# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk9839
_database_code_depnum_ccdc_archive 'CCDC 2055393'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H33 B Cl F9 N2 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         808.92

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7527(2)
_cell_length_b                   21.1140(4)
_cell_length_c                   21.2756(4)
_cell_angle_alpha                105.5310(10)
_cell_angle_beta                 100.8150(10)
_cell_angle_gamma                97.6900(10)
_cell_volume                     3649.92(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.2169
_cell_measurement_theta_max      68.1898
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.073
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660

_exptl_absorpt_coefficient_mu    1.756
_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_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            124898
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         68.42
_diffrn_reflns_theta_full        68.42
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;

Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_reflns_number_total             13074
_reflns_number_gt                10718
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0840
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         13074
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.8378P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 v2019.1-0 '
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk9731
_database_code_depnum_ccdc_archive 'CCDC 2055394'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 B F9 N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         706.40

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6617(3)
_cell_length_b                   14.0040(3)
_cell_length_c                   18.5575(4)
_cell_angle_alpha                70.2330(10)
_cell_angle_beta                 87.7710(10)
_cell_angle_gamma                83.5410(10)
_cell_volume                     3319.98(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.5300
_cell_measurement_theta_max      66.7703
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448

_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            51792
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_full        66.84
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;

Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

Three CF3 groups are disordered over two positions. Several restraints
(SADI, SAME, ISOR and SIMU) were used in order to improve refinement
stability.
;

