# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_stu9262
_database_code_depnum_ccdc_archive 'CCDC 1881558'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H47 B Cl2 F24 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         1372.63

_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                   16.7865(6)
_cell_length_b                   18.0322(8)
_cell_length_c                   18.9289(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.8880(10)
_cell_angle_gamma                90
_cell_volume                     5644.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.2589
_cell_measurement_theta_max      27.0964
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760

_exptl_absorpt_coefficient_mu    0.880
_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  0.84
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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 10.4167

_diffrn_reflns_number            151170
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_full        27.17
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24

_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             12504
_reflns_number_gt                10271
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0750
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.084
_refine_ls_number_reflns         12504
_refine_ls_number_parameters     897
_refine_ls_number_restraints     265
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+5.0231P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.472
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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
Se Se1 0.85361(2) 0.26224(2) 0.67902(2) 0.01431(5) Uani d . . . 1.0 . .
B B1 0.28308(11) 0.31755(11) 0.32136(10) 0.0116(4) Uani d . . . 1.0 . .
C C1 0.76953(10) 0.19812(10) 0.61148(9) 0.0114(3) Uani d . . . 1.0 . .
C C2 0.78600(10) 0.11526(10) 0.60911(9) 0.0136(3) Uani d . . . 1.0 . .
H H2 0.7911 0.0935 0.6583 0.016 Uiso calc U . R 1.0 . .
C C3 0.71399(11) 0.07927(10) 0.55842(10) 0.0171(4) Uani d . . . 1.0 . .
H H3A 0.7224 0.025 0.5566 0.021 Uiso calc U . R 1.0 . .
H H3B 0.6634 0.0883 0.5772 0.021 Uiso calc U . R 1.0 . .
C C4 0.70639(11) 0.11166(11) 0.48291(10) 0.0188(4) Uani d . . . 1.0 . .
H H4 0.6597 0.088 0.4509 0.023 Uiso calc U . R 1.0 . .
C C5 0.69145(11) 0.19525(10) 0.48763(9) 0.0161(4) Uani d . . . 1.0 . .
H H5A 0.6411 0.2039 0.507 0.019 Uiso calc U . R 1.0 . .
H H5B 0.6847 0.2174 0.4391 0.019 Uiso calc U . R 1.0 . .
C C6 0.76333(10) 0.23269(10) 0.53685(9) 0.0146(3) Uani d . . . 1.0 . .
H H6 0.7539 0.2873 0.5393 0.018 Uiso calc U . R 1.0 . .
C C7 0.84087(11) 0.21746(11) 0.50590(10) 0.0202(4) Uani d . . . 1.0 . .
H H7A 0.8354 0.2388 0.4571 0.024 Uiso calc U . R 1.0 . .
H H7B 0.8875 0.2415 0.5364 0.024 Uiso calc U . R 1.0 . .
C C8 0.85582(11) 0.13382(12) 0.50275(10) 0.0215(4) Uani d . . . 1.0 . .
H H8 0.9068 0.1246 0.4835 0.026 Uiso calc U . R 1.0 . .
C C9 0.86364(11) 0.10104(11) 0.57842(10) 0.0187(4) Uani d . . . 1.0 . .
H H9A 0.9103 0.1239 0.61 0.022 Uiso calc U . R 1.0 . .
H H9B 0.8736 0.047 0.5766 0.022 Uiso calc U . R 1.0 . .
C C10 0.78449(12) 0.09713(12) 0.45336(10) 0.0228(4) Uani d . . . 1.0 . .
H H10A 0.7796 0.1178 0.4043 0.027 Uiso calc U . R 1.0 . .
H H10B 0.7939 0.0431 0.4508 0.027 Uiso calc U . R 1.0 . .
C C11 0.73142(9) 0.23387(10) 0.66826(9) 0.0109(3) Uani d . . . 1.0 . .
C C12 0.67668(10) 0.30153(10) 0.65337(9) 0.0129(3) Uani d . . . 1.0 . .
H H12 0.6916 0.3311 0.6129 0.015 Uiso calc U . R 1.0 . .
C C13 0.58881(10) 0.27220(10) 0.63325(9) 0.0152(4) Uani d . . . 1.0 . .
H H13A 0.5511 0.3145 0.6224 0.018 Uiso calc U . R 1.0 . .
H H13B 0.5841 0.2408 0.5898 0.018 Uiso calc U . R 1.0 . .
C C14 0.56613(11) 0.22670(10) 0.69543(10) 0.0169(4) Uani d . . . 1.0 . .
H H14 0.5096 0.2078 0.6817 0.02 Uiso calc U . R 1.0 . .
C C15 0.62443(10) 0.16107(10) 0.71109(10) 0.0161(4) Uani d . . . 1.0 . .
H H15A 0.6201 0.129 0.6681 0.019 Uiso calc U . R 1.0 . .
H H15B 0.6099 0.1311 0.7508 0.019 Uiso calc U . R 1.0 . .
C C16 0.71224(10) 0.18986(10) 0.73191(9) 0.0125(3) Uani d . . . 1.0 . .
H H16 0.7505 0.1472 0.7424 0.015 Uiso calc U . R 1.0 . .
C C17 0.71691(11) 0.23935(10) 0.79856(9) 0.0170(4) Uani d . . . 1.0 . .
H H17A 0.7028 0.2099 0.8388 0.02 Uiso calc U . R 1.0 . .
H H17B 0.7728 0.258 0.8129 0.02 Uiso calc U . R 1.0 . .
C C18 0.65847(11) 0.30507(11) 0.78276(9) 0.0179(4) Uani d . . . 1.0 . .
H H18 0.6625 0.3371 0.8263 0.021 Uiso calc U . R 1.0 . .
C C19 0.57179(11) 0.27580(11) 0.76223(10) 0.0198(4) Uani d . . . 1.0 . .
H H19A 0.557 0.2467 0.8024 0.024 Uiso calc U . R 1.0 . .
H H19B 0.5336 0.3179 0.7523 0.024 Uiso calc U . R 1.0 . .
C C20 0.68191(11) 0.35021(10) 0.72072(10) 0.0172(4) Uani d . . . 1.0 . .
H H20A 0.7377 0.3693 0.7346 0.021 Uiso calc U . R 1.0 . .
H H20B 0.6451 0.3932 0.7102 0.021 Uiso calc U . R 1.0 . .
C C21 0.90600(10) 0.20885(11) 0.76294(10) 0.0180(4) Uani d . . . 1.0 . .
C C22 0.91473(11) 0.13252(12) 0.76949(10) 0.0226(4) Uani d . . . 1.0 . .
H H22 0.8952 0.1008 0.7302 0.027 Uiso calc U . R 1.0 . .
C C23 0.95275(13) 0.10321(13) 0.83482(11) 0.0304(5) Uani d . . . 1.0 . .
H H23 0.9573 0.051 0.8407 0.036 Uiso calc U . R 1.0 . .
C C24 0.98394(13) 0.14973(15) 0.89129(11) 0.0347(6) Uani d . . . 1.0 . .
H H24 1.01 0.1294 0.9356 0.042 Uiso calc U . R 1.0 . .
C C25 0.97700(13) 0.22572(15) 0.88288(11) 0.0341(5) Uani d . . . 1.0 . .
H H25 0.9993 0.2575 0.9213 0.041 Uiso calc U . R 1.0 . .
C C26 0.93779(12) 0.25604(13) 0.81882(11) 0.0264(4) Uani d . . . 1.0 . .
H H26 0.9328 0.3083 0.8132 0.032 Uiso calc U . R 1.0 . .
C C31 0.36820(10) 0.36359(9) 0.32528(9) 0.0124(3) Uani d . . . 1.0 . .
C C32 0.38318(10) 0.40475(10) 0.26618(9) 0.0138(3) Uani d . . . 1.0 . .
H H32 0.3454 0.4023 0.2227 0.017 Uiso calc U . R 1.0 . .
C C33 0.45135(11) 0.44910(10) 0.26896(9) 0.0143(4) Uani d . . . 1.0 . .
C C34 0.50861(11) 0.45452(10) 0.33128(9) 0.0149(4) Uani d . . . 1.0 . .
H H34 0.5554 0.4846 0.3331 0.018 Uiso calc U . R 1.0 . .
C C35 0.49503(10) 0.41440(10) 0.39059(9) 0.0143(4) Uani d . . . 1.0 . .
C C36 0.42612(10) 0.37053(10) 0.38802(9) 0.0135(3) Uani d . . . 1.0 . .
H H36 0.4181 0.3446 0.4299 0.016 Uiso calc U . R 1.0 . .
C C37 0.46285(11) 0.49081(10) 0.20321(10) 0.0177(4) Uani d . . . 1.0 . .
F F1 0.39992(8) 0.53280(8) 0.17707(7) 0.0409(4) Uani d . . . 1.0 . .
F F2 0.47404(10) 0.44645(7) 0.15002(7) 0.0445(4) Uani d . . . 1.0 . .
F F3 0.52696(10) 0.53586(10) 0.21456(8) 0.0621(5) Uani d . . . 1.0 . .
C C38 0.55712(11) 0.41522(11) 0.45791(10) 0.0205(4) Uani d . . . 1.0 . .
F F4 0.60709(8) 0.47293(8) 0.46195(7) 0.0390(3) Uani d . . . 1.0 . .
F F5 0.60353(8) 0.35385(8) 0.46341(7) 0.0424(4) Uani d . . . 1.0 . .
F F6 0.52453(8) 0.41653(8) 0.51768(6) 0.0335(3) Uani d . . . 1.0 . .
C C41 0.28972(10) 0.25505(9) 0.38501(9) 0.0124(3) Uani d . . . 1.0 . .
C C42 0.35952(10) 0.21053(10) 0.39856(9) 0.0136(3) Uani d . . . 1.0 . .
H H42 0.4021 0.2198 0.3725 0.016 Uiso calc U . R 1.0 . .
C C43 0.36839(11) 0.15363(10) 0.44854(9) 0.0157(4) Uani d . . . 1.0 . .
C C44 0.30660(11) 0.13704(10) 0.48645(9) 0.0175(4) Uani d . . . 1.0 . .
H H44 0.3126 0.0983 0.521 0.021 Uiso calc U . R 1.0 . .
C C45 0.23621(11) 0.17846(10) 0.47252(9) 0.0155(4) Uani d . . . 1.0 . .
C C46 0.22822(10) 0.23676(10) 0.42323(9) 0.0135(3) Uani d . . . 1.0 . .
H H46 0.1796 0.2648 0.4154 0.016 Uiso calc U . R 1.0 . .
C C47 0.44556(12) 0.11044(10) 0.46403(11) 0.0220(4) Uani d U . D 1.0 . .
F F7 0.4884(8) 0.1111(10) 0.4139(5) 0.047(2) Uani d U P D 0.52(3) A 1
F F8 0.4294(5) 0.0391(3) 0.4816(11) 0.049(3) Uani d U P D 0.52(3) A 1
F F9 0.4905(8) 0.1374(7) 0.5247(5) 0.0209(16) Uani d U P D 0.52(3) A 1
F F7A 0.4975(6) 0.1299(5) 0.4169(5) 0.0231(15) Uani d U P D 0.48(3) A 2
F F8A 0.4356(4) 0.0377(3) 0.4523(6) 0.0306(15) Uani d U P D 0.48(3) A 2
F F9A 0.4910(9) 0.1196(8) 0.5279(5) 0.0224(17) Uani d U P D 0.48(3) A 2
C C48 0.16735(12) 0.15672(11) 0.50877(10) 0.0228(4) Uani d . . . 1.0 . .
F F10 0.12177(9) 0.10335(8) 0.47272(8) 0.0513(4) Uani d . . . 1.0 . .
F F11 0.11696(7) 0.21304(7) 0.51502(6) 0.0260(3) Uani d . . . 1.0 . .
F F12 0.19190(9) 0.13087(8) 0.57551(7) 0.0444(4) Uani d . . . 1.0 . .
C C51 0.21636(10) 0.38325(10) 0.32543(9) 0.0127(3) Uani d . . . 1.0 . .
C C52 0.21028(10) 0.41953(10) 0.38995(9) 0.0142(3) Uani d . . . 1.0 . .
H H52 0.2404 0.4011 0.4335 0.017 Uiso calc U . R 1.0 . .
C C53 0.16130(10) 0.48191(10) 0.39197(10) 0.0150(4) Uani d . . . 1.0 . .
C C54 0.11620(11) 0.51051(10) 0.32923(10) 0.0156(4) Uani d . . . 1.0 . .
H H54 0.083 0.553 0.3304 0.019 Uiso calc U . R 1.0 . .
C C55 0.12109(10) 0.47527(10) 0.26508(10) 0.0144(4) Uani d . . . 1.0 . .
C C56 0.17025(10) 0.41333(10) 0.26325(9) 0.0139(3) Uani d . . . 1.0 . .
H H56 0.1726 0.3907 0.2183 0.017 Uiso calc U . R 1.0 . .
C C57 0.15525(12) 0.51881(11) 0.46167(10) 0.0208(4) Uani d U . D 1.0 . .
F F13 0.2051(3) 0.4919(2) 0.51771(14) 0.0352(9) Uani d U P D 0.661(3) B 1
F F14 0.1662(4) 0.59144(16) 0.46034(19) 0.0480(10) Uani d U P D 0.661(3) B 1
F F15 0.07971(17) 0.5098(3) 0.47860(19) 0.0450(8) Uani d U P D 0.661(3) B 1
F F13A 0.1673(13) 0.4769(7) 0.5167(6) 0.033(3) Uani d U P D 0.156(3) B 2
F F14A 0.2193(9) 0.5715(9) 0.4748(7) 0.040(3) Uani d U P D 0.156(3) B 2
F F15A 0.0916(8) 0.5589(11) 0.4607(6) 0.037(3) Uani d U P D 0.156(3) B 2
F F13B 0.1127(11) 0.4813(6) 0.5003(6) 0.041(3) Uani d U P D 0.183(3) B 3
F F14B 0.2293(5) 0.5292(10) 0.5025(7) 0.043(3) Uani d U P D 0.183(3) B 3
F F15B 0.1249(9) 0.5870(6) 0.4538(6) 0.024(2) Uani d U P D 0.183(3) B 3
C C58 0.07439(11) 0.50574(11) 0.19666(10) 0.0191(4) Uani d . . . 1.0 . .
F F16 0.05945(9) 0.45574(8) 0.14435(7) 0.0480(4) Uani d . . . 1.0 . .
F F17 0.11325(8) 0.56120(8) 0.17045(7) 0.0464(4) Uani d . . . 1.0 . .
F F18 0.00277(8) 0.53300(9) 0.20424(7) 0.0434(4) Uani d . . . 1.0 . .
C C61 0.25955(10) 0.26911(9) 0.24733(9) 0.0116(3) Uani d . . . 1.0 . .
C C62 0.31540(10) 0.24454(9) 0.20537(9) 0.0125(3) Uani d . . . 1.0 . .
H H62 0.3702 0.2599 0.2177 0.015 Uiso calc U . R 1.0 . .
C C63 0.29337(10) 0.19827(9) 0.14610(9) 0.0123(3) Uani d . . . 1.0 . .
C C64 0.21427(10) 0.17455(10) 0.12569(9) 0.0144(3) Uani d . . . 1.0 . .
H H64 0.1991 0.1435 0.0851 0.017 Uiso calc U . R 1.0 . .
C C65 0.15780(10) 0.19786(10) 0.16685(10) 0.0162(4) Uani d . . . 1.0 . .
C C66 0.17986(10) 0.24314(10) 0.22621(9) 0.0144(3) Uani d . . . 1.0 . .
H H66 0.1399 0.2571 0.2536 0.017 Uiso calc U . R 1.0 . .
C C67 0.35760(10) 0.17199(10) 0.10598(9) 0.0147(4) Uani d . . . 1.0 . .
F F19 0.41471(6) 0.13191(6) 0.14841(6) 0.0191(2) Uani d . . . 1.0 . .
F F20 0.32886(6) 0.12867(7) 0.04983(6) 0.0260(3) Uani d . . . 1.0 . .
F F21 0.39680(6) 0.22834(6) 0.08061(6) 0.0210(2) Uani d . . . 1.0 . .
C C68 0.07155(12) 0.17482(14) 0.14586(11) 0.0303(5) Uani d U . D 1.0 . .
F F22 0.0366(8) 0.1489(5) 0.1963(5) 0.036(2) Uani d U P D 0.554(11) C 1
F F23 0.05601(16) 0.1379(4) 0.0863(3) 0.0510(19) Uani d U P D 0.554(11) C 1
F F24 0.0256(2) 0.2427(3) 0.1260(3) 0.0339(10) Uani d U P D 0.554(11) C 1
F F22A 0.0353(10) 0.1657(7) 0.2039(6) 0.0275(18) Uani d U P D 0.446(11) C 2
F F23A 0.0687(2) 0.0966(3) 0.1244(5) 0.049(2) Uani d U P D 0.446(11) C 2
F F24A 0.0265(3) 0.2069(5) 0.0987(4) 0.059(3) Uani d U P D 0.446(11) C 2
C C71 0.72094(12) 0.55502(12) 0.22190(11) 0.0260(4) Uani d . . . 1.0 . .
H H71A 0.6797 0.5319 0.1848 0.031 Uiso calc U . R 1.0 . .
H H71B 0.7016 0.6052 0.2318 0.031 Uiso calc U . R 1.0 . .
Cl Cl1 0.81285(3) 0.56261(3) 0.18918(3) 0.02777(11) Uani d . . . 1.0 . .
Cl Cl2 0.73202(3) 0.50119(3) 0.30134(3) 0.02905(11) 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
Se1 C21 . 1.9350(18) ?
Se1 C1 . 2.0842(16) ?
Se1 C11 . 2.0897(16) ?
B1 C41 . 1.640(3) ?
B1 C61 . 1.641(3) ?
B1 C51 . 1.641(2) ?
B1 C31 . 1.643(3) ?
C1 C11 . 1.489(2) ?
C1 C2 . 1.522(2) ?
C1 C6 . 1.531(2) ?
C2 C9 . 1.537(2) ?
C2 C3 . 1.551(2) ?
C2 H2 . 1.0 ?
C3 C4 . 1.529(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.533(3) ?
C4 C10 . 1.534(3) ?
C4 H4 . 1.0 ?
C5 C6 . 1.547(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.541(2) ?
C6 H6 . 1.0 ?
C7 C8 . 1.532(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.534(3) ?
C8 C10 . 1.537(3) ?
C8 H8 . 1.0 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C16 . 1.523(2) ?
C11 C12 . 1.524(2) ?
C12 C20 . 1.538(2) ?
C12 C13 . 1.552(2) ?
C12 H12 . 1.0 ?
C13 C14 . 1.535(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.532(2) ?
C14 C19 . 1.533(3) ?
C14 H14 . 1.0 ?
C15 C16 . 1.549(2) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.536(2) ?
C16 H16 . 1.0 ?
C17 C18 . 1.535(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.534(3) ?
C18 C20 . 1.535(3) ?
C18 H18 . 1.0 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.388(3) ?
C21 C26 . 1.390(3) ?
C22 C23 . 1.395(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.382(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.389(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.401(2) ?
C31 C36 . 1.405(2) ?
C32 C33 . 1.389(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.391(3) ?
C33 C37 . 1.495(2) ?
C34 C35 . 1.387(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.395(2) ?
C35 C38 . 1.501(3) ?
C36 H36 . 0.95 ?
C37 F2 . 1.324(2) ?
C37 F1 . 1.325(2) ?
C37 F3 . 1.336(2) ?
C38 F4 . 1.331(2) ?
C38 F6 . 1.339(2) ?
C38 F5 . 1.347(2) ?
C41 C46 . 1.398(2) ?
C41 C42 . 1.407(2) ?
C42 C43 . 1.386(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.391(3) ?
C43 C47 . 1.497(3) ?
C44 C45 . 1.384(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.397(2) ?
C45 C48 . 1.494(3) ?
C46 H46 . 0.95 ?
C47 F7 . 1.284(9) ?
C47 F9A . 1.324(9) ?
C47 F8A . 1.336(6) ?
C47 F9 . 1.352(8) ?
C47 F8 . 1.367(7) ?
C47 F7A . 1.396(7) ?
C48 F11 . 1.340(2) ?
C48 F10 . 1.341(2) ?
C48 F12 . 1.343(2) ?
C51 C56 . 1.402(2) ?
C51 C52 . 1.404(2) ?
C52 C53 . 1.398(2) ?
C52 H52 . 0.95 ?
C53 C54 . 1.393(3) ?
C53 C57 . 1.497(3) ?
C54 C55 . 1.385(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.393(2) ?
C55 C58 . 1.498(2) ?
C56 H56 . 0.95 ?
C57 F13A . 1.275(10) ?
C57 F15A . 1.286(8) ?
C57 F13B . 1.297(8) ?
C57 F14 . 1.323(4) ?
C57 F13 . 1.326(3) ?
C57 F15B . 1.330(9) ?
C57 F14B . 1.360(8) ?
C57 F15 . 1.370(3) ?
C57 F14A . 1.425(8) ?
C58 F18 . 1.329(2) ?
C58 F16 . 1.331(2) ?
C58 F17 . 1.335(2) ?
C61 C62 . 1.401(2) ?
C61 C66 . 1.409(2) ?
C62 C63 . 1.396(2) ?
C62 H62 . 0.95 ?
C63 C64 . 1.385(2) ?
C63 C67 . 1.498(2) ?
C64 C65 . 1.391(2) ?
C64 H64 . 0.95 ?
C65 C66 . 1.387(3) ?
C65 C68 . 1.493(3) ?
C66 H66 . 0.95 ?
C67 F20 . 1.340(2) ?
C67 F21 . 1.343(2) ?
C67 F19 . 1.350(2) ?
C68 F24A . 1.213(5) ?
C68 F22 . 1.291(8) ?
C68 F23 . 1.296(3) ?
C68 F22A . 1.354(9) ?
C68 F24 . 1.462(4) ?
C68 F23A . 1.466(5) ?
C71 Cl1 . 1.764(2) ?
C71 Cl2 . 1.773(2) ?
C71 H71A . 0.99 ?
C71 H71B . 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
C21 Se1 C1 . . 113.08(8) ?
C21 Se1 C11 . . 104.97(7) ?
C1 Se1 C11 . . 41.79(6) ?
C41 B1 C61 . . 103.75(14) ?
C41 B1 C51 . . 115.00(14) ?
C61 B1 C51 . . 110.99(14) ?
C41 B1 C31 . . 111.42(14) ?
C61 B1 C31 . . 112.80(13) ?
C51 B1 C31 . . 103.19(13) ?
C11 C1 C2 . . 123.32(15) ?
C11 C1 C6 . . 121.35(15) ?
C2 C1 C6 . . 110.88(14) ?
C11 C1 Se1 . . 69.30(9) ?
C2 C1 Se1 . . 117.10(11) ?
C6 C1 Se1 . . 105.76(11) ?
C1 C2 C9 . . 110.20(15) ?
C1 C2 C3 . . 107.63(14) ?
C9 C2 C3 . . 108.53(14) ?
C1 C2 H2 . . 110.1 ?
C9 C2 H2 . . 110.1 ?
C3 C2 H2 . . 110.1 ?
C4 C3 C2 . . 110.47(15) ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 108.01(14) ?
C3 C4 C10 . . 109.66(15) ?
C5 C4 C10 . . 110.36(16) ?
C3 C4 H4 . . 109.6 ?
C5 C4 H4 . . 109.6 ?
C10 C4 H4 . . 109.6 ?
C4 C5 C6 . . 110.22(15) ?
C4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
C4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
C1 C6 C7 . . 110.50(14) ?
C1 C6 C5 . . 107.48(14) ?
C7 C6 C5 . . 108.39(14) ?
C1 C6 H6 . . 110.1 ?
C7 C6 H6 . . 110.1 ?
C5 C6 H6 . . 110.1 ?
C8 C7 C6 . . 110.18(15) ?
C8 C7 H7A . . 109.6 ?
C6 C7 H7A . . 109.6 ?
C8 C7 H7B . . 109.6 ?
C6 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
C7 C8 C9 . . 109.35(15) ?
C7 C8 C10 . . 109.38(16) ?
C9 C8 C10 . . 109.57(16) ?
C7 C8 H8 . . 109.5 ?
C9 C8 H8 . . 109.5 ?
C10 C8 H8 . . 109.5 ?
C8 C9 C2 . . 110.27(15) ?
C8 C9 H9A . . 109.6 ?
C2 C9 H9A . . 109.6 ?
C8 C9 H9B . . 109.6 ?
C2 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
C4 C10 C8 . . 109.28(15) ?
C4 C10 H10A . . 109.8 ?
C8 C10 H10A . . 109.8 ?
C4 C10 H10B . . 109.8 ?
C8 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
C1 C11 C16 . . 121.40(15) ?
C1 C11 C12 . . 122.23(14) ?
C16 C11 C12 . . 111.15(14) ?
C1 C11 Se1 . . 68.91(9) ?
C16 C11 Se1 . . 112.81(11) ?
C12 C11 Se1 . . 111.87(11) ?
C11 C12 C20 . . 110.91(14) ?
C11 C12 C13 . . 106.86(14) ?
C20 C12 C13 . . 108.34(14) ?
C11 C12 H12 . . 110.2 ?
C20 C12 H12 . . 110.2 ?
C13 C12 H12 . . 110.2 ?
C14 C13 C12 . . 110.15(14) ?
C14 C13 H13A . . 109.6 ?
C12 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C12 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C15 C14 C19 . . 109.85(15) ?
C15 C14 C13 . . 109.08(14) ?
C19 C14 C13 . . 109.58(15) ?
C15 C14 H14 . . 109.4 ?
C19 C14 H14 . . 109.4 ?
C13 C14 H14 . . 109.4 ?
C14 C15 C16 . . 109.81(15) ?
C14 C15 H15A . . 109.7 ?
C16 C15 H15A . . 109.7 ?
C14 C15 H15B . . 109.7 ?
C16 C15 H15B . . 109.7 ?
H15A C15 H15B . . 108.2 ?
C11 C16 C17 . . 111.04(14) ?
C11 C16 C15 . . 107.14(14) ?
C17 C16 C15 . . 108.41(14) ?
C11 C16 H16 . . 110.1 ?
C17 C16 H16 . . 110.1 ?
C15 C16 H16 . . 110.1 ?
C18 C17 C16 . . 110.35(14) ?
C18 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
C18 C17 H17B . . 109.6 ?
C16 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.1 ?
C19 C18 C20 . . 110.21(15) ?
C19 C18 C17 . . 109.30(16) ?
C20 C18 C17 . . 108.62(14) ?
C19 C18 H18 . . 109.6 ?
C20 C18 H18 . . 109.6 ?
C17 C18 H18 . . 109.6 ?
C14 C19 C18 . . 109.24(14) ?
C14 C19 H19A . . 109.8 ?
C18 C19 H19A . . 109.8 ?
C14 C19 H19B . . 109.8 ?
C18 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.3 ?
C18 C20 C12 . . 110.24(15) ?
C18 C20 H20A . . 109.6 ?
C12 C20 H20A . . 109.6 ?
C18 C20 H20B . . 109.6 ?
C12 C20 H20B . . 109.6 ?
H20A C20 H20B . . 108.1 ?
C22 C21 C26 . . 121.22(18) ?
C22 C21 Se1 . . 126.38(14) ?
C26 C21 Se1 . . 112.39(15) ?
C21 C22 C23 . . 118.71(19) ?
C21 C22 H22 . . 120.6 ?
C23 C22 H22 . . 120.6 ?
C24 C23 C22 . . 120.5(2) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 C23 . . 119.8(2) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 120.6(2) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 119.1(2) ?
C25 C26 H26 . . 120.5 ?
C21 C26 H26 . . 120.5 ?
C32 C31 C36 . . 115.76(16) ?
C32 C31 B1 . . 120.37(15) ?
C36 C31 B1 . . 123.59(15) ?
C33 C32 C31 . . 122.30(16) ?
C33 C32 H32 . . 118.9 ?
C31 C32 H32 . . 118.9 ?
C32 C33 C34 . . 121.14(16) ?
C32 C33 C37 . . 118.77(16) ?
C34 C33 C37 . . 120.09(16) ?
C35 C34 C33 . . 117.65(16) ?
C35 C34 H34 . . 121.2 ?
C33 C34 H34 . . 121.2 ?
C34 C35 C36 . . 121.20(16) ?
C34 C35 C38 . . 119.69(16) ?
C36 C35 C38 . . 119.05(16) ?
C35 C36 C31 . . 121.94(16) ?
C35 C36 H36 . . 119.0 ?
C31 C36 H36 . . 119.0 ?
F2 C37 F1 . . 105.63(16) ?
F2 C37 F3 . . 105.91(17) ?
F1 C37 F3 . . 106.34(17) ?
F2 C37 C33 . . 112.61(15) ?
F1 C37 C33 . . 112.94(15) ?
F3 C37 C33 . . 112.81(16) ?
F4 C38 F6 . . 106.42(16) ?
F4 C38 F5 . . 106.70(16) ?
F6 C38 F5 . . 105.32(16) ?
F4 C38 C35 . . 113.29(16) ?
F6 C38 C35 . . 113.12(15) ?
F5 C38 C35 . . 111.43(16) ?
C46 C41 C42 . . 115.90(16) ?
C46 C41 B1 . . 125.41(15) ?
C42 C41 B1 . . 118.40(15) ?
C43 C42 C41 . . 122.35(16) ?
C43 C42 H42 . . 118.8 ?
C41 C42 H42 . . 118.8 ?
C42 C43 C44 . . 120.60(16) ?
C42 C43 C47 . . 120.44(17) ?
C44 C43 C47 . . 118.94(17) ?
C45 C44 C43 . . 118.24(16) ?
C45 C44 H44 . . 120.9 ?
C43 C44 H44 . . 120.9 ?
C44 C45 C46 . . 120.94(16) ?
C44 C45 C48 . . 118.25(17) ?
C46 C45 C48 . . 120.74(17) ?
C45 C46 C41 . . 121.91(16) ?
C45 C46 H46 . . 119.0 ?
C41 C46 H46 . . 119.0 ?
F9A C47 F8A . . 108.1(5) ?
F7 C47 F9 . . 108.8(8) ?
F7 C47 F8 . . 110.4(5) ?
F9 C47 F8 . . 103.7(5) ?
F9A C47 F7A . . 103.1(7) ?
F8A C47 F7A . . 102.4(5) ?
F7 C47 C43 . . 115.2(6) ?
F9A C47 C43 . . 117.2(7) ?
F8A C47 C43 . . 113.5(4) ?
F9 C47 C43 . . 108.5(6) ?
F8 C47 C43 . . 109.6(4) ?
F7A C47 C43 . . 111.0(5) ?
F11 C48 F10 . . 105.97(17) ?
F11 C48 F12 . . 106.05(15) ?
F10 C48 F12 . . 106.59(17) ?
F11 C48 C45 . . 113.06(16) ?
F10 C48 C45 . . 111.92(16) ?
F12 C48 C45 . . 112.73(17) ?
C56 C51 C52 . . 115.96(16) ?
C56 C51 B1 . . 121.51(15) ?
C52 C51 B1 . . 121.94(15) ?
C53 C52 C51 . . 121.97(16) ?
C53 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C54 C53 C52 . . 120.72(16) ?
C54 C53 C57 . . 118.53(16) ?
C52 C53 C57 . . 120.74(16) ?
C55 C54 C53 . . 118.17(16) ?
C55 C54 H54 . . 120.9 ?
C53 C54 H54 . . 120.9 ?
C54 C55 C56 . . 120.94(16) ?
C54 C55 C58 . . 119.25(16) ?
C56 C55 C58 . . 119.79(16) ?
C55 C56 C51 . . 122.23(16) ?
C55 C56 H56 . . 118.9 ?
C51 C56 H56 . . 118.9 ?
F13A C57 F15A . . 111.1(9) ?
F14 C57 F13 . . 107.9(3) ?
F13B C57 F15B . . 107.9(7) ?
F13B C57 F14B . . 106.9(8) ?
F15B C57 F14B . . 103.3(7) ?
F14 C57 F15 . . 105.0(3) ?
F13 C57 F15 . . 104.6(3) ?
F13A C57 F14A . . 104.1(9) ?
F15A C57 F14A . . 103.2(9) ?
F13A C57 C53 . . 115.6(6) ?
F15A C57 C53 . . 114.8(5) ?
F13B C57 C53 . . 113.1(4) ?
F14 C57 C53 . . 113.1(2) ?
F13 C57 C53 . . 114.42(19) ?
F15B C57 C53 . . 113.3(5) ?
F14B C57 C53 . . 111.6(4) ?
F15 C57 C53 . . 111.07(18) ?
F14A C57 C53 . . 106.7(4) ?
F18 C58 F16 . . 105.81(16) ?
F18 C58 F17 . . 105.77(16) ?
F16 C58 F17 . . 105.82(16) ?
F18 C58 C55 . . 113.01(15) ?
F16 C58 C55 . . 113.49(15) ?
F17 C58 C55 . . 112.30(16) ?
C62 C61 C66 . . 115.43(16) ?
C62 C61 B1 . . 124.49(15) ?
C66 C61 B1 . . 119.79(15) ?
C63 C62 C61 . . 122.28(16) ?
C63 C62 H62 . . 118.9 ?
C61 C62 H62 . . 118.9 ?
C64 C63 C62 . . 121.17(16) ?
C64 C63 C67 . . 119.98(16) ?
C62 C63 C67 . . 118.82(15) ?
C63 C64 C65 . . 117.58(16) ?
C63 C64 H64 . . 121.2 ?
C65 C64 H64 . . 121.2 ?
C66 C65 C64 . . 121.26(16) ?
C66 C65 C68 . . 119.42(16) ?
C64 C65 C68 . . 119.31(17) ?
C65 C66 C61 . . 122.27(16) ?
C65 C66 H66 . . 118.9 ?
C61 C66 H66 . . 118.9 ?
F20 C67 F21 . . 106.80(14) ?
F20 C67 F19 . . 106.38(14) ?
F21 C67 F19 . . 106.03(13) ?
F20 C67 C63 . . 113.20(14) ?
F21 C67 C63 . . 112.41(14) ?
F19 C67 C63 . . 111.54(14) ?
F22 C68 F23 . . 114.1(5) ?
F24A C68 F22A . . 110.1(8) ?
F22 C68 F24 . . 101.9(5) ?
F23 C68 F24 . . 100.8(3) ?
F24A C68 F23A . . 105.6(4) ?
F22A C68 F23A . . 96.3(6) ?
F24A C68 C65 . . 121.2(3) ?
F22 C68 C65 . . 116.6(6) ?
F23 C68 C65 . . 114.55(19) ?
F22A C68 C65 . . 111.6(7) ?
F24 C68 C65 . . 106.3(2) ?
F23A C68 C65 . . 109.0(2) ?
Cl1 C71 Cl2 . . 111.70(11) ?
Cl1 C71 H71A . . 109.3 ?
Cl2 C71 H71A . . 109.3 ?
Cl1 C71 H71B . . 109.3 ?
Cl2 C71 H71B . . 109.3 ?
H71A C71 H71B . . 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
C11 C1 C2 C9 . . . . -146.37(15) ?
C6 C1 C2 C9 . . . . 57.11(18) ?
Se1 C1 C2 C9 . . . . -64.34(16) ?
C11 C1 C2 C3 . . . . 95.45(18) ?
C6 C1 C2 C3 . . . . -61.07(17) ?
Se1 C1 C2 C3 . . . . 177.48(11) ?
C1 C2 C3 C4 . . . . 60.49(18) ?
C9 C2 C3 C4 . . . . -58.76(19) ?
C2 C3 C4 C5 . . . . -60.58(19) ?
C2 C3 C4 C10 . . . . 59.72(19) ?
C3 C4 C5 C6 . . . . 60.87(18) ?
C10 C4 C5 C6 . . . . -59.00(19) ?
C11 C1 C6 C7 . . . . 146.26(16) ?
C2 C1 C6 C7 . . . . -56.68(19) ?
Se1 C1 C6 C7 . . . . 71.22(16) ?
C11 C1 C6 C5 . . . . -95.65(18) ?
C2 C1 C6 C5 . . . . 61.41(17) ?
Se1 C1 C6 C5 . . . . -170.69(11) ?
C4 C5 C6 C1 . . . . -60.83(18) ?
C4 C5 C6 C7 . . . . 58.61(19) ?
C1 C6 C7 C8 . . . . 57.6(2) ?
C5 C6 C7 C8 . . . . -59.95(19) ?
C6 C7 C8 C9 . . . . -58.8(2) ?
C6 C7 C8 C10 . . . . 61.15(19) ?
C7 C8 C9 C2 . . . . 59.5(2) ?
C10 C8 C9 C2 . . . . -60.4(2) ?
C1 C2 C9 C8 . . . . -58.71(19) ?
C3 C2 C9 C8 . . . . 58.9(2) ?
C3 C4 C10 C8 . . . . -59.8(2) ?
C5 C4 C10 C8 . . . . 59.0(2) ?
C7 C8 C10 C4 . . . . -59.8(2) ?
C9 C8 C10 C4 . . . . 60.1(2) ?
C2 C1 C11 C16 . . . . 5.0(2) ?
C6 C1 C11 C16 . . . . 159.13(15) ?
Se1 C1 C11 C16 . . . . -104.56(14) ?
C2 C1 C11 C12 . . . . -147.24(16) ?
C6 C1 C11 C12 . . . . 6.9(2) ?
Se1 C1 C11 C12 . . . . 103.23(15) ?
C2 C1 C11 Se1 . . . . 109.53(15) ?
C6 C1 C11 Se1 . . . . -96.31(15) ?
C1 C11 C12 C20 . . . . -150.08(15) ?
C16 C11 C12 C20 . . . . 55.18(18) ?
Se1 C11 C12 C20 . . . . -71.93(15) ?
C1 C11 C12 C13 . . . . 92.04(18) ?
C16 C11 C12 C13 . . . . -62.70(17) ?
Se1 C11 C12 C13 . . . . 170.19(10) ?
C11 C12 C13 C14 . . . . 60.06(18) ?
C20 C12 C13 C14 . . . . -59.49(18) ?
C12 C13 C14 C15 . . . . -59.85(19) ?
C12 C13 C14 C19 . . . . 60.43(18) ?
C19 C14 C15 C16 . . . . -60.17(18) ?
C13 C14 C15 C16 . . . . 59.94(19) ?
C1 C11 C16 C17 . . . . 149.97(15) ?
C12 C11 C16 C17 . . . . -55.05(18) ?
Se1 C11 C16 C17 . . . . 71.54(15) ?
C1 C11 C16 C15 . . . . -91.82(18) ?
C12 C11 C16 C15 . . . . 63.16(17) ?
Se1 C11 C16 C15 . . . . -170.24(11) ?
C14 C15 C16 C11 . . . . -60.64(18) ?
C14 C15 C16 C17 . . . . 59.27(18) ?
C11 C16 C17 C18 . . . . 57.77(19) ?
C15 C16 C17 C18 . . . . -59.66(19) ?
C16 C17 C18 C19 . . . . 60.53(18) ?
C16 C17 C18 C20 . . . . -59.75(19) ?
C15 C14 C19 C18 . . . . 60.16(19) ?
C13 C14 C19 C18 . . . . -59.65(19) ?
C20 C18 C19 C14 . . . . 59.42(19) ?
C17 C18 C19 C14 . . . . -59.88(19) ?
C19 C18 C20 C12 . . . . -59.82(19) ?
C17 C18 C20 C12 . . . . 59.89(19) ?
C11 C12 C20 C18 . . . . -58.06(19) ?
C13 C12 C20 C18 . . . . 58.92(18) ?
C26 C21 C22 C23 . . . . 3.2(3) ?
Se1 C21 C22 C23 . . . . -178.53(15) ?
C21 C22 C23 C24 . . . . -2.4(3) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C23 C24 C25 C26 . . . . 1.2(3) ?
C24 C25 C26 C21 . . . . -0.4(3) ?
C22 C21 C26 C25 . . . . -1.8(3) ?
Se1 C21 C26 C25 . . . . 179.71(16) ?
C41 B1 C31 C32 . . . . 162.88(15) ?
C61 B1 C31 C32 . . . . 46.7(2) ?
C51 B1 C31 C32 . . . . -73.20(18) ?
C41 B1 C31 C36 . . . . -23.4(2) ?
C61 B1 C31 C36 . . . . -139.61(16) ?
C51 B1 C31 C36 . . . . 100.55(18) ?
C36 C31 C32 C33 . . . . 0.6(2) ?
B1 C31 C32 C33 . . . . 174.86(15) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C31 C32 C33 C37 . . . . 179.63(16) ?
C32 C33 C34 C35 . . . . -0.3(3) ?
C37 C33 C34 C35 . . . . -179.75(16) ?
C33 C34 C35 C36 . . . . -0.4(3) ?
C33 C34 C35 C38 . . . . 176.81(16) ?
C34 C35 C36 C31 . . . . 1.3(3) ?
C38 C35 C36 C31 . . . . -175.93(16) ?
C32 C31 C36 C35 . . . . -1.4(2) ?
B1 C31 C36 C35 . . . . -175.38(16) ?
C32 C33 C37 F2 . . . . -65.3(2) ?
C34 C33 C37 F2 . . . . 114.15(19) ?
C32 C33 C37 F1 . . . . 54.2(2) ?
C34 C33 C37 F1 . . . . -126.30(18) ?
C32 C33 C37 F3 . . . . 174.88(17) ?
C34 C33 C37 F3 . . . . -5.7(2) ?
C34 C35 C38 F4 . . . . 20.6(2) ?
C36 C35 C38 F4 . . . . -162.11(16) ?
C34 C35 C38 F6 . . . . 141.83(17) ?
C36 C35 C38 F6 . . . . -40.9(2) ?
C34 C35 C38 F5 . . . . -99.7(2) ?
C36 C35 C38 F5 . . . . 77.6(2) ?
C61 B1 C41 C46 . . . . -96.37(19) ?
C51 B1 C41 C46 . . . . 25.0(2) ?
C31 B1 C41 C46 . . . . 142.00(17) ?
C61 B1 C41 C42 . . . . 77.13(18) ?
C51 B1 C41 C42 . . . . -161.46(15) ?
C31 B1 C41 C42 . . . . -44.5(2) ?
C46 C41 C42 C43 . . . . -2.2(2) ?
B1 C41 C42 C43 . . . . -176.35(16) ?
C41 C42 C43 C44 . . . . 1.7(3) ?
C41 C42 C43 C47 . . . . -176.64(16) ?
C42 C43 C44 C45 . . . . 0.4(3) ?
C47 C43 C44 C45 . . . . 178.75(16) ?
C43 C44 C45 C46 . . . . -1.8(3) ?
C43 C44 C45 C48 . . . . 175.10(16) ?
C44 C45 C46 C41 . . . . 1.2(3) ?
C48 C45 C46 C41 . . . . -175.65(17) ?
C42 C41 C46 C45 . . . . 0.8(2) ?
B1 C41 C46 C45 . . . . 174.47(16) ?
C42 C43 C47 F7 . . . . -22.9(9) ?
C44 C43 C47 F7 . . . . 158.8(9) ?
C42 C43 C47 F9A . . . . 111.1(7) ?
C44 C43 C47 F9A . . . . -67.2(7) ?
C42 C43 C47 F8A . . . . -121.7(6) ?
C44 C43 C47 F8A . . . . 60.0(6) ?
C42 C43 C47 F9 . . . . 99.3(7) ?
C44 C43 C47 F9 . . . . -79.0(7) ?
C42 C43 C47 F8 . . . . -148.1(10) ?
C44 C43 C47 F8 . . . . 33.6(10) ?
C42 C43 C47 F7A . . . . -7.0(5) ?
C44 C43 C47 F7A . . . . 174.7(5) ?
C44 C45 C48 F11 . . . . 155.55(16) ?
C46 C45 C48 F11 . . . . -27.5(2) ?
C44 C45 C48 F10 . . . . -84.9(2) ?
C46 C45 C48 F10 . . . . 92.1(2) ?
C44 C45 C48 F12 . . . . 35.3(2) ?
C46 C45 C48 F12 . . . . -147.79(17) ?
C41 B1 C51 C56 . . . . -143.37(16) ?
C61 B1 C51 C56 . . . . -26.0(2) ?
C31 B1 C51 C56 . . . . 95.09(18) ?
C41 B1 C51 C52 . . . . 45.8(2) ?
C61 B1 C51 C52 . . . . 163.14(15) ?
C31 B1 C51 C52 . . . . -75.78(19) ?
C56 C51 C52 C53 . . . . -0.1(2) ?
B1 C51 C52 C53 . . . . 171.26(16) ?
C51 C52 C53 C54 . . . . 0.1(3) ?
C51 C52 C53 C57 . . . . 179.22(16) ?
C52 C53 C54 C55 . . . . 0.2(3) ?
C57 C53 C54 C55 . . . . -178.92(16) ?
C53 C54 C55 C56 . . . . -0.5(3) ?
C53 C54 C55 C58 . . . . -178.87(16) ?
C54 C55 C56 C51 . . . . 0.5(3) ?
C58 C55 C56 C51 . . . . 178.86(16) ?
C52 C51 C56 C55 . . . . -0.2(2) ?
B1 C51 C56 C55 . . . . -171.60(16) ?
C54 C53 C57 F13A . . . . 151.6(11) ?
C52 C53 C57 F13A . . . . -27.6(11) ?
C54 C53 C57 F15A . . . . 20.3(12) ?
C52 C53 C57 F15A . . . . -158.9(12) ?
C54 C53 C57 F13B . . . . 105.4(10) ?
C52 C53 C57 F13B . . . . -73.8(10) ?
C54 C53 C57 F14 . . . . -50.5(4) ?
C52 C53 C57 F14 . . . . 130.3(4) ?
C54 C53 C57 F13 . . . . -174.7(3) ?
C52 C53 C57 F13 . . . . 6.2(4) ?
C54 C53 C57 F15B . . . . -17.8(8) ?
C52 C53 C57 F15B . . . . 163.0(8) ?
C54 C53 C57 F14B . . . . -134.0(10) ?
C52 C53 C57 F14B . . . . 46.9(10) ?
C54 C53 C57 F15 . . . . 67.2(3) ?
C52 C53 C57 F15 . . . . -112.0(3) ?
C54 C53 C57 F14A . . . . -93.3(9) ?
C52 C53 C57 F14A . . . . 87.6(9) ?
C54 C55 C58 F18 . . . . -36.5(2) ?
C56 C55 C58 F18 . . . . 145.19(17) ?
C54 C55 C58 F16 . . . . -156.94(17) ?
C56 C55 C58 F16 . . . . 24.7(2) ?
C54 C55 C58 F17 . . . . 83.1(2) ?
C56 C55 C58 F17 . . . . -95.3(2) ?
C41 B1 C61 C62 . . . . -96.96(18) ?
C51 B1 C61 C62 . . . . 138.99(16) ?
C31 B1 C61 C62 . . . . 23.7(2) ?
C41 B1 C61 C66 . . . . 76.52(18) ?
C51 B1 C61 C66 . . . . -47.5(2) ?
C31 B1 C61 C66 . . . . -162.77(15) ?
C66 C61 C62 C63 . . . . 0.8(2) ?
B1 C61 C62 C63 . . . . 174.54(16) ?
C61 C62 C63 C64 . . . . 0.3(3) ?
C61 C62 C63 C67 . . . . -177.45(16) ?
C62 C63 C64 C65 . . . . -0.7(3) ?
C67 C63 C64 C65 . . . . 177.04(16) ?
C63 C64 C65 C66 . . . . -0.1(3) ?
C63 C64 C65 C68 . . . . 178.78(18) ?
C64 C65 C66 C61 . . . . 1.2(3) ?
C68 C65 C66 C61 . . . . -177.61(18) ?
C62 C61 C66 C65 . . . . -1.6(3) ?
B1 C61 C66 C65 . . . . -175.61(16) ?
C64 C63 C67 F20 . . . . 2.9(2) ?
C62 C63 C67 F20 . . . . -179.31(15) ?
C64 C63 C67 F21 . . . . 124.04(17) ?
C62 C63 C67 F21 . . . . -58.2(2) ?
C64 C63 C67 F19 . . . . -117.02(17) ?
C62 C63 C67 F19 . . . . 60.8(2) ?
C66 C65 C68 F24A . . . . 98.3(7) ?
C64 C65 C68 F24A . . . . -80.6(7) ?
C66 C65 C68 F22 . . . . -48.8(6) ?
C64 C65 C68 F22 . . . . 132.4(5) ?
C66 C65 C68 F23 . . . . 174.4(4) ?
C64 C65 C68 F23 . . . . -4.5(5) ?
C66 C65 C68 F22A . . . . -33.9(6) ?
C64 C65 C68 F22A . . . . 147.2(6) ?
C66 C65 C68 F24 . . . . 64.0(3) ?
C64 C65 C68 F24 . . . . -114.9(3) ?
C66 C65 C68 F23A . . . . -139.1(4) ?
C64 C65 C68 F23A . . . . 42.1(4) ?


