# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 1586834'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H81 As B F24'
_chemical_formula_weight         1548.14

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3468(12)
_cell_length_b                   16.7636(14)
_cell_length_c                   18.1282(16)
_cell_angle_alpha                73.207(3)
_cell_angle_beta                 87.244(2)
_cell_angle_gamma                68.719(2)
_cell_volume                     3881.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27939
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13538
_reflns_number_gt                11443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3v2'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+3.3136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13538
_refine_ls_number_parameters     1187
_refine_ls_number_restraints     756
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.92864(3) 0.69960(2) 0.21288(2) 0.03364(11) Uani 0.95 1 d . . P A 1
B1 B 0.4302(2) 0.76754(19) 0.72770(16) 0.0317(6) Uani 1 1 d . . . B 1
C1 C 0.9097(2) 0.59172(17) 0.27008(14) 0.0341(6) Uani 1 1 d . U . A 1
C2 C 0.8812(2) 0.58795(19) 0.34599(16) 0.0445(7) Uani 1 1 d . U . A 1
C3 C 0.8651(2) 0.5119(2) 0.38920(18) 0.0578(9) Uani 1 1 d . U . A 1
H3 H 0.8468 0.5078 0.4397 0.069 Uiso 1 1 calc R U . A 1
C4 C 0.8751(3) 0.4422(2) 0.3604(2) 0.0617(10) Uani 1 1 d . U . A 1
C5 C 0.9022(2) 0.4489(2) 0.2846(2) 0.0536(8) Uani 1 1 d . U . A 1
H5 H 0.9082 0.4021 0.2647 0.064 Uiso 1 1 calc R U . A 1
C6 C 0.9206(2) 0.52239(18) 0.23770(16) 0.0396(6) Uani 1 1 d . U . A 1
C7 C 0.8663(3) 0.6629(2) 0.38167(18) 0.0583(9) Uani 1 1 d . U . A 1
H7 H 0.8708 0.7138 0.3403 0.070 Uiso 1 1 calc R U . A 1
C8 C 0.7628(4) 0.6941(3) 0.4124(3) 0.1011(17) Uani 1 1 d . U . A 1
H8A H 0.7126 0.7096 0.3723 0.152 Uiso 1 1 calc R U . A 1
H8B H 0.7537 0.7456 0.4293 0.152 Uiso 1 1 calc R U . A 1
H8C H 0.7568 0.6469 0.4551 0.152 Uiso 1 1 calc R U . A 1
C9 C 0.9476(4) 0.6384(4) 0.4432(3) 0.110(2) Uani 1 1 d . U . A 1
H9A H 0.9471 0.5871 0.4840 0.165 Uiso 1 1 calc R U . A 1
H9B H 0.9357 0.6878 0.4636 0.165 Uiso 1 1 calc R U . A 1
H9C H 1.0116 0.6246 0.4211 0.165 Uiso 1 1 calc R U . A 1
C10 C 0.8654(5) 0.3615(4) 0.4189(4) 0.0455(15) Uani 0.6 1 d . U P A 1
H10 H 0.8594 0.3672 0.4713 0.055 Uiso 1 1 d R U . A 1
C11 C 0.7687(5) 0.3579(4) 0.3917(5) 0.093(2) Uani 0.7 1 d . U P A 1
H11A H 0.7755 0.3493 0.3413 0.140 Uiso 1 1 calc R U . A 1
H11B H 0.7144 0.4131 0.3894 0.140 Uiso 1 1 calc R U . A 1
H11C H 0.7550 0.3092 0.4272 0.140 Uiso 1 1 calc R U . A 1
C12 C 0.9454(3) 0.2750(2) 0.4173(2) 0.0689(10) Uani 1 1 d . U . A 1
H12A H 0.9270 0.2261 0.4472 0.103 Uiso 1 1 calc R U . A 1
H12B H 1.0076 0.2705 0.4388 0.103 Uiso 1 1 calc R U . A 1
H12C H 0.9530 0.2727 0.3650 0.103 Uiso 1 1 calc R U . A 1
C13 C 0.9502(2) 0.52518(19) 0.15563(17) 0.0432(7) Uani 1 1 d . U . A 1
H13 H 0.9732 0.5753 0.1362 0.052 Uiso 1 1 calc R U . A 1
C14 C 0.8603(3) 0.5437(3) 0.1029(2) 0.0662(10) Uani 1 1 d . U . A 1
H14A H 0.8356 0.4957 0.1203 0.099 Uiso 1 1 calc R U . A 1
H14B H 0.8803 0.5480 0.0510 0.099 Uiso 1 1 calc R U . A 1
H14C H 0.8083 0.5989 0.1041 0.099 Uiso 1 1 calc R U . A 1
C15 C 1.0375(3) 0.4400(2) 0.1524(2) 0.0567(8) Uani 1 1 d . U . A 1
H15A H 1.0921 0.4294 0.1870 0.085 Uiso 1 1 calc R U . A 1
H15B H 1.0591 0.4472 0.1008 0.085 Uiso 1 1 calc R U . A 1
H15C H 1.0158 0.3900 0.1674 0.085 Uiso 1 1 calc R U . A 1
C16 C 1.0440(2) 0.71795(19) 0.24301(17) 0.0419(6) Uani 1 1 d . U . A 1
C17 C 1.0267(3) 0.8048(2) 0.2468(2) 0.0606(9) Uani 1 1 d . U . A 1
C18 C 1.1078(3) 0.8194(3) 0.2717(2) 0.0716(11) Uani 1 1 d . U . A 1
H18 H 1.0987 0.8763 0.2742 0.086 Uiso 1 1 calc R U . A 1