_reflns_number_total             11739
_reflns_number_gt                8503
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1482
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         11739
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     283
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+0.8138P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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 0.8572(2) 0.3311(2) 0.31525(16) 0.0262(6) Uani d . . . 1.0 . .
N N1A 0.71277(15) 0.34274(16) 0.21991(11) 0.0270(4) Uani d . . . 1.0 . .
N N2A 0.83888(15) 0.43336(15) 0.17585(11) 0.0253(4) Uani d . . . 1.0 . .
O O1A 0.62580(13) 0.37079(14) 0.10929(10) 0.0329(4) Uani d . . . 1.0 . .
O O2A 0.52503(14) 0.42342(15) 0.25773(11) 0.0393(5) Uani d . . . 1.0 . .
O O3A 0.52815(13) 0.28170(15) 0.36414(10) 0.0357(4) Uani d . . . 1.0 . .
C C1A 0.92479(18) 0.47657(19) 0.17310(14) 0.0263(5) Uani d . . . 1.0 . .
C C2A 0.97692(18) 0.45043(19) 0.24063(13) 0.0260(5) Uani d . . . 1.0 . .
H H2A 1.0348 0.4827 0.2396 0.031 Uiso calc U . R 1.0 . .
C C3A 0.95076(18) 0.38032(18) 0.31001(13) 0.0260(5) Uani d . . . 1.0 . .
C C4A 0.80197(18) 0.36771(18) 0.24045(13) 0.0251(5) Uani d . . . 1.0 . .
C C5A 0.77520(18) 0.45158(19) 0.10965(13) 0.0274(5) Uani d . . . 1.0 . .
H H5A1 0.8112 0.4311 0.069 0.033 Uiso calc U . R 1.0 . .
H H5A2 0.7487 0.5243 0.0883 0.033 Uiso calc U . R 1.0 . .
C C6A 0.69461(18) 0.38506(19) 0.14314(14) 0.0279(5) Uani d . . . 1.0 . .
C C11A 0.95594(19) 0.54522(19) 0.09920(14) 0.0288(5) Uani d . . . 1.0 . .
H H11A 0.9169 0.5533 0.0559 0.035 Uiso calc U . R 1.0 . .
C C12A 1.0337(2) 0.5971(2) 0.08732(14) 0.0324(6) Uani d . . . 1.0 . .
H H12A 1.0717 0.5892 0.1312 0.039 Uiso calc U . R 1.0 . .
C C13A 1.0679(2) 0.6653(2) 0.01427(14) 0.0317(6) Uani d . . . 1.0 . .
C C14A 1.1490(2) 0.7187(2) 0.01290(16) 0.0374(6) Uani d . . . 1.0 . .
H H14A 1.1807 0.7106 0.0596 0.045 Uiso calc U . R 1.0 . .
C C15A 1.1839(2) 0.7830(2) -0.05532(16) 0.0435(7) Uani d . . . 1.0 . .
H H15A 1.2397 0.8178 -0.0553 0.052 Uiso calc U . R 1.0 . .
C C16A 1.1375(2) 0.7965(2) -0.12324(16) 0.0428(7) Uani d . . . 1.0 . .
H H16A 1.1605 0.8415 -0.17 0.051 Uiso calc U . R 1.0 . .
C C17A 1.0575(2) 0.7445(2) -0.12315(16) 0.0387(6) Uani d . . . 1.0 . .
H H17A 1.0257 0.7538 -0.17 0.046 Uiso calc U . R 1.0 . .
C C18A 1.0233(2) 0.6790(2) -0.05553(15) 0.0344(6) Uani d . . . 1.0 . .
H H18A 0.9688 0.6429 -0.0565 0.041 Uiso calc U . R 1.0 . .
C C21A 1.01728(18) 0.3597(2) 0.37665(13) 0.0276(5) Uani d . . . 1.0 . .
C C22A 1.04539(19) 0.4398(2) 0.39689(15) 0.0329(6) Uani d . . . 1.0 . .
H H22A 1.023 0.5082 0.3674 0.039 Uiso calc U . R 1.0 . .
C C23A 1.1059(2) 0.4209(2) 0.45982(15) 0.0373(6) Uani d . . . 1.0 . .
H H23A 1.1238 0.4763 0.4732 0.045 Uiso calc U . R 1.0 . .
C C24A 1.1400(2) 0.3222(2) 0.50291(15) 0.0374(6) Uani d . . . 1.0 . .
H H24A 1.1812 0.3096 0.5459 0.045 Uiso calc U . R 1.0 . .
C C25A 1.1141(2) 0.2428(2) 0.48328(15) 0.0390(7) Uani d . . . 1.0 . .
H H25A 1.1382 0.1748 0.5124 0.047 Uiso calc U . R 1.0 . .
C C26A 1.0530(2) 0.2608(2) 0.42109(15) 0.0343(6) Uani d . . . 1.0 . .
H H26A 1.0351 0.2046 0.4086 0.041 Uiso calc U . R 1.0 . .
C C31A 0.81732(18) 0.25303(19) 0.39271(14) 0.0267(5) Uani d . . . 1.0 . .
C C32A 0.8343(2) 0.1462(2) 0.41320(14) 0.0315(6) Uani d . . . 1.0 . .
C C33A 0.7981(2) 0.0797(2) 0.48023(15) 0.0364(6) Uani d . . . 1.0 . .
H H33A 0.8105 0.0081 0.4915 0.044 Uiso calc U . R 1.0 . .
C C34A 0.7441(2) 0.1185(2) 0.53012(15) 0.0352(6) Uani d . . . 1.0 . .
C C35A 0.7265(2) 0.2226(2) 0.51402(14) 0.0323(6) Uani d . . . 1.0 . .
H H35A 0.69 0.2492 0.5489 0.039 Uiso calc U . R 1.0 . .
C C36A 0.76242(18) 0.28833(19) 0.44637(14) 0.0279(5) Uani d . . . 1.0 . .
C C37A 0.8879(2) 0.0938(2) 0.36205(16) 0.0407(7) Uani d U . D 1.0 . .
F F1A 0.9435(5) 0.1504(4) 0.3085(3) 0.0396(12) Uani d U P D 0.76(3) A 1
F F2A 0.9518(8) 0.0152(6) 0.4040(3) 0.073(2) Uani d U P D 0.76(3) A 1
F F3A 0.8285(6) 0.0548(10) 0.3283(6) 0.085(2) Uani d U P D 0.76(3) A 1
F F1C 0.9650(17) 0.135(2) 0.3255(17) 0.075(7) Uani d U P D 0.24(3) A 2
F F2C 0.911(2) -0.0030(8) 0.3900(12) 0.065(5) Uani d U P D 0.24(3) A 2
F F3C 0.8241(15) 0.100(2) 0.3058(13) 0.071(5) Uani d U P D 0.24(3) A 2
C C38A 0.7005(2) 0.0479(2) 0.60148(17) 0.0458(7) Uani d U . D 1.0 . .
F F4A 0.7353(5) -0.0496(3) 0.6163(3) 0.0523(17) Uani d U P D 0.76(3) B 1
F F5A 0.7170(6) 0.0740(5) 0.6622(3) 0.0402(13) Uani d U P D 0.76(3) B 1
F F6A 0.6017(3) 0.0528(6) 0.5956(3) 0.0529(17) Uani d U P D 0.76(3) B 1
F F4C 0.765(3) -0.039(2) 0.6223(16) 0.117(9) Uani d U P D 0.24(3) B 2
F F5C 0.696(3) 0.075(2) 0.6639(12) 0.082(8) Uani d U P D 0.24(3) B 2
F F6C 0.6123(18) 0.023(3) 0.5910(15) 0.111(9) Uani d U P D 0.24(3) B 2