####################################################################### 
# 
# 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_stu9330
_database_code_depnum_ccdc_archive 'CCDC 1881562'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Br2 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         421.03

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.9846(3)
_cell_length_b                   15.1323(5)
_cell_length_c                   12.2645(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1481.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6801
_cell_measurement_theta_min      3.0443
_cell_measurement_theta_max      27.4648
_cell_measurement_temperature    115.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.117
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    7.903
_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  0.33
_exptl_absorpt_correction_T_max  0.46

_exptl_special_details           
;
;

_diffrn_ambient_temperature      115.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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 10.4167

_diffrn_reflns_number            13517
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15

_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             1761
_reflns_number_gt                1579
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0434
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         1761
_refine_ls_number_parameters     82
_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)+(0.0189P)²+1.1188P] 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         0.571
_refine_diff_density_min         -0.821
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Se Se1 0.71254(3) 0.75 0.60353(2) 0.01363(7) Uani d T P S 1 . .
Br Br1 0.83106(4) 0.75 0.40913(2) 0.02502(8) Uani d T P S 1 . .
Br Br2 0.62991(3) 0.75 0.80253(2) 0.02252(8) Uani d T P S 1 . .
C C1 0.5536(2) 0.65237(12) 0.56800(15) 0.0174(4) Uani d . . . 1 . .
H H1A 0.4484 0.6609 0.6094 0.021 Uiso calc U . R 1 . .
H H1B 0.5261 0.6544 0.4893 0.021 Uiso calc U . R 1 . .
C C2 0.6263(2) 0.56397(12) 0.59525(14) 0.0165(4) Uani d . . . 1 . .
C C3 0.7410(2) 0.52348(13) 0.52574(16) 0.0225(4) Uani d . . . 1 . .
H H3 0.7762 0.553 0.4614 0.027 Uiso calc U . R 1 . .
C C4 0.8043(3) 0.44015(13) 0.54984(19) 0.0265(4) Uani d . . . 1 . .
H H4 0.8831 0.4131 0.5023 0.032 Uiso calc U . R 1 . .
C C5 0.7521(3) 0.39634(14) 0.64380(18) 0.0266(4) Uani d . . . 1 . .
H H5 0.7956 0.3395 0.6608 0.032 Uiso calc U . R 1 . .
C C6 0.6369(3) 0.43578(14) 0.71217(17) 0.0264(4) Uani d . . . 1 . .
H H6 0.5999 0.4054 0.7756 0.032 Uiso calc U . R 1 . .
C C7 0.5744(3) 0.51954(13) 0.68906(15) 0.0216(4) Uani d . . . 1 . .
H H7 0.4964 0.5465 0.7372 0.026 Uiso calc U . R 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
Se1 C1 . 1.9958(18) ?
Se1 C1 7_575 1.9959(18) ?
Se1 Br2 . 2.5282(3) ?
Se1 Br1 . 2.5652(4) ?
C1 C2 . 1.496(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.393(3) ?
C2 C7 . 1.396(3) ?
C3 C4 . 1.390(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.381(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.391(3) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?