C19 C 1.2016(3) 0.7524(3) 0.2929(2) 0.0636(9) Uani 1 1 d . U . A 1
C20 C 1.2140(2) 0.6688(3) 0.28905(19) 0.0568(8) Uani 1 1 d . U . A 1
H20 H 1.2765 0.6234 0.3039 0.068 Uiso 1 1 calc R U . A 1
C21 C 1.1378(2) 0.6487(2) 0.26410(16) 0.0438(7) Uani 1 1 d . U . A 1
C22 C 0.9257(3) 0.8801(3) 0.2279(3) 0.0944(16) Uani 1 1 d . U . A 1
H22 H 0.8793 0.8571 0.2111 0.113 Uiso 1 1 calc R U . A 1
C23 C 0.8842(4) 0.9098(4) 0.2988(5) 0.132(2) Uani 1 1 d . U . A 1
H23A H 0.8842 0.8588 0.3401 0.197 Uiso 1 1 calc R U . A 1
H23B H 0.8169 0.9525 0.2862 0.197 Uiso 1 1 calc R U . A 1
H23C H 0.9253 0.9369 0.3146 0.197 Uiso 1 1 calc R U . A 1
C24 C 0.9296(5) 0.9580(3) 0.1614(4) 0.139(3) Uani 1 1 d . U . A 1
H24A H 0.9807 0.9775 0.1734 0.208 Uiso 1 1 calc R U . A 1
H24B H 0.8659 1.0064 0.1532 0.208 Uiso 1 1 calc R U . A 1
H24C H 0.9447 0.9394 0.1154 0.208 Uiso 1 1 calc R U . A 1
C25 C 1.2892(4) 0.7704(4) 0.3192(3) 0.0925(14) Uani 1 1 d . U . A 1
H25 H 1.3392 0.7108 0.3430 0.111 Uiso 1 1 calc R U . A 1
C26 C 1.2679(5) 0.8115(8) 0.3789(5) 0.215(5) Uani 1 1 d . U . A 1
H26A H 1.3282 0.8142 0.3969 0.323 Uiso 1 1 calc R U . A 1
H26B H 1.2416 0.7774 0.4207 0.323 Uiso 1 1 calc R U . A 1
H26C H 1.2192 0.8711 0.3597 0.323 Uiso 1 1 calc R U . A 1
C27 C 1.3379(5) 0.8104(5) 0.2529(4) 0.145(3) Uani 1 1 d . U . A 1
H27A H 1.2956 0.8714 0.2291 0.218 Uiso 1 1 calc R U . A 1
H27B H 1.3488 0.7773 0.2159 0.218 Uiso 1 1 calc R U . A 1
H27C H 1.4010 0.8084 0.2704 0.218 Uiso 1 1 calc R U . A 1
C28 C 1.1595(2) 0.5541(2) 0.26033(19) 0.0510(7) Uani 1 1 d . U . A 1
H28 H 1.1017 0.5557 0.2324 0.061 Uiso 1 1 calc R U . A 1
C29 C 1.1693(3) 0.4890(3) 0.3407(2) 0.0810(12) Uani 1 1 d . U . A 1
H29A H 1.2250 0.4863 0.3699 0.122 Uiso 1 1 calc R U . A 1
H29B H 1.1802 0.4306 0.3364 0.122 Uiso 1 1 calc R U . A 1
H29C H 1.1089 0.5090 0.3664 0.122 Uiso 1 1 calc R U . A 1
C30 C 1.2520(3) 0.5213(3) 0.2151(2) 0.0697(10) Uani 1 1 d . U . A 1
H30A H 1.2476 0.5666 0.1673 0.105 Uiso 1 1 calc R U . A 1
H30B H 1.2548 0.4676 0.2046 0.105 Uiso 1 1 calc R U . A 1
H30C H 1.3114 0.5093 0.2452 0.105 Uiso 1 1 calc R U . A 1
C31 C 0.8736(2) 0.75384(17) 0.10837(15) 0.0347(6) Uani 1 1 d . U . A 1
C32 C 0.7683(2) 0.79553(17) 0.09955(16) 0.0387(6) Uani 1 1 d . U . A 1
C33 C 0.7254(2) 0.8310(2) 0.02437(18) 0.0495(7) Uani 1 1 d . U . A 1
H33 H 0.6560 0.8576 0.0168 0.059 Uiso 1 1 calc R U . A 1
C34 C 0.7816(2) 0.8281(2) -0.03955(18) 0.0539(8) Uani 1 1 d . U . A 1
C35 C 0.8851(2) 0.7895(2) -0.02819(17) 0.0509(8) Uani 1 1 d . U . A 1
H35 H 0.9233 0.7889 -0.0711 0.061 Uiso 1 1 calc R U . A 1
C36 C 0.9336(2) 0.75182(19) 0.04488(16) 0.0405(6) Uani 1 1 d . U . A 1
C37 C 0.7007(2) 0.8043(2) 0.16573(18) 0.0503(7) Uani 1 1 d . U . A 1
H37 H 0.7442 0.7770 0.2133 0.060 Uiso 1 1 calc R U . A 1
C38 C 0.6434(4) 0.9005(3) 0.1622(3) 0.0855(13) Uani 1 1 d . U . A 1
H38A H 0.6896 0.9302 0.1616 0.128 Uiso 1 1 calc R U . A 1
H38B H 0.6045 0.9030 0.2067 0.128 Uiso 1 1 calc R U . A 1
H38C H 0.5995 0.9296 0.1162 0.128 Uiso 1 1 calc R U . A 1
C39 C 0.6311(3) 0.7534(3) 0.1718(3) 0.0879(14) Uani 1 1 d . U . A 1
H39A H 0.5892 0.7613 0.2140 0.132 Uiso 1 1 calc R U . A 1
H39B H 0.6700 0.6909 0.1805 0.132 Uiso 1 1 calc R U . A 1
H39C H 0.5900 0.7757 0.1246 0.132 Uiso 1 1 calc R U . A 1
C40 C 0.7271(13) 0.8782(10) -0.1191(9) 0.053(4) Uani 0.50(2) 1 d . U P A 1
H40 H 0.7763 0.8881 -0.1565 0.064 Uiso 1 1 calc R U . A 1
C41 C 0.6926(13) 0.7954(12) -0.1321(7) 0.110(5) Uani 0.50(2) 1 d . U P A 1
H41A H 0.6476 0.7824 -0.0936 0.166 Uiso 1 1 calc R U . A 1
H41B H 0.7511 0.7425 -0.1274 0.166 Uiso 1 1 calc R U . A 1
H41C H 0.6597 0.8149 -0.1825 0.166 Uiso 1 1 calc R U . A 1
C42 C 0.6462(11) 0.9558(8) -0.1314(6) 0.114(6) Uani 0.50(2) 1 d . U P A 1
H42A H 0.5901 0.9433 -0.1070 0.171 Uiso 1 1 calc R U . A 1
