . . 1.7(4) ?
C1B N2B C4B N1B . . . . 176.7(2) ?
C5B N2B C4B N1B . . . . -2.3(2) ?
C1B N2B C4B B1B . . . . -5.3(3) ?
C5B N2B C4B B1B . . . . 175.6(2) ?
C6B N1B C4B N2B . . . . 0.9(3) ?
C41B N1B C4B N2B . . . . -167.8(2) ?
C6B N1B C4B B1B . . . . -176.7(2) ?
C41B N1B C4B B1B . . . . 14.6(4) ?
C3B B1B C4B N2B . . . . 3.4(3) ?
C31B B1B C4B N2B . . . . -177.9(2) ?
C3B B1B C4B N1B . . . . -179.3(2) ?
C31B B1B C4B N1B . . . . -0.6(4) ?
C4B N2B C5B C6B . . . . 2.7(2) ?
C1B N2B C5B C6B . . . . -176.3(2) ?
C4B N1B C6B O1B . . . . -179.1(2) ?
C41B N1B C6B O1B . . . . -9.6(4) ?
C4B N1B C6B C5B . . . . 0.8(3) ?
C41B N1B C6B C5B . . . . 170.28(19) ?
N2B C5B C6B O1B . . . . 177.8(2) ?
N2B C5B C6B N1B . . . . -2.0(2) ?
N2B C1B C11B C12B . . . . 172.8(2) ?
C2B C1B C11B C12B . . . . -8.6(4) ?
C1B C11B C12B C13B . . . . 175.9(2) ?
C11B C12B C13B C14B . . . . -170.1(2) ?
C11B C12B C13B S1B . . . . 9.2(4) ?
C16B S1B C13B C12B . . . . -177.4(2) ?
C16B S1B C13B C14B . . . . 2.0(2) ?
C12B C13B C14B C15B . . . . 176.6(2) ?
S1B C13B C14B C15B . . . . -2.7(3) ?
C13B C14B C15B C16B . . . . 2.4(3) ?
C14B C15B C16B S1B . . . . -1.0(3) ?
C13B S1B C16B C15B . . . . -0.6(2) ?
C2B C3B C21B C22B . . . . 41.3(5) ?
B1B C3B C21B C22B . . . . -138.7(5) ?
C2B C3B C21B C22D . . . . -142.4(18) ?
B1B C3B C21B C22D . . . . 37.5(18) ?
C2B C3B C21B S2B . . . . -133.8(2) ?
B1B C3B C21B S2B . . . . 46.2(3) ?
C2B C3B C21B S2D . . . . 40.7(6) ?
B1B C3B C21B S2D . . . . -139.3(5) ?
C3B C21B C22B C23B . . . . -177.0(6) ?
S2B C21B C22B C23B . . . . -1.4(8) ?
C21B C22B C23B C24B . . . . 1.1(12) ?
C22B C23B C24B S2B . . . . -0.2(11) ?
C22B C21B S2B C24B . . . . 1.0(5) ?
C3B C21B S2B C24B . . . . 177.0(3) ?
C23B C24B S2B C21B . . . . -0.5(7) ?
C3B C21B C22D C23D . . . . 163.(2) ?
S2D C21B C22D C23D . . . . -20.(3) ?
C21B C22D C23D C24D . . . . 19.(4) ?
C22D C23D C24D S2D . . . . -10.(5) ?
C22D C21B S2D C24D . . . . 11.(2) ?
C3B C21B S2D C24D . . . . -171.9(17) ?
C23D C24D S2D C21B . . . . 0.(4) ?
C3B B1B C31B C36B . . . . -96.3(3) ?
C4B B1B C31B C36B . . . . 85.1(3) ?
C3B B1B C31B C32B . . . . 84.3(3) ?
C4B B1B C31B C32B . . . . -94.2(3) ?
C36B C31B C32B C33B . . . . -1.6(3) ?
B1B C31B C32B C33B . . . . 177.8(2) ?
C36B C31B C32B C37B . . . . 178.8(2) ?
B1B C31B C32B C37B . . . . -1.8(3) ?
C31B C32B C33B C34B . . . . 0.6(4) ?
C37B C32B C33B C34B . . . . -179.7(2) ?
C32B C33B C34B C35B . . . . 1.0(3) ?
C32B C33B C34B C38B . . . . -179.5(2) ?
C33B C34B C35B C36B . . . . -1.4(4) ?
C38B C34B C35B C36B . . . . 179.0(2) ?
C34B C35B C36B C31B . . . . 0.4(4) ?
C34B C35B C36B C39B . . . . -177.1(2) ?
C32B C31B C36B C35B . . . . 1.1(3) ?
B1B C31B C36B C35B . . . . -178.3(2) ?
C32B C31B C36B C39B . . . . 178.4(2) ?
B1B C31B C36B C39B . . . . -1.0(4) ?
C33B C32B C37B F2B . . . . 119.4(2) ?
C31B C32B C37B F2B . . . . -60.9(3) ?
C33B C32B C37B F3B . . . . -1.1(3) ?
C31B C32B C37B F3B . . . . 178.6(2) ?
C33B C32B C37B F1B . . . . -120.5(2) ?
C31B C32B C37B F1B . . . . 59.2(3) ?
C35B C34B C38B F5B . . . . 99.9(3) ?
C33B C34B C38B F5B . . . . -79.6(3) ?
C35B C34B C38B F6B . . . . -21.3(3) ?
C33B C34B C38B F6B . . . . 159.2(2) ?
C35B C34B C38B F4B . . . . -140.1(2) ?
C33B C34B C38B F4B . . . . 40.4(3) ?
C35B C36B C39B F7B . . . . -18.0(9) ?
C31B C36B C39B F7B . . . . 164.5(9) ?
C35B C36B C39B F9D . . . . 65.5(11) ?
C31B C36B C39B F9D . . . . -112.0(11) ?
C35B C36B C39B F8B . . . . -145.6(6) ?
C31B C36B C39B F8B . . . . 36.9(7) ?
C35B C36B C39B F8D . . . . -165.6(10) ?
C31B C36B C39B F8D . . . . 16.9(11) ?
C35B C36B C39B F9B . . . . 99.2(7) ?
C31B C36B C39B F9B . . . . -78.3(7) ?
C35B C36B C39B F7D . . . . -50.5(8) ?
C31B C36B C39B F7D . . . . 132.0(8) ?
C6B N1B C41B C42B . . . . -72.8(3) ?
C4B N1B C41B C42B . . . . 95.2(3) ?
C43B O3B C42B O2B . . . . 4.5(4) ?
C43B O3B C42B C41B . . . . -173.37(19) ?
N1B C41B C42B O2B . . . . 21.4(3) ?
N1B C41B C42B O3B . . . . -160.59(19) ?
C42B O3B C43B C44B . . . . -60.0(3) ?
C42B O3B C43B C45B . . . . 64.5(3) ?
C42B O3B C43B C46B . . . . -177.8(2) ?