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
C1 Se1 C1 . 7_575 95.51(11) ?
C1 Se1 Br2 . . 92.57(5) ?
C1 Se1 Br2 7_575 . 92.57(5) ?
C1 Se1 Br1 . . 91.81(5) ?
C1 Se1 Br1 7_575 . 91.81(5) ?
Br2 Se1 Br1 . . 173.478(14) ?
C2 C1 Se1 . . 111.49(12) ?
C2 C1 H1A . . 109.3 ?
Se1 C1 H1A . . 109.3 ?
C2 C1 H1B . . 109.3 ?
Se1 C1 H1B . . 109.3 ?
H1A C1 H1B . . 108.0 ?
C3 C2 C7 . . 119.19(18) ?
C3 C2 C1 . . 120.78(17) ?
C7 C2 C1 . . 119.98(17) ?
C4 C3 C2 . . 120.52(19) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C5 . . 119.9(2) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 119.7(2) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C7 . . 120.60(19) ?
C5 C6 H6 . . 119.7 ?
C7 C6 H6 . . 119.7 ?
C6 C7 C2 . . 120.03(19) ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?

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
Se1 C1 C2 C3 . . . . -79.46(19) ?
Se1 C1 C2 C7 . . . . 103.08(17) ?
C7 C2 C3 C4 . . . . -0.6(3) ?
C1 C2 C3 C4 . . . . -178.05(18) ?
C2 C3 C4 C5 . . . . 0.4(3) ?
C3 C4 C5 C6 . . . . 0.4(3) ?
C4 C5 C6 C7 . . . . -1.1(3) ?
C5 C6 C7 C2 . . . . 0.9(3) ?
C3 C2 C7 C6 . . . . -0.1(3) ?
C1 C2 C7 C6 . . . . 177.39(18) ?


####################################################################### 
# 
# 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_stu9295
_database_code_depnum_ccdc_archive 'CCDC 1881563'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         383.41

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.6370(13)
_cell_length_b                   8.9594(5)
_cell_length_c                   18.7848(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.800(4)
_cell_angle_gamma                90
_cell_volume                     3790.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4144
_cell_measurement_theta_min      3.9257
_cell_measurement_theta_max      66.5639
_cell_measurement_temperature    106.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600

_exptl_absorpt_coefficient_mu    2.656
_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  0.80
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      106.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27577
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_full        66.76
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_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.
;

_reflns_number_total             3305
_reflns_number_gt                2567
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_number_reflns         3305
_refine_ls_number_parameters     220
_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)+(0.0703P)²] 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         0.435
_refine_diff_density_min         -0.355
_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'
Se Se -0.7943 1.1372 '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    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

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
Se Se1 0.71622(2) 0.07417(4) 0.20963(2) 0.03167(14) Uani d . . . 1 . .
C C1 0.63628(13) 0.1718(4) 0.20085(17) 0.0262(7) Uani d . . . 1 . .
H H1 0.6178 0.1501 0.2459 0.031 Uiso calc U . R 1 . .
C C2 0.64525(14) 0.3392(4) 0.19736(17) 0.0260(7) Uani d . . . 1 . .
H H2A 0.6667 0.3635 0.1555 0.031 Uiso calc U . R 1 . .
H H2B 0.67 0.3726 0.2409 0.031 Uiso calc U . R 1 . .
C C3 0.58636(13) 0.4224(3) 0.19138(16) 0.0245(6) Uani d . . . 1 . .
H H3A 0.5941 0.5308 0.188 0.029 Uiso calc U . R 1 . .
H H3B 0.5667 0.405 0.2354 0.029 Uiso calc U . R 1 . .
C C4 0.54431(14) 0.3736(4) 0.12601(16) 0.0237(7) Uani d . . . 1 . .
C C5 0.48238(14) 0.4433(4) 0.12833(15) 0.0239(7) Uani d . . . 1 . .
C C6 0.47784(14) 0.5941(4) 0.14694(17) 0.0275(7) Uani d . . . 1 . .
H H6 0.5131 0.6502 0.1586 0.033 Uiso calc U . R 1 . .
C C7 0.42369(15) 0.6630(4) 0.14875(18) 0.0330(8) Uani d . . . 1 . .
H H7 0.422 0.7657 0.1609 0.04 Uiso calc U . R 1 . .
C C8 0.37143(15) 0.5830(4) 0.13285(17) 0.0332(8) Uani d . . . 1 . .
H H8 0.3339 0.6294 0.135 0.04 Uiso calc U . R 1 . .
C C9 0.37510(15) 0.4349(4) 0.11390(17) 0.0317(8) Uani d . . . 1 . .
H H9 0.3396 0.3794 0.103 0.038 Uiso calc U . R 1 . .
C C10 0.42973(14) 0.3648(4) 0.11036(15) 0.0261(7) Uani d . . . 1 . .
C C11 0.42969(15) 0.2021(4) 0.08794(19) 0.0338(8) Uani d . . . 1 . .
H H11A 0.401 0.1885 0.045 0.041 Uiso calc U . R 1 . .
H H11B 0.4162 0.1401 0.1268 0.041 Uiso calc U . R 1 . .
C C12 0.49038(14) 0.1479(4) 0.07126(18) 0.0304(7) Uani d . . . 1 . .
H H12A 0.4993 0.1878 0.0244 0.036 Uiso calc U . R 1 . .
H H12B 0.4906 0.0376 0.0686 0.036 Uiso calc U . R 1 . .
C C13 0.53748(14) 0.2010(4) 0.13012(16) 0.0254(7) Uani d . . . 1 . .
H H13 0.5191 0.1837 0.1756 0.03 Uiso calc U . R 1 . .
C C14 0.59526(14) 0.1049(4) 0.13819(17) 0.0272(7) Uani d . . . 1 . .
C C15 0.56880(15) 0.4319(4) 0.05716(17) 0.0286(7) Uani d . . . 1 . .
H H15A 0.5669 0.5412 0.0562 0.043 Uiso calc U . R 1 . .
H H15B 0.5449 0.3917 0.0151 0.043 Uiso calc U . R 1 . .
H H15C 0.6101 0.3998 0.0566 0.043 Uiso calc U . R 1 . .
C C16 0.57858(17) -0.0544(4) 0.1573(2) 0.0406(9) Uani d . . . 1 . .
H H16A 0.6147 -0.1114 0.1719 0.061 Uiso calc U . R 1 . .
H H16B 0.557 -0.102 0.1155 0.061 Uiso calc U . R 1 . .
H H16C 0.5534 -0.052 0.1967 0.061 Uiso calc U . R 1 . .
C C17 0.62691(15) 0.0986(4) 0.06897(18) 0.0339(8) Uani d . . . 1 . .
H H17A 0.6563 0.018 0.0728 0.051 Uiso calc U . R 1 . .
H H17B 0.6469 0.1939 0.0624 0.051 Uiso calc U . R 1 . .
H H17C 0.5976 0.08 0.0279 0.051 Uiso calc U . R 1 . .
C C18 0.72858(14) 0.0622(4) 0.31247(17) 0.0268(7) Uani d . . . 1 . .
C C19 0.76747(15) 0.1593(4) 0.3508(2) 0.0372(9) Uani d . . . 1 . .
H H19 0.786 0.2374 0.3271 0.045 Uiso calc U . R 1 . .
C C20 0.77889(17) 0.1412(5) 0.4240(2) 0.0447(10) Uani d . . . 1 . .
H H20 0.8058 0.2069 0.4504 0.054 Uiso calc U . R 1 . .
C C21 0.75186(16) 0.0293(4) 0.4594(2) 0.0391(9) Uani d . . . 1 . .
H H21 0.7602 0.0178 0.5097 0.047 Uiso calc U . R 1 . .
C C22 0.71258(16) -0.0660(4) 0.42110(19) 0.0363(8) Uani d . . . 1 . .
H H22 0.6933 -0.1425 0.4451 0.044 Uiso calc U . R 1 . .
C C23 0.70124(14) -0.0499(4) 0.34742(18) 0.0305(7) Uani d . . . 1 . .
H H23 0.6746 -0.1163 0.321 0.037 Uiso calc U . R 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
Se1 C18 . 1.927(3) ?
Se1 C1 . 2.002(3) ?
C1 C2 . 1.516(4) ?
C1 C14 . 1.544(4) ?
C1 H1 . 1.0 ?
C2 C3 . 1.522(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.539(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.539(4) ?
C4 C15 . 1.549(4) ?
C4 C13 . 1.556(4) ?
C5 C10 . 1.396(4) ?
C5 C6 . 1.401(4) ?
C6 C7 . 1.376(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.390(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.378(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.395(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.518(5) ?
C11 C12 . 1.519(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.532(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.561(4) ?
C13 H13 . 1.0 ?
C14 C16 . 1.529(5) ?
C14 C17 . 1.548(5) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C23 . 1.381(5) ?
C18 C19 . 1.387(5) ?
C19 C20 . 1.383(6) ?
C19 H19 . 0.95 ?
C20 C21 . 1.379(6) ?
C20 H20 . 0.95 ?
C21 C22 . 1.381(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.389(5) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?

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
C18 Se1 C1 . . 98.36(13) ?
C2 C1 C14 . . 115.1(3) ?
C2 C1 Se1 . . 108.2(2) ?
C14 C1 Se1 . . 111.2(2) ?
C2 C1 H1 . . 107.3 ?
C14 C1 H1 . . 107.3 ?
Se1 C1 H1 . . 107.3 ?
C1 C2 C3 . . 111.6(3) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 112.7(3) ?
C2 C3 H3A . . 109.0 ?
C4 C3 H3A . . 109.0 ?
C2 C3 H3B . . 109.0 ?
C4 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
C3 C4 C5 . . 110.7(2) ?
C3 C4 C15 . . 109.0(3) ?
C5 C4 C15 . . 106.9(2) ?
C3 C4 C13 . . 107.4(2) ?
C5 C4 C13 . . 107.8(3) ?
C15 C4 C13 . . 115.0(3) ?
C10 C5 C6 . . 117.6(3) ?
C10 C5 C4 . . 123.1(3) ?
C6 C5 C4 . . 119.2(3) ?
C7 C6 C5 . . 121.8(3) ?
C7 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C6 C7 C8 . . 120.3(3) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C9 C8 C7 . . 118.7(3) ?
C9 C8 H8 . . 120.7 ?
C7 C8 H8 . . 120.7 ?
C8 C9 C10 . . 121.5(3) ?
C8 C9 H9 . . 119.2 ?
C10 C9 H9 . . 119.2 ?
C9 C10 C5 . . 120.1(3) ?
C9 C10 C11 . . 118.1(3) ?
C5 C10 C11 . . 121.9(3) ?
C10 C11 C12 . . 112.9(3) ?
C10 C11 H11A . . 109.0 ?
C12 C11 H11A . . 109.0 ?
C10 C11 H11B . . 109.0 ?
C12 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C11 C12 C13 . . 109.3(3) ?
C11 C12 H12A . . 109.8 ?
C13 C12 H12A . . 109.8 ?
C11 C12 H12B . . 109.8 ?
C13 C12 H12B . . 109.8 ?
H12A C12 H12B . . 108.3 ?
C12 C13 C4 . . 109.8(3) ?
C12 C13 C14 . . 114.5(3) ?
C4 C13 C14 . . 117.8(3) ?
C12 C13 H13 . . 104.4 ?
C4 C13 H13 . . 104.4 ?
C14 C13 H13 . . 104.4 ?
C16 C14 C1 . . 109.1(3) ?
C16 C14 C17 . . 108.0(3) ?
C1 C14 C17 . . 111.1(3) ?
C16 C14 C13 . . 108.3(3) ?
C1 C14 C13 . . 107.1(2) ?
C17 C14 C13 . . 113.1(3) ?
C4 C15 H15A . . 109.5 ?
C4 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C4 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 120.1(3) ?
C23 C18 Se1 . . 119.4(2) ?
C19 C18 Se1 . . 120.4(3) ?
C20 C19 C18 . . 119.2(4) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
C21 C20 C19 . . 121.1(3) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C20 C21 C22 . . 119.5(4) ?
C20 C21 H21 . . 120.3 ?
C22 C21 H21 . . 120.3 ?
C21 C22 C23 . . 119.9(4) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C18 C23 C22 . . 120.2(3) ?
C18 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?

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
C14 C1 C2 C3 . . . . 55.5(4) ?
Se1 C1 C2 C3 . . . . -179.4(2) ?
C1 C2 C3 C4 . . . . -57.3(4) ?
C2 C3 C4 C5 . . . . 171.7(3) ?
C2 C3 C4 C15 . . . . -71.0(3) ?
C2 C3 C4 C13 . . . . 54.2(3) ?
C3 C4 C5 C10 . . . . -138.5(3) ?
C15 C4 C5 C10 . . . . 102.9(3) ?
C13 C4 C5 C10 . . . . -21.3(4) ?
C3 C4 C5 C6 . . . . 43.7(4) ?
C15 C4 C5 C6 . . . . -74.9(3) ?
C13 C4 C5 C6 . . . . 160.9(3) ?
C10 C5 C6 C7 . . . . 1.0(5) ?
C4 C5 C6 C7 . . . . 178.9(3) ?
C5 C6 C7 C8 . . . . 0.9(5) ?
C6 C7 C8 C9 . . . . -1.3(5) ?
C7 C8 C9 C10 . . . . -0.1(5) ?
C8 C9 C10 C5 . . . . 2.0(5) ?
C8 C9 C10 C11 . . . . -179.1(3) ?
C6 C5 C10 C9 . . . . -2.4(4) ?
C4 C5 C10 C9 . . . . 179.8(3) ?
C6 C5 C10 C11 . . . . 178.7(3) ?
C4 C5 C10 C11 . . . . 0.9(4) ?
C9 C10 C11 C12 . . . . 168.1(3) ?
C5 C10 C11 C12 . . . . -13.0(4) ?
C10 C11 C12 C13 . . . . 45.7(4) ?
C11 C12 C13 C4 . . . . -68.8(4) ?
C11 C12 C13 C14 . . . . 156.2(3) ?
C3 C4 C13 C12 . . . . 173.4(3) ?
C5 C4 C13 C12 . . . . 54.0(3) ?
C15 C4 C13 C12 . . . . -65.1(3) ?
C3 C4 C13 C14 . . . . -53.3(4) ?
C5 C4 C13 C14 . . . . -172.6(2) ?
C15 C4 C13 C14 . . . . 68.3(3) ?
C2 C1 C14 C16 . . . . -166.7(3) ?
Se1 C1 C14 C16 . . . . 69.9(3) ?
C2 C1 C14 C17 . . . . 74.3(4) ?
Se1 C1 C14 C17 . . . . -49.1(3) ?
C2 C1 C14 C13 . . . . -49.7(4) ?
Se1 C1 C14 C13 . . . . -173.2(2) ?
C12 C13 C14 C16 . . . . -60.9(4) ?
C4 C13 C14 C16 . . . . 167.8(3) ?
C12 C13 C14 C1 . . . . -178.4(3) ?
C4 C13 C14 C1 . . . . 50.4(4) ?
C12 C13 C14 C17 . . . . 58.9(4) ?
C4 C13 C14 C17 . . . . -72.4(3) ?
C23 C18 C19 C20 . . . . 0.7(5) ?
Se1 C18 C19 C20 . . . . -175.2(3) ?
C18 C19 C20 C21 . . . . -0.6(6) ?
C19 C20 C21 C22 . . . . -0.2(6) ?
C20 C21 C22 C23 . . . . 0.9(6) ?
C19 C18 C23 C22 . . . . 0.0(5) ?
Se1 C18 C23 C22 . . . . 175.9(3) ?
C21 C22 C23 C18 . . . . -0.8(5) ?



#=============================================================================
#  end of cif data for "stu9295" (compound 6a)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

####################################################################### 
# 
# 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_stu9331
_database_code_depnum_ccdc_archive 'CCDC 1881560'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H47 B F24 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         1301.73

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7859(5)
_cell_length_b                   28.6706(10)
_cell_length_c                   14.2244(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.5350(10)
_cell_angle_gamma                90
_cell_volume                     5442.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.3771
_cell_measurement_theta_max      27.4687
_cell_measurement_temperature    116.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.068
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624

_exptl_absorpt_coefficient_mu    0.813
_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  0.89
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      116.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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 10.4167

_diffrn_reflns_number            171064
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_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             12518
_reflns_number_gt                10076
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0878
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         12518
_refine_ls_number_parameters     766
_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)+(0.0304P)²+6.1938P] 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         0.834
_refine_diff_density_min         -0.395
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se Se1 0.85170(2) 0.22636(2) 0.36975(2) 0.01353(5) Uani d . . . 1 . .
C C1 0.76870(15) 0.20609(7) 0.23230(14) 0.0125(4) Uani d . . . 1 . .
C C2 0.83363(15) 0.17569(7) 0.18403(15) 0.0149(4) Uani d . . . 1 . .
H H2 0.8988 0.1916 0.1869 0.018 Uiso calc U . R 1 . .
C C3 0.85249(16) 0.12792(7) 0.23409(17) 0.0194(4) Uani d . . . 1 . .
H H3A 0.8938 0.1085 0.2016 0.023 Uiso calc U . R 1 . .
H H3B 0.8897 0.1321 0.3028 0.023 Uiso calc U . R 1 . .
C C4 0.75289(17) 0.10336(7) 0.22938(17) 0.0213(5) Uani d . . . 1 . .
H H4 0.7661 0.0724 0.2627 0.026 Uiso calc U . R 1 . .
C C5 0.69037(16) 0.13351(7) 0.28086(17) 0.0193(4) Uani d . . . 1 . .
H H5A 0.7266 0.1375 0.3499 0.023 Uiso calc U . R 1 . .
H H5B 0.6259 0.1178 0.2786 0.023 Uiso calc U . R 1 . .
C C6 0.67020(15) 0.18162(7) 0.23160(15) 0.0149(4) Uani d . . . 1 . .
H H6 0.6291 0.2013 0.2651 0.018 Uiso calc U . R 1 . .
C C7 0.77537(17) 0.16822(8) 0.07715(16) 0.0210(5) Uani d . . . 1 . .
H H7A 0.7623 0.1987 0.0438 0.025 Uiso calc U . R 1 . .
H H7B 0.8162 0.1492 0.0433 0.025 Uiso calc U . R 1 . .
C C8 0.69650(18) 0.09598(8) 0.12295(18) 0.0247(5) Uani d . . . 1 . .
H H8A 0.7372 0.0765 0.0899 0.03 Uiso calc U . R 1 . .
H H8B 0.6325 0.0796 0.1195 0.03 Uiso calc U . R 1 . .
C C9 0.61369(16) 0.17379(8) 0.12414(16) 0.0205(5) Uani d . . . 1 . .
H H9A 0.5487 0.1584 0.1211 0.025 Uiso calc U . R 1 . .
H H9B 0.5999 0.2043 0.0907 0.025 Uiso calc U . R 1 . .
C C10 0.67585(17) 0.14343(8) 0.07249(17) 0.0225(5) Uani d . . . 1 . .
H H10 0.6386 0.1389 0.0031 0.027 Uiso calc U . R 1 . .
C C11 0.78059(15) 0.25741(7) 0.23916(14) 0.0124(4) Uani d . . . 1 . .
C C12 0.85799(16) 0.28289(7) 0.19715(15) 0.0161(4) Uani d . . . 1 . .
H H12 0.9151 0.2616 0.1961 0.019 Uiso calc U . R 1 . .
C C13 0.89693(16) 0.32686(7) 0.25685(17) 0.0199(5) Uani d . . . 1 . .
H H13A 0.9312 0.3179 0.3242 0.024 Uiso calc U . R 1 . .
H H13B 0.946 0.3431 0.2281 0.024 Uiso calc U . R 1 . .
C C14 0.80975(17) 0.35963(7) 0.25793(16) 0.0198(5) Uani d . . . 1 . .
H H14 0.8356 0.388 0.297 0.024 Uiso calc U . R 1 . .
C C15 0.73521(16) 0.33421(7) 0.30392(15) 0.0170(4) Uani d . . . 1 . .
H H15A 0.6789 0.3553 0.3058 0.02 Uiso calc U . R 1 . .
H H15B 0.7689 0.3253 0.3714 0.02 Uiso calc U . R 1 . .
C C16 0.69474(15) 0.29025(7) 0.24471(15) 0.0142(4) Uani d . . . 1 . .
H H16 0.6461 0.2738 0.2748 0.017 Uiso calc U . R 1 . .
C C17 0.80414(18) 0.29765(7) 0.09256(16) 0.0214(5) Uani d . . . 1 . .
H H17A 0.8522 0.3136 0.062 0.026 Uiso calc U . R 1 . .
H H17B 0.7784 0.2696 0.0535 0.026 Uiso calc U . R 1 . .
C C18 0.75744(18) 0.37398(7) 0.15373(17) 0.0229(5) Uani d . . . 1 . .
H H18A 0.7016 0.3956 0.1543 0.028 Uiso calc U . R 1 . .
H H18B 0.8055 0.3903 0.1239 0.028 Uiso calc U . R 1 . .
C C19 0.64215(17) 0.30520(8) 0.13991(16) 0.0205(5) Uani d . . . 1 . .
H H19A 0.6155 0.2774 0.1007 0.025 Uiso calc U . R 1 . .
H H19B 0.5852 0.3261 0.1408 0.025 Uiso calc U . R 1 . .
C C20 0.71695(18) 0.33058(7) 0.09417(16) 0.0218(5) Uani d . . . 1 . .
H H20 0.6827 0.34 0.0263 0.026 Uiso calc U . R 1 . .
C C21 0.75375(16) 0.22979(8) 0.45038(15) 0.0188(4) Uani d . . . 1 . .
H H21A 0.7063 0.2558 0.4284 0.023 Uiso calc U . R 1 . .
H H21B 0.7151 0.2004 0.4451 0.023 Uiso calc U . R 1 . .
C C22 0.81219(16) 0.23756(7) 0.55378(15) 0.0173(4) Uani d . . . 1 . .
C C23 0.83855(17) 0.28240(8) 0.58828(16) 0.0219(5) Uani d . . . 1 . .
H H23 0.8211 0.3083 0.5459 0.026 Uiso calc U . R 1 . .
C C24 0.89014(18) 0.28943(9) 0.68427(17) 0.0260(5) Uani d . . . 1 . .
H H24 0.9077 0.3202 0.7074 0.031 Uiso calc U . R 1 . .
C C25 0.91612(18) 0.25183(9) 0.74651(17) 0.0276(5) Uani d . . . 1 . .
H H25 0.9517 0.2567 0.8122 0.033 Uiso calc U . R 1 . .
C C26 0.89025(19) 0.20713(9) 0.71293(17) 0.0296(6) Uani d . . . 1 . .
H H26 0.9078 0.1813 0.7557 0.036 Uiso calc U . R 1 . .
C C27 0.83855(18) 0.19987(8) 0.61672(16) 0.0232(5) Uani d . . . 1 . .
H H27 0.8212 0.1691 0.5939 0.028 Uiso calc U . R 1 . .
B B1 0.70490(17) 0.42377(8) 0.80172(16) 0.0126(4) Uani d . . . 1 . .
C C31 0.74870(15) 0.45672(7) 0.72723(14) 0.0138(4) Uani d . . . 1 . .
C C32 0.75482(15) 0.50538(7) 0.73850(15) 0.0154(4) Uani d . . . 1 . .
H H32 0.7287 0.5195 0.7873 0.019 Uiso calc U . R 1 . .
C C33 0.79808(16) 0.53344(7) 0.68030(15) 0.0179(4) Uani d . . . 1 . .
C C34 0.83657(16) 0.51435(8) 0.60770(16) 0.0192(4) Uani d . . . 1 . .
H H34 0.8653 0.5336 0.5675 0.023 Uiso calc U . R 1 . .
C C35 0.83183(15) 0.46650(8) 0.59564(15) 0.0176(4) Uani d . . . 1 . .
C C36 0.78981(15) 0.43849(7) 0.65501(15) 0.0150(4) Uani d . . . 1 . .
H H36 0.7891 0.4057 0.6459 0.018 Uiso calc U . R 1 . .
C C37 0.80080(18) 0.58534(8) 0.69300(16) 0.0240(5) Uani d . . . 1 . .
C C38 0.87002(18) 0.44340(9) 0.51762(18) 0.0260(5) Uani d . . . 1 . .
C C41 0.60318(15) 0.44565(7) 0.82434(14) 0.0132(4) Uani d . . . 1 . .
C C42 0.53853(15) 0.47549(7) 0.75960(15) 0.0146(4) Uani d . . . 1 . .
H H42 0.5565 0.4852 0.7024 0.018 Uiso calc U . R 1 . .
C C43 0.44893(15) 0.49133(7) 0.77617(15) 0.0160(4) Uani d . . . 1 . .
C C44 0.41876(15) 0.47752(7) 0.85770(15) 0.0163(4) Uani d . . . 1 . .
H H44 0.3581 0.4887 0.8696 0.02 Uiso calc U . R 1 . .
C C45 0.47997(15) 0.44675(7) 0.92171(15) 0.0156(4) Uani d . . . 1 . .
C C46 0.57021(15) 0.43151(7) 0.90556(15) 0.0139(4) Uani d . . . 1 . .
H H46 0.6109 0.4108 0.951 0.017 Uiso calc U . R 1 . .
C C47 0.38495(17) 0.52323(8) 0.70314(17) 0.0229(5) Uani d . . . 1 . .
C C48 0.44449(16) 0.42702(7) 1.00481(16) 0.0191(4) Uani d . . . 1 . .
C C51 0.79823(15) 0.42231(6) 0.89963(14) 0.0119(4) Uani d . . . 1 . .
C C52 0.81028(15) 0.45685(7) 0.97122(14) 0.0125(4) Uani d . . . 1 . .
H H52 0.7578 0.4787 0.968 0.015 Uiso calc U . R 1 . .
C C53 0.89646(15) 0.46026(7) 1.04698(15) 0.0137(4) Uani d . . . 1 . .
C C54 0.97430(15) 0.42866(7) 1.05517(15) 0.0156(4) Uani d . . . 1 . .
H H54 1.0332 0.4309 1.1068 0.019 Uiso calc U . R 1 . .
C C55 0.96369(15) 0.39367(7) 0.98565(15) 0.0144(4) Uani d . . . 1 . .
C C56 0.87791(15) 0.39080(7) 0.90959(15) 0.0131(4) Uani d . . . 1 . .
H H56 0.8731 0.3667 0.8628 0.016 Uiso calc U . R 1 . .
C C57 0.90459(16) 0.49686(8) 1.12405(16) 0.0201(5) Uani d . . . 1 . .
C C58 1.04560(16) 0.35858(8) 0.99508(16) 0.0202(5) Uani d . . . 1 . .
C C61 0.67005(14) 0.37239(7) 0.75352(15) 0.0125(4) Uani d . . . 1 . .
C C62 0.68395(15) 0.33055(7) 0.80555(15) 0.0129(4) Uani d . . . 1 . .
H H62 0.7183 0.3311 0.8724 0.015 Uiso calc U . R 1 . .
C C63 0.64915(15) 0.28793(7) 0.76272(15) 0.0134(4) Uani d . . . 1 . .
C C64 0.59968(14) 0.28514(7) 0.66523(15) 0.0136(4) Uani d . . . 1 . .
H H64 0.5781 0.256 0.6354 0.016 Uiso calc U . R 1 . .
C C65 0.58269(15) 0.32657(7) 0.61240(15) 0.0142(4) Uani d . . . 1 . .
C C66 0.61609(15) 0.36895(7) 0.65573(15) 0.0139(4) Uani d . . . 1 . .
H H66 0.602 0.3966 0.618 0.017 Uiso calc U . R 1 . .
C C67 0.66487(16) 0.24479(7) 0.82419(16) 0.0187(4) Uani d . . . 1 . .
C C68 0.53040(16) 0.32464(8) 0.50668(16) 0.0192(4) Uani d . . . 1 . .
F F1 0.78581(15) 0.59906(5) 0.77725(11) 0.0465(5) Uani d . . . 1 . .
F F2 0.73426(13) 0.60716(5) 0.62300(11) 0.0441(4) Uani d . . . 1 . .
F F3 0.88986(13) 0.60326(5) 0.68996(15) 0.0534(5) Uani d . . . 1 . .
F F4 0.89670(15) 0.47287(6) 0.45692(13) 0.0543(5) Uani d . . . 1 . .
F F5 0.80106(12) 0.41562(6) 0.46220(11) 0.0408(4) Uani d . . . 1 . .
F F6 0.94764(14) 0.41548(8) 0.55394(13) 0.0689(6) Uani d . . . 1 . .
F F7 0.42982(12) 0.56387(5) 0.69581(12) 0.0436(4) Uani d . . . 1 . .
F F8 0.36179(12) 0.50466(6) 0.61386(10) 0.0405(4) Uani d . . . 1 . .
F F9 0.29852(11) 0.53376(6) 0.72366(11) 0.0420(4) Uani d . . . 1 . .
F F10 0.38107(10) 0.45514(5) 1.03526(10) 0.0314(3) Uani d . . . 1 . .
F F11 0.39528(13) 0.38649(5) 0.98050(11) 0.0405(4) Uani d . . . 1 . .
F F12 0.51892(10) 0.41749(5) 1.08291(9) 0.0271(3) Uani d . . . 1 . .
F F13 0.84414(14) 0.53267(6) 1.09564(14) 0.0651(6) Uani d . . . 1 . .
F F14 0.88302(18) 0.48006(6) 1.20324(13) 0.0710(7) Uani d . . . 1 . .
F F15 0.99581(11) 0.51472(5) 1.15357(12) 0.0390(4) Uani d . . . 1 . .
F F16 1.13674(9) 0.37785(5) 1.01052(11) 0.0323(3) Uani d . . . 1 . .
F F17 1.05150(12) 0.32956(6) 1.07007(13) 0.0463(5) Uani d . . . 1 . .
F F18 1.03573(11) 0.33184(5) 0.91589(11) 0.0384(4) Uani d . . . 1 . .
F F19 0.60968(11) 0.24570(5) 0.89049(11) 0.0323(3) Uani d . . . 1 . .
F F20 0.76008(9) 0.23991(4) 0.87572(9) 0.0234(3) Uani d . . . 1 . .
F F21 0.64004(12) 0.20574(4) 0.77305(11) 0.0371(4) Uani d . . . 1 . .
F F22 0.46294(12) 0.29001(6) 0.48565(11) 0.0416(4) Uani d . . . 1 . .
F F23 0.59417(11) 0.31745(6) 0.45071(10) 0.0422(4) Uani d . . . 1 . .
F F24 0.48069(11) 0.36339(5) 0.47351(10) 0.0344(3) 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
Se1 C21 . 1.981(2) ?
Se1 C11 . 2.0712(19) ?
Se1 C1 . 2.085(2) ?
C1 C11 . 1.481(3) ?
C1 C6 . 1.526(3) ?
C1 C2 . 1.530(3) ?
C2 C3 . 1.535(3) ?
C2 C7 . 1.546(3) ?
C2 H2 . 1.0 ?
C3 C4 . 1.529(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.531(3) ?
C4 C8 . 1.533(3) ?
C4 H4 . 1.0 ?
C5 C6 . 1.541(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C9 . 1.548(3) ?
C6 H6 . 1.0 ?
C7 C10 . 1.532(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C10 . 1.531(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.532(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10 . 1.0 ?
C11 C16 . 1.530(3) ?
C11 C12 . 1.533(3) ?
C12 C13 . 1.540(3) ?
C12 C17 . 1.546(3) ?
C12 H12 . 1.0 ?
C13 C14 . 1.529(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C18 . 1.533(3) ?
C14 C15 . 1.534(3) ?
C14 H14 . 1.0 ?
C15 C16 . 1.541(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C19 . 1.546(3) ?
C16 H16 . 1.0 ?
C17 C20 . 1.533(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C20 . 1.530(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.534(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20 . 1.0 ?
C21 C22 . 1.506(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.392(3) ?
C22 C27 . 1.392(3) ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.384(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.383(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.391(3) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
B1 C41 . 1.640(3) ?
B1 C51 . 1.642(3) ?
B1 C31 . 1.643(3) ?
B1 C61 . 1.645(3) ?
C31 C36 . 1.394(3) ?
C31 C32 . 1.404(3) ?
C32 C33 . 1.392(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.387(3) ?
C33 C37 . 1.498(3) ?
C34 C35 . 1.382(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.393(3) ?
C35 C38 . 1.497(3) ?
C36 H36 . 0.95 ?
C37 F1 . 1.326(3) ?
C37 F2 . 1.329(3) ?
C37 F3 . 1.342(3) ?
C38 F4 . 1.324(3) ?
C38 F6 . 1.332(3) ?
C38 F5 . 1.336(3) ?
C41 C42 . 1.401(3) ?
C41 C46 . 1.403(3) ?
C42 C43 . 1.391(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(3) ?
C43 C47 . 1.495(3) ?
C44 C45 . 1.391(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.391(3) ?
C45 C48 . 1.499(3) ?
C46 H46 . 0.95 ?
C47 F9 . 1.331(3) ?
C47 F7 . 1.335(3) ?
C47 F8 . 1.340(3) ?
C48 F12 . 1.338(3) ?
C48 F10 . 1.339(2) ?
C48 F11 . 1.346(2) ?
C51 C52 . 1.400(3) ?
C51 C56 . 1.402(3) ?
C52 C53 . 1.393(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.387(3) ?
C53 C57 . 1.501(3) ?
C54 C55 . 1.390(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.391(3) ?
C55 C58 . 1.493(3) ?
C56 H56 . 0.95 ?
C57 F13 . 1.320(3) ?
C57 F15 . 1.325(3) ?
C57 F14 . 1.326(3) ?
C58 F17 . 1.339(3) ?
C58 F16 . 1.339(3) ?
C58 F18 . 1.341(3) ?
C61 C62 . 1.397(3) ?
C61 C66 . 1.407(3) ?
C62 C63 . 1.396(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.386(3) ?
C63 C67 . 1.499(3) ?
C64 C65 . 1.393(3) ?
C64 H64 . 0.95 ?
C65 C66 . 1.388(3) ?
C65 C68 . 1.497(3) ?
C66 H66 . 0.95 ?
C67 F21 . 1.332(2) ?
C67 F20 . 1.340(3) ?
C67 F19 . 1.353(3) ?
C68 F24 . 1.328(3) ?
C68 F23 . 1.342(3) ?
C68 F22 . 1.342(3) ?