H42B H 0.6299 0.9828 -0.1858 0.171 Uiso 1 1 calc R U . A 1
H42C H 0.6613 0.9961 -0.1099 0.171 Uiso 1 1 calc R U . A 1
C43 C 1.0475(2) 0.7085(2) 0.05316(18) 0.0486(7) Uani 1 1 d . U . A 1
H43 H 1.0662 0.6713 0.1068 0.058 Uiso 1 1 calc R U . A 1
C44 C 1.0950(3) 0.7802(3) 0.0386(2) 0.0716(11) Uani 1 1 d . U . A 1
H44A H 1.1666 0.7516 0.0455 0.107 Uiso 1 1 calc R U . A 1
H44B H 1.0714 0.8145 0.0744 0.107 Uiso 1 1 calc R U . A 1
H44C H 1.0765 0.8190 -0.0132 0.107 Uiso 1 1 calc R U . A 1
C45 C 1.0893(3) 0.6476(3) 0.0019(2) 0.0644(9) Uani 1 1 d . U . A 1
H45A H 1.0589 0.6033 0.0125 0.097 Uiso 1 1 calc R U . A 1
H45B H 1.1605 0.6184 0.0123 0.097 Uiso 1 1 calc R U . A 1
H45C H 1.0748 0.6825 -0.0513 0.097 Uiso 1 1 calc R U . A 1
C46 C 0.49789(19) 0.82811(17) 0.69068(14) 0.0309(5) Uani 1 1 d . U . B 1
C47 C 0.4596(2) 0.92176(17) 0.66692(16) 0.0374(6) Uani 1 1 d . U . B 1
H47 H 0.3921 0.9519 0.6719 0.045 Uiso 1 1 calc R U . B 1
C48 C 0.5191(2) 0.97120(18) 0.63616(18) 0.0426(6) Uani 1 1 d . U . B 1
C49 C 0.6204(2) 0.92945(19) 0.62977(17) 0.0434(7) Uani 1 1 d . U . B 1
H49 H 0.6601 0.9627 0.6092 0.052 Uiso 1 1 calc R U . B 1
C50 C 0.6612(2) 0.83718(19) 0.65475(17) 0.0415(6) Uani 1 1 d . U . B 1
C51 C 0.6006(2) 0.78810(17) 0.68394(15) 0.0360(6) Uani 1 1 d . U . B 1
H51 H 0.6298 0.7260 0.6996 0.043 Uiso 1 1 calc R U . B 1
C52 C 0.4738(3) 1.0712(2) 0.6079(3) 0.0639(10) Uani 1 1 d . U . B 1
C53 C 0.7701(3) 0.7903(2) 0.6472(3) 0.0640(10) Uani 1 1 d . U . B 1
C54 C 0.46110(19) 0.67966(17) 0.69585(14) 0.0330(5) Uani 1 1 d . U . B 1
C55 C 0.4955(2) 0.6817(2) 0.62239(16) 0.0433(7) Uani 1 1 d . U . B 1
H55 H 0.5069 0.7324 0.5928 0.052 Uiso 1 1 calc R U . B 1
C56 C 0.5133(3) 0.6109(2) 0.59164(17) 0.0499(8) Uani 1 1 d . U . B 1
C57 C 0.4978(3) 0.5343(2) 0.63398(17) 0.0498(8) Uani 1 1 d . U . B 1
H57 H 0.5111 0.4862 0.6141 0.060 Uiso 1 1 calc R U . B 1
C58 C 0.4620(2) 0.53080(19) 0.70647(16) 0.0421(6) Uani 1 1 d . U . B 1
C59 C 0.4433(2) 0.60228(18) 0.73615(15) 0.0363(6) Uani 1 1 d . U . B 1
H59 H 0.4180 0.5986 0.7847 0.044 Uiso 1 1 calc R U . B 1
C60 C 0.5434(4) 0.6185(3) 0.5107(2) 0.0749(12) Uani 1 1 d . U . B 1
C61 C 0.4421(3) 0.4498(2) 0.75248(19) 0.0555(8) Uani 1 1 d . U . B 1
C62 C 0.31118(19) 0.82101(17) 0.69896(14) 0.0316(5) Uani 1 1 d . U . B 1
C63 C 0.2835(2) 0.8725(2) 0.62235(16) 0.0454(7) Uani 1 1 d . U . B 1
H63 H 0.3334 0.8809 0.5897 0.055 Uiso 1 1 calc R U . B 1
C64 C 0.1848(2) 0.9116(2) 0.59289(17) 0.0524(8) Uani 1 1 d . U . B 1
C65 C 0.1082(2) 0.9009(2) 0.64008(17) 0.0449(7) Uani 1 1 d . U . B 1
H65 H 0.0416 0.9281 0.6210 0.054 Uiso 1 1 calc R U . B 1
C66 C 0.13322(19) 0.84927(17) 0.71547(15) 0.0339(6) Uani 1 1 d . U . B 1
C67 C 0.23282(19) 0.80986(16) 0.74413(14) 0.0312(5) Uani 1 1 d . U . B 1
H67 H 0.2477 0.7748 0.7953 0.037 Uiso 1 1 calc R U . B 1
C68 C 0.1606(3) 0.9622(4) 0.5098(4) 0.0491(12) Uani 0.774(5) 1 d . U P B 1
C69 C 0.0536(2) 0.8336(2) 0.76693(17) 0.0455(7) Uani 1 1 d . U . B 1
C70 C 0.45012(18) 0.74002(17) 0.82143(14) 0.0312(5) Uani 1 1 d . U . B 1
C71 C 0.40070(19) 0.79861(18) 0.86436(15) 0.0342(6) Uani 1 1 d . U . B 1
H71 H 0.3524 0.8538 0.8391 0.041 Uiso 1 1 calc R U . B 1
C72 C 0.4212(2) 0.77733(19) 0.94365(15) 0.0373(6) Uani 1 1 d . U . B 1
C73 C 0.4922(2) 0.6960(2) 0.98311(15) 0.0407(6) Uani 1 1 d . U . B 1
H73 H 0.5053 0.6812 1.0361 0.049 Uiso 1 1 calc R U . B 1
C74 C 0.5433(2) 0.63702(19) 0.94215(15) 0.0405(6) Uani 1 1 d . U . B 1
C75 C 0.52275(19) 0.65947(18) 0.86293(15) 0.0357(6) Uani 1 1 d . U . B 1
H75 H 0.5590 0.6190 0.8366 0.043 Uiso 1 1 calc R U . B 1
C76 C 0.3683(2) 0.8423(2) 0.98692(18) 0.0502(8) Uani 1 1 d . U . B 1
C77 C 0.6234(3) 0.5499(2) 0.98086(19) 0.0612(9) Uani 1 1 d . U . B 1