C C39A 0.73789(19) 0.4013(2) 0.43032(14) 0.0288(5) Uani d . . . 1.0 . .
F F7A 0.68172(12) 0.42157(12) 0.48571(9) 0.0397(4) Uani d . . . 1.0 . .
F F8A 0.68881(11) 0.44725(11) 0.36445(8) 0.0349(3) Uani d . . . 1.0 . .
F F9A 0.81838(11) 0.44985(11) 0.42564(8) 0.0344(3) Uani d . . . 1.0 . .
C C41A 0.64541(19) 0.27868(19) 0.27108(14) 0.0298(5) Uani d . . . 1.0 . .
H H41A 0.6818 0.233 0.3172 0.036 Uiso calc U . R 1.0 . .
H H41B 0.6195 0.2354 0.2453 0.036 Uiso calc U . R 1.0 . .
C C42A 0.55941(19) 0.3401(2) 0.29551(14) 0.0300(6) Uani d . . . 1.0 . .
C C43A 0.4348(2) 0.3113(2) 0.39911(15) 0.0390(7) Uani d . . . 1.0 . .
C C44A 0.4424(3) 0.4072(3) 0.4168(2) 0.0650(11) Uani d . . . 1.0 . .
H H44A 0.5006 0.3981 0.4485 0.098 Uiso calc U . R 1.0 . .
H H44B 0.3832 0.4219 0.4445 0.098 Uiso calc U . R 1.0 . .
H H44C 0.4482 0.4641 0.3689 0.098 Uiso calc U . R 1.0 . .
C C45A 0.3502(2) 0.3220(3) 0.34614(17) 0.0464(8) Uani d . . . 1.0 . .
H H45A 0.3548 0.3822 0.3003 0.07 Uiso calc U . R 1.0 . .
H H45B 0.2878 0.3297 0.3725 0.07 Uiso calc U . R 1.0 . .
H H45C 0.3531 0.261 0.3312 0.07 Uiso calc U . R 1.0 . .
C C46A 0.4286(3) 0.2195(3) 0.47165(18) 0.0600(10) Uani d . . . 1.0 . .
H H46A 0.427 0.1579 0.458 0.09 Uiso calc U . R 1.0 . .
H H46B 0.3685 0.23 0.4998 0.09 Uiso calc U . R 1.0 . .
H H46C 0.4862 0.2115 0.5039 0.09 Uiso calc U . R 1.0 . .
N N1B 0.51348(15) 0.68292(15) 0.09207(11) 0.0257(4) Uani d . . . 1.0 . .
N N2B 0.39024(14) 0.58563(15) 0.12328(11) 0.0230(4) Uani d . . . 1.0 . .
O O1B 0.60746(12) 0.61157(14) 0.01388(9) 0.0305(4) Uani d . . . 1.0 . .
O O2B 0.70112(14) 0.62895(14) 0.16634(11) 0.0371(4) Uani d . . . 1.0 . .
O O3B 0.69189(13) 0.79198(14) 0.16617(11) 0.0352(4) Uani d . . . 1.0 . .
B B1B 0.3645(2) 0.7286(2) 0.17588(15) 0.0253(6) Uani d . . . 1.0 . .
C C1B 0.30824(18) 0.54263(18) 0.15798(13) 0.0253(5) Uani d . . . 1.0 . .
C C2B 0.25456(18) 0.58857(18) 0.20513(13) 0.0252(5) Uani d . . . 1.0 . .
H H2B 0.2008 0.556 0.233 0.03 Uiso calc U . R 1.0 . .
C C3B 0.27489(18) 0.67959(18) 0.21395(13) 0.0255(5) Uani d . . . 1.0 . .
C C4B 0.42316(17) 0.66890(18) 0.13216(13) 0.0234(5) Uani d . . . 1.0 . .
C C5B 0.45490(18) 0.54515(19) 0.07284(14) 0.0256(5) Uani d . . . 1.0 . .
H H5B1 0.4199 0.5498 0.0258 0.031 Uiso calc U . R 1.0 . .
H H5B2 0.4809 0.4733 0.0994 0.031 Uiso calc U . R 1.0 . .
C C6B 0.53560(18) 0.61408(19) 0.05488(13) 0.0260(5) Uani d . . . 1.0 . .
C C11B 0.28420(18) 0.45350(19) 0.14109(14) 0.0285(5) Uani d . . . 1.0 . .
H H11B 0.3117 0.4438 0.096 0.034 Uiso calc U . R 1.0 . .
C C12B 0.22691(18) 0.38458(19) 0.18363(15) 0.0283(5) Uani d . . . 1.0 . .
H H12B 0.1967 0.3959 0.2274 0.034 Uiso calc U . R 1.0 . .
C C13B 0.20684(18) 0.2927(2) 0.16828(16) 0.0322(6) Uani d . . . 1.0 . .
C C14B 0.2226(2) 0.2816(2) 0.09643(17) 0.0362(6) Uani d . . . 1.0 . .
H H14B 0.2456 0.3358 0.0552 0.043 Uiso calc U . R 1.0 . .
C C15B 0.2050(2) 0.1926(2) 0.0847(2) 0.0452(7) Uani d . . . 1.0 . .
H H15B 0.2156 0.1862 0.0356 0.054 Uiso calc U . R 1.0 . .
C C16B 0.1721(2) 0.1124(2) 0.1446(2) 0.0480(8) Uani d . . . 1.0 . .
H H16B 0.1605 0.0512 0.1365 0.058 Uiso calc U . R 1.0 . .
C C17B 0.1562(2) 0.1221(2) 0.2156(2) 0.0460(7) Uani d . . . 1.0 . .
H H17B 0.1342 0.0671 0.2568 0.055 Uiso calc U . R 1.0 . .
C C18B 0.1721(2) 0.2122(2) 0.22732(17) 0.0381(6) Uani d . . . 1.0 . .
H H18B 0.1591 0.2189 0.2762 0.046 Uiso calc U . R 1.0 . .
C C21B 0.20204(18) 0.72203(19) 0.26084(14) 0.0262(5) Uani d . . . 1.0 . .
C C22B 0.1774(2) 0.6632(2) 0.33491(15) 0.0324(6) Uani d . . . 1.0 . .
H H22B 0.2094 0.5962 0.3571 0.039 Uiso calc U . R 1.0 . .
C C23B 0.1062(2) 0.7014(2) 0.37680(16) 0.0375(6) Uani d . . . 1.0 . .
H H23B 0.0906 0.6606 0.4274 0.045 Uiso calc U . R 1.0 . .
C C24B 0.0585(2) 0.7981(2) 0.34521(16) 0.0371(6) Uani d . . . 1.0 . .
H H24B 0.0101 0.8241 0.3739 0.045 Uiso calc U . R 1.0 . .
C C25B 0.0815(2) 0.8572(2) 0.27148(17) 0.0374(6) Uani d . . . 1.0 . .
H H25B 0.0483 0.9237 0.2493 0.045 Uiso calc U . R 1.0 . .
C C26B 0.1530(2) 0.8196(2) 0.22986(16) 0.0338(6) Uani d . . . 1.0 . .
H H26B 0.1687 0.861 0.1795 0.041 Uiso calc U . R 1.0 . .
C C31B 0.39928(18) 0.83195(19) 0.18034(14) 0.0282(5) Uani d . . . 1.0 . .
C C32B 0.38285(19) 0.9264(2) 0.12034(16) 0.0332(6) Uani d . . . 1.0 . .
C C33B 0.4166(2) 1.0152(2) 0.12312(19) 0.0411(7) Uani d . . . 1.0 . .
H H33B 0.4043 1.0774 0.0817 0.049 Uiso calc U . R 1.0 . .
C C35B 0.4865(2) 0.9221(2) 0.24596(18) 0.0424(7) Uani d . . . 1.0 . .
H H35B 0.5224 0.9206 0.2892 0.051 Uiso calc U . R 1.0 . .
C C36B 0.45303(19) 0.8330(2) 0.24315(15) 0.0325(6) Uani d . . . 1.0 . .
C C37B 0.3336(2) 0.9338(2) 0.04723(16) 0.0363(6) Uani d . . . 1.0 . .
F F1B 0.24560(12) 0.89861(14) 0.05807(9) 0.0458(4) Uani d . . . 1.0 . .
F F2B 0.38755(13) 0.88104(13) 0.00850(9) 0.0448(4) Uani d . . . 1.0 . .