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
C21 Se1 C11 . . 105.06(8) ?
C21 Se1 C1 . . 105.27(8) ?
C11 Se1 C1 . . 41.75(8) ?
C11 C1 C6 . . 122.73(17) ?
C11 C1 C2 . . 121.87(17) ?
C6 C1 C2 . . 110.80(16) ?
C11 C1 Se1 . . 68.63(11) ?
C6 C1 Se1 . . 114.34(13) ?
C2 C1 Se1 . . 109.53(13) ?
C1 C2 C3 . . 110.49(16) ?
C1 C2 C7 . . 107.58(16) ?
C3 C2 C7 . . 108.56(17) ?
C1 C2 H2 . . 110.1 ?
C3 C2 H2 . . 110.1 ?
C7 C2 H2 . . 110.1 ?
C4 C3 C2 . . 110.17(17) ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 109.04(18) ?
C3 C4 C8 . . 109.51(19) ?
C5 C4 C8 . . 110.09(18) ?
C3 C4 H4 . . 109.4 ?
C5 C4 H4 . . 109.4 ?
C8 C4 H4 . . 109.4 ?
C4 C5 C6 . . 110.30(17) ?
C4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
C4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
C1 C6 C5 . . 110.48(17) ?
C1 C6 C9 . . 107.43(17) ?
C5 C6 C9 . . 107.94(17) ?
C1 C6 H6 . . 110.3 ?
C5 C6 H6 . . 110.3 ?
C9 C6 H6 . . 110.3 ?
C10 C7 C2 . . 110.22(18) ?
C10 C7 H7A . . 109.6 ?
C2 C7 H7A . . 109.6 ?
C10 C7 H7B . . 109.6 ?
C2 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
C10 C8 C4 . . 109.19(18) ?
C10 C8 H8A . . 109.8 ?
C4 C8 H8A . . 109.8 ?
C10 C8 H8B . . 109.8 ?
C4 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.3 ?
C10 C9 C6 . . 110.63(17) ?
C10 C9 H9A . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C8 C10 C7 . . 109.44(19) ?
C8 C10 C9 . . 109.91(19) ?
C7 C10 C9 . . 108.56(18) ?
C8 C10 H10 . . 109.6 ?
C7 C10 H10 . . 109.6 ?
C9 C10 H10 . . 109.6 ?
C1 C11 C16 . . 122.73(17) ?
C1 C11 C12 . . 121.61(17) ?
C16 C11 C12 . . 110.48(16) ?
C1 C11 Se1 . . 69.62(11) ?
C16 C11 Se1 . . 114.61(13) ?
C12 C11 Se1 . . 109.60(13) ?
C11 C12 C13 . . 110.84(17) ?
C11 C12 C17 . . 107.01(17) ?
C13 C12 C17 . . 108.88(17) ?
C11 C12 H12 . . 110.0 ?
C13 C12 H12 . . 110.0 ?
C17 C12 H12 . . 110.0 ?
C14 C13 C12 . . 110.04(18) ?
C14 C13 H13A . . 109.7 ?
C12 C13 H13A . . 109.7 ?
C14 C13 H13B . . 109.7 ?
C12 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
C13 C14 C18 . . 109.60(18) ?
C13 C14 C15 . . 108.95(17) ?
C18 C14 C15 . . 109.69(18) ?
C13 C14 H14 . . 109.5 ?
C18 C14 H14 . . 109.5 ?
C15 C14 H14 . . 109.5 ?
C14 C15 C16 . . 110.19(17) ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C11 C16 C15 . . 110.67(17) ?
C11 C16 C19 . . 107.61(16) ?
C15 C16 C19 . . 108.56(17) ?
C11 C16 H16 . . 110.0 ?
C15 C16 H16 . . 110.0 ?
C19 C16 H16 . . 110.0 ?
C20 C17 C12 . . 110.07(17) ?
C20 C17 H17A . . 109.6 ?
C12 C17 H17A . . 109.6 ?
C20 C17 H17B . . 109.6 ?
C12 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.2 ?
C20 C18 C14 . . 109.57(17) ?
C20 C18 H18A . . 109.8 ?
C14 C18 H18A . . 109.8 ?
C20 C18 H18B . . 109.8 ?
C14 C18 H18B . . 109.8 ?
H18A C18 H18B . . 108.2 ?
C20 C19 C16 . . 109.76(18) ?
C20 C19 H19A . . 109.7 ?
C16 C19 H19A . . 109.7 ?
C20 C19 H19B . . 109.7 ?
C16 C19 H19B . . 109.7 ?
H19A C19 H19B . . 108.2 ?
C18 C20 C17 . . 109.32(19) ?
C18 C20 C19 . . 109.97(18) ?
C17 C20 C19 . . 109.10(17) ?
C18 C20 H20 . . 109.5 ?
C17 C20 H20 . . 109.5 ?
C19 C20 H20 . . 109.5 ?
C22 C21 Se1 . . 107.30(14) ?
C22 C21 H21A . . 110.3 ?
Se1 C21 H21A . . 110.3 ?
C22 C21 H21B . . 110.3 ?
Se1 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.5 ?
C23 C22 C27 . . 119.2(2) ?
C23 C22 C21 . . 120.6(2) ?
C27 C22 C21 . . 120.2(2) ?
C24 C23 C22 . . 120.4(2) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.2(2) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 119.9(2) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 120.2(2) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C26 C27 C22 . . 120.2(2) ?
C26 C27 H27 . . 119.9 ?
C22 C27 H27 . . 119.9 ?
C41 B1 C51 . . 111.70(16) ?
C41 B1 C31 . . 112.17(16) ?
C51 B1 C31 . . 103.01(16) ?
C41 B1 C61 . . 104.45(16) ?
C51 B1 C61 . . 114.54(16) ?
C31 B1 C61 . . 111.24(16) ?
C36 C31 C32 . . 115.65(19) ?
C36 C31 B1 . . 122.88(17) ?
C32 C31 B1 . . 121.24(18) ?
C33 C32 C31 . . 121.9(2) ?
C33 C32 H32 . . 119.0 ?
C31 C32 H32 . . 119.0 ?
C34 C33 C32 . . 121.1(2) ?
C34 C33 C37 . . 118.6(2) ?
C32 C33 C37 . . 120.3(2) ?
C35 C34 C33 . . 118.0(2) ?
C35 C34 H34 . . 121.0 ?
C33 C34 H34 . . 121.0 ?
C34 C35 C36 . . 120.7(2) ?
C34 C35 C38 . . 121.1(2) ?
C36 C35 C38 . . 118.1(2) ?
C35 C36 C31 . . 122.60(19) ?
C35 C36 H36 . . 118.7 ?
C31 C36 H36 . . 118.7 ?
F1 C37 F2 . . 107.6(2) ?
F1 C37 F3 . . 105.5(2) ?
F2 C37 F3 . . 105.10(19) ?
F1 C37 C33 . . 113.51(18) ?
F2 C37 C33 . . 112.68(19) ?
F3 C37 C33 . . 111.8(2) ?
F4 C38 F6 . . 108.0(2) ?
F4 C38 F5 . . 105.6(2) ?
F6 C38 F5 . . 104.7(2) ?
F4 C38 C35 . . 114.1(2) ?
F6 C38 C35 . . 112.1(2) ?
F5 C38 C35 . . 111.77(19) ?
C42 C41 C46 . . 115.68(18) ?
C42 C41 B1 . . 122.61(18) ?
C46 C41 B1 . . 121.38(17) ?
C43 C42 C41 . . 122.26(19) ?
C43 C42 H42 . . 118.9 ?
C41 C42 H42 . . 118.9 ?
C44 C43 C42 . . 120.99(19) ?
C44 C43 C47 . . 120.55(19) ?
C42 C43 C47 . . 118.45(19) ?
C43 C44 C45 . . 117.99(19) ?
C43 C44 H44 . . 121.0 ?
C45 C44 H44 . . 121.0 ?
C44 C45 C46 . . 120.80(19) ?
C44 C45 C48 . . 119.43(19) ?
C46 C45 C48 . . 119.61(19) ?
C45 C46 C41 . . 122.22(19) ?
C45 C46 H46 . . 118.9 ?
C41 C46 H46 . . 118.9 ?
F9 C47 F7 . . 106.08(18) ?
F9 C47 F8 . . 106.54(19) ?
F7 C47 F8 . . 106.12(19) ?
F9 C47 C43 . . 113.02(19) ?
F7 C47 C43 . . 112.58(19) ?
F8 C47 C43 . . 111.98(18) ?
F12 C48 F10 . . 106.34(17) ?
F12 C48 F11 . . 105.61(18) ?
F10 C48 F11 . . 105.96(18) ?
F12 C48 C45 . . 113.45(18) ?
F10 C48 C45 . . 113.38(18) ?
F11 C48 C45 . . 111.49(17) ?
C52 C51 C56 . . 115.82(18) ?
C52 C51 B1 . . 121.56(17) ?
C56 C51 B1 . . 121.96(17) ?
C53 C52 C51 . . 122.34(18) ?
C53 C52 H52 . . 118.8 ?
C51 C52 H52 . . 118.8 ?
C54 C53 C52 . . 120.72(18) ?
C54 C53 C57 . . 118.75(18) ?
C52 C53 C57 . . 120.46(18) ?
C53 C54 C55 . . 118.08(19) ?
C53 C54 H54 . . 121.0 ?
C55 C54 H54 . . 121.0 ?
C54 C55 C56 . . 120.88(18) ?
C54 C55 C58 . . 118.69(19) ?
C56 C55 C58 . . 120.42(18) ?
C55 C56 C51 . . 122.16(18) ?
C55 C56 H56 . . 118.9 ?
C51 C56 H56 . . 118.9 ?
F13 C57 F15 . . 105.80(19) ?
F13 C57 F14 . . 106.5(2) ?
F15 C57 F14 . . 105.6(2) ?
F13 C57 C53 . . 113.23(19) ?
F15 C57 C53 . . 113.11(18) ?
F14 C57 C53 . . 112.03(18) ?
F17 C58 F16 . . 105.00(18) ?
F17 C58 F18 . . 106.68(19) ?
F16 C58 F18 . . 105.47(17) ?
F17 C58 C55 . . 112.56(18) ?
F16 C58 C55 . . 113.20(18) ?
F18 C58 C55 . . 113.25(18) ?
C62 C61 C66 . . 115.57(18) ?
C62 C61 B1 . . 124.14(18) ?
C66 C61 B1 . . 120.11(17) ?
C63 C62 C61 . . 122.29(19) ?
C63 C62 H62 . . 118.9 ?
C61 C62 H62 . . 118.9 ?
C64 C63 C62 . . 121.08(19) ?
C64 C63 C67 . . 119.94(18) ?
C62 C63 C67 . . 118.98(18) ?
C63 C64 C65 . . 117.67(18) ?
C63 C64 H64 . . 121.2 ?
C65 C64 H64 . . 121.2 ?
C66 C65 C64 . . 120.98(19) ?
C66 C65 C68 . . 120.07(19) ?
C64 C65 C68 . . 118.93(18) ?
C65 C66 C61 . . 122.33(19) ?
C65 C66 H66 . . 118.8 ?
C61 C66 H66 . . 118.8 ?
F21 C67 F20 . . 107.04(17) ?
F21 C67 F19 . . 106.53(17) ?
F20 C67 F19 . . 105.41(17) ?
F21 C67 C63 . . 113.28(18) ?
F20 C67 C63 . . 112.56(17) ?
F19 C67 C63 . . 111.50(17) ?
F24 C68 F23 . . 105.91(18) ?
F24 C68 F22 . . 105.83(17) ?
F23 C68 F22 . . 105.95(18) ?
F24 C68 C65 . . 113.67(18) ?
F23 C68 C65 . . 112.32(17) ?
F22 C68 C65 . . 112.55(18) ?