C10' C 0.8371(8) 0.3575(6) 0.3891(6) 0.047(2) Uani 0.4 1 d . U P C 2
F8' F 0.6067(17) 0.5664(17) 0.5077(13) 0.025(5) Uani 0.106(7) 1 d . U P D 2
C40' C 0.7380(13) 0.8504(11) -0.1235(11) 0.060(4) Uani 0.50(2) 1 d . U P A 2
C41' C 0.6391(12) 0.8457(12) -0.1313(7) 0.095(5) Uani 0.50(2) 1 d . U P A 2
C42' C 0.7219(15) 0.9588(9) -0.1550(8) 0.120(6) Uani 0.50(2) 1 d . U P A 2
F1 F 0.3873(5) 1.1004(3) 0.5674(5) 0.0993(17) Uani 0.6 1 d . U P B 1
F2 F 0.4846(11) 1.1103(7) 0.6546(6) 0.079(3) Uani 0.5 1 d . U P B 1
F3 F 0.5290(6) 1.1046(5) 0.5481(6) 0.098(4) Uani 0.5 1 d . U P B 1
F4 F 0.8243(2) 0.8406(2) 0.6481(3) 0.0858(14) Uani 0.844(11) 1 d . U P B 1
F5 F 0.7895(3) 0.7619(5) 0.5871(3) 0.115(2) Uani 0.844(11) 1 d . U P B 1
F6 F 0.8118(2) 0.7183(2) 0.7079(4) 0.0999(19) Uani 0.844(11) 1 d . U P B 1
F7 F 0.5497(3) 0.69593(17) 0.47282(14) 0.0850(14) Uani 0.894(7) 1 d . U P B 1
F8 F 0.6312(4) 0.5504(4) 0.5083(3) 0.116(2) Uani 0.894(7) 1 d . U P B 1
F9 F 0.4759(3) 0.6105(2) 0.46689(13) 0.1131(11) Uani 1 1 d . U . B 1
F10 F 0.4475(4) 0.3936(4) 0.7117(4) 0.089(2) Uani 0.8 1 d . U P B 1
F11 F 0.5109(2) 0.39929(15) 0.80915(14) 0.0895(7) Uani 1 1 d . U . B 1
F12 F 0.35590(18) 0.46989(14) 0.78642(13) 0.0741(6) Uani 1 1 d . U . B 1
F13 F 0.2408(2) 0.9572(2) 0.46759(14) 0.0711(10) Uani 0.774(5) 1 d . U P B 1
F14 F 0.10098(18) 0.9386(2) 0.47304(13) 0.0618(9) Uani 0.774(5) 1 d . U P B 1
F15 F 0.1113(4) 1.0495(3) 0.5032(2) 0.0794(14) Uani 0.774(5) 1 d . U P B 1
F16 F -0.0391(6) 0.9003(10) 0.7437(7) 0.072(3) Uani 0.67(5) 1 d . U P B 1
F17 F 0.0416(14) 0.7594(11) 0.7757(10) 0.071(3) Uani 0.67(5) 1 d . U P B 1
F18 F 0.06462(16) 0.84134(15) 0.83664(11) 0.0667(6) Uani 1 1 d . U . B 1
F19 F 0.2830(2) 0.9041(3) 0.95245(19) 0.0938(17) Uani 0.891(8) 1 d . U P B 1
F20 F 0.3474(4) 0.8043(2) 1.05735(17) 0.0916(14) Uani 0.891(8) 1 d . U P B 1
F21 F 0.4231(3) 0.8883(3) 0.9976(3) 0.0937(14) Uani 0.891(8) 1 d . U P B 1
F22 F 0.61879(18) 0.48186(14) 0.95915(13) 0.0789(6) Uani 1 1 d . U . B 1
F23 F 0.71505(17) 0.55030(18) 0.96125(18) 0.0980(8) Uani 1 1 d . U . B 1
F24 F 0.6318(3) 0.5305(2) 1.05566(16) 0.0899(12) Uani 0.8 1 d . U P B 1
F1' F 0.3746(6) 1.1017(4) 0.6331(9) 0.096(3) Uani 0.4 1 d . U P E 2
F2' F 0.5224(13) 1.1080(12) 0.6408(13) 0.136(7) Uani 0.4 1 d . U P F 2
F3' F 0.4756(11) 1.1056(6) 0.5412(5) 0.097(4) Uani 0.4 1 d . U P G 2
F4' F 0.8266(17) 0.794(3) 0.687(2) 0.125(10) Uani 0.156(11) 1 d . U P B 2
F5' F 0.7883(13) 0.8263(15) 0.5695(12) 0.097(8) Uani 0.156(11) 1 d . U P B 2
F6' F 0.7935(14) 0.7098(13) 0.6525(19) 0.092(8) Uani 0.156(11) 1 d . U P B 2
F7' F 0.648(2) 0.634(2) 0.5128(16) 0.102(11) Uani 0.106(7) 1 d . U P D 2
F10' F 0.4013(13) 0.4176(14) 0.7069(13) 0.056(4) Uani 0.2 1 d . U P H 2
F13' F 0.1903(10) 1.0656(8) 0.5207(7) 0.110(5) Uani 0.226(5) 1 d . U P B 2
F14' F 0.1553(16) 0.9825(13) 0.4678(8) 0.106(6) Uani 0.226(5) 1 d . U P B 2
F15' F 0.0469(13) 1.0615(10) 0.5171(8) 0.096(4) Uani 0.226(5) 1 d . U P B 2
F16' F -0.0322(16) 0.863(3) 0.7308(11) 0.081(7) Uani 0.33(5) 1 d . U P B 2
F17' F 0.074(2) 0.7387(17) 0.7900(13) 0.065(4) Uani 0.33(5) 1 d . U P B 2
F19' F 0.2823(19) 0.8449(19) 0.999(2) 0.082(9) Uani 0.109(8) 1 d . U P B 2
F20' F 0.417(2) 0.8258(19) 1.0503(13) 0.079(10) Uani 0.109(8) 1 d . U P B 2
F21' F 0.364(2) 0.9188(12) 0.9538(15) 0.066(8) Uani 0.109(8) 1 d . U P B 2
F24' F 0.5863(10) 0.5123(9) 1.0573(8) 0.065(4) Uani 0.2 1 d . U P I 2
As1' As 0.9751(6) 0.6729(5) 0.1963(4) 0.0397(17) Uani 0.05 1 d . . P J 2
C11' C 0.7764(8) 0.3659(7) 0.4616(6) 0.048(2) Uani 0.3 1 d . U P C 2
C68' C 0.1454(18) 1.012(2) 0.5253(13) 0.059(5) Uani 0.226(5) 1 d . U P B 2
F2'' F 0.4290(19) 1.1064(12) 0.6624(11) 0.080(5) Uani 0.2 1 d . U P K 3


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C1 1.915(3) . ?