F F3B 0.31886(15) 1.02952(12) -0.00135(10) 0.0551(5) Uani d . . . 1.0 . .
C C34B 0.4675(2) 1.0125(2) 0.18591(19) 0.0430(7) Uani d . . D 1.0 . .
C C38B 0.5038(3) 1.1106(3) 0.1862(3) 0.0451(11) Uani d U P D 0.800(6) C 1
F F4B 0.4820(3) 1.19007(19) 0.12403(18) 0.0783(11) Uani d U P D 0.800(6) C 1
F F5B 0.4700(3) 1.1351(4) 0.2459(3) 0.0780(16) Uani d U P D 0.800(6) C 1
F F6B 0.60205(18) 1.1001(2) 0.1904(2) 0.0613(10) Uani d U P D 0.800(6) C 1
C C38D 0.5116(13) 1.0876(13) 0.2135(10) 0.066(5) Uani d U P D 0.200(6) C 2
F F4D 0.5705(12) 1.0678(9) 0.2707(9) 0.103(5) Uani d U P D 0.200(6) C 2
F F5D 0.5573(16) 1.1433(13) 0.1531(11) 0.103(5) Uani d U P D 0.200(6) C 2
F F6D 0.4411(15) 1.1514(19) 0.2261(15) 0.088(6) Uani d U P D 0.200(6) C 2
C C39B 0.4792(2) 0.7352(2) 0.30791(16) 0.0382(7) Uani d . . . 1.0 . .
F F7B 0.53854(14) 0.74784(16) 0.35951(10) 0.0563(5) Uani d . . . 1.0 . .
F F8B 0.52738(12) 0.66176(12) 0.28454(9) 0.0408(4) Uani d . . . 1.0 . .
F F9B 0.40023(12) 0.69591(13) 0.34720(9) 0.0451(4) Uani d . . . 1.0 . .
C C41B 0.57989(18) 0.75755(19) 0.08965(14) 0.0279(5) Uani d . . . 1.0 . .
H H41C 0.542 0.8159 0.1002 0.034 Uiso calc U . R 1.0 . .
H H41D 0.6075 0.7834 0.0374 0.034 Uiso calc U . R 1.0 . .
C C42B 0.66421(19) 0.7157(2) 0.14658(14) 0.0297(6) Uani d . . . 1.0 . .
C C43B 0.7855(2) 0.7814(2) 0.20836(18) 0.0416(7) Uani d . . . 1.0 . .
C C44B 0.7886(3) 0.6926(3) 0.2833(2) 0.0634(10) Uani d . . . 1.0 . .
H H44D 0.7279 0.6983 0.3123 0.095 Uiso calc U . R 1.0 . .
H H44E 0.8454 0.6939 0.3135 0.095 Uiso calc U . R 1.0 . .
H H44F 0.7944 0.6282 0.2727 0.095 Uiso calc U . R 1.0 . .
C C45B 0.8702(2) 0.7696(3) 0.1567(2) 0.0542(9) Uani d . . . 1.0 . .
H H45D 0.868 0.7066 0.1451 0.081 Uiso calc U . R 1.0 . .
H H45E 0.9325 0.7664 0.1824 0.081 Uiso calc U . R 1.0 . .
H H45F 0.8655 0.8281 0.109 0.081 Uiso calc U . R 1.0 . .
C C46B 0.7804(3) 0.8831(3) 0.2211(3) 0.0719(12) Uani d . . . 1.0 . .
H H46D 0.7765 0.9384 0.1715 0.108 Uiso calc U . R 1.0 . .
H H46E 0.8396 0.8856 0.2483 0.108 Uiso calc U . R 1.0 . .
H H46F 0.722 0.8912 0.2516 0.108 Uiso calc U . R 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3A . 1.504(4) ?
B1A C4A . 1.507(4) ?
B1A C31A . 1.602(4) ?
N1A C6A . 1.366(3) ?
N1A C4A . 1.405(3) ?
N1A C41A . 1.447(3) ?
N2A C4A . 1.360(3) ?
N2A C1A . 1.371(3) ?
N2A C5A . 1.467(3) ?
O1A C6A . 1.221(3) ?
O2A C42A . 1.193(3) ?
O3A C42A . 1.343(3) ?
O3A C43A . 1.490(3) ?
C1A C2A . 1.383(3) ?
C1A C11A . 1.463(3) ?
C2A C3A . 1.392(3) ?
C2A H2A . 0.95 ?
C3A C21A . 1.492(3) ?
C5A C6A . 1.501(3) ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C11A C12A . 1.324(4) ?
C11A H11A . 0.95 ?
C12A C13A . 1.464(4) ?
C12A H12A . 0.95 ?
C13A C18A . 1.398(4) ?
C13A C14A . 1.399(4) ?
C14A C15A . 1.386(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.378(4) ?
C15A H15A . 0.95 ?
C16A C17A . 1.379(4) ?
C16A H16A . 0.95 ?
C17A C18A . 1.381(4) ?
C17A H17A . 0.95 ?
C18A H18A . 0.95 ?
C21A C22A . 1.393(4) ?
C21A C26A . 1.394(4) ?
C22A C23A . 1.390(4) ?
C22A H22A . 0.95 ?
C23A C24A . 1.380(4) ?
C23A H23A . 0.95 ?
C24A C25A . 1.367(4) ?
C24A H24A . 0.95 ?
C25A C26A . 1.387(4) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A C32A . 1.407(4) ?
C31A C36A . 1.411(3) ?
C32A C33A . 1.389(4) ?
C32A C37A . 1.507(4) ?
C33A C34A . 1.375(4) ?
C33A H33A . 0.95 ?
C34A C35A . 1.380(4) ?
C34A C38A . 1.507(4) ?
C35A C36A . 1.392(3) ?
C35A H35A . 0.95 ?
C36A C39A . 1.507(4) ?
C37A F2C . 1.285(11) ?
C37A F1C . 1.311(13) ?
C37A F3A . 1.311(5) ?
C37A F1A . 1.318(5) ?
C37A F2A . 1.355(6) ?
C37A F3C . 1.360(12) ?
C38A F5C . 1.331(13) ?
C38A F6C . 1.331(13) ?
C38A F5A . 1.332(5) ?
C38A F4A . 1.332(5) ?
C38A F6A . 1.351(5) ?
C38A F4C . 1.369(13) ?
C39A F8A . 1.339(3) ?
C39A F9A . 1.342(3) ?
C39A F7A . 1.347(3) ?
C41A C42A . 1.523(4) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C43A C44A . 1.501(5) ?
C43A C45A . 1.508(4) ?
C43A C46A . 1.522(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 ?
N1B C6B . 1.366(3) ?
N1B C4B . 1.414(3) ?
N1B C41B . 1.448(3) ?
N2B C4B . 1.358(3) ?
N2B C1B . 1.366(3) ?
N2B C5B . 1.470(3) ?
O1B C6B . 1.223(3) ?
O2B C42B . 1.200(3) ?
O3B C42B . 1.334(3) ?
O3B C43B . 1.492(3) ?
B1B C4B . 1.502(3) ?
B1B C3B . 1.504(4) ?
B1B C31B . 1.602(4) ?
C1B C2B . 1.394(3) ?
C1B C11B . 1.459(3) ?
C2B C3B . 1.397(3) ?
C2B H2B . 0.95 ?
C3B C21B . 1.500(3) ?
C5B C6B . 1.501(3) ?
C5B H5B1 . 0.99 ?
C5B H5B2 . 0.99 ?
C11B C12B . 1.332(4) ?
C11B H11B . 0.95 ?
C12B C13B . 1.465(3) ?
C12B H12B . 0.95 ?
C13B C18B . 1.393(4) ?
C13B C14B . 1.399(4) ?
C14B C15B . 1.383(4) ?
C14B H14B . 0.95 ?
C15B C16B . 1.388(5) ?
C15B H15B . 0.95 ?
C16B C17B . 1.377(5) ?
C16B H16B . 0.95 ?
C17B C18B . 1.392(4) ?
C17B H17B . 0.95 ?
C18B H18B . 0.95 ?
C21B C26B . 1.392(4) ?
C21B C22B . 1.394(3) ?
C22B C23B . 1.393(4) ?