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
C11 C1 C2 C3 . . . . 147.08(19) ?
C6 C1 C2 C3 . . . . -56.4(2) ?
Se1 C1 C2 C3 . . . . 70.65(18) ?
C11 C1 C2 C7 . . . . -94.6(2) ?
C6 C1 C2 C7 . . . . 61.9(2) ?
Se1 C1 C2 C7 . . . . -171.00(13) ?
C1 C2 C3 C4 . . . . 58.6(2) ?
C7 C2 C3 C4 . . . . -59.2(2) ?
C2 C3 C4 C5 . . . . -60.0(2) ?
C2 C3 C4 C8 . . . . 60.6(2) ?
C3 C4 C5 C6 . . . . 59.6(2) ?
C8 C4 C5 C6 . . . . -60.5(2) ?
C11 C1 C6 C5 . . . . -147.69(19) ?
C2 C1 C6 C5 . . . . 56.0(2) ?
Se1 C1 C6 C5 . . . . -68.33(19) ?
C11 C1 C6 C9 . . . . 94.8(2) ?
C2 C1 C6 C9 . . . . -61.5(2) ?
Se1 C1 C6 C9 . . . . 174.16(13) ?
C4 C5 C6 C1 . . . . -58.0(2) ?
C4 C5 C6 C9 . . . . 59.2(2) ?
C1 C2 C7 C10 . . . . -60.6(2) ?
C3 C2 C7 C10 . . . . 59.0(2) ?
C3 C4 C8 C10 . . . . -60.4(2) ?
C5 C4 C8 C10 . . . . 59.4(2) ?
C1 C6 C9 C10 . . . . 60.1(2) ?
C5 C6 C9 C10 . . . . -59.1(2) ?
C4 C8 C10 C7 . . . . 60.2(2) ?
C4 C8 C10 C9 . . . . -59.0(2) ?
C2 C7 C10 C8 . . . . -60.0(2) ?
C2 C7 C10 C9 . . . . 60.0(2) ?
C6 C9 C10 C8 . . . . 59.8(2) ?
C6 C9 C10 C7 . . . . -59.9(2) ?
C6 C1 C11 C16 . . . . -0.9(3) ?
C2 C1 C11 C16 . . . . 152.84(19) ?
Se1 C1 C11 C16 . . . . -106.82(18) ?
C6 C1 C11 C12 . . . . -153.02(19) ?
C2 C1 C11 C12 . . . . 0.7(3) ?
Se1 C1 C11 C12 . . . . 101.04(18) ?
C6 C1 C11 Se1 . . . . 105.94(18) ?
C2 C1 C11 Se1 . . . . -100.34(18) ?
C1 C11 C12 C13 . . . . -148.83(19) ?
C16 C11 C12 C13 . . . . 56.0(2) ?
Se1 C11 C12 C13 . . . . -71.24(18) ?
C1 C11 C12 C17 . . . . 92.6(2) ?
C16 C11 C12 C17 . . . . -62.6(2) ?
Se1 C11 C12 C17 . . . . 170.17(13) ?
C11 C12 C13 C14 . . . . -58.5(2) ?
C17 C12 C13 C14 . . . . 59.0(2) ?
C12 C13 C14 C18 . . . . -60.0(2) ?
C12 C13 C14 C15 . . . . 60.1(2) ?
C13 C14 C15 C16 . . . . -60.1(2) ?
C18 C14 C15 C16 . . . . 59.9(2) ?
C1 C11 C16 C15 . . . . 149.32(18) ?
C12 C11 C16 C15 . . . . -55.8(2) ?
Se1 C11 C16 C15 . . . . 68.58(19) ?
C1 C11 C16 C19 . . . . -92.2(2) ?
C12 C11 C16 C19 . . . . 62.7(2) ?
Se1 C11 C16 C19 . . . . -172.95(13) ?
C14 C15 C16 C11 . . . . 58.3(2) ?
C14 C15 C16 C19 . . . . -59.6(2) ?
C11 C12 C17 C20 . . . . 60.8(2) ?
C13 C12 C17 C20 . . . . -59.0(2) ?
C13 C14 C18 C20 . . . . 60.3(2) ?
C15 C14 C18 C20 . . . . -59.3(2) ?
C11 C16 C19 C20 . . . . -60.4(2) ?
C15 C16 C19 C20 . . . . 59.4(2) ?
C14 C18 C20 C17 . . . . -60.2(2) ?
C14 C18 C20 C19 . . . . 59.6(2) ?
C12 C17 C20 C18 . . . . 59.9(2) ?
C12 C17 C20 C19 . . . . -60.4(2) ?
C16 C19 C20 C18 . . . . -60.0(2) ?
C16 C19 C20 C17 . . . . 59.8(2) ?
Se1 C21 C22 C23 . . . . 86.0(2) ?
Se1 C21 C22 C27 . . . . -95.4(2) ?
C27 C22 C23 C24 . . . . -0.2(3) ?
C21 C22 C23 C24 . . . . 178.3(2) ?
C22 C23 C24 C25 . . . . 0.2(3) ?
C23 C24 C25 C26 . . . . -0.2(4) ?
C24 C25 C26 C27 . . . . 0.2(4) ?
C25 C26 C27 C22 . . . . -0.3(4) ?
C23 C22 C27 C26 . . . . 0.2(3) ?
C21 C22 C27 C26 . . . . -178.3(2) ?
C41 B1 C31 C36 . . . . -141.56(19) ?
C51 B1 C31 C36 . . . . 98.2(2) ?
C61 B1 C31 C36 . . . . -25.0(3) ?
C41 B1 C31 C32 . . . . 44.2(3) ?
C51 B1 C31 C32 . . . . -76.1(2) ?
C61 B1 C31 C32 . . . . 160.73(18) ?
C36 C31 C32 C33 . . . . 0.8(3) ?
B1 C31 C32 C33 . . . . 175.46(19) ?
C31 C32 C33 C34 . . . . 0.5(3) ?
C31 C32 C33 C37 . . . . 178.5(2) ?
C32 C33 C34 C35 . . . . -0.8(3) ?
C37 C33 C34 C35 . . . . -178.8(2) ?
C33 C34 C35 C36 . . . . -0.2(3) ?
C33 C34 C35 C38 . . . . 178.8(2) ?
C34 C35 C36 C31 . . . . 1.5(3) ?
C38 C35 C36 C31 . . . . -177.5(2) ?
C32 C31 C36 C35 . . . . -1.8(3) ?
B1 C31 C36 C35 . . . . -176.34(19) ?
C34 C33 C37 F1 . . . . -164.3(2) ?
C32 C33 C37 F1 . . . . 17.7(3) ?
C34 C33 C37 F2 . . . . 73.1(3) ?
C32 C33 C37 F2 . . . . -104.9(2) ?
C34 C33 C37 F3 . . . . -45.1(3) ?
C32 C33 C37 F3 . . . . 136.9(2) ?
C34 C35 C38 F4 . . . . -7.3(3) ?
C36 C35 C38 F4 . . . . 171.7(2) ?
C34 C35 C38 F6 . . . . 115.8(2) ?
C36 C35 C38 F6 . . . . -65.2(3) ?
C34 C35 C38 F5 . . . . -127.0(2) ?
C36 C35 C38 F5 . . . . 52.0(3) ?
C51 B1 C41 C42 . . . . 140.91(18) ?
C31 B1 C41 C42 . . . . 25.8(3) ?
C61 B1 C41 C42 . . . . -94.7(2) ?
C51 B1 C41 C46 . . . . -46.0(2) ?
C31 B1 C41 C46 . . . . -161.03(17) ?
C61 B1 C41 C46 . . . . 78.4(2) ?
C46 C41 C42 C43 . . . . 2.0(3) ?
B1 C41 C42 C43 . . . . 175.47(18) ?
C41 C42 C43 C44 . . . . -1.0(3) ?
C41 C42 C43 C47 . . . . 179.79(19) ?
C42 C43 C44 C45 . . . . -1.0(3) ?
C47 C43 C44 C45 . . . . 178.19(19) ?
C43 C44 C45 C46 . . . . 1.9(3) ?
C43 C44 C45 C48 . . . . -173.41(18) ?
C44 C45 C46 C41 . . . . -0.9(3) ?
C48 C45 C46 C41 . . . . 174.43(18) ?
C42 C41 C46 C45 . . . . -1.1(3) ?
B1 C41 C46 C45 . . . . -174.63(18) ?
C44 C43 C47 F9 . . . . -3.1(3) ?
C42 C43 C47 F9 . . . . 176.13(19) ?
C44 C43 C47 F7 . . . . 117.1(2) ?
C42 C43 C47 F7 . . . . -63.7(3) ?
C44 C43 C47 F8 . . . . -123.4(2) ?
C42 C43 C47 F8 . . . . 55.8(3) ?
C44 C45 C48 F12 . . . . -149.82(19) ?
C46 C45 C48 F12 . . . . 34.8(3) ?
C44 C45 C48 F10 . . . . -28.4(3) ?
C46 C45 C48 F10 . . . . 156.24(18) ?
C44 C45 C48 F11 . . . . 91.1(2) ?
C46 C45 C48 F11 . . . . -84.3(2) ?
C41 B1 C51 C52 . . . . -34.1(2) ?
C31 B1 C51 C52 . . . . 86.5(2) ?
C61 B1 C51 C52 . . . . -152.59(18) ?
C41 B1 C51 C56 . . . . 155.59(17) ?
C31 B1 C51 C56 . . . . -83.8(2) ?
C61 B1 C51 C56 . . . . 37.1(3) ?
C56 C51 C52 C53 . . . . 0.9(3) ?
B1 C51 C52 C53 . . . . -169.99(18) ?
C51 C52 C53 C54 . . . . -0.9(3) ?
C51 C52 C53 C57 . . . . -177.86(18) ?
C52 C53 C54 C55 . . . . 0.1(3) ?
C57 C53 C54 C55 . . . . 177.11(19) ?
C53 C54 C55 C56 . . . . 0.7(3) ?
C53 C54 C55 C58 . . . . -178.29(19) ?
C54 C55 C56 C51 . . . . -0.6(3) ?
C58 C55 C56 C51 . . . . 178.29(19) ?
C52 C51 C56 C55 . . . . -0.1(3) ?
B1 C51 C56 C55 . . . . 170.69(18) ?
C54 C53 C57 F13 . . . . 160.6(2) ?
C52 C53 C57 F13 . . . . -22.4(3) ?
C54 C53 C57 F15 . . . . 40.2(3) ?
C52 C53 C57 F15 . . . . -142.7(2) ?
C54 C53 C57 F14 . . . . -79.0(3) ?
C52 C53 C57 F14 . . . . 98.1(3) ?
C54 C55 C58 F17 . . . . 70.0(3) ?
C56 C55 C58 F17 . . . . -109.0(2) ?
C54 C55 C58 F16 . . . . -48.9(3) ?
C56 C55 C58 F16 . . . . 132.2(2) ?
C54 C55 C58 F18 . . . . -168.87(19) ?
C56 C55 C58 F18 . . . . 12.2(3) ?
C41 B1 C61 C62 . . . . -96.8(2) ?
C51 B1 C61 C62 . . . . 25.7(3) ?
C31 B1 C61 C62 . . . . 142.01(19) ?
C41 B1 C61 C66 . . . . 78.3(2) ?
C51 B1 C61 C66 . . . . -159.22(17) ?
C31 B1 C61 C66 . . . . -42.9(2) ?
C66 C61 C62 C63 . . . . 1.8(3) ?
B1 C61 C62 C63 . . . . 177.02(18) ?
C61 C62 C63 C64 . . . . 0.8(3) ?
C61 C62 C63 C67 . . . . -178.50(18) ?
C62 C63 C64 C65 . . . . -2.3(3) ?
C67 C63 C64 C65 . . . . 176.94(18) ?
C63 C64 C65 C66 . . . . 1.3(3) ?
C63 C64 C65 C68 . . . . 179.35(18) ?
C64 C65 C66 C61 . . . . 1.3(3) ?
C68 C65 C66 C61 . . . . -176.71(18) ?
C62 C61 C66 C65 . . . . -2.8(3) ?
B1 C61 C66 C65 . . . . -178.26(18) ?
C64 C63 C67 F21 . . . . 8.7(3) ?
C62 C63 C67 F21 . . . . -171.99(18) ?
C64 C63 C67 F20 . . . . 130.37(19) ?
C62 C63 C67 F20 . . . . -50.4(3) ?
C64 C63 C67 F19 . . . . -111.4(2) ?
C62 C63 C67 F19 . . . . 67.8(2) ?
C66 C65 C68 F24 . . . . -29.2(3) ?
C64 C65 C68 F24 . . . . 152.68(19) ?
C66 C65 C68 F23 . . . . 91.0(2) ?
C64 C65 C68 F23 . . . . -87.1(2) ?
C66 C65 C68 F22 . . . . -149.53(19) ?
C64 C65 C68 F22 . . . . 32.4(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_stu9343
_database_code_depnum_ccdc_archive 'CCDC 1881559'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H49 B F24 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         1267.72

_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                   12.6757(5)
_cell_length_b                   13.1647(5)
_cell_length_c                   16.7688(6)
_cell_angle_alpha                84.7820(10)
_cell_angle_beta                 73.3120(10)
_cell_angle_gamma                82.5740(10)
_cell_volume                     2653.63(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.3910
_cell_measurement_theta_max      70.4205
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.137
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280

_exptl_absorpt_coefficient_mu    2.077
_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  0.67
_exptl_absorpt_correction_T_max  0.76

_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 10.4167

_diffrn_reflns_number            41540
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         70.41
_diffrn_reflns_theta_full        70.41
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_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             9959
_reflns_number_gt                9411
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0919
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.190
_refine_ls_number_reflns         9959
_refine_ls_number_parameters     872
_refine_ls_number_restraints     376
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+2.9771P] 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         0.765
_refine_diff_density_min         -0.504
_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'
Se Se -0.7943 1.1372 '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
Se Se1 0.59898(2) 0.80775(2) 0.28432(2) 0.01785(7) Uani d . . . 1.0 . .
B B1 0.11959(17) 0.26730(16) 0.29685(13) 0.0153(4) Uani d . . . 1.0 . .
C C1 0.70239(15) 0.75218(14) 0.17423(11) 0.0160(4) Uani d . . . 1.0 . .
C C2 0.81891(15) 0.72133(15) 0.18429(12) 0.0197(4) Uani d . . . 1.0 . .
H H2 0.8149 0.6759 0.236 0.024 Uiso calc U . R 1.0 . .
C C3 0.87578(17) 0.81644(16) 0.18754(14) 0.0246(4) Uani d . . . 1.0 . .
H H3A 0.8334 0.8548 0.237 0.029 Uiso calc U . R 1.0 . .
H H3B 0.9514 0.7949 0.1928 0.029 Uiso calc U . R 1.0 . .
C C4 0.88241(16) 0.88626(15) 0.10818(14) 0.0252(4) Uani d . . . 1.0 . .
H H4 0.9187 0.9483 0.1113 0.03 Uiso calc U . R 1.0 . .
C C5 0.76445(16) 0.91915(15) 0.10196(13) 0.0228(4) Uani d . . . 1.0 . .
H H5A 0.7671 0.9652 0.0515 0.027 Uiso calc U . R 1.0 . .
H H5B 0.7215 0.9575 0.1512 0.027 Uiso calc U . R 1.0 . .
C C6 0.70679(15) 0.82477(14) 0.09756(12) 0.0181(4) Uani d . . . 1.0 . .
H H6 0.6302 0.8468 0.0928 0.022 Uiso calc U . R 1.0 . .
C C7 0.77603(16) 0.76552(16) 0.02051(12) 0.0222(4) Uani d . . . 1.0 . .
H H7A 0.7403 0.7041 0.0169 0.027 Uiso calc U . R 1.0 . .
H H7B 0.7793 0.8099 -0.0309 0.027 Uiso calc U . R 1.0 . .
C C8 0.88723(16) 0.66291(15) 0.10651(13) 0.0226(4) Uani d . . . 1.0 . .
H H8A 0.9629 0.6403 0.1113 0.027 Uiso calc U . R 1.0 . .
H H8B 0.8519 0.6012 0.1032 0.027 Uiso calc U . R 1.0 . .
C C9 0.94970(17) 0.82785(16) 0.03180(14) 0.0271(4) Uani d . . . 1.0 . .
H H9A 1.026 0.8069 0.0357 0.033 Uiso calc U . R 1.0 . .
H H9B 0.954 0.8727 -0.0195 0.033 Uiso calc U . R 1.0 . .
C C10 0.89377(16) 0.73266(16) 0.02765(13) 0.0235(4) Uani d . . . 1.0 . .
H H10 0.9377 0.6943 -0.0222 0.028 Uiso calc U . R 1.0 . .
C C11 0.61096(15) 0.68667(14) 0.21048(11) 0.0159(4) Uani d . . . 1.0 . .
C C12 0.62692(16) 0.58606(14) 0.26106(12) 0.0192(4) Uani d . . . 1.0 . .
H H12 0.6894 0.5876 0.2861 0.023 Uiso calc U . R 1.0 . .
C C13 0.52014(17) 0.56785(15) 0.33000(12) 0.0220(4) Uani d . . . 1.0 . .
H H13A 0.5316 0.5021 0.3616 0.026 Uiso calc U . R 1.0 . .
H H13B 0.5016 0.6236 0.3692 0.026 Uiso calc U . R 1.0 . .
C C14 0.42411(17) 0.56487(16) 0.29182(12) 0.0236(4) Uani d . . . 1.0 . .
H H14 0.3549 0.5536 0.3372 0.028 Uiso calc U . R 1.0 . .
C C15 0.40736(16) 0.66773(16) 0.24405(13) 0.0228(4) Uani d . . . 1.0 . .
H H15A 0.3882 0.7238 0.283 0.027 Uiso calc U . R 1.0 . .
H H15B 0.3452 0.6673 0.2194 0.027 Uiso calc U . R 1.0 . .
C C16 0.51356(16) 0.68692(15) 0.17441(11) 0.0187(4) Uani d . . . 1.0 . .
H H16 0.5021 0.7538 0.143 0.022 Uiso calc U . R 1.0 . .
C C17 0.54221(18) 0.59794(16) 0.11478(12) 0.0247(4) Uani d . . . 1.0 . .
H H17A 0.4816 0.5969 0.0886 0.03 Uiso calc U . R 1.0 . .
H H17B 0.6109 0.6088 0.0699 0.03 Uiso calc U . R 1.0 . .
C C18 0.65373(18) 0.49800(15) 0.20101(13) 0.0248(4) Uani d . . . 1.0 . .
H H18A 0.7226 0.5082 0.1562 0.03 Uiso calc U . R 1.0 . .
H H18B 0.6658 0.4317 0.2318 0.03 Uiso calc U . R 1.0 . .
C C19 0.45178(19) 0.47773(16) 0.23206(13) 0.0276(4) Uani d . . . 1.0 . .
H H19A 0.39 0.4758 0.2073 0.033 Uiso calc U . R 1.0 . .
H H19B 0.4622 0.4111 0.2629 0.033 Uiso calc U . R 1.0 . .
C C20 0.55835(18) 0.49543(15) 0.16276(13) 0.0258(4) Uani d . . . 1.0 . .
H H20 0.5768 0.4386 0.1237 0.031 Uiso calc U . R 1.0 . .
C C21 0.49341(16) 0.91462(15) 0.25043(12) 0.0216(4) Uani d . . . 1.0 . .
H H21A 0.5335 0.9708 0.2167 0.026 Uiso calc U . R 1.0 . .
H H21B 0.4543 0.8851 0.2161 0.026 Uiso calc U . R 1.0 . .
C C22 0.41014(17) 0.95623(16) 0.32896(13) 0.0258(4) Uani d . . . 1.0 . .
H H22A 0.3646 0.901 0.3579 0.031 Uiso calc U . R 1.0 . .
H H22B 0.3599 1.0127 0.3121 0.031 Uiso calc U . R 1.0 . .
C C23 0.46115(19) 0.99606(18) 0.39060(14) 0.0323(5) Uani d . . . 1.0 . .
H H23A 0.4007 1.0217 0.4388 0.039 Uiso calc U . R 1.0 . .
H H23B 0.5059 0.9382 0.4116 0.039 Uiso calc U . R 1.0 . .
C C24 0.5340(3) 1.0813(2) 0.3539(2) 0.0543(8) Uani d . . . 1.0 . .
H H24A 0.5966 1.0556 0.3082 0.081 Uiso calc U . R 1.0 . .
H H24B 0.5618 1.1045 0.3972 0.081 Uiso calc U . R 1.0 . .
H H24C 0.4906 1.1389 0.3327 0.081 Uiso calc U . R 1.0 . .
C C31 0.12938(14) 0.38850(14) 0.26604(11) 0.0154(3) Uani d . . . 1.0 . .
C C32 0.08780(15) 0.46452(14) 0.32427(12) 0.0187(4) Uani d . . . 1.0 . .
H H32 0.0595 0.444 0.3815 0.022 Uiso calc U . R 1.0 . .
C C33 0.08666(16) 0.56831(15) 0.30115(12) 0.0194(4) Uani d . . . 1.0 . .
C C34 0.12812(15) 0.60222(14) 0.21833(12) 0.0178(4) Uani d . . . 1.0 . .
H H34 0.1292 0.6733 0.2026 0.021 Uiso calc U . R 1.0 . .
C C35 0.16762(15) 0.52926(14) 0.15961(11) 0.0161(4) Uani d . . . 1.0 . .
C C36 0.16707(14) 0.42434(14) 0.18298(11) 0.0158(4) Uani d . . . 1.0 . .
H H36 0.1932 0.3761 0.141 0.019 Uiso calc U . R 1.0 . .
C C37 0.0366(2) 0.64740(17) 0.36413(13) 0.0312(5) Uani d U . D 1.0 . .
F F1 0.1097(9) 0.7162(7) 0.3589(6) 0.0489(18) Uani d U P D 0.62(4) A 1
F F2 0.0070(11) 0.6124(11) 0.4430(5) 0.0403(19) Uani d U P D 0.62(4) A 1
F F3 -0.0518(9) 0.7047(10) 0.3488(5) 0.056(2) Uani d U P D 0.62(4) A 1
F F1A 0.0786(19) 0.7330(10) 0.3536(9) 0.061(4) Uani d U P D 0.38(4) A 2
F F2A -0.0725(9) 0.6681(19) 0.3670(13) 0.065(3) Uani d U P D 0.38(4) A 2
F F3A 0.033(2) 0.6069(15) 0.4406(8) 0.038(3) Uani d U P D 0.38(4) A 2
C C38 0.21509(17) 0.56095(15) 0.06990(12) 0.0210(4) Uani d . . . 1.0 . .
C C41 0.20051(15) 0.18791(14) 0.22973(11) 0.0154(3) Uani d . . . 1.0 . .
C C42 0.30863(15) 0.20803(14) 0.18558(11) 0.0152(3) Uani d . . . 1.0 . .
H H42 0.3337 0.2705 0.1931 0.018 Uiso calc U . R 1.0 . .
C C43 0.38020(15) 0.13930(14) 0.13126(11) 0.0157(4) Uani d . . . 1.0 . .
C C44 0.34774(15) 0.04590(14) 0.11988(11) 0.0172(4) Uani d . . . 1.0 . .
H H44 0.3961 -0.0007 0.0822 0.021 Uiso calc U . R 1.0 . .
C C45 0.24269(15) 0.02293(14) 0.16525(12) 0.0168(4) Uani d . . . 1.0 . .
C C46 0.17039(15) 0.09261(14) 0.21864(11) 0.0164(4) Uani d . . . 1.0 . .
H H46 0.0987 0.0749 0.2483 0.02 Uiso calc U . R 1.0 . .
C C47 0.49239(15) 0.16636(14) 0.08133(11) 0.0170(4) Uani d . . . 1.0 . .
C C48 0.20552(16) -0.07752(15) 0.15485(12) 0.0225(4) Uani d U . D 1.0 . .
F F10 0.1502(3) -0.0700(2) 0.0977(2) 0.0648(9) Uani d U P D 0.601(3) B 1
F F11 0.2863(5) -0.1488(5) 0.1274(5) 0.067(3) Uani d U P D 0.601(3) B 1
F F12 0.1302(4) -0.1119(3) 0.2206(2) 0.0437(13) Uani d U P D 0.601(3) B 1
F F10A 0.1502(3) -0.0700(2) 0.0977(2) 0.0648(9) Uani d U P D 0.184(3) B 2
F F11A 0.2944(15) -0.1515(16) 0.1313(13) 0.042(6) Uani d U P D 0.184(3) B 2
F F12A 0.1802(11) -0.1282(10) 0.2296(6) 0.036(3) Uani d U P D 0.184(3) B 2
F F10B 0.1005(6) -0.0853(8) 0.1873(9) 0.057(3) Uani d U P D 0.216(3) B 3
F F11B 0.2192(11) -0.0943(7) 0.0765(4) 0.052(3) Uani d U P D 0.216(3) B 3
F F12B 0.2664(9) -0.1538(6) 0.1790(8) 0.045(2) Uani d U P D 0.216(3) B 3
C C51 -0.01189(15) 0.25649(13) 0.31202(11) 0.0153(3) Uani d . . . 1.0 . .
C C52 -0.09058(16) 0.27525(15) 0.38856(12) 0.0201(4) Uani d . . . 1.0 . .
H H52 -0.066 0.2857 0.4353 0.024 Uiso calc U . R 1.0 . .
C C53 -0.20369(16) 0.27900(17) 0.39812(12) 0.0254(4) Uani d . . . 1.0 . .
C C54 -0.24386(16) 0.26242(15) 0.33223(13) 0.0224(4) Uani d . . . 1.0 . .
H H54 -0.3211 0.2643 0.3391 0.027 Uiso calc U . R 1.0 . .
C C55 -0.16783(15) 0.24312(14) 0.25634(12) 0.0180(4) Uani d . . . 1.0 . .
C C56 -0.05444(15) 0.24096(13) 0.24616(11) 0.0164(4) Uani d . . . 1.0 . .
H H56 -0.0044 0.2285 0.1928 0.02 Uiso calc U . R 1.0 . .
C C57 -0.28556(19) 0.3015(2) 0.47983(15) 0.0446(7) Uani d U . D 1.0 . .
F F13 -0.2428(2) 0.2976(6) 0.54159(17) 0.0664(18) Uani d U P D 0.629(11) C 1
F F14 -0.3576(7) 0.3808(6) 0.4786(6) 0.054(2) Uani d U P D 0.629(11) C 1
F F15 -0.3540(3) 0.2174(3) 0.5042(3) 0.0461(10) Uani d U P D 0.629(11) C 1
F F13A -0.2383(4) 0.3770(10) 0.5215(5) 0.069(3) Uani d U P D 0.371(11) C 2
F F14A -0.3656(8) 0.3769(9) 0.4677(9) 0.0248(19) Uani d U P D 0.371(11) C 2
F F15A -0.3227(8) 0.2410(7) 0.5306(5) 0.072(3) Uani d U P D 0.371(11) C 2
C C58 -0.20571(17) 0.22396(16) 0.18275(14) 0.0252(4) Uani d . . . 1.0 . .
C C61 0.15972(14) 0.23845(14) 0.38177(11) 0.0153(3) Uani d . . . 1.0 . .
C C62 0.23476(16) 0.29291(14) 0.40259(12) 0.0193(4) Uani d . . . 1.0 . .
H H62 0.2599 0.3516 0.3686 0.023 Uiso calc U . R 1.0 . .
C C63 0.27367(17) 0.26354(15) 0.47177(12) 0.0220(4) Uani d . . . 1.0 . .
C C64 0.24025(16) 0.17828(15) 0.52271(12) 0.0203(4) Uani d . . . 1.0 . .
H H64 0.2666 0.1588 0.5701 0.024 Uiso calc U . R 1.0 . .
C C65 0.16742(16) 0.12228(14) 0.50263(12) 0.0194(4) Uani d . . . 1.0 . .
C C66 0.12790(15) 0.15189(14) 0.43362(12) 0.0184(4) Uani d . . . 1.0 . .
H H66 0.0777 0.112 0.4214 0.022 Uiso calc U . R 1.0 . .
C C67 0.3522(2) 0.3249(2) 0.49263(16) 0.0431(6) Uani d U . D 1.0 . .
F F19 0.3905(4) 0.3931(3) 0.4415(2) 0.0723(17) Uani d U P D 0.652(5) D 1
F F20 0.4362(2) 0.2602(2) 0.5147(2) 0.0440(7) Uani d U P D 0.652(5) D 1
F F21 0.3022(3) 0.3681(2) 0.56934(17) 0.0589(10) Uani d U P D 0.652(5) D 1
F F19A 0.3179(5) 0.4298(4) 0.4857(4) 0.0649(19) Uani d U P D 0.348(5) D 2
F F20A 0.4522(4) 0.3269(4) 0.4191(3) 0.0477(14) Uani d U P D 0.348(5) D 2
F F21A 0.3844(8) 0.3033(6) 0.5526(4) 0.074(3) Uani d U P D 0.348(5) D 2
C C68 0.13032(19) 0.02877(17) 0.55595(14) 0.0291(5) Uani d . . . 1.0 . .
F F4 0.20385(13) 0.66222(9) 0.05404(8) 0.0391(3) Uani d . . . 1.0 . .
F F5 0.32372(10) 0.52944(11) 0.04273(8) 0.0353(3) Uani d . . . 1.0 . .
F F6 0.16798(12) 0.52041(11) 0.01968(7) 0.0361(3) Uani d . . . 1.0 . .
F F7 0.51770(12) 0.25355(14) 0.09952(12) 0.0623(6) Uani d . . . 1.0 . .
F F8 0.57339(11) 0.09537(13) 0.08907(12) 0.0625(6) Uani d . . . 1.0 . .
F F9 0.50165(12) 0.17567(15) 0.00009(8) 0.0506(4) Uani d . . . 1.0 . .
F F16 -0.16776(11) 0.28801(11) 0.11697(8) 0.0371(3) Uani d . . . 1.0 . .
F F17 -0.16975(14) 0.12929(11) 0.15625(11) 0.0515(4) Uani d . . . 1.0 . .
F F18 -0.31620(10) 0.23525(11) 0.19850(9) 0.0352(3) Uani d . . . 1.0 . .
F F22 0.19384(17) -0.00449(14) 0.60590(13) 0.0714(6) Uani d . . . 1.0 . .
F F23 0.02658(13) 0.04372(12) 0.60353(10) 0.0508(4) Uani d . . . 1.0 . .
F F24 0.13198(14) -0.05038(10) 0.51091(10) 0.0468(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
Se1 C21 . 1.9743(19) ?
Se1 C1 . 2.0662(18) ?
Se1 C11 . 2.0701(17) ?
B1 C51 . 1.635(3) ?
B1 C41 . 1.639(3) ?
B1 C31 . 1.641(3) ?
B1 C61 . 1.643(3) ?
C1 C11 . 1.488(3) ?
C1 C6 . 1.523(3) ?
C1 C2 . 1.533(2) ?
C2 C3 . 1.536(3) ?
C2 C8 . 1.551(3) ?
C2 H2 . 1.0 ?
C3 C4 . 1.535(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C9 . 1.530(3) ?
C4 C5 . 1.532(3) ?
C4 H4 . 1.0 ?
C5 C6 . 1.538(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.550(3) ?
C6 H6 . 1.0 ?
C7 C10 . 1.535(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C10 . 1.528(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.534(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10 . 1.0 ?
C11 C16 . 1.522(2) ?
C11 C12 . 1.530(3) ?
C12 C13 . 1.536(3) ?
C12 C18 . 1.545(3) ?
C12 H12 . 1.0 ?
C13 C14 . 1.536(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C19 . 1.532(3) ?
C14 C15 . 1.532(3) ?
C14 H14 . 1.0 ?
C15 C16 . 1.540(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.549(3) ?
C16 H16 . 1.0 ?
C17 C20 . 1.528(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C20 . 1.528(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.536(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20 . 1.0 ?
C21 C22 . 1.527(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.527(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.519(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C31 C36 . 1.395(3) ?
C31 C32 . 1.407(3) ?
C32 C33 . 1.385(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.390(3) ?
C33 C37 . 1.499(3) ?
C34 C35 . 1.381(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.401(3) ?
C35 C38 . 1.493(3) ?
C36 H36 . 0.95 ?
C37 F1A . 1.284(10) ?
C37 F2 . 1.324(8) ?
C37 F3A . 1.335(10) ?
C37 F3 . 1.341(5) ?
C37 F1 . 1.358(6) ?
C37 F2A . 1.362(9) ?
C38 F4 . 1.333(2) ?
C38 F5 . 1.343(2) ?
C38 F6 . 1.343(2) ?
C41 C46 . 1.401(3) ?
C41 C42 . 1.404(3) ?
C42 C43 . 1.391(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.391(3) ?
C43 C47 . 1.498(2) ?
C44 C45 . 1.387(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.394(3) ?
C45 C48 . 1.500(3) ?
C46 H46 . 0.95 ?
C47 F7 . 1.315(2) ?
C47 F8 . 1.323(2) ?
C47 F9 . 1.329(2) ?
C48 F12B . 1.293(8) ?
C48 F10B . 1.299(8) ?
C48 F11 . 1.304(5) ?
C48 F11B . 1.311(7) ?
C48 F12 . 1.322(4) ?
C48 F10A . 1.330(3) ?
C48 F10 . 1.330(3) ?
C48 F12A . 1.338(9) ?
C48 F11A . 1.380(12) ?
C51 C52 . 1.401(3) ?
C51 C56 . 1.401(3) ?
C52 C53 . 1.391(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.387(3) ?
C53 C57 . 1.490(3) ?
C54 C55 . 1.380(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.395(3) ?
C55 C58 . 1.498(3) ?
C56 H56 . 0.95 ?
C57 F15A . 1.150(7) ?
C57 F13 . 1.294(4) ?
C57 F14 . 1.299(7) ?
C57 F14A . 1.371(8) ?
C57 F15 . 1.451(4) ?
C57 F13A . 1.535(7) ?
C58 F16 . 1.338(3) ?
C58 F18 . 1.340(2) ?
C58 F17 . 1.340(2) ?
C61 C62 . 1.398(3) ?
C61 C66 . 1.398(3) ?
C62 C63 . 1.392(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.382(3) ?
C63 C67 . 1.492(3) ?
C64 C65 . 1.382(3) ?
C64 H64 . 0.95 ?
C65 C66 . 1.394(3) ?
C65 C68 . 1.498(3) ?
C66 H66 . 0.95 ?
C67 F21A . 1.188(5) ?
C67 F19 . 1.229(3) ?
C67 F20 . 1.390(4) ?
C67 F21 . 1.397(4) ?
C67 F19A . 1.398(6) ?
C67 F20A . 1.494(5) ?
C68 F23 . 1.328(3) ?
C68 F22 . 1.331(3) ?
C68 F24 . 1.336(3) ?