As1 C31 1.915(3) . ?
As1 C16 1.920(3) . ?
B1 C70 1.637(4) . ?
B1 C46 1.639(4) . ?
B1 C54 1.641(4) . ?
B1 C62 1.641(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 C10 1.506(7) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C13 1.520(4) . ?
C7 C9 1.512(5) . ?
C7 C8 1.522(6) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.521(8) . ?
C10 C12 1.494(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.527(5) . ?
C13 C15 1.535(4) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.401(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.393(5) . ?
C17 C22 1.510(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(5) . ?
C19 C25 1.521(5) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C28 1.522(4) . ?
C22 C24 1.516(8) . ?
C22 C23 1.528(8) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.409(8) . ?
C25 C27 1.475(8) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.524(5) . ?
C28 C30 1.537(5) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.404(4) . ?
C31 C32 1.410(4) . ?
C32 C33 1.392(4) . ?
C32 C37 1.513(4) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(4) . ?
C34 C40 1.525(16) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 C43 1.523(4) . ?
C37 C38 1.504(5) . ?
C37 C39 1.513(5) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.361(18) . ?
C40 C41 1.71(2) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C45 1.522(5) . ?
C43 C44 1.539(5) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C51 1.396(4) . ?
C46 C47 1.399(4) . ?
C47 C48 1.388(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(4) . ?
C48 C52 1.496(4) . ?
C49 C50 1.380(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(4) . ?
C50 C53 1.493(4) . ?
C51 H51 0.9300 . ?
C52 F2 1.256(11) . ?
C52 F1 1.326(6) . ?
C52 F3 1.416(8) . ?
C53 F5 1.291(6) . ?
C53 F6 1.340(6) . ?
C53 F4 1.342(5) . ?
C54 C55 1.393(4) . ?
C54 C59 1.399(4) . ?
C55 C56 1.390(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.383(4) . ?
C56 C60 1.493(5) . ?
C57 C58 1.381(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.387(4) . ?
C58 C61 1.491(4) . ?
C59 H59 0.9300 . ?
C60 F7 1.315(4) . ?
C60 F9 1.348(5) . ?
C60 F8 1.367(7) . ?
C61 F11 1.317(4) . ?
C61 F12 1.329(4) . ?
C61 F10 1.336(7) . ?
C62 C63 1.394(4) . ?
C62 C67 1.395(4) . ?
C63 C64 1.385(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.392(4) . ?
C64 C68 1.485(6) . ?
C65 C66 1.373(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.391(4) . ?
C66 C69 1.489(4) . ?
C67 H67 0.9300 . ?
C68 F14 1.336(7) . ?
C68 F13 1.341(6) . ?
C68 F15 1.347(8) . ?
C69 F17 1.280(11) . ?
C69 F18 1.330(4) . ?
C69 F16 1.378(8) . ?
C70 C75 1.394(4) . ?
C70 C71 1.399(4) . ?
C71 C72 1.396(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.381(4) . ?
C72 C76 1.487(4) . ?
C73 C74 1.383(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.392(4) . ?
C74 C77 1.488(4) . ?
C75 H75 0.9300 . ?
C76 F19 1.320(4) . ?
C76 F20 1.326(4) . ?
C76 F21 1.340(4) . ?
C77 F24 1.301(4) . ?
C77 F22 1.332(4) . ?
C77 F23 1.348(5) . ?
C10' C11' 1.554(14) . ?
F8' F7' 1.49(4) . ?
C40' C41' 1.47(2) . ?
C40' C42' 1.669(19) . ?
F13' C68' 1.27(3) . ?
F14' C68' 1.25(3) . ?
F15' C68' 1.35(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 C31 117.93(11) . . ?
C1 As1 C16 117.09(12) . . ?
C31 As1 C16 119.33(12) . . ?
C70 B1 C46 105.78(19) . . ?
C70 B1 C54 112.3(2) . . ?
C46 B1 C54 110.9(2) . . ?
C70 B1 C62 112.9(2) . . ?
C46 B1 C62 112.0(2) . . ?
C54 B1 C62 103.1(2) . . ?
C2 C1 C6 122.4(2) . . ?
C2 C1 As1 115.3(2) . . ?
C6 C1 As1 122.30(19) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 123.5(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C10 114.3(4) . . ?
C5 C4 C10 126.9(4) . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 116.6(3) . . ?
C5 C6 C13 120.0(3) . . ?
C1 C6 C13 123.5(2) . . ?
C9 C7 C2 112.4(3) . . ?
C9 C7 C8 111.1(4) . . ?
C2 C7 C8 112.1(3) . . ?
C9 C7 H7 107.0 . . ?
C2 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 105.5(6) . . ?
C11 C10 C4 103.7(5) . . ?