C22B H22B . 0.95 ?
C23B C24B . 1.377(4) ?
C23B H23B . 0.95 ?
C24B C25B . 1.384(4) ?
C24B H24B . 0.95 ?
C25B C26B . 1.389(4) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
C31B C36B . 1.406(4) ?
C31B C32B . 1.413(4) ?
C32B C33B . 1.392(4) ?
C32B C37B . 1.505(4) ?
C33B C34B . 1.367(5) ?
C33B H33B . 0.95 ?
C35B C34B . 1.380(5) ?
C35B C36B . 1.394(4) ?
C35B H35B . 0.95 ?
C36B C39B . 1.502(4) ?
C37B F1B . 1.333(3) ?
C37B F3B . 1.336(3) ?
C37B F2B . 1.342(3) ?
C34B C38D . 1.504(15) ?
C34B C38B . 1.514(5) ?
C38B F5B . 1.318(6) ?
C38B F4B . 1.319(6) ?
C38B F6B . 1.337(5) ?
C38D F4D . 1.293(13) ?
C38D F6D . 1.308(14) ?
C38D F5D . 1.310(14) ?
C39B F9B . 1.341(3) ?
C39B F8B . 1.344(3) ?
C39B F7B . 1.346(3) ?
C41B C42B . 1.520(4) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C43B C45B . 1.505(4) ?
C43B C46B . 1.515(4) ?
C43B C44B . 1.519(5) ?
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_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
C3A B1A C4A . . 112.5(2) ?
C3A B1A C31A . . 123.9(2) ?
C4A B1A C31A . . 123.5(2) ?
C6A N1A C4A . . 112.4(2) ?
C6A N1A C41A . . 121.3(2) ?
C4A N1A C41A . . 126.3(2) ?
C4A N2A C1A . . 124.2(2) ?
C4A N2A C5A . . 111.29(19) ?
C1A N2A C5A . . 124.5(2) ?
C42A O3A C43A . . 121.8(2) ?
N2A C1A C2A . . 117.3(2) ?
N2A C1A C11A . . 118.1(2) ?
C2A C1A C11A . . 124.6(2) ?
C1A C2A C3A . . 124.8(2) ?
C1A C2A H2A . . 117.6 ?
C3A C2A H2A . . 117.6 ?
C2A C3A C21A . . 117.4(2) ?
C2A C3A B1A . . 119.5(2) ?
C21A C3A B1A . . 123.1(2) ?
N2A C4A N1A . . 106.8(2) ?
N2A C4A B1A . . 121.6(2) ?
N1A C4A B1A . . 131.5(2) ?
N2A C5A C6A . . 102.82(19) ?
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 . . 126.0(2) ?
O1A C6A C5A . . 127.4(2) ?
N1A C6A C5A . . 106.5(2) ?
C12A C11A C1A . . 125.8(2) ?
C12A C11A H11A . . 117.1 ?
C1A C11A H11A . . 117.1 ?
C11A C12A C13A . . 127.4(2) ?
C11A C12A H12A . . 116.3 ?
C13A C12A H12A . . 116.3 ?
C18A C13A C14A . . 117.7(2) ?
C18A C13A C12A . . 122.6(2) ?
C14A C13A C12A . . 119.6(2) ?
C15A C14A C13A . . 121.2(3) ?
C15A C14A H14A . . 119.4 ?
C13A C14A H14A . . 119.4 ?
C16A C15A C14A . . 119.9(3) ?
C16A C15A H15A . . 120.0 ?
C14A C15A H15A . . 120.0 ?
C15A C16A C17A . . 119.8(3) ?
C15A C16A H16A . . 120.1 ?
C17A C16A H16A . . 120.1 ?
C16A C17A C18A . . 120.6(3) ?
C16A C17A H17A . . 119.7 ?
C18A C17A H17A . . 119.7 ?
C17A C18A C13A . . 120.7(3) ?
C17A C18A H18A . . 119.6 ?
C13A C18A H18A . . 119.6 ?
C22A C21A C26A . . 117.6(2) ?
C22A C21A C3A . . 120.5(2) ?
C26A C21A C3A . . 121.9(2) ?
C23A C22A C21A . . 120.8(3) ?
C23A C22A H22A . . 119.6 ?
C21A C22A H22A . . 119.6 ?
C24A C23A C22A . . 120.5(3) ?
C24A C23A H23A . . 119.8 ?
C22A C23A H23A . . 119.8 ?
C25A C24A C23A . . 119.5(3) ?
C25A C24A H24A . . 120.2 ?
C23A C24A H24A . . 120.2 ?
C24A C25A C26A . . 120.5(3) ?
C24A C25A H25A . . 119.8 ?
C26A C25A H25A . . 119.8 ?
C25A C26A C21A . . 121.2(3) ?
C25A C26A H26A . . 119.4 ?
C21A C26A H26A . . 119.4 ?
C32A C31A C36A . . 115.0(2) ?
C32A C31A B1A . . 123.8(2) ?
C36A C31A B1A . . 121.2(2) ?
C33A C32A C31A . . 123.0(2) ?
C33A C32A C37A . . 114.0(2) ?
C31A C32A C37A . . 122.9(2) ?
C34A C33A C32A . . 119.5(3) ?
C34A C33A H33A . . 120.2 ?
C32A C33A H33A . . 120.2 ?
C33A C34A C35A . . 120.3(2) ?
C33A C34A C38A . . 120.4(3) ?
C35A C34A C38A . . 119.3(2) ?
C34A C35A C36A . . 119.6(2) ?
C34A C35A H35A . . 120.2 ?
C36A C35A H35A . . 120.2 ?
C35A C36A C31A . . 122.6(2) ?
C35A C36A C39A . . 117.4(2) ?
C31A C36A C39A . . 120.0(2) ?
F2C C37A F1C . . 107.5(12) ?
F3A C37A F1A . . 107.5(4) ?
F3A C37A F2A . . 106.5(4) ?
F1A C37A F2A . . 103.9(4) ?
F2C C37A F3C . . 101.1(9) ?
F1C C37A F3C . . 104.6(12) ?
F2C C37A C32A . . 118.0(8) ?
F1C C37A C32A . . 116.5(12) ?
F3A C37A C32A . . 112.8(4) ?
F1A C37A C32A . . 115.5(3) ?
F2A C37A C32A . . 109.9(3) ?
F3C C37A C32A . . 107.1(8) ?
F5C C38A F6C . . 107.9(15) ?
F5A C38A F4A . . 108.4(4) ?
F5A C38A F6A . . 106.2(4) ?
F4A C38A F6A . . 106.6(4) ?
F5C C38A F4C . . 103.1(15) ?
F6C C38A F4C . . 108.1(14) ?
F5C C38A C34A . . 117.7(15) ?
F6C C38A C34A . . 113.9(11) ?
F5A C38A C34A . . 111.1(4) ?
F4A C38A C34A . . 113.0(3) ?
F6A C38A C34A . . 111.2(3) ?
F4C C38A C34A . . 105.2(13) ?
F8A C39A F9A . . 106.65(19) ?
F8A C39A F7A . . 106.8(2) ?
F9A C39A F7A . . 105.69(18) ?
F8A C39A C36A . . 112.38(19) ?
F9A C39A C36A . . 112.6(2) ?
F7A C39A C36A . . 112.3(2) ?
N1A C41A C42A . . 112.6(2) ?
N1A C41A H41A . . 109.1 ?
C42A C41A H41A . . 109.1 ?
N1A C41A H41B . . 109.1 ?
C42A C41A H41B . . 109.1 ?
H41A C41A H41B . . 107.8 ?
O2A C42A O3A . . 127.4(2) ?
O2A C42A C41A . . 124.8(2) ?
O3A C42A C41A . . 107.7(2) ?
O3A C43A C44A . . 110.3(2) ?
O3A C43A C45A . . 109.1(2) ?
C44A C43A C45A . . 112.4(3) ?
O3A C43A C46A . . 101.9(2) ?
C44A C43A C46A . . 111.8(3) ?
C45A C43A C46A . . 110.7(3) ?