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
C21 Se1 C1 . . 105.24(8) ?
C21 Se1 C11 . . 105.09(8) ?
C1 Se1 C11 . . 42.17(7) ?
C51 B1 C41 . . 112.76(15) ?
C51 B1 C31 . . 103.17(14) ?
C41 B1 C31 . . 113.46(15) ?
C51 B1 C61 . . 112.56(15) ?
C41 B1 C61 . . 103.85(14) ?
C31 B1 C61 . . 111.32(15) ?
C11 C1 C6 . . 122.82(15) ?
C11 C1 C2 . . 121.64(16) ?
C6 C1 C2 . . 110.66(15) ?
C11 C1 Se1 . . 69.05(10) ?
C6 C1 Se1 . . 114.72(12) ?
C2 C1 Se1 . . 109.37(12) ?
C1 C2 C3 . . 110.95(15) ?
C1 C2 C8 . . 107.24(15) ?
C3 C2 C8 . . 108.36(16) ?
C1 C2 H2 . . 110.1 ?
C3 C2 H2 . . 110.1 ?
C8 C2 H2 . . 110.1 ?
C4 C3 C2 . . 110.28(16) ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C9 C4 C5 . . 109.87(17) ?
C9 C4 C3 . . 109.70(17) ?
C5 C4 C3 . . 108.49(16) ?
C9 C4 H4 . . 109.6 ?
C5 C4 H4 . . 109.6 ?
C3 C4 H4 . . 109.6 ?
C4 C5 C6 . . 110.47(16) ?
C4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
C4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
C1 C6 C5 . . 110.62(16) ?
C1 C6 C7 . . 107.29(15) ?
C5 C6 C7 . . 108.58(15) ?
C1 C6 H6 . . 110.1 ?
C5 C6 H6 . . 110.1 ?
C7 C6 H6 . . 110.1 ?
C10 C7 C6 . . 109.96(16) ?
C10 C7 H7A . . 109.7 ?
C6 C7 H7A . . 109.7 ?
C10 C7 H7B . . 109.7 ?
C6 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
C10 C8 C2 . . 109.95(16) ?
C10 C8 H8A . . 109.7 ?
C2 C8 H8A . . 109.7 ?
C10 C8 H8B . . 109.7 ?
C2 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C4 C9 C10 . . 109.29(16) ?
C4 C9 H9A . . 109.8 ?
C10 C9 H9A . . 109.8 ?
C4 C9 H9B . . 109.8 ?
C10 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.3 ?
C8 C10 C9 . . 110.03(17) ?
C8 C10 C7 . . 108.94(16) ?
C9 C10 C7 . . 109.65(16) ?
C8 C10 H10 . . 109.4 ?
C9 C10 H10 . . 109.4 ?
C7 C10 H10 . . 109.4 ?
C1 C11 C16 . . 122.91(16) ?
C1 C11 C12 . . 122.19(16) ?
C16 C11 C12 . . 110.58(15) ?
C1 C11 Se1 . . 68.77(10) ?
C16 C11 Se1 . . 114.57(12) ?
C12 C11 Se1 . . 108.70(12) ?
C11 C12 C13 . . 110.67(15) ?
C11 C12 C18 . . 107.68(15) ?
C13 C12 C18 . . 108.41(16) ?
C11 C12 H12 . . 110.0 ?
C13 C12 H12 . . 110.0 ?
C18 C12 H12 . . 110.0 ?
C14 C13 C12 . . 110.23(16) ?
C14 C13 H13A . . 109.6 ?
C12 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C12 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C19 C14 C15 . . 109.72(17) ?
C19 C14 C13 . . 109.74(17) ?
C15 C14 C13 . . 108.57(16) ?
C19 C14 H14 . . 109.6 ?
C15 C14 H14 . . 109.6 ?
C13 C14 H14 . . 109.6 ?
C14 C15 C16 . . 110.33(16) ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C11 C16 C15 . . 110.70(15) ?
C11 C16 C17 . . 107.15(16) ?
C15 C16 C17 . . 108.63(16) ?
C11 C16 H16 . . 110.1 ?
C15 C16 H16 . . 110.1 ?
C17 C16 H16 . . 110.1 ?
C20 C17 C16 . . 110.23(16) ?
C20 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
C20 C17 H17B . . 109.6 ?
C16 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.1 ?
C20 C18 C12 . . 110.11(16) ?
C20 C18 H18A . . 109.6 ?
C12 C18 H18A . . 109.6 ?
C20 C18 H18B . . 109.6 ?
C12 C18 H18B . . 109.6 ?
H18A C18 H18B . . 108.2 ?
C14 C19 C20 . . 109.24(16) ?
C14 C19 H19A . . 109.8 ?
C20 C19 H19A . . 109.8 ?
C14 C19 H19B . . 109.8 ?
C20 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.3 ?
C18 C20 C17 . . 108.70(16) ?
C18 C20 C19 . . 109.76(17) ?
C17 C20 C19 . . 109.89(18) ?
C18 C20 H20 . . 109.5 ?
C17 C20 H20 . . 109.5 ?
C19 C20 H20 . . 109.5 ?
C22 C21 Se1 . . 108.46(13) ?
C22 C21 H21A . . 110.0 ?
Se1 C21 H21A . . 110.0 ?
C22 C21 H21B . . 110.0 ?
Se1 C21 H21B . . 110.0 ?
H21A C21 H21B . . 108.4 ?
C21 C22 C23 . . 115.01(17) ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C23 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C22 . . 114.0(2) ?
C24 C23 H23A . . 108.8 ?
C22 C23 H23A . . 108.8 ?
C24 C23 H23B . . 108.8 ?
C22 C23 H23B . . 108.8 ?
H23A C23 H23B . . 107.7 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C36 C31 C32 . . 115.66(16) ?
C36 C31 B1 . . 124.38(16) ?
C32 C31 B1 . . 119.65(16) ?
C33 C32 C31 . . 122.33(17) ?
C33 C32 H32 . . 118.8 ?
C31 C32 H32 . . 118.8 ?
C32 C33 C34 . . 120.99(17) ?
C32 C33 C37 . . 120.99(18) ?
C34 C33 C37 . . 117.97(17) ?
C35 C34 C33 . . 117.90(17) ?
C35 C34 H34 . . 121.0 ?
C33 C34 H34 . . 121.0 ?
C34 C35 C36 . . 120.99(17) ?
C34 C35 C38 . . 120.34(17) ?
C36 C35 C38 . . 118.65(16) ?
C31 C36 C35 . . 122.07(17) ?
C31 C36 H36 . . 119.0 ?
C35 C36 H36 . . 119.0 ?
F1A C37 F3A . . 108.8(11) ?
F2 C37 F3 . . 107.5(6) ?
F2 C37 F1 . . 106.3(7) ?
F3 C37 F1 . . 104.0(4) ?
F1A C37 F2A . . 108.1(7) ?
F3A C37 F2A . . 103.2(9) ?
F1A C37 C33 . . 118.3(7) ?
F2 C37 C33 . . 116.0(7) ?
F3A C37 C33 . . 110.1(9) ?
F3 C37 C33 . . 112.5(4) ?
F1 C37 C33 . . 109.7(4) ?
F2A C37 C33 . . 107.3(5) ?
F4 C38 F5 . . 106.72(16) ?
F4 C38 F6 . . 106.38(16) ?
F5 C38 F6 . . 105.48(16) ?
F4 C38 C35 . . 113.37(16) ?
F5 C38 C35 . . 111.93(16) ?
F6 C38 C35 . . 112.42(16) ?
C46 C41 C42 . . 116.10(16) ?
C46 C41 B1 . . 122.38(16) ?
C42 C41 B1 . . 121.27(16) ?
C43 C42 C41 . . 122.05(17) ?
C43 C42 H42 . . 119.0 ?
C41 C42 H42 . . 119.0 ?
C42 C43 C44 . . 120.85(17) ?
C42 C43 C47 . . 120.43(16) ?
C44 C43 C47 . . 118.67(16) ?
C45 C44 C43 . . 117.98(17) ?
C45 C44 H44 . . 121.0 ?
C43 C44 H44 . . 121.0 ?
C44 C45 C46 . . 121.08(17) ?
C44 C45 C48 . . 119.27(17) ?
C46 C45 C48 . . 119.63(17) ?
C45 C46 C41 . . 121.87(17) ?
C45 C46 H46 . . 119.1 ?
C41 C46 H46 . . 119.1 ?
F7 C47 F8 . . 106.73(18) ?
F7 C47 F9 . . 105.57(18) ?
F8 C47 F9 . . 104.79(17) ?
F7 C47 C43 . . 114.14(16) ?
F8 C47 C43 . . 113.03(16) ?
F9 C47 C43 . . 111.86(15) ?
F12B C48 F10B . . 112.0(7) ?
F12B C48 F11B . . 103.0(7) ?
F10B C48 F11B . . 102.1(7) ?
F11 C48 F12 . . 111.4(4) ?
F11 C48 F10 . . 102.8(4) ?
F12 C48 F10 . . 100.2(3) ?
F10A C48 F12A . . 127.4(6) ?
F10A C48 F11A . . 107.6(10) ?
F12A C48 F11A . . 87.2(10) ?
F12B C48 C45 . . 111.0(4) ?
F10B C48 C45 . . 115.2(5) ?
F11 C48 C45 . . 114.2(4) ?
F11B C48 C45 . . 112.5(4) ?
F12 C48 C45 . . 114.4(2) ?
F10A C48 C45 . . 112.32(18) ?
F10 C48 C45 . . 112.32(18) ?
F12A C48 C45 . . 107.9(6) ?
F11A C48 C45 . . 111.3(11) ?
C52 C51 C56 . . 115.73(17) ?
C52 C51 B1 . . 122.21(16) ?
C56 C51 B1 . . 121.57(16) ?
C53 C52 C51 . . 121.94(18) ?
C53 C52 H52 . . 119.0 ?
C51 C52 H52 . . 119.0 ?
C54 C53 C52 . . 121.32(18) ?
C54 C53 C57 . . 117.95(19) ?
C52 C53 C57 . . 120.74(19) ?
C55 C54 C53 . . 117.76(17) ?
C55 C54 H54 . . 121.1 ?
C53 C54 H54 . . 121.1 ?
C54 C55 C56 . . 121.08(17) ?
C54 C55 C58 . . 120.45(17) ?
C56 C55 C58 . . 118.47(17) ?
C55 C56 C51 . . 122.15(17) ?
C55 C56 H56 . . 118.9 ?
C51 C56 H56 . . 118.9 ?
F13 C57 F14 . . 113.3(5) ?
F15A C57 F14A . . 111.2(7) ?
F13 C57 F15 . . 101.1(3) ?
F14 C57 F15 . . 102.9(4) ?
F15A C57 C53 . . 125.4(5) ?
F13 C57 C53 . . 114.4(2) ?
F14 C57 C53 . . 115.4(5) ?
F14A C57 C53 . . 109.3(6) ?
F15 C57 C53 . . 107.8(3) ?
F15A C57 F13A . . 107.1(6) ?
F14A C57 F13A . . 90.3(6) ?
C53 C57 F13A . . 107.6(3) ?
F16 C58 F18 . . 106.11(17) ?
F16 C58 F17 . . 105.66(18) ?
F18 C58 F17 . . 107.15(17) ?
F16 C58 C55 . . 112.34(17) ?
F18 C58 C55 . . 112.95(17) ?
F17 C58 C55 . . 112.13(17) ?
C62 C61 C66 . . 116.01(17) ?
C62 C61 B1 . . 122.39(16) ?
C66 C61 B1 . . 121.36(16) ?
C63 C62 C61 . . 121.80(17) ?
C63 C62 H62 . . 119.1 ?
C61 C62 H62 . . 119.1 ?
C64 C63 C62 . . 121.23(18) ?
C64 C63 C67 . . 118.69(19) ?
C62 C63 C67 . . 120.07(18) ?
C65 C64 C63 . . 118.02(18) ?
C65 C64 H64 . . 121.0 ?
C63 C64 H64 . . 121.0 ?
C64 C65 C66 . . 120.83(17) ?
C64 C65 C68 . . 119.48(18) ?
C66 C65 C68 . . 119.69(17) ?
C65 C66 C61 . . 122.09(17) ?
C65 C66 H66 . . 119.0 ?
C61 C66 H66 . . 119.0 ?
F19 C67 F20 . . 110.9(3) ?
F19 C67 F21 . . 108.4(3) ?
F20 C67 F21 . . 98.6(3) ?
F21A C67 F19A . . 111.5(5) ?
F21A C67 C63 . . 121.5(3) ?
F19 C67 C63 . . 117.4(2) ?
F20 C67 C63 . . 110.2(2) ?
F21 C67 C63 . . 109.7(2) ?
F19A C67 C63 . . 110.6(3) ?
F21A C67 F20A . . 107.0(5) ?
F19A C67 F20A . . 95.3(4) ?
C63 C67 F20A . . 107.6(3) ?
F23 C68 F22 . . 107.5(2) ?
F23 C68 F24 . . 104.92(18) ?
F22 C68 F24 . . 105.93(19) ?
F23 C68 C65 . . 112.71(18) ?
F22 C68 C65 . . 112.78(18) ?
F24 C68 C65 . . 112.46(18) ?

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
C11 C1 C2 C3 . . . . -148.46(17) ?
C6 C1 C2 C3 . . . . 55.7(2) ?
Se1 C1 C2 C3 . . . . -71.67(17) ?
C11 C1 C2 C8 . . . . 93.4(2) ?
C6 C1 C2 C8 . . . . -62.50(19) ?
Se1 C1 C2 C8 . . . . 170.18(12) ?
C1 C2 C3 C4 . . . . -58.0(2) ?
C8 C2 C3 C4 . . . . 59.4(2) ?
C2 C3 C4 C9 . . . . -60.3(2) ?
C2 C3 C4 C5 . . . . 59.7(2) ?
C9 C4 C5 C6 . . . . 59.8(2) ?
C3 C4 C5 C6 . . . . -60.1(2) ?
C11 C1 C6 C5 . . . . 148.70(16) ?
C2 C1 C6 C5 . . . . -55.8(2) ?
Se1 C1 C6 C5 . . . . 68.57(17) ?
C11 C1 C6 C7 . . . . -93.03(19) ?
C2 C1 C6 C7 . . . . 62.52(19) ?
Se1 C1 C6 C7 . . . . -173.16(12) ?
C4 C5 C6 C1 . . . . 58.8(2) ?
C4 C5 C6 C7 . . . . -58.7(2) ?
C1 C6 C7 C10 . . . . -60.64(19) ?
C5 C6 C7 C10 . . . . 58.9(2) ?
C1 C2 C8 C10 . . . . 60.6(2) ?
C3 C2 C8 C10 . . . . -59.3(2) ?
C5 C4 C9 C10 . . . . -59.7(2) ?
C3 C4 C9 C10 . . . . 59.4(2) ?
C2 C8 C10 C9 . . . . 60.0(2) ?
C2 C8 C10 C7 . . . . -60.2(2) ?
C4 C9 C10 C8 . . . . -59.7(2) ?
C4 C9 C10 C7 . . . . 60.1(2) ?
C6 C7 C10 C8 . . . . 60.2(2) ?
C6 C7 C10 C9 . . . . -60.2(2) ?
C6 C1 C11 C16 . . . . -0.4(3) ?
C2 C1 C11 C16 . . . . -153.29(17) ?
Se1 C1 C11 C16 . . . . 106.26(16) ?
C6 C1 C11 C12 . . . . 154.06(17) ?
C2 C1 C11 C12 . . . . 1.1(3) ?
Se1 C1 C11 C12 . . . . -99.32(16) ?
C6 C1 C11 Se1 . . . . -106.61(16) ?
C2 C1 C11 Se1 . . . . 100.45(16) ?
C1 C11 C12 C13 . . . . 146.51(17) ?
C16 C11 C12 C13 . . . . -56.3(2) ?
Se1 C11 C12 C13 . . . . 70.31(17) ?
C1 C11 C12 C18 . . . . -95.2(2) ?
C16 C11 C12 C18 . . . . 62.05(19) ?
Se1 C11 C12 C18 . . . . -171.37(12) ?
C11 C12 C13 C14 . . . . 58.5(2) ?
C18 C12 C13 C14 . . . . -59.3(2) ?
C12 C13 C14 C19 . . . . 60.1(2) ?
C12 C13 C14 C15 . . . . -59.8(2) ?
C19 C14 C15 C16 . . . . -60.2(2) ?
C13 C14 C15 C16 . . . . 59.7(2) ?
C1 C11 C16 C15 . . . . -146.83(17) ?
C12 C11 C16 C15 . . . . 56.2(2) ?
Se1 C11 C16 C15 . . . . -67.10(18) ?
C1 C11 C16 C17 . . . . 94.87(19) ?
C12 C11 C16 C17 . . . . -62.15(19) ?
Se1 C11 C16 C17 . . . . 174.60(12) ?
C14 C15 C16 C11 . . . . -58.5(2) ?
C14 C15 C16 C17 . . . . 58.8(2) ?
C11 C16 C17 C20 . . . . 61.0(2) ?
C15 C16 C17 C20 . . . . -58.6(2) ?
C11 C12 C18 C20 . . . . -60.2(2) ?
C13 C12 C18 C20 . . . . 59.6(2) ?
C15 C14 C19 C20 . . . . 59.8(2) ?
C13 C14 C19 C20 . . . . -59.4(2) ?
C12 C18 C20 C17 . . . . 59.9(2) ?
C12 C18 C20 C19 . . . . -60.3(2) ?
C16 C17 C20 C18 . . . . -60.5(2) ?
C16 C17 C20 C19 . . . . 59.7(2) ?
C14 C19 C20 C18 . . . . 59.7(2) ?
C14 C19 C20 C17 . . . . -59.8(2) ?
Se1 C21 C22 C23 . . . . 54.9(2) ?
C21 C22 C23 C24 . . . . 58.0(3) ?
C51 B1 C31 C36 . . . . -99.55(19) ?
C41 B1 C31 C36 . . . . 22.8(2) ?
C61 B1 C31 C36 . . . . 139.50(17) ?
C51 B1 C31 C32 . . . . 73.8(2) ?
C41 B1 C31 C32 . . . . -163.85(16) ?
C61 B1 C31 C32 . . . . -47.1(2) ?
C36 C31 C32 C33 . . . . -1.5(3) ?
B1 C31 C32 C33 . . . . -175.42(17) ?
C31 C32 C33 C34 . . . . -0.6(3) ?
C31 C32 C33 C37 . . . . 176.89(19) ?
C32 C33 C34 C35 . . . . 1.8(3) ?
C37 C33 C34 C35 . . . . -175.84(18) ?
C33 C34 C35 C36 . . . . -0.7(3) ?
C33 C34 C35 C38 . . . . -178.86(17) ?
C32 C31 C36 C35 . . . . 2.5(3) ?
B1 C31 C36 C35 . . . . 176.13(16) ?
C34 C35 C36 C31 . . . . -1.5(3) ?
C38 C35 C36 C31 . . . . 176.68(17) ?
C32 C33 C37 F1A . . . . 147.9(13) ?
C34 C33 C37 F1A . . . . -34.5(13) ?
C32 C33 C37 F2 . . . . 8.1(7) ?
C34 C33 C37 F2 . . . . -174.3(7) ?
C32 C33 C37 F3A . . . . 22.0(12) ?
C34 C33 C37 F3A . . . . -160.4(11) ?
C32 C33 C37 F3 . . . . -116.1(8) ?
C34 C33 C37 F3 . . . . 61.5(8) ?
C32 C33 C37 F1 . . . . 128.6(6) ?
C34 C33 C37 F1 . . . . -53.8(6) ?
C32 C33 C37 F2A . . . . -89.6(13) ?
C34 C33 C37 F2A . . . . 88.0(13) ?
C34 C35 C38 F4 . . . . -6.5(3) ?
C36 C35 C38 F4 . . . . 175.34(17) ?
C34 C35 C38 F5 . . . . 114.31(19) ?
C36 C35 C38 F5 . . . . -63.9(2) ?
C34 C35 C38 F6 . . . . -127.18(19) ?
C36 C35 C38 F6 . . . . 54.6(2) ?
C51 B1 C41 C46 . . . . -29.4(2) ?
C31 B1 C41 C46 . . . . -146.23(17) ?
C61 B1 C41 C46 . . . . 92.75(19) ?
C51 B1 C41 C42 . . . . 156.61(16) ?
C31 B1 C41 C42 . . . . 39.8(2) ?
C61 B1 C41 C42 . . . . -81.25(19) ?
C46 C41 C42 C43 . . . . 2.6(3) ?
B1 C41 C42 C43 . . . . 176.98(16) ?
C41 C42 C43 C44 . . . . -1.4(3) ?
C41 C42 C43 C47 . . . . 176.20(16) ?
C42 C43 C44 C45 . . . . -1.0(3) ?
C47 C43 C44 C45 . . . . -178.64(16) ?
C43 C44 C45 C46 . . . . 2.0(3) ?
C43 C44 C45 C48 . . . . -179.56(16) ?
C44 C45 C46 C41 . . . . -0.8(3) ?
C48 C45 C46 C41 . . . . -179.17(17) ?
C42 C41 C46 C45 . . . . -1.5(3) ?
B1 C41 C46 C45 . . . . -175.83(16) ?
C42 C43 C47 F7 . . . . 5.6(3) ?
C44 C43 C47 F7 . . . . -176.68(18) ?
C42 C43 C47 F8 . . . . 127.9(2) ?
C44 C43 C47 F8 . . . . -54.5(2) ?
C42 C43 C47 F9 . . . . -114.1(2) ?
C44 C43 C47 F9 . . . . 63.5(2) ?
C44 C45 C48 F12B . . . . 63.4(7) ?
C46 C45 C48 F12B . . . . -118.2(7) ?
C44 C45 C48 F10B . . . . -168.0(8) ?
C46 C45 C48 F10B . . . . 10.4(8) ?
C44 C45 C48 F11 . . . . 23.1(5) ?
C46 C45 C48 F11 . . . . -158.4(5) ?
C44 C45 C48 F11B . . . . -51.4(7) ?
C46 C45 C48 F11B . . . . 127.0(7) ?
C44 C45 C48 F12 . . . . 153.2(3) ?
C46 C45 C48 F12 . . . . -28.4(4) ?
C44 C45 C48 F10A . . . . -93.4(3) ?
C46 C45 C48 F10A . . . . 85.0(3) ?
C44 C45 C48 F10 . . . . -93.4(3) ?
C46 C45 C48 F10 . . . . 85.0(3) ?
C44 C45 C48 F12A . . . . 121.3(7) ?
C46 C45 C48 F12A . . . . -60.2(7) ?
C44 C45 C48 F11A . . . . 27.3(10) ?
C46 C45 C48 F11A . . . . -154.3(9) ?
C41 B1 C51 C52 . . . . 148.81(17) ?
C31 B1 C51 C52 . . . . -88.4(2) ?
C61 B1 C51 C52 . . . . 31.7(2) ?
C41 B1 C51 C56 . . . . -39.6(2) ?
C31 B1 C51 C56 . . . . 83.16(19) ?
C61 B1 C51 C56 . . . . -156.74(16) ?
C56 C51 C52 C53 . . . . -0.5(3) ?
B1 C51 C52 C53 . . . . 171.50(18) ?
C51 C52 C53 C54 . . . . 1.2(3) ?
C51 C52 C53 C57 . . . . -178.6(2) ?
C52 C53 C54 C55 . . . . -0.7(3) ?
C57 C53 C54 C55 . . . . 179.1(2) ?
C53 C54 C55 C56 . . . . -0.4(3) ?
C53 C54 C55 C58 . . . . 179.65(18) ?
C54 C55 C56 C51 . . . . 1.0(3) ?
C58 C55 C56 C51 . . . . -178.99(17) ?
C52 C51 C56 C55 . . . . -0.6(3) ?
B1 C51 C56 C55 . . . . -172.63(16) ?
C54 C53 C57 F15A . . . . 87.1(9) ?
C52 C53 C57 F15A . . . . -93.2(9) ?
C54 C53 C57 F13 . . . . 168.1(4) ?
C52 C53 C57 F13 . . . . -12.1(5) ?
C54 C53 C57 F14 . . . . -57.8(5) ?
C52 C53 C57 F14 . . . . 122.0(5) ?
C54 C53 C57 F14A . . . . -49.1(6) ?
C52 C53 C57 F14A . . . . 130.7(6) ?
C54 C53 C57 F15 . . . . 56.5(3) ?
C52 C53 C57 F15 . . . . -123.7(3) ?
C54 C53 C57 F13A . . . . -145.7(5) ?
C52 C53 C57 F13A . . . . 34.0(5) ?
C54 C55 C58 F16 . . . . 124.5(2) ?
C56 C55 C58 F16 . . . . -55.5(2) ?
C54 C55 C58 F18 . . . . 4.5(3) ?
C56 C55 C58 F18 . . . . -175.49(17) ?
C54 C55 C58 F17 . . . . -116.7(2) ?
C56 C55 C58 F17 . . . . 63.3(2) ?
C51 B1 C61 C62 . . . . -141.07(17) ?
C41 B1 C61 C62 . . . . 96.65(19) ?
C31 B1 C61 C62 . . . . -25.8(2) ?
C51 B1 C61 C66 . . . . 44.7(2) ?
C41 B1 C61 C66 . . . . -77.6(2) ?
C31 B1 C61 C66 . . . . 159.96(16) ?
C66 C61 C62 C63 . . . . -1.2(3) ?
B1 C61 C62 C63 . . . . -175.68(17) ?
C61 C62 C63 C64 . . . . 0.5(3) ?
C61 C62 C63 C67 . . . . -178.9(2) ?
C62 C63 C64 C65 . . . . 0.5(3) ?
C67 C63 C64 C65 . . . . 179.9(2) ?
C63 C64 C65 C66 . . . . -0.8(3) ?
C63 C64 C65 C68 . . . . 179.38(19) ?
C64 C65 C66 C61 . . . . 0.2(3) ?
C68 C65 C66 C61 . . . . 179.97(18) ?
C62 C61 C66 C65 . . . . 0.8(3) ?
B1 C61 C66 C65 . . . . 175.40(17) ?
C64 C63 C67 F21A . . . . -1.6(7) ?
C62 C63 C67 F21A . . . . 177.9(7) ?
C64 C63 C67 F19 . . . . 171.9(4) ?
C62 C63 C67 F19 . . . . -8.6(5) ?
C64 C63 C67 F20 . . . . 43.7(3) ?
C62 C63 C67 F20 . . . . -136.9(2) ?
C64 C63 C67 F21 . . . . -63.8(3) ?
C62 C63 C67 F21 . . . . 115.6(3) ?
C64 C63 C67 F19A . . . . -135.1(4) ?
C62 C63 C67 F19A . . . . 44.3(4) ?
C64 C63 C67 F20A . . . . 122.1(3) ?
C62 C63 C67 F20A . . . . -58.5(4) ?
C64 C65 C68 F23 . . . . 106.1(2) ?
C66 C65 C68 F23 . . . . -73.7(3) ?
C64 C65 C68 F22 . . . . -15.8(3) ?
C66 C65 C68 F22 . . . . 164.4(2) ?
C64 C65 C68 F24 . . . . -135.5(2) ?
C66 C65 C68 F24 . . . . 44.7(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_stu9364
_database_code_depnum_ccdc_archive 'CCDC 1881561'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H47 B Cl2 F24 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         1325.73