C12 C10 C4 113.8(5) . . ?
C11 C10 H10 109.3 . . ?
C12 C10 H10 111.1 . . ?
C4 C10 H10 112.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 111.3(3) . . ?
C6 C13 C15 112.0(3) . . ?
C14 C13 C15 111.5(3) . . ?
C6 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.1(3) . . ?
C21 C16 As1 122.5(2) . . ?
C17 C16 As1 115.3(2) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C22 119.5(3) . . ?
C16 C17 C22 123.7(3) . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C25 120.3(4) . . ?
C18 C19 C25 121.6(4) . . ?
C19 C20 C21 123.0(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C16 117.3(3) . . ?
C20 C21 C28 119.1(3) . . ?
C16 C21 C28 123.5(3) . . ?
C17 C22 C24 111.4(5) . . ?
C17 C22 C23 111.8(4) . . ?
C24 C22 C23 111.7(4) . . ?
C17 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 116.5(6) . . ?
C26 C25 C19 113.9(4) . . ?
C27 C25 C19 111.4(4) . . ?
C26 C25 H25 104.5 . . ?
C27 C25 H25 104.5 . . ?
C19 C25 H25 104.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 C29 111.4(3) . . ?
C21 C28 C30 112.2(3) . . ?
C29 C28 C30 111.2(3) . . ?
C21 C28 H28 107.3 . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 122.3(2) . . ?
C36 C31 As1 122.5(2) . . ?
C32 C31 As1 115.2(2) . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 C37 118.9(3) . . ?
C31 C32 C37 124.4(2) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C40 123.2(7) . . ?
C33 C34 C40 117.8(7) . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 117.4(3) . . ?
C35 C36 C43 119.5(3) . . ?
C31 C36 C43 123.1(2) . . ?
C38 C37 C32 112.2(3) . . ?
C38 C37 C39 111.3(3) . . ?
C32 C37 C39 112.3(3) . . ?
C38 C37 H37 106.9 . . ?
C32 C37 H37 106.9 . . ?
C39 C37 H37 106.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C34 121.7(12) . . ?
C42 C40 C41 110.3(13) . . ?
C34 C40 C41 98.1(10) . . ?
C42 C40 H40 108.6 . . ?
C34 C40 H40 108.6 . . ?
C41 C40 H40 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C36 112.8(3) . . ?
C45 C43 C44 111.2(3) . . ?
C36 C43 C44 110.6(3) . . ?
C45 C43 H43 107.3 . . ?
C36 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 115.3(2) . . ?
C51 C46 B1 121.1(2) . . ?
C47 C46 B1 123.5(2) . . ?
C48 C47 C46 122.2(3) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 C52 118.7(3) . . ?
C47 C48 C52 120.3(3) . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 C53 119.4(3) . . ?
C51 C50 C53 120.2(3) . . ?
C50 C51 C46 122.8(2) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
F2 C52 F1 120.1(7) . . ?
F2 C52 F3 98.1(7) . . ?
F1 C52 F3 97.9(6) . . ?
F2 C52 C48 114.8(6) . . ?
F1 C52 C48 112.5(3) . . ?
F3 C52 C48 110.3(4) . . ?
F5 C53 F6 105.7(4) . . ?
F5 C53 F4 108.8(4) . . ?
F6 C53 F4 102.5(4) . . ?
F5 C53 C50 114.2(4) . . ?
F6 C53 C50 112.1(3) . . ?
F4 C53 C50 112.5(3) . . ?
C55 C54 C59 115.5(2) . . ?
C55 C54 B1 121.6(2) . . ?
C59 C54 B1 122.4(2) . . ?
C54 C55 C56 122.5(3) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 C60 118.7(3) . . ?
C55 C56 C60 120.6(3) . . ?
C58 C57 C56 118.4(3) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C57 C58 C59 120.5(3) . . ?
C57 C58 C61 119.5(3) . . ?
C59 C58 C61 120.0(3) . . ?
C58 C59 C54 122.5(2) . . ?
C58 C59 H59 118.7 . . ?
C54 C59 H59 118.7 . . ?
F7 C60 F9 103.7(4) . . ?
F7 C60 F8 110.0(4) . . ?
F9 C60 F8 105.0(4) . . ?
F7 C60 C56 114.7(3) . . ?
F9 C60 C56 111.7(4) . . ?
F8 C60 C56 111.1(4) . . ?
F11 C61 F12 105.1(3) . . ?
F11 C61 F10 102.4(4) . . ?
F12 C61 F10 110.7(4) . . ?
F11 C61 C58 112.3(3) . . ?
F12 C61 C58 112.7(3) . . ?
F10 C61 C58 112.9(4) . . ?
C63 C62 C67 115.6(2) . . ?
C63 C62 B1 120.0(2) . . ?
C67 C62 B1 123.9(2) . . ?
C64 C63 C62 122.6(3) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 120.3(3) . . ?
C63 C64 C68 120.0(3) . . ?
C65 C64 C68 119.6(3) . . ?
C66 C65 C64 118.4(3) . . ?
C66 C65 H65 120.8 . . ?
C64 C65 H65 120.8 . . ?
C65 C66 C67 120.6(2) . . ?
C65 C66 C69 120.0(2) . . ?
C67 C66 C69 119.4(2) . . ?
C66 C67 C62 122.4(2) . . ?
C66 C67 H67 118.8 . . ?
C62 C67 H67 118.8 . . ?
F14 C68 F13 105.7(6) . . ?
F14 C68 F15 105.7(4) . . ?
F13 C68 F15 106.5(4) . . ?
F14 C68 C64 114.9(4) . . ?
F13 C68 C64 114.5(3) . . ?
F15 C68 C64 109.0(6) . . ?
F17 C69 F18 107.9(8) . . ?
F17 C69 F16 106.5(5) . . ?
F18 C69 F16 99.0(8) . . ?
F17 C69 C66 116.2(6) . . ?
F18 C69 C66 113.0(2) . . ?
F16 C69 C66 112.7(4) . . ?
C75 C70 C71 115.5(2) . . ?
C75 C70 B1 122.2(2) . . ?
C71 C70 B1 122.1(2) . . ?