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 ?
C6B N1B C4B . . 112.05(19) ?
C6B N1B C41B . . 121.0(2) ?
C4B N1B C41B . . 126.90(19) ?
C4B N2B C1B . . 124.59(19) ?
C4B N2B C5B . . 111.85(18) ?
C1B N2B C5B . . 123.54(19) ?
C42B O3B C43B . . 121.9(2) ?
C4B B1B C3B . . 112.9(2) ?
C4B B1B C31B . . 121.1(2) ?
C3B B1B C31B . . 126.0(2) ?
N2B C1B C2B . . 117.3(2) ?
N2B C1B C11B . . 116.7(2) ?
C2B C1B C11B . . 126.1(2) ?
C1B C2B C3B . . 124.1(2) ?
C1B C2B H2B . . 117.9 ?
C3B C2B H2B . . 117.9 ?
C2B C3B C21B . . 115.7(2) ?
C2B C3B B1B . . 119.3(2) ?
C21B C3B B1B . . 124.9(2) ?
N2B C4B N1B . . 106.51(19) ?
N2B C4B B1B . . 121.4(2) ?
N1B C4B B1B . . 132.1(2) ?
N2B C5B C6B . . 102.33(18) ?
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 . . 125.5(2) ?
O1B C6B C5B . . 127.4(2) ?
N1B C6B C5B . . 107.15(19) ?
C12B C11B C1B . . 125.5(2) ?
C12B C11B H11B . . 117.2 ?
C1B C11B H11B . . 117.2 ?
C11B C12B C13B . . 125.2(2) ?
C11B C12B H12B . . 117.4 ?
C13B C12B H12B . . 117.4 ?
C18B C13B C14B . . 118.2(2) ?
C18B C13B C12B . . 119.2(2) ?
C14B C13B C12B . . 122.5(2) ?
C15B C14B C13B . . 120.7(3) ?
C15B C14B H14B . . 119.6 ?
C13B C14B H14B . . 119.6 ?
C14B C15B C16B . . 120.2(3) ?
C14B C15B H15B . . 119.9 ?
C16B C15B H15B . . 119.9 ?
C17B C16B C15B . . 119.8(3) ?
C17B C16B H16B . . 120.1 ?
C15B C16B H16B . . 120.1 ?
C16B C17B C18B . . 120.2(3) ?
C16B C17B H17B . . 119.9 ?
C18B C17B H17B . . 119.9 ?
C17B C18B C13B . . 120.8(3) ?
C17B C18B H18B . . 119.6 ?
C13B C18B H18B . . 119.6 ?
C26B C21B C22B . . 118.1(2) ?
C26B C21B C3B . . 120.7(2) ?
C22B C21B C3B . . 121.1(2) ?
C23B C22B C21B . . 120.9(3) ?
C23B C22B H22B . . 119.6 ?
C21B C22B H22B . . 119.6 ?
C24B C23B C22B . . 120.3(3) ?
C24B C23B H23B . . 119.9 ?
C22B C23B H23B . . 119.9 ?
C23B C24B C25B . . 119.6(2) ?
C23B C24B H24B . . 120.2 ?
C25B C24B H24B . . 120.2 ?
C24B C25B C26B . . 120.1(3) ?
C24B C25B H25B . . 119.9 ?
C26B C25B H25B . . 119.9 ?
C25B C26B C21B . . 121.0(2) ?
C25B C26B H26B . . 119.5 ?
C21B C26B H26B . . 119.5 ?
C36B C31B C32B . . 115.7(2) ?
C36B C31B B1B . . 121.6(2) ?
C32B C31B B1B . . 122.6(2) ?
C33B C32B C31B . . 122.5(3) ?
C33B C32B C37B . . 116.5(3) ?
C31B C32B C37B . . 120.9(2) ?
C34B C33B C32B . . 119.6(3) ?
C34B C33B H33B . . 120.2 ?
C32B C33B H33B . . 120.2 ?
C34B C35B C36B . . 120.0(3) ?
C34B C35B H35B . . 120.0 ?
C36B C35B H35B . . 120.0 ?
C35B C36B C31B . . 121.8(3) ?
C35B C36B C39B . . 118.4(3) ?
C31B C36B C39B . . 119.8(2) ?
F1B C37B F3B . . 105.9(2) ?
F1B C37B F2B . . 106.2(2) ?
F3B C37B F2B . . 105.6(2) ?
F1B C37B C32B . . 113.5(2) ?
F3B C37B C32B . . 112.9(2) ?
F2B C37B C32B . . 112.1(2) ?
C33B C34B C35B . . 120.5(3) ?
C33B C34B C38D . . 136.9(7) ?
C35B C34B C38D . . 102.6(7) ?
C33B C34B C38B . . 117.8(3) ?
C35B C34B C38B . . 121.7(3) ?
F5B C38B F4B . . 108.0(4) ?
F5B C38B F6B . . 106.9(4) ?
F4B C38B F6B . . 104.9(4) ?
F5B C38B C34B . . 111.5(4) ?
F4B C38B C34B . . 114.7(4) ?
F6B C38B C34B . . 110.2(3) ?
F4D C38D F6D . . 103.5(15) ?
F4D C38D F5D . . 106.3(16) ?
F6D C38D F5D . . 104.1(18) ?
F4D C38D C34B . . 127.5(13) ?
F6D C38D C34B . . 109.3(16) ?
F5D C38D C34B . . 103.9(12) ?
F9B C39B F8B . . 106.5(2) ?
F9B C39B F7B . . 106.0(2) ?
F8B C39B F7B . . 105.8(2) ?
F9B C39B C36B . . 113.0(2) ?
F8B C39B C36B . . 112.9(2) ?
F7B C39B C36B . . 112.1(2) ?
N1B C41B C42B . . 113.5(2) ?
N1B C41B H41C . . 108.9 ?
C42B C41B H41C . . 108.9 ?
N1B C41B H41D . . 108.9 ?
C42B C41B H41D . . 108.9 ?
H41C C41B H41D . . 107.7 ?
O2B C42B O3B . . 127.3(2) ?
O2B C42B C41B . . 124.0(2) ?
O3B C42B C41B . . 108.7(2) ?
O3B C43B C45B . . 108.3(2) ?
O3B C43B C46B . . 101.9(2) ?
C45B C43B C46B . . 111.0(3) ?
O3B C43B C44B . . 111.2(2) ?
C45B C43B C44B . . 112.0(3) ?
C46B C43B C44B . . 112.0(3) ?
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_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 . . . . -179.2(2) ?
C4A N2A C1A C11A . . . . 179.4(2) ?
C5A N2A C1A C11A . . . . -0.4(3) ?
N2A C1A C2A C3A . . . . 3.0(4) ?
C11A C1A C2A C3A . . . . -175.8(2) ?
C1A C2A C3A C21A . . . . 178.5(2) ?
C1A C2A C3A B1A . . . . -2.8(4) ?
C4A B1A C3A C2A . . . . -0.5(3) ?
C31A B1A C3A C2A . . . . -177.3(2) ?
C4A B1A C3A C21A . . . . 178.0(2) ?
C31A B1A C3A C21A . . . . 1.3(4) ?
C1A N2A C4A N1A . . . . 178.7(2) ?
C5A N2A C4A N1A . . . . -1.5(3) ?
C1A N2A C4A B1A . . . . -4.0(4) ?
C5A N2A C4A B1A . . . . 175.8(2) ?
C6A N1A C4A N2A . . . . 4.0(3) ?
C41A N1A C4A N2A . . . . -176.9(2) ?
C6A N1A C4A B1A . . . . -172.9(2) ?
C41A N1A C4A B1A . . . . 6.1(4) ?
C3A B1A C4A N2A . . . . 3.8(3) ?
C31A B1A C4A N2A . . . . -179.4(2) ?
C3A B1A C4A N1A . . . . -179.7(2) ?
C31A B1A C4A N1A . . . . -2.9(4) ?
C4A N2A C5A C6A . . . . -1.3(3) ?
C1A N2A C5A C6A . . . . 178.5(2) ?
C4A N1A C6A O1A . . . . 175.2(2) ?
C41A N1A C6A O1A . . . . -3.8(4) ?