_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                   20.0832(7)
_cell_length_b                   17.7513(6)
_cell_length_c                   17.4707(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.8110(10)
_cell_angle_gamma                90
_cell_volume                     5653.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      3.4753
_cell_measurement_theta_max      68.3978
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.091
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688

_exptl_absorpt_coefficient_mu    2.461
_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  0.70
_exptl_absorpt_correction_T_max  0.81

_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 10.4167

_diffrn_reflns_number            86233
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         68.45
_diffrn_reflns_theta_full        68.45
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_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 one dichloromethane molecule are 
disordered over two positions. Several restraints (SADI,
SAME, ISOR and SIMU) were used in order to improve 
refinement stability.
;

_reflns_number_total             10342
_reflns_number_gt                8966
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         10342
_refine_ls_number_parameters     850
_refine_ls_number_restraints     199
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+7.6290P] 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         0.824
_refine_diff_density_min         -0.591
_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'
S S 0.3331 0.5567 '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 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
S S1 0.22365(3) 0.17007(3) 0.39517(3) 0.02042(12) Uani d . . . 1.0 . .
C C1 0.16696(11) 0.13487(11) 0.45258(12) 0.0164(4) Uani d . . . 1.0 . .
C C2 0.10609(11) 0.19396(12) 0.43183(13) 0.0201(4) Uani d . . . 1.0 . .
H H2 0.1274 0.2457 0.4385 0.024 Uiso calc U . R 1.0 . .
C C3 0.04850(12) 0.18248(13) 0.34061(14) 0.0261(5) Uani d . . . 1.0 . .
H H3A 0.0093 0.2208 0.3269 0.031 Uiso calc U . R 1.0 . .
H H3B 0.0719 0.1891 0.3012 0.031 Uiso calc U . R 1.0 . .
C C4 0.01520(12) 0.10380(13) 0.33003(15) 0.0265(5) Uani d . . . 1.0 . .
H H4 -0.0225 0.0974 0.2707 0.032 Uiso calc U . R 1.0 . .
C C5 0.07639(12) 0.04548(13) 0.34835(14) 0.0243(5) Uani d . . . 1.0 . .
H H5A 0.0989 0.052 0.3081 0.029 Uiso calc U . R 1.0 . .
H H5B 0.0556 -0.006 0.3411 0.029 Uiso calc U . R 1.0 . .
C C6 0.13502(11) 0.05541(11) 0.43896(13) 0.0195(4) Uani d . . . 1.0 . .
H H6 0.1749 0.0172 0.4517 0.023 Uiso calc U . R 1.0 . .
C C7 0.09819(12) 0.04670(12) 0.50097(14) 0.0224(4) Uani d . . . 1.0 . .
H H7A 0.0782 -0.0049 0.4965 0.027 Uiso calc U . R 1.0 . .
H H7B 0.1354 0.0541 0.5595 0.027 Uiso calc U . R 1.0 . .
C C8 0.06880(12) 0.18325(12) 0.49220(14) 0.0237(5) Uani d . . . 1.0 . .
H H8A 0.1051 0.1907 0.5512 0.028 Uiso calc U . R 1.0 . .
H H8B 0.0293 0.221 0.4796 0.028 Uiso calc U . R 1.0 . .
C C9 -0.02079(12) 0.09270(14) 0.39056(15) 0.0290(5) Uani d . . . 1.0 . .
H H9A -0.0418 0.0414 0.3837 0.035 Uiso calc U . R 1.0 . .
H H9B -0.0611 0.1295 0.3777 0.035 Uiso calc U . R 1.0 . .
C C10 0.03656(12) 0.10367(13) 0.48156(14) 0.0246(5) Uani d . . . 1.0 . .
H H10 0.013 0.0963 0.5214 0.029 Uiso calc U . R 1.0 . .
C C11 0.24481(11) 0.15133(11) 0.51196(12) 0.0164(4) Uani d . . . 1.0 . .
C C12 0.30075(11) 0.08833(12) 0.55227(14) 0.0226(5) Uani d . . . 1.0 . .
H H12 0.2869 0.0423 0.5159 0.027 Uiso calc U . R 1.0 . .
C C13 0.30096(13) 0.07139(15) 0.63904(15) 0.0339(6) Uani d . . . 1.0 . .
H H13A 0.2516 0.0543 0.6313 0.041 Uiso calc U . R 1.0 . .
H H13B 0.3363 0.0305 0.6671 0.041 Uiso calc U . R 1.0 . .
C C14 0.32213(14) 0.14168(17) 0.69431(15) 0.0380(6) Uani d . . . 1.0 . .
H H14 0.3218 0.13 0.7501 0.046 Uiso calc U . R 1.0 . .
C C15 0.26664(13) 0.20374(16) 0.65079(15) 0.0352(6) Uani d . . . 1.0 . .
H H15A 0.2793 0.2493 0.6867 0.042 Uiso calc U . R 1.0 . .
H H15B 0.2171 0.187 0.6427 0.042 Uiso calc U . R 1.0 . .
C C16 0.26632(12) 0.22284(12) 0.56453(14) 0.0235(5) Uani d . . . 1.0 . .
H H16 0.2301 0.2638 0.5363 0.028 Uiso calc U . R 1.0 . .
C C17 0.34375(12) 0.24768(13) 0.57770(15) 0.0272(5) Uani d . . . 1.0 . .
H H17A 0.3442 0.259 0.5225 0.033 Uiso calc U . R 1.0 . .
H H17B 0.3575 0.2941 0.6123 0.033 Uiso calc U . R 1.0 . .
C C18 0.37821(12) 0.11503(13) 0.56683(15) 0.0269(5) Uani d . . . 1.0 . .
H H18A 0.4141 0.0744 0.5945 0.032 Uiso calc U . R 1.0 . .
H H18B 0.3794 0.1262 0.5119 0.032 Uiso calc U . R 1.0 . .
C C19 0.39906(14) 0.16821(17) 0.70762(16) 0.0383(6) Uani d . . . 1.0 . .
H H19A 0.4125 0.214 0.7432 0.046 Uiso calc U . R 1.0 . .
H H19B 0.4355 0.1285 0.7368 0.046 Uiso calc U . R 1.0 . .
C C20 0.39937(12) 0.18527(14) 0.62194(15) 0.0276(5) Uani d . . . 1.0 . .
H H20 0.4495 0.2021 0.6303 0.033 Uiso calc U . R 1.0 . .
C C21 0.26925(12) 0.10321(13) 0.35939(14) 0.0241(5) Uani d . . . 1.0 . .
C C22 0.32275(13) 0.13748(15) 0.33942(15) 0.0317(5) Uani d . . . 1.0 . .
H H22 0.3318 0.19 0.3484 0.038 Uiso calc U . R 1.0 . .
C C23 0.36159(14) 0.09600(17) 0.30741(16) 0.0390(7) Uani d . . . 1.0 . .
H H23 0.396 0.1195 0.2908 0.047 Uiso calc U . R 1.0 . .
C C24 0.35048(15) 0.01743(16) 0.29892(18) 0.0414(7) Uani d . . . 1.0 . .
H H24 0.3799 -0.0127 0.2803 0.05 Uiso calc U . R 1.0 . .
C C25 0.29584(13) -0.01637(14) 0.31799(15) 0.0297(5) Uani d . . . 1.0 . .
H H25 0.2873 -0.0691 0.3105 0.036 Uiso calc U . R 1.0 . .
C C26 0.25501(13) 0.02685(14) 0.34739(15) 0.0292(5) Uani d . . . 1.0 . .
H H26 0.2174 0.0046 0.3594 0.035 Uiso calc U . R 1.0 . .
B B1 0.73022(12) 0.38344(12) 0.65200(14) 0.0142(4) Uani d . . . 1.0 . .
C C31 0.79731(10) 0.43502(11) 0.65025(12) 0.0145(4) Uani d . . . 1.0 . .
C C32 0.84423(11) 0.41062(11) 0.61435(12) 0.0171(4) Uani d . . . 1.0 . .
H H32 0.8351 0.3634 0.5862 0.021 Uiso calc U . R 1.0 . .
C C33 0.90379(11) 0.45353(12) 0.61875(13) 0.0192(4) Uani d . . . 1.0 . .
C C34 0.91909(11) 0.52299(12) 0.65817(13) 0.0195(4) Uani d . . . 1.0 . .
H H34 0.9588 0.5528 0.6595 0.023 Uiso calc U . R 1.0 . .
C C35 0.87419(11) 0.54759(11) 0.69579(13) 0.0180(4) Uani d . . . 1.0 . .
C C36 0.81547(11) 0.50425(11) 0.69249(12) 0.0161(4) Uani d . . . 1.0 . .
H H36 0.7865 0.5222 0.7199 0.019 Uiso calc U . R 1.0 . .
C C37 0.95371(13) 0.42309(13) 0.58233(15) 0.0293(5) Uani d U . D 1.0 . .
F F1 0.9749(5) 0.3534(3) 0.6070(5) 0.0622(17) Uani d U P D 0.753(18) A 1
F F2 0.9199(3) 0.4193(3) 0.4977(2) 0.0486(11) Uani d U P D 0.753(18) A 1
F F3 1.0122(3) 0.4660(3) 0.5986(5) 0.0546(15) Uani d U P D 0.753(18) A 1
F F1A 0.9580(12) 0.3486(6) 0.5829(14) 0.044(4) Uani d U P D 0.247(18) A 2
F F2A 0.9412(12) 0.4425(13) 0.5062(9) 0.062(4) Uani d U P D 0.247(18) A 2
F F3A 1.0250(5) 0.4368(14) 0.6342(11) 0.053(4) Uani d U P D 0.247(18) A 2
C C38 0.88865(12) 0.62151(12) 0.74009(14) 0.0232(5) Uani d U . D 1.0 . .
F F4 0.95385(13) 0.65036(13) 0.75581(19) 0.0720(8) Uani d U P D 0.875(2) B 1
F F5 0.83987(14) 0.67337(11) 0.69805(16) 0.0790(9) Uani d U P D 0.875(2) B 1
F F6 0.88555(14) 0.61822(10) 0.81386(12) 0.0560(6) Uani d U P D 0.875(2) B 1
F F4A 0.9095(10) 0.6727(8) 0.7022(11) 0.0720(8) Uani d U P D 0.125(2) B 2
F F5A 0.8340(7) 0.6491(8) 0.7524(11) 0.0790(9) Uani d U P D 0.125(2) B 2
F F6A 0.9444(8) 0.6185(7) 0.8145(6) 0.0560(6) Uani d U P D 0.125(2) B 2
C C41 0.66260(10) 0.43578(11) 0.65056(12) 0.0140(4) Uani d . . . 1.0 . .
C C42 0.64320(10) 0.50326(11) 0.60476(12) 0.0151(4) Uani d . . . 1.0 . .
H H42 0.6736 0.5218 0.5795 0.018 Uiso calc U . R 1.0 . .
C C43 0.58105(11) 0.54411(11) 0.59503(12) 0.0162(4) Uani d . . . 1.0 . .
C C44 0.53457(11) 0.51902(11) 0.63019(12) 0.0168(4) Uani d . . . 1.0 . .
H H44 0.4921 0.5468 0.6236 0.02 Uiso calc U . R 1.0 . .
C C45 0.55230(10) 0.45206(11) 0.67519(12) 0.0155(4) Uani d . . . 1.0 . .
C C46 0.61463(10) 0.41142(11) 0.68526(12) 0.0152(4) Uani d . . . 1.0 . .
H H46 0.6251 0.3658 0.7165 0.018 Uiso calc U . R 1.0 . .
C C47 0.56561(11) 0.61721(12) 0.54810(13) 0.0201(4) Uani d . . . 1.0 . .
C C48 0.50464(11) 0.42408(12) 0.71582(13) 0.0208(4) Uani d . . . 1.0 . .
C C51 0.69088(10) 0.33027(11) 0.56804(12) 0.0153(4) Uani d . . . 1.0 . .
C C52 0.68404(10) 0.35112(11) 0.48794(12) 0.0163(4) Uani d . . . 1.0 . .
H H52 0.7067 0.3963 0.482 0.02 Uiso calc U . R 1.0 . .
C C53 0.64498(11) 0.30766(12) 0.41643(13) 0.0185(4) Uani d . . . 1.0 . .
C C54 0.60963(11) 0.24246(12) 0.42187(13) 0.0210(4) Uani d . . . 1.0 . .
H H54 0.583 0.2129 0.3732 0.025 Uiso calc U . R 1.0 . .
C C55 0.61404(11) 0.22130(12) 0.50060(14) 0.0217(4) Uani d . . . 1.0 . .
C C56 0.65401(11) 0.26396(11) 0.57182(13) 0.0180(4) Uani d . . . 1.0 . .
H H56 0.6565 0.2479 0.6248 0.022 Uiso calc U . R 1.0 . .
C C57 0.63905(12) 0.33345(12) 0.33233(13) 0.0215(4) Uani d . . . 1.0 . .
C C58 0.57431(15) 0.15229(15) 0.50659(15) 0.0355(6) Uani d . . . 1.0 . .
C C61 0.76908(10) 0.33203(11) 0.73739(12) 0.0147(4) Uani d . . . 1.0 . .
C C62 0.80635(11) 0.26553(11) 0.73539(13) 0.0167(4) Uani d . . . 1.0 . .
H H62 0.8058 0.2494 0.6833 0.02 Uiso calc U . R 1.0 . .
C C63 0.84401(11) 0.22259(11) 0.80732(13) 0.0187(4) Uani d . . . 1.0 . .
C C64 0.84593(11) 0.24363(11) 0.88466(13) 0.0186(4) Uani d . . . 1.0 . .
H H64 0.871 0.2138 0.9335 0.022 Uiso calc U . R 1.0 . .
C C65 0.81027(11) 0.30948(11) 0.88876(12) 0.0164(4) Uani d . . . 1.0 . .
C C66 0.77308(10) 0.35287(11) 0.81666(12) 0.0150(4) Uani d . . . 1.0 . .
H H66 0.7497 0.398 0.8214 0.018 Uiso calc U . R 1.0 . .
C C67 0.88223(13) 0.15157(12) 0.80233(14) 0.0251(5) Uani d . . . 1.0 . .
C C68 0.81496(11) 0.33408(11) 0.97280(13) 0.0196(4) Uani d . . . 1.0 . .
F F7 0.58230(7) 0.61558(7) 0.48154(8) 0.0269(3) Uani d . . . 1.0 . .
F F8 0.60490(9) 0.67426(7) 0.59619(9) 0.0405(4) Uani d . . . 1.0 . .
F F9 0.49494(8) 0.63720(8) 0.51778(10) 0.0390(4) Uani d . . . 1.0 . .
F F10 0.43565(7) 0.44944(8) 0.67819(9) 0.0309(3) Uani d . . . 1.0 . .
F F11 0.52987(8) 0.44499(10) 0.79709(8) 0.0424(4) Uani d . . . 1.0 . .
F F12 0.50000(7) 0.34885(7) 0.71597(9) 0.0322(3) Uani d . . . 1.0 . .
F F13 0.69911(7) 0.36865(10) 0.33641(9) 0.0394(4) Uani d . . . 1.0 . .
F F14 0.58378(7) 0.38228(8) 0.29525(9) 0.0358(3) Uani d . . . 1.0 . .
F F15 0.62709(11) 0.27712(9) 0.27736(9) 0.0515(5) Uani d . . . 1.0 . .
F F16 0.50452(11) 0.15233(13) 0.45090(13) 0.0843(8) Uani d . . . 1.0 . .
F F17 0.60252(13) 0.08919(9) 0.48925(12) 0.0675(6) Uani d . . . 1.0 . .
F F18 0.57506(9) 0.14146(9) 0.58242(9) 0.0428(4) Uani d . . . 1.0 . .
F F19 0.88250(11) 0.14018(10) 0.72705(10) 0.0604(6) Uani d . . . 1.0 . .
F F20 0.95278(7) 0.15024(7) 0.85910(10) 0.0344(3) Uani d . . . 1.0 . .
F F21 0.85197(8) 0.08998(7) 0.81875(10) 0.0399(4) Uani d . . . 1.0 . .
F F22 0.88098(8) 0.36307(9) 1.02217(8) 0.0394(4) Uani d . . . 1.0 . .
F F23 0.80477(8) 0.27773(7) 1.01746(8) 0.0310(3) Uani d . . . 1.0 . .
F F24 0.76621(9) 0.38749(9) 0.96759(8) 0.0411(4) Uani d . . . 1.0 . .
C C71 0.1922(9) 0.4373(8) 0.5948(12) 0.056(3) Uani d U P D 0.565(4) C 1
H H71A 0.1702 0.488 0.5894 0.067 Uiso calc U P R 0.565(4) C 1
H H71B 0.2167 0.4249 0.6556 0.067 Uiso calc U P R 0.565(4) C 1
Cl Cl1 0.2575(2) 0.4391(2) 0.5535(2) 0.0406(5) Uani d U P D 0.565(4) C 1
Cl Cl2 0.12260(8) 0.37150(7) 0.54403(12) 0.0490(6) Uani d U P D 0.565(4) C 1
C C71A 0.1916(13) 0.4418(10) 0.6043(16) 0.068(5) Uani d U P D 0.435(4) C 2
H H71C 0.2225 0.4651 0.6593 0.082 Uiso calc U P R 0.435(4) C 2
H H71D 0.1508 0.4769 0.5732 0.082 Uiso calc U P R 0.435(4) C 2
Cl Cl1A 0.2443(4) 0.4289(4) 0.5469(4) 0.093(2) Uani d U P D 0.435(4) C 2
Cl Cl2A 0.15553(15) 0.35802(17) 0.6217(3) 0.1010(15) Uani d U P D 0.435(4) C 2