C72 C71 C70 122.4(2) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C73 C72 C71 120.5(2) . . ?
C73 C72 C76 118.8(2) . . ?
C71 C72 C76 120.7(3) . . ?
C72 C73 C74 118.5(2) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C73 C74 C75 120.4(3) . . ?
C73 C74 C77 121.0(3) . . ?
C75 C74 C77 118.5(3) . . ?
C74 C75 C70 122.7(2) . . ?
C74 C75 H75 118.6 . . ?
C70 C75 H75 118.6 . . ?
F19 C76 F20 106.3(3) . . ?
F19 C76 F21 104.6(4) . . ?
F20 C76 F21 104.7(3) . . ?
F19 C76 C72 114.5(2) . . ?
F20 C76 C72 113.7(3) . . ?
F21 C76 C72 112.2(3) . . ?
F24 C77 F22 111.3(4) . . ?
F24 C77 F23 101.8(3) . . ?
F22 C77 F23 103.1(3) . . ?
F24 C77 C74 114.6(3) . . ?
F22 C77 C74 113.3(3) . . ?
F23 C77 C74 111.4(3) . . ?
C41' C40' C42' 106.2(12) . . ?
F14' C68' F13' 113(2) . . ?
F14' C68' F15' 101.0(19) . . ?
F13' C68' F15' 106(3) . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1586835'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H63 As B F24'
_chemical_formula_weight         1421.91

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   19.0845(17)
_cell_length_b                   19.3689(16)
_cell_length_c                   19.0896(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.786(3)
_cell_angle_gamma                90
_cell_volume                     6790.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24252
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5971
_reflns_number_gt                5117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3v2'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+9.0020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5971
_refine_ls_number_parameters     583
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As -0.01421(3) 0.44936(2) 0.23633(4) 0.03368(19) Uani 0.5 1 d . U P . .
B1 B 1.000000 0.93923(17) 0.250000 0.0279(7) Uani 1 2 d S T P . .
C1 C 0.1515(3) 0.5641(2) 0.4108(3) 0.1129(19) Uani 1 1 d . . . . .
H1A H 0.173922 0.561109 0.371555 0.169 Uiso 1 1 calc R U . . .
H1B H 0.175068 0.532505 0.448681 0.169 Uiso 1 1 calc R U . . .
H1C H 0.156196 0.610254 0.429717 0.169 Uiso 1 1 calc R U . . .
C2 C 0.0719(3) 0.5457(2) 0.3832(2) 0.1013(17) Uani 1 1 d . . . . .
H2 H 0.069523 0.496144 0.372240 0.122 Uiso 1 1 calc R U . . .
C3 C 0.0328(4) 0.5566(4) 0.4411(3) 0.194(4) Uani 1 1 d . . . . .
H3A H 0.033177 0.604799 0.452819 0.291 Uiso 1 1 calc R U . . .
H3B H 0.056979 0.530969 0.483952 0.291 Uiso 1 1 calc R U . . .
H3C H -0.016571 0.540894 0.423502 0.291 Uiso 1 1 calc R U . . .
C4 C 0.03372(15) 0.58203(14) 0.31431(16) 0.0546(7) Uani 1 1 d . . . . .
C5 C 0.03164(16) 0.65376(14) 0.31253(18) 0.0585(8) Uani 1 1 d . . . . .
H4 H 0.052331 0.678257 0.355023 0.070 Uiso 1 1 calc R U . . .
C6 C 0.000000 0.68933(19) 0.250000 0.0561(10) Uani 1 2 d S T P . .
H5 H -0.000003 0.737343 0.250002 0.067 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.54790(16) 0.250000 0.0442(8) Uani 1 2 d S T P . .
C8 C 0.03958(13) 0.39918(13) 0.18474(14) 0.0436(6) Uani 1 1 d . . . . .
C9 C 0.11216(14) 0.41235(15) 0.18370(16) 0.0524(7) Uani 1 1 d . . . . .
C10 C 0.13952(18) 0.3713(2) 0.1381(2) 0.0772(10) Uani 1 1 d . . . . .
H9 H 0.186702 0.379017 0.135011 0.093 Uiso 1 1 calc R U . . .
C11 C 0.0989(2) 0.3191(2) 0.0968(2) 0.0929(13) Uani 1 1 d . . . . .
H10 H 0.119415 0.291542 0.067699 0.112 Uiso 1 1 calc R U . . .
C12 C 0.02862(19) 0.3078(2) 0.0987(2) 0.0804(11) Uani 1 1 d . . . . .
H11 H 0.001739 0.272914 0.070101 0.096 Uiso 1 1 calc R U . . .
C13 C -0.00357(15) 0.34748(16) 0.14240(16) 0.0557(7) Uani 1 1 d . . . . .
C14 C 0.15927(16) 0.46672(17) 0.2290(2) 0.0649(8) Uani 1 1 d . . . . .
H13 H 0.131838 0.486575 0.260678 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1749(3) 0.5247(3) 0.1825(4) 0.137(2) Uani 1 1 d . . . . .
H14A H 0.203058 0.507378 0.151637 0.205 Uiso 1 1 calc R U . . .
H14B H 0.201815 0.560368 0.213362 0.205 Uiso 1 1 calc R U . . .
H14C H 0.129870 0.543305 0.153128 0.205 Uiso 1 1 calc R U . . .
C16 C 0.22992(18) 0.4369(2) 0.2785(3) 0.0859(12) Uani 1 1 d . . . . .
H15A H 0.218556 0.399186 0.306152 0.129 Uiso 1 1 calc R U . . .
H15B H 0.255108 0.472164 0.311119 0.129 Uiso 1 1 calc R U . . .
H15C H 0.260310 0.420753 0.249305 0.129 Uiso 1 1 calc R U . . .
C17 C -0.08280(16) 0.33455(19) 0.13941(19) 0.0691(9) Uani 1 1 d . . . . .
H16 H -0.096665 0.370344 0.169375 0.083 Uiso 1 1 calc R U . . .
C18 C -0.0931(2) 0.2658(3) 0.1733(3) 0.1054(15) Uani 1 1 d . . . . .
H17A H -0.078179 0.229125 0.146684 0.158 Uiso 1 1 calc R U . . .