C4A N1A C6A C5A . . . . -4.8(3) ?
C41A N1A C6A C5A . . . . 176.1(2) ?
N2A C5A C6A O1A . . . . -176.5(2) ?
N2A C5A C6A N1A . . . . 3.6(2) ?
N2A C1A C11A C12A . . . . 176.3(2) ?
C2A C1A C11A C12A . . . . -5.0(4) ?
C1A C11A C12A C13A . . . . 179.1(3) ?
C11A C12A C13A C18A . . . . -4.3(5) ?
C11A C12A C13A C14A . . . . 176.4(3) ?
C18A C13A C14A C15A . . . . 0.0(4) ?
C12A C13A C14A C15A . . . . 179.3(3) ?
C13A C14A C15A C16A . . . . 1.1(5) ?
C14A C15A C16A C17A . . . . -1.1(5) ?
C15A C16A C17A C18A . . . . 0.1(5) ?
C16A C17A C18A C13A . . . . 1.0(4) ?
C14A C13A C18A C17A . . . . -1.1(4) ?
C12A C13A C18A C17A . . . . 179.7(3) ?
C2A C3A C21A C22A . . . . 51.8(3) ?
B1A C3A C21A C22A . . . . -126.8(3) ?
C2A C3A C21A C26A . . . . -128.7(3) ?
B1A C3A C21A C26A . . . . 52.7(3) ?
C26A C21A C22A C23A . . . . -0.8(4) ?
C3A C21A C22A C23A . . . . 178.8(2) ?
C21A C22A C23A C24A . . . . 0.7(4) ?
C22A C23A C24A C25A . . . . 0.1(4) ?
C23A C24A C25A C26A . . . . -0.8(4) ?
C24A C25A C26A C21A . . . . 0.7(4) ?
C22A C21A C26A C25A . . . . 0.1(4) ?
C3A C21A C26A C25A . . . . -179.5(2) ?
C3A B1A C31A C32A . . . . -96.2(3) ?
C4A B1A C31A C32A . . . . 87.4(3) ?
C3A B1A C31A C36A . . . . 83.1(3) ?
C4A B1A C31A C36A . . . . -93.3(3) ?
C36A C31A C32A C33A . . . . 1.4(4) ?
B1A C31A C32A C33A . . . . -179.2(3) ?
C36A C31A C32A C37A . . . . 177.5(2) ?
B1A C31A C32A C37A . . . . -3.1(4) ?
C31A C32A C33A C34A . . . . -0.8(4) ?
C37A C32A C33A C34A . . . . -177.2(3) ?
C32A C33A C34A C35A . . . . -0.4(4) ?
C32A C33A C34A C38A . . . . 177.4(3) ?
C33A C34A C35A C36A . . . . 0.9(4) ?
C38A C34A C35A C36A . . . . -176.9(3) ?
C34A C35A C36A C31A . . . . -0.3(4) ?
C34A C35A C36A C39A . . . . 177.9(2) ?
C32A C31A C36A C35A . . . . -0.9(4) ?
B1A C31A C36A C35A . . . . 179.8(2) ?
C32A C31A C36A C39A . . . . -178.9(2) ?
B1A C31A C36A C39A . . . . 1.7(4) ?
C33A C32A C37A F2C . . . . -13.0(17) ?
C31A C32A C37A F2C . . . . 170.6(16) ?
C33A C32A C37A F1C . . . . -143.2(18) ?
C31A C32A C37A F1C . . . . 40.4(18) ?
C33A C32A C37A F3A . . . . 72.0(7) ?
C31A C32A C37A F3A . . . . -104.4(7) ?
C33A C32A C37A F1A . . . . -163.8(4) ?
C31A C32A C37A F1A . . . . 19.8(5) ?
C33A C32A C37A F2A . . . . -46.7(7) ?
C31A C32A C37A F2A . . . . 136.9(7) ?
C33A C32A C37A F3C . . . . 100.1(15) ?
C31A C32A C37A F3C . . . . -76.2(15) ?
C33A C34A C38A F5C . . . . 145.7(18) ?
C35A C34A C38A F5C . . . . -36.5(19) ?
C33A C34A C38A F6C . . . . -87.(2) ?
C35A C34A C38A F6C . . . . 91.(2) ?
C33A C34A C38A F5A . . . . 134.0(4) ?
C35A C34A C38A F5A . . . . -48.2(5) ?
C33A C34A C38A F4A . . . . 11.9(5) ?
C35A C34A C38A F4A . . . . -170.3(4) ?
C33A C34A C38A F6A . . . . -107.9(5) ?
C35A C34A C38A F6A . . . . 69.9(5) ?
C33A C34A C38A F4C . . . . 32.(2) ?
C35A C34A C38A F4C . . . . -151.(2) ?
C35A C36A C39A F8A . . . . -121.2(2) ?
C31A C36A C39A F8A . . . . 56.9(3) ?
C35A C36A C39A F9A . . . . 118.3(2) ?
C31A C36A C39A F9A . . . . -63.5(3) ?
C35A C36A C39A F7A . . . . -0.8(3) ?
C31A C36A C39A F7A . . . . 177.3(2) ?
C6A N1A C41A C42A . . . . -82.8(3) ?
C4A N1A C41A C42A . . . . 98.3(3) ?
C43A O3A C42A O2A . . . . 7.3(4) ?
C43A O3A C42A C41A . . . . -169.8(2) ?
N1A C41A C42A O2A . . . . 29.6(4) ?
N1A C41A C42A O3A . . . . -153.2(2) ?
C42A O3A C43A C44A . . . . -65.0(3) ?
C42A O3A C43A C45A . . . . 59.0(3) ?
C42A O3A C43A C46A . . . . 176.2(2) ?
C4B N2B C1B C2B . . . . 0.6(4) ?
C5B N2B C1B C2B . . . . 179.2(2) ?
C4B N2B C1B C11B . . . . 179.7(2) ?
C5B N2B C1B C11B . . . . -1.8(3) ?
N2B C1B C2B C3B . . . . 5.4(4) ?
C11B C1B C2B C3B . . . . -173.6(2) ?
C1B C2B C3B C21B . . . . 173.8(2) ?
C1B C2B C3B B1B . . . . -5.1(4) ?
C4B B1B C3B C2B . . . . -0.7(3) ?
C31B B1B C3B C2B . . . . -179.5(2) ?
C4B B1B C3B C21B . . . . -179.4(2) ?
C31B B1B C3B C21B . . . . 1.7(4) ?
C1B N2B C4B N1B . . . . 175.2(2) ?
C5B N2B C4B N1B . . . . -3.5(3) ?
C1B N2B C4B B1B . . . . -6.5(4) ?
C5B N2B C4B B1B . . . . 174.8(2) ?
C6B N1B C4B N2B . . . . 3.3(3) ?
C41B N1B C4B N2B . . . . -175.1(2) ?
C6B N1B C4B B1B . . . . -174.8(3) ?
C41B N1B C4B B1B . . . . 6.8(4) ?
C3B B1B C4B N2B . . . . 6.2(3) ?
C31B B1B C4B N2B . . . . -174.9(2) ?
C3B B1B C4B N1B . . . . -176.0(2) ?
C31B B1B C4B N1B . . . . 2.9(4) ?
C4B N2B C5B C6B . . . . 2.5(3) ?
C1B N2B C5B C6B . . . . -176.2(2) ?
C4B N1B C6B O1B . . . . 177.3(2) ?
C41B N1B C6B O1B . . . . -4.2(4) ?
C4B N1B C6B C5B . . . . -1.7(3) ?
C41B N1B C6B C5B . . . . 176.8(2) ?
N2B C5B C6B O1B . . . . -179.3(2) ?
N2B C5B C6B N1B . . . . -0.4(2) ?
N2B C1B C11B C12B . . . . 159.8(3) ?
C2B C1B C11B C12B . . . . -21.3(4) ?
C1B C11B C12B C13B . . . . -176.9(2) ?
C11B C12B C13B C18B . . . . 160.4(3) ?
C11B C12B C13B C14B . . . . -18.7(4) ?
C18B C13B C14B C15B . . . . -0.7(4) ?
C12B C13B C14B C15B . . . . 178.4(3) ?