_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
S1 C21 . 1.766(2) ?
S1 C1 . 1.911(2) ?
S1 C11 . 1.931(2) ?
C1 C11 . 1.498(3) ?
C1 C6 . 1.526(3) ?
C1 C2 . 1.534(3) ?
C2 C3 . 1.540(3) ?
C2 C8 . 1.540(3) ?
C2 H2 . 1.0 ?
C3 C4 . 1.526(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C9 . 1.524(3) ?
C4 C5 . 1.534(3) ?
C4 H4 . 1.0 ?
C5 C6 . 1.536(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.555(3) ?
C6 H6 . 1.0 ?
C7 C10 . 1.522(3) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C10 . 1.532(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.535(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10 . 1.0 ?
C11 C16 . 1.519(3) ?
C11 C12 . 1.531(3) ?
C12 C18 . 1.542(3) ?
C12 C13 . 1.544(3) ?
C12 H12 . 1.0 ?
C13 C14 . 1.525(4) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.524(4) ?
C14 C19 . 1.537(3) ?
C14 H14 . 1.0 ?
C15 C16 . 1.542(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.538(3) ?
C16 H16 . 1.0 ?
C17 C20 . 1.532(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C20 . 1.523(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.530(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20 . 1.0 ?
C21 C26 . 1.383(3) ?
C21 C22 . 1.400(3) ?
C22 C23 . 1.353(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.410(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.408(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.370(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
B1 C41 . 1.637(3) ?
B1 C31 . 1.640(3) ?
B1 C61 . 1.640(3) ?
B1 C51 . 1.641(3) ?
C31 C36 . 1.401(3) ?
C31 C32 . 1.402(3) ?
C32 C33 . 1.393(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.382(3) ?
C33 C37 . 1.496(3) ?
C34 C35 . 1.390(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.389(3) ?
C35 C38 . 1.489(3) ?
C36 H36 . 0.95 ?
C37 F2A . 1.292(10) ?
C37 F1 . 1.321(5) ?
C37 F1A . 1.325(12) ?
C37 F3 . 1.326(4) ?
C37 F2 . 1.345(4) ?
C37 F3A . 1.356(8) ?
C38 F4A . 1.293(12) ?
C38 F5A . 1.299(12) ?
C38 F6A . 1.314(11) ?
C38 F6 . 1.318(3) ?
C38 F5 . 1.320(3) ?
C38 F4 . 1.323(3) ?
C41 C42 . 1.402(3) ?
C41 C46 . 1.404(3) ?
C42 C43 . 1.391(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.389(3) ?
C43 C47 . 1.496(3) ?
C44 C45 . 1.387(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.391(3) ?
C45 C48 . 1.496(3) ?
C46 H46 . 0.95 ?
C47 F9 . 1.338(2) ?
C47 F7 . 1.339(2) ?
C47 F8 . 1.341(3) ?
C48 F10 . 1.338(2) ?
C48 F12 . 1.339(3) ?
C48 F11 . 1.344(3) ?
C51 C52 . 1.397(3) ?
C51 C56 . 1.407(3) ?
C52 C53 . 1.396(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.382(3) ?
C53 C57 . 1.495(3) ?
C54 C55 . 1.392(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.389(3) ?
C55 C58 . 1.489(3) ?
C56 H56 . 0.95 ?
C57 F13 . 1.334(3) ?
C57 F15 . 1.337(3) ?
C57 F14 . 1.342(2) ?
C58 F16 . 1.329(3) ?
C58 F18 . 1.333(3) ?
C58 F17 . 1.346(3) ?
C61 C66 . 1.403(3) ?
C61 C62 . 1.406(3) ?
C62 C63 . 1.391(3) ?
C62 H62 . 0.95 ?
C63 C64 . 1.387(3) ?
C63 C67 . 1.497(3) ?
C64 C65 . 1.388(3) ?
C64 H64 . 0.95 ?
C65 C66 . 1.396(3) ?
C65 C68 . 1.496(3) ?
C66 H66 . 0.95 ?
C67 F19 . 1.333(3) ?
C67 F21 . 1.339(3) ?
C67 F20 . 1.346(3) ?
C68 F23 . 1.336(2) ?
C68 F24 . 1.338(3) ?
C68 F22 . 1.344(2) ?
C71 Cl1 . 1.743(9) ?
C71 Cl2 . 1.751(11) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C71A Cl2A . 1.735(13) ?
C71A Cl1A . 1.754(13) ?
C71A H71C . 0.99 ?
C71A H71D . 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
C21 S1 C1 . . 118.54(10) ?
C21 S1 C11 . . 109.97(10) ?
C1 S1 C11 . . 45.91(8) ?
C11 C1 C6 . . 122.43(17) ?
C11 C1 C2 . . 121.79(17) ?
C6 C1 C2 . . 110.72(16) ?
C11 C1 S1 . . 67.74(10) ?
C6 C1 S1 . . 121.63(14) ?
C2 C1 S1 . . 104.10(13) ?
C1 C2 C3 . . 109.39(17) ?
C1 C2 C8 . . 108.78(17) ?
C3 C2 C8 . . 108.81(17) ?
C1 C2 H2 . . 109.9 ?
C3 C2 H2 . . 109.9 ?
C8 C2 H2 . . 109.9 ?
C4 C3 C2 . . 110.31(18) ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C9 C4 C3 . . 110.23(19) ?
C9 C4 C5 . . 109.85(19) ?
C3 C4 C5 . . 108.69(18) ?
C9 C4 H4 . . 109.4 ?
C3 C4 H4 . . 109.4 ?
C5 C4 H4 . . 109.4 ?
C4 C5 C6 . . 109.76(18) ?
C4 C5 H5A . . 109.7 ?
C6 C5 H5A . . 109.7 ?
C4 C5 H5B . . 109.7 ?
C6 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
C1 C6 C5 . . 110.91(17) ?
C1 C6 C7 . . 105.96(16) ?
C5 C6 C7 . . 108.88(17) ?
C1 C6 H6 . . 110.3 ?
C5 C6 H6 . . 110.3 ?
C7 C6 H6 . . 110.3 ?
C10 C7 C6 . . 111.03(17) ?
C10 C7 H7A . . 109.4 ?
C6 C7 H7A . . 109.4 ?
C10 C7 H7B . . 109.4 ?
C6 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C10 C8 C2 . . 109.44(17) ?
C10 C8 H8A . . 109.8 ?
C2 C8 H8A . . 109.8 ?
C10 C8 H8B . . 109.8 ?
C2 C8 H8B . . 109.8 ?
H8A C8 H8B . . 108.2 ?
C4 C9 C10 . . 109.52(18) ?
C4 C9 H9A . . 109.8 ?
C10 C9 H9A . . 109.8 ?
C4 C9 H9B . . 109.8 ?
C10 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
C7 C10 C8 . . 108.83(17) ?
C7 C10 C9 . . 109.46(18) ?
C8 C10 C9 . . 109.75(19) ?
C7 C10 H10 . . 109.6 ?
C8 C10 H10 . . 109.6 ?
C9 C10 H10 . . 109.6 ?
C1 C11 C16 . . 122.07(17) ?
C1 C11 C12 . . 121.80(17) ?
C16 C11 C12 . . 111.38(17) ?
C1 C11 S1 . . 66.35(10) ?
C16 C11 S1 . . 112.06(14) ?
C12 C11 S1 . . 113.92(14) ?
C11 C12 C18 . . 110.25(17) ?
C11 C12 C13 . . 107.04(18) ?
C18 C12 C13 . . 108.12(18) ?
C11 C12 H12 . . 110.5 ?
C18 C12 H12 . . 110.5 ?
C13 C12 H12 . . 110.5 ?
C14 C13 C12 . . 110.34(19) ?
C14 C13 H13A . . 109.6 ?
C12 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C12 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C15 C14 C13 . . 108.93(19) ?
C15 C14 C19 . . 109.4(2) ?
C13 C14 C19 . . 110.0(2) ?
C15 C14 H14 . . 109.5 ?
C13 C14 H14 . . 109.5 ?
C19 C14 H14 . . 109.5 ?
C14 C15 C16 . . 110.4(2) ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C11 C16 C17 . . 110.07(18) ?
C11 C16 C15 . . 106.89(18) ?
C17 C16 C15 . . 109.12(19) ?
C11 C16 H16 . . 110.2 ?
C17 C16 H16 . . 110.2 ?
C15 C16 H16 . . 110.2 ?
C20 C17 C16 . . 110.21(18) ?
C20 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
C20 C17 H17B . . 109.6 ?
C16 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.1 ?
C20 C18 C12 . . 110.53(19) ?
C20 C18 H18A . . 109.5 ?
C12 C18 H18A . . 109.5 ?
C20 C18 H18B . . 109.5 ?
C12 C18 H18B . . 109.5 ?
H18A C18 H18B . . 108.1 ?
C20 C19 C14 . . 109.22(19) ?
C20 C19 H19A . . 109.8 ?
C14 C19 H19A . . 109.8 ?
C20 C19 H19B . . 109.8 ?
C14 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.3 ?
C18 C20 C19 . . 110.0(2) ?
C18 C20 C17 . . 108.79(18) ?
C19 C20 C17 . . 109.6(2) ?
C18 C20 H20 . . 109.5 ?
C19 C20 H20 . . 109.5 ?
C17 C20 H20 . . 109.5 ?
C26 C21 C22 . . 121.3(2) ?
C26 C21 S1 . . 127.41(18) ?
C22 C21 S1 . . 111.24(18) ?
C23 C22 C21 . . 120.2(2) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.3(2) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C25 C24 C23 . . 120.1(2) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C26 C25 C24 . . 119.9(2) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C21 . . 119.2(2) ?
C25 C26 H26 . . 120.4 ?
C21 C26 H26 . . 120.4 ?
C41 B1 C31 . . 111.45(16) ?
C41 B1 C61 . . 113.88(16) ?
C31 B1 C61 . . 104.27(15) ?
C41 B1 C51 . . 103.15(15) ?
C31 B1 C51 . . 113.30(16) ?
C61 B1 C51 . . 111.09(16) ?
C36 C31 C32 . . 115.57(18) ?
C36 C31 B1 . . 120.95(17) ?
C32 C31 B1 . . 123.21(17) ?
C33 C32 C31 . . 121.96(19) ?
C33 C32 H32 . . 119.0 ?
C31 C32 H32 . . 119.0 ?
C34 C33 C32 . . 121.44(19) ?
C34 C33 C37 . . 119.05(19) ?
C32 C33 C37 . . 119.49(19) ?
C33 C34 C35 . . 117.58(19) ?
C33 C34 H34 . . 121.2 ?
C35 C34 H34 . . 121.2 ?
C36 C35 C34 . . 120.94(19) ?
C36 C35 C38 . . 119.13(18) ?
C34 C35 C38 . . 119.93(18) ?
C35 C36 C31 . . 122.46(18) ?
C35 C36 H36 . . 118.8 ?
C31 C36 H36 . . 118.8 ?
F2A C37 F1A . . 104.9(12) ?
F1 C37 F3 . . 109.5(4) ?
F1 C37 F2 . . 105.0(4) ?
F3 C37 F2 . . 104.9(3) ?
F2A C37 F3A . . 109.5(7) ?
F1A C37 F3A . . 97.3(11) ?
F2A C37 C33 . . 117.8(7) ?
F1 C37 C33 . . 112.4(4) ?
F1A C37 C33 . . 114.3(11) ?
F3 C37 C33 . . 113.1(2) ?
F2 C37 C33 . . 111.5(3) ?
F3A C37 C33 . . 111.0(5) ?
F4A C38 F5A . . 107.3(10) ?
F4A C38 F6A . . 102.2(10) ?
F5A C38 F6A . . 106.2(9) ?
F6 C38 F5 . . 104.3(2) ?
F6 C38 F4 . . 105.3(2) ?
F5 C38 F4 . . 106.5(2) ?
F4A C38 C35 . . 112.8(7) ?
F5A C38 C35 . . 115.1(7) ?
F6A C38 C35 . . 112.2(6) ?
F6 C38 C35 . . 112.98(18) ?
F5 C38 C35 . . 112.84(19) ?
F4 C38 C35 . . 114.16(19) ?
C42 C41 C46 . . 115.64(17) ?
C42 C41 B1 . . 121.59(17) ?
C46 C41 B1 . . 122.24(17) ?
C43 C42 C41 . . 122.38(18) ?
C43 C42 H42 . . 118.8 ?
C41 C42 H42 . . 118.8 ?
C44 C43 C42 . . 120.93(18) ?
C44 C43 C47 . . 119.83(18) ?
C42 C43 C47 . . 119.21(18) ?
C45 C44 C43 . . 117.73(18) ?
C45 C44 H44 . . 121.1 ?
C43 C44 H44 . . 121.1 ?
C44 C45 C46 . . 121.32(18) ?
C44 C45 C48 . . 119.37(18) ?
C46 C45 C48 . . 119.28(18) ?
C45 C46 C41 . . 121.98(18) ?
C45 C46 H46 . . 119.0 ?
C41 C46 H46 . . 119.0 ?
F9 C47 F7 . . 105.81(16) ?
F9 C47 F8 . . 107.18(18) ?
F7 C47 F8 . . 105.35(17) ?
F9 C47 C43 . . 112.85(17) ?
F7 C47 C43 . . 112.79(17) ?
F8 C47 C43 . . 112.31(17) ?
F10 C48 F12 . . 106.15(17) ?
F10 C48 F11 . . 106.24(17) ?
F12 C48 F11 . . 105.61(17) ?
F10 C48 C45 . . 113.09(17) ?
F12 C48 C45 . . 113.03(17) ?
F11 C48 C45 . . 112.14(17) ?
C52 C51 C56 . . 115.86(18) ?
C52 C51 B1 . . 123.42(17) ?
C56 C51 B1 . . 120.30(17) ?
C53 C52 C51 . . 122.14(19) ?
C53 C52 H52 . . 118.9 ?
C51 C52 H52 . . 118.9 ?
C54 C53 C52 . . 120.89(19) ?
C54 C53 C57 . . 119.51(19) ?
C52 C53 C57 . . 119.56(19) ?
C53 C54 C55 . . 118.19(19) ?
C53 C54 H54 . . 120.9 ?
C55 C54 H54 . . 120.9 ?
C56 C55 C54 . . 120.75(19) ?
C56 C55 C58 . . 120.7(2) ?
C54 C55 C58 . . 118.5(2) ?
C55 C56 C51 . . 122.14(19) ?
C55 C56 H56 . . 118.9 ?
C51 C56 H56 . . 118.9 ?
F13 C57 F15 . . 105.94(18) ?
F13 C57 F14 . . 105.64(18) ?
F15 C57 F14 . . 105.88(18) ?
F13 C57 C53 . . 113.18(17) ?
F15 C57 C53 . . 113.16(18) ?
F14 C57 C53 . . 112.40(17) ?
F16 C58 F18 . . 107.2(2) ?
F16 C58 F17 . . 104.5(2) ?
F18 C58 F17 . . 105.9(2) ?
F16 C58 C55 . . 112.3(2) ?
F18 C58 C55 . . 113.93(19) ?
F17 C58 C55 . . 112.3(2) ?
C66 C61 C62 . . 115.81(18) ?
C66 C61 B1 . . 124.02(17) ?
C62 C61 B1 . . 119.98(17) ?
C63 C62 C61 . . 122.08(19) ?
C63 C62 H62 . . 119.0 ?
C61 C62 H62 . . 119.0 ?
C64 C63 C62 . . 120.99(19) ?
C64 C63 C67 . . 118.56(18) ?
C62 C63 C67 . . 120.44(19) ?
C63 C64 C65 . . 118.23(18) ?
C63 C64 H64 . . 120.9 ?
C65 C64 H64 . . 120.9 ?
C64 C65 C66 . . 120.69(18) ?
C64 C65 C68 . . 118.35(18) ?
C66 C65 C68 . . 120.93(18) ?
C65 C66 C61 . . 122.19(18) ?
C65 C66 H66 . . 118.9 ?
C61 C66 H66 . . 118.9 ?
F19 C67 F21 . . 106.1(2) ?
F19 C67 F20 . . 106.59(19) ?
F21 C67 F20 . . 105.07(17) ?
F19 C67 C63 . . 113.55(18) ?
F21 C67 C63 . . 112.65(18) ?
F20 C67 C63 . . 112.25(18) ?
F23 C68 F24 . . 106.45(17) ?
F23 C68 F22 . . 105.28(17) ?
F24 C68 F22 . . 105.60(17) ?
F23 C68 C65 . . 113.12(17) ?
F24 C68 C65 . . 113.39(17) ?
F22 C68 C65 . . 112.34(17) ?
Cl1 C71 Cl2 . . 112.4(7) ?
Cl1 C71 H71A . . 109.1 ?
Cl2 C71 H71A . . 109.1 ?
Cl1 C71 H71B . . 109.1 ?
Cl2 C71 H71B . . 109.1 ?
H71A C71 H71B . . 107.8 ?
Cl2A C71A Cl1A . . 112.6(10) ?
Cl2A C71A H71C . . 109.1 ?
Cl1A C71A H71C . . 109.1 ?
Cl2A C71A H71D . . 109.1 ?
Cl1A C71A H71D . . 109.1 ?
H71C C71A H71D . . 107.8 ?

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
C11 C1 C2 C3 . . . . 147.97(18) ?
C6 C1 C2 C3 . . . . -56.6(2) ?
S1 C1 C2 C3 . . . . 75.66(18) ?
C11 C1 C2 C8 . . . . -93.3(2) ?
C6 C1 C2 C8 . . . . 62.1(2) ?
S1 C1 C2 C8 . . . . -165.61(14) ?
C1 C2 C3 C4 . . . . 59.6(2) ?
C8 C2 C3 C4 . . . . -59.1(2) ?
C2 C3 C4 C9 . . . . 59.1(2) ?
C2 C3 C4 C5 . . . . -61.4(2) ?
C9 C4 C5 C6 . . . . -60.7(2) ?
C3 C4 C5 C6 . . . . 60.0(2) ?
C11 C1 C6 C5 . . . . -148.26(18) ?
C2 C1 C6 C5 . . . . 56.5(2) ?
S1 C1 C6 C5 . . . . -66.1(2) ?
C11 C1 C6 C7 . . . . 93.7(2) ?
C2 C1 C6 C7 . . . . -61.5(2) ?
S1 C1 C6 C7 . . . . 175.92(14) ?
C4 C5 C6 C1 . . . . -58.1(2) ?
C4 C5 C6 C7 . . . . 58.1(2) ?
C1 C6 C7 C10 . . . . 61.5(2) ?
C5 C6 C7 C10 . . . . -57.9(2) ?
C1 C2 C8 C10 . . . . -59.4(2) ?
C3 C2 C8 C10 . . . . 59.7(2) ?
C3 C4 C9 C10 . . . . -58.8(2) ?
C5 C4 C9 C10 . . . . 60.9(2) ?
C6 C7 C10 C8 . . . . -61.4(2) ?
C6 C7 C10 C9 . . . . 58.6(2) ?
C2 C8 C10 C7 . . . . 59.3(2) ?
C2 C8 C10 C9 . . . . -60.5(2) ?
C4 C9 C10 C7 . . . . -59.7(2) ?
C4 C9 C10 C8 . . . . 59.7(2) ?
C6 C1 C11 C16 . . . . -143.63(19) ?
C2 C1 C11 C16 . . . . 8.9(3) ?
S1 C1 C11 C16 . . . . 102.09(18) ?
C6 C1 C11 C12 . . . . 9.8(3) ?
C2 C1 C11 C12 . . . . 162.35(18) ?
S1 C1 C11 C12 . . . . -104.43(18) ?
C6 C1 C11 S1 . . . . 114.28(18) ?
C2 C1 C11 S1 . . . . -93.21(17) ?
C1 C11 C12 C18 . . . . 148.43(19) ?
C16 C11 C12 C18 . . . . -55.6(2) ?
S1 C11 C12 C18 . . . . 72.4(2) ?
C1 C11 C12 C13 . . . . -94.2(2) ?
C16 C11 C12 C13 . . . . 61.8(2) ?
S1 C11 C12 C13 . . . . -170.24(14) ?
C11 C12 C13 C14 . . . . -59.7(2) ?
C18 C12 C13 C14 . . . . 59.1(2) ?
C12 C13 C14 C15 . . . . 60.0(3) ?
C12 C13 C14 C19 . . . . -59.9(3) ?
C13 C14 C15 C16 . . . . -60.4(2) ?
C19 C14 C15 C16 . . . . 59.9(3) ?
C1 C11 C16 C17 . . . . -147.75(19) ?
C12 C11 C16 C17 . . . . 56.3(2) ?
S1 C11 C16 C17 . . . . -72.6(2) ?
C1 C11 C16 C15 . . . . 93.9(2) ?
C12 C11 C16 C15 . . . . -62.1(2) ?
S1 C11 C16 C15 . . . . 168.98(15) ?
C14 C15 C16 C11 . . . . 60.6(2) ?
C14 C15 C16 C17 . . . . -58.4(2) ?
C11 C16 C17 C20 . . . . -58.9(2) ?
C15 C16 C17 C20 . . . . 58.1(2) ?
C11 C12 C18 C20 . . . . 57.5(2) ?
C13 C12 C18 C20 . . . . -59.2(2) ?
C15 C14 C19 C20 . . . . -60.5(3) ?
C13 C14 C19 C20 . . . . 59.1(3) ?
C12 C18 C20 C19 . . . . 60.2(2) ?
C12 C18 C20 C17 . . . . -59.8(2) ?
C14 C19 C20 C18 . . . . -59.1(3) ?
C14 C19 C20 C17 . . . . 60.4(3) ?
C16 C17 C20 C18 . . . . 60.5(2) ?
C16 C17 C20 C19 . . . . -59.8(2) ?
C1 S1 C21 C26 . . . . 18.5(3) ?
C11 S1 C21 C26 . . . . 68.3(2) ?
C1 S1 C21 C22 . . . . -164.30(16) ?
C11 S1 C21 C22 . . . . -114.47(17) ?
C26 C21 C22 C23 . . . . 0.2(4) ?
S1 C21 C22 C23 . . . . -177.2(2) ?
C21 C22 C23 C24 . . . . -3.5(4) ?
C22 C23 C24 C25 . . . . 4.5(4) ?
C23 C24 C25 C26 . . . . -2.1(4) ?
C24 C25 C26 C21 . . . . -1.2(4) ?
C22 C21 C26 C25 . . . . 2.2(4) ?
S1 C21 C26 C25 . . . . 179.18(19) ?
C41 B1 C31 C36 . . . . 35.8(2) ?
C61 B1 C31 C36 . . . . -87.4(2) ?
C51 B1 C31 C36 . . . . 151.65(17) ?
C41 B1 C31 C32 . . . . -150.44(18) ?
C61 B1 C31 C32 . . . . 86.3(2) ?
C51 B1 C31 C32 . . . . -34.6(3) ?
C36 C31 C32 C33 . . . . -1.6(3) ?
B1 C31 C32 C33 . . . . -175.59(18) ?
C31 C32 C33 C34 . . . . -0.7(3) ?
C31 C32 C33 C37 . . . . 177.49(19) ?
C32 C33 C34 C35 . . . . 2.0(3) ?
C37 C33 C34 C35 . . . . -176.20(19) ?
C33 C34 C35 C36 . . . . -1.0(3) ?
C33 C34 C35 C38 . . . . 179.23(19) ?
C34 C35 C36 C31 . . . . -1.4(3) ?
C38 C35 C36 C31 . . . . 178.40(18) ?
C32 C31 C36 C35 . . . . 2.6(3) ?
B1 C31 C36 C35 . . . . 176.76(18) ?
C34 C33 C37 F2A . . . . -86.7(15) ?
C32 C33 C37 F2A . . . . 95.1(15) ?
C34 C33 C37 F1 . . . . 129.5(5) ?
C32 C33 C37 F1 . . . . -48.8(5) ?
C34 C33 C37 F1A . . . . 149.5(9) ?
C32 C33 C37 F1A . . . . -28.7(10) ?
C34 C33 C37 F3 . . . . 4.9(5) ?
C32 C33 C37 F3 . . . . -173.3(5) ?
C34 C33 C37 F2 . . . . -113.0(3) ?
C32 C33 C37 F2 . . . . 68.7(4) ?
C34 C33 C37 F3A . . . . 40.7(13) ?
C32 C33 C37 F3A . . . . -137.5(13) ?
C36 C35 C38 F4A . . . . -141.6(9) ?
C34 C35 C38 F4A . . . . 38.2(10) ?
C36 C35 C38 F5A . . . . -18.1(9) ?
C34 C35 C38 F5A . . . . 161.7(9) ?
C36 C35 C38 F6A . . . . 103.6(7) ?
C34 C35 C38 F6A . . . . -76.7(7) ?
C36 C35 C38 F6 . . . . 45.7(3) ?
C34 C35 C38 F6 . . . . -134.6(2) ?
C36 C35 C38 F5 . . . . -72.3(3) ?
C34 C35 C38 F5 . . . . 107.5(3) ?
C36 C35 C38 F4 . . . . 165.9(2) ?
C34 C35 C38 F4 . . . . -14.4(3) ?
C31 B1 C41 C42 . . . . 35.5(2) ?
C61 B1 C41 C42 . . . . 153.10(18) ?
C51 B1 C41 C42 . . . . -86.4(2) ?
C31 B1 C41 C46 . . . . -153.19(18) ?
C61 B1 C41 C46 . . . . -35.6(3) ?
C51 B1 C41 C46 . . . . 84.9(2) ?
C46 C41 C42 C43 . . . . 0.8(3) ?
B1 C41 C42 C43 . . . . 172.63(18) ?
C41 C42 C43 C44 . . . . -0.6(3) ?
C41 C42 C43 C47 . . . . 177.61(18) ?
C42 C43 C44 C45 . . . . 0.0(3) ?
C47 C43 C44 C45 . . . . -178.15(18) ?
C43 C44 C45 C46 . . . . 0.3(3) ?
C43 C44 C45 C48 . . . . 178.52(18) ?
C44 C45 C46 C41 . . . . -0.1(3) ?
C48 C45 C46 C41 . . . . -178.30(18) ?
C42 C41 C46 C45 . . . . -0.5(3) ?
B1 C41 C46 C45 . . . . -172.25(18) ?
C44 C43 C47 F9 . . . . -23.8(3) ?
C42 C43 C47 F9 . . . . 157.98(18) ?
C44 C43 C47 F7 . . . . -143.67(18) ?
C42 C43 C47 F7 . . . . 38.1(3) ?
C44 C43 C47 F8 . . . . 97.5(2) ?
C42 C43 C47 F8 . . . . -80.7(2) ?
C44 C45 C48 F10 . . . . 25.1(3) ?
C46 C45 C48 F10 . . . . -156.63(18) ?
C44 C45 C48 F12 . . . . 145.73(19) ?
C46 C45 C48 F12 . . . . -36.0(3) ?
C44 C45 C48 F11 . . . . -95.0(2) ?
C46 C45 C48 F11 . . . . 83.3(2) ?
C41 B1 C51 C52 . . . . 88.4(2) ?
C31 B1 C51 C52 . . . . -32.3(3) ?
C61 B1 C51 C52 . . . . -149.25(18) ?
C41 B1 C51 C56 . . . . -83.9(2) ?
C31 B1 C51 C56 . . . . 155.44(17) ?
C61 B1 C51 C56 . . . . 38.5(2) ?
C56 C51 C52 C53 . . . . -1.9(3) ?
B1 C51 C52 C53 . . . . -174.54(18) ?
C51 C52 C53 C54 . . . . 1.6(3) ?
C51 C52 C53 C57 . . . . 179.38(18) ?
C52 C53 C54 C55 . . . . 0.0(3) ?
C57 C53 C54 C55 . . . . -177.78(19) ?
C53 C54 C55 C56 . . . . -1.1(3) ?
C53 C54 C55 C58 . . . . 178.3(2) ?
C54 C55 C56 C51 . . . . 0.7(3) ?
C58 C55 C56 C51 . . . . -178.6(2) ?
C52 C51 C56 C55 . . . . 0.8(3) ?
B1 C51 C56 C55 . . . . 173.64(18) ?
C54 C53 C57 F13 . . . . -147.43(19) ?
C52 C53 C57 F13 . . . . 34.8(3) ?
C54 C53 C57 F15 . . . . -26.9(3) ?
C52 C53 C57 F15 . . . . 155.30(19) ?
C54 C53 C57 F14 . . . . 93.0(2) ?
C52 C53 C57 F14 . . . . -84.8(2) ?
C56 C55 C58 F16 . . . . 128.7(2) ?
C54 C55 C58 F16 . . . . -50.7(3) ?
C56 C55 C58 F18 . . . . 6.5(3) ?
C54 C55 C58 F18 . . . . -172.9(2) ?
C56 C55 C58 F17 . . . . -113.9(2) ?
C54 C55 C58 F17 . . . . 66.7(3) ?
C41 B1 C61 C66 . . . . -29.8(3) ?
C31 B1 C61 C66 . . . . 91.9(2) ?
C51 B1 C61 C66 . . . . -145.76(18) ?
C41 B1 C61 C62 . . . . 155.50(17) ?
C31 B1 C61 C62 . . . . -82.8(2) ?
C51 B1 C61 C62 . . . . 39.6(2) ?
C66 C61 C62 C63 . . . . 0.8(3) ?
B1 C61 C62 C63 . . . . 175.92(18) ?
C61 C62 C63 C64 . . . . 0.4(3) ?
C61 C62 C63 C67 . . . . 179.23(19) ?
C62 C63 C64 C65 . . . . -1.1(3) ?
C67 C63 C64 C65 . . . . -179.90(19) ?
C63 C64 C65 C66 . . . . 0.5(3) ?
C63 C64 C65 C68 . . . . -177.42(18) ?
C64 C65 C66 C61 . . . . 0.8(3) ?
C68 C65 C66 C61 . . . . 178.65(18) ?
C62 C61 C66 C65 . . . . -1.4(3) ?
B1 C61 C66 C65 . . . . -176.31(18) ?
C64 C63 C67 F19 . . . . -174.4(2) ?
C62 C63 C67 F19 . . . . 6.8(3) ?
C64 C63 C67 F21 . . . . 64.9(3) ?
C62 C63 C67 F21 . . . . -113.9(2) ?
C64 C63 C67 F20 . . . . -53.4(3) ?
C62 C63 C67 F20 . . . . 127.8(2) ?
C64 C65 C68 F23 . . . . -44.4(3) ?
C66 C65 C68 F23 . . . . 137.67(19) ?
C64 C65 C68 F24 . . . . -165.78(18) ?
C66 C65 C68 F24 . . . . 16.3(3) ?
C64 C65 C68 F22 . . . . 74.6(2) ?
C66 C65 C68 F22 . . . . -103.3(2) ?