C13B C14B C15B C16B . . . . -0.4(5) ?
C14B C15B C16B C17B . . . . 0.5(5) ?
C15B C16B C17B C18B . . . . 0.6(5) ?
C16B C17B C18B C13B . . . . -1.8(5) ?
C14B C13B C18B C17B . . . . 1.8(4) ?
C12B C13B C18B C17B . . . . -177.3(3) ?
C2B C3B C21B C26B . . . . -121.8(3) ?
B1B C3B C21B C26B . . . . 57.0(4) ?
C2B C3B C21B C22B . . . . 54.6(3) ?
B1B C3B C21B C22B . . . . -126.6(3) ?
C26B C21B C22B C23B . . . . -0.5(4) ?
C3B C21B C22B C23B . . . . -176.9(2) ?
C21B C22B C23B C24B . . . . 0.5(4) ?
C22B C23B C24B C25B . . . . 0.1(4) ?
C23B C24B C25B C26B . . . . -0.6(4) ?
C24B C25B C26B C21B . . . . 0.6(4) ?
C22B C21B C26B C25B . . . . -0.1(4) ?
C3B C21B C26B C25B . . . . 176.4(2) ?
C4B B1B C31B C36B . . . . -96.9(3) ?
C3B B1B C31B C36B . . . . 81.9(3) ?
C4B B1B C31B C32B . . . . 79.7(3) ?
C3B B1B C31B C32B . . . . -101.5(3) ?
C36B C31B C32B C33B . . . . -0.6(4) ?
B1B C31B C32B C33B . . . . -177.4(2) ?
C36B C31B C32B C37B . . . . 175.0(2) ?
B1B C31B C32B C37B . . . . -1.8(4) ?
C31B C32B C33B C34B . . . . -0.1(4) ?
C37B C32B C33B C34B . . . . -175.9(3) ?
C34B C35B C36B C31B . . . . -0.3(4) ?
C34B C35B C36B C39B . . . . 177.2(2) ?
C32B C31B C36B C35B . . . . 0.8(4) ?
B1B C31B C36B C35B . . . . 177.6(2) ?
C32B C31B C36B C39B . . . . -176.6(2) ?
B1B C31B C36B C39B . . . . 0.2(3) ?
C33B C32B C37B F1B . . . . -128.3(3) ?
C31B C32B C37B F1B . . . . 55.8(3) ?
C33B C32B C37B F3B . . . . -7.8(3) ?
C31B C32B C37B F3B . . . . 176.4(2) ?
C33B C32B C37B F2B . . . . 111.4(3) ?
C31B C32B C37B F2B . . . . -64.5(3) ?
C32B C33B C34B C35B . . . . 0.7(4) ?
C32B C33B C34B C38D . . . . -176.7(11) ?
C32B C33B C34B C38B . . . . 179.4(3) ?
C36B C35B C34B C33B . . . . -0.5(4) ?
C36B C35B C34B C38D . . . . 177.7(8) ?
C36B C35B C34B C38B . . . . -179.1(3) ?
C33B C34B C38B F5B . . . . 123.0(5) ?
C35B C34B C38B F5B . . . . -58.4(5) ?
C33B C34B C38B F4B . . . . -0.3(5) ?
C35B C34B C38B F4B . . . . 178.3(3) ?
C33B C34B C38B F6B . . . . -118.4(4) ?
C35B C34B C38B F6B . . . . 60.2(5) ?
C33B C34B C38D F4D . . . . -168.9(13) ?
C35B C34B C38D F4D . . . . 13.4(19) ?
C33B C34B C38D F6D . . . . 66.(2) ?
C35B C34B C38D F6D . . . . -112.2(16) ?
C33B C34B C38D F5D . . . . -45.2(19) ?
C35B C34B C38D F5D . . . . 137.1(13) ?
C35B C36B C39B F9B . . . . 116.1(3) ?
C31B C36B C39B F9B . . . . -66.4(3) ?
C35B C36B C39B F8B . . . . -123.0(3) ?
C31B C36B C39B F8B . . . . 54.6(3) ?
C35B C36B C39B F7B . . . . -3.6(3) ?
C31B C36B C39B F7B . . . . 174.0(2) ?
C6B N1B C41B C42B . . . . -81.5(3) ?
C4B N1B C41B C42B . . . . 96.7(3) ?
C43B O3B C42B O2B . . . . 9.2(4) ?
C43B O3B C42B C41B . . . . -167.2(2) ?
N1B C41B C42B O2B . . . . 31.9(3) ?
N1B C41B C42B O3B . . . . -151.5(2) ?
C42B O3B C43B C45B . . . . 66.3(3) ?
C42B O3B C43B C46B . . . . -176.7(3) ?
C42B O3B C43B C44B . . . . -57.1(3) ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk9828
_database_code_depnum_ccdc_archive 'CCDC 2055395'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 B F9 N2 O3 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         718.45

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.1630(3)
_cell_length_b                   26.2070(5)
_cell_length_c                   15.9881(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.0680(10)
_cell_angle_gamma                90
_cell_volume                     6235.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.9696
_cell_measurement_theta_max      66.4405
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.109
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928

_exptl_absorpt_coefficient_mu    2.377
_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_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            103772
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_full        66.67
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;

Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

Two CF3 groups and two thiophen groups are disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used in order to 
improve refinement stability.
;

_reflns_number_total             10737
_reflns_number_gt                8381
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1103
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         10737
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     352
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+4.3531P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 v2019.1-0 '
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

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 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) ?



#=============================================================================
#  end of cif data for "erk9828" (compound 4c)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