H17B H -0.143478 0.259987 0.171552 0.158 Uiso 1 1 calc R U . . .
H17C H -0.064113 0.264770 0.222987 0.158 Uiso 1 1 calc R U . . .
C19 C -0.1324(2) 0.3430(3) 0.0636(2) 0.1072(16) Uani 1 1 d . . . . .
H18A H -0.122857 0.306859 0.032937 0.161 Uiso 1 1 calc R U . . .
H18B H -0.123611 0.386971 0.044412 0.161 Uiso 1 1 calc R U . . .
H18C H -0.182157 0.340406 0.065088 0.161 Uiso 1 1 calc R U . . .
C20 C 0.93239(10) 0.88509(10) 0.24412(11) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.89172(11) 0.85963(11) 0.17694(11) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.897936 0.879415 0.134649 0.034 Uiso 1 1 calc R U . . .
C22 C 0.84229(11) 0.80577(11) 0.17094(12) 0.0308(5) Uani 1 1 d . . . . .
C23 C 0.83153(12) 0.77451(11) 0.23202(12) 0.0340(5) Uani 1 1 d . . . . .
H22 H 0.798506 0.738450 0.228107 0.041 Uiso 1 1 calc R U . . .
C24 C 0.87161(12) 0.79859(11) 0.29975(12) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.92037(11) 0.85272(11) 0.30532(11) 0.0303(5) Uani 1 1 d . . . . .
H24 H 0.945977 0.868032 0.351337 0.036 Uiso 1 1 calc R U . . .
C26 C 0.80318(12) 0.78142(13) 0.09618(13) 0.0385(5) Uani 1 1 d . . . . .
C27 C 0.86234(16) 0.76383(14) 0.36680(15) 0.0490(7) Uani 1 1 d . . . . .
C28 C 1.01458(11) 0.99081(10) 0.32023(12) 0.0302(5) Uani 1 1 d . . . . .
C29 C 1.08402(12) 1.01726(12) 0.35252(14) 0.0399(5) Uani 1 1 d . . . . .
H28 H 1.122673 1.002788 0.335187 0.048 Uiso 1 1 calc R U . . .
C30 C 1.09743(14) 1.06426(14) 0.40938(16) 0.0518(7) Uani 1 1 d . . . . .
C31 C 1.04136(15) 1.08801(14) 0.43583(16) 0.0540(7) Uani 1 1 d . . . . .
H30 H 1.050234 1.119483 0.474039 0.065 Uiso 1 1 calc R U . . .
C32 C 0.97189(14) 1.06403(13) 0.40433(14) 0.0443(6) Uani 1 1 d . . . . .
C33 C 0.95922(12) 1.01603(11) 0.34788(13) 0.0352(5) Uani 1 1 d . . . . .
H32 H 0.911963 1.000253 0.327928 0.042 Uiso 1 1 calc R U . . .
C34 C 1.17360(19) 1.0878(3) 0.4430(3) 0.0866(14) Uani 1 1 d . . . . .
C35 C 0.91031(19) 1.09082(18) 0.4302(2) 0.0665(9) Uani 1 1 d . . . . .
F1 F 0.84919(8) 0.75724(8) 0.05987(8) 0.0505(4) Uani 1 1 d . U . A 1
F2 F 0.75584(9) 0.73090(9) 0.09633(9) 0.0632(5) Uani 1 1 d . U . B 1
F3 F 0.76587(8) 0.83184(8) 0.05471(8) 0.0559(4) Uani 1 1 d . U . C 1
F4 F 0.8004(2) 0.7814(4) 0.3816(3) 0.0880(11) Uani 0.7 1 d . U P D 1
F5 F 0.8536(5) 0.6969(2) 0.3595(3) 0.091(2) Uani 0.7 1 d . U P D 1
F6 F 0.9122(3) 0.7811(3) 0.4278(2) 0.0727(15) Uani 0.7 1 d . U P D 1
F7 F 1.1786(2) 1.1537(3) 0.4632(5) 0.0826(13) Uani 0.6 1 d . U P E 1
F8 F 1.2057(10) 1.0600(10) 0.5040(18) 0.098(7) Uani 0.2 1 d . U P E 1
F9 F 1.2101(13) 1.1000(14) 0.3936(17) 0.098(7) Uani 0.25 1 d . U P E 1
F10 F 0.9276(5) 1.1323(9) 0.4849(8) 0.110(4) Uani 0.509(3) 1 d . U P F 1
F11 F 0.8637(8) 1.1291(8) 0.3771(9) 0.117(4) Uani 0.509(3) 1 d . U P F 1
F12 F 0.8680(7) 1.0381(6) 0.4434(9) 0.084(3) Uani 0.509(3) 1 d . U P F 1
F4A F 0.8471(13) 0.8087(6) 0.4110(7) 0.082(4) Uani 0.2 1 d . U P D 2
F5A F 0.8030(8) 0.7313(13) 0.3569(7) 0.082(4) Uani 0.2 1 d . U P D 2
F6A F 0.9242(11) 0.7536(9) 0.4123(7) 0.061(4) Uani 0.2 1 d . U P D 2
F7A F 1.1832(9) 1.0827(9) 0.5302(7) 0.070(4) Uani 0.25 1 d . U P E 2
F8A F 1.2256(10) 1.0429(14) 0.4361(10) 0.072(6) Uani 0.25 1 d . U P E 2
F9A F 1.1974(6) 1.1302(8) 0.4182(11) 0.090(4) Uani 0.3 1 d . U P E 2
F10A F 0.9149(14) 1.1573(11) 0.443(2) 0.058(6) Uani 0.138(3) 1 d . U P F 2
F12A F 0.903(2) 1.062(2) 0.489(2) 0.087(6) Uani 0.138(3) 1 d . U P F 2
F11A F 0.8434(13) 1.091(2) 0.3743(19) 0.078(7) Uani 0.138(3) 1 d . U P F 2
F10B F 0.9331(8) 1.0962(9) 0.5079(6) 0.078(3) Uani 0.353(3) 1 d . U P F 3
F11B F 0.8908(10) 1.1514(10) 0.4066(10) 0.091(5) Uani 0.353(3) 1 d . U P F 3
F12B F 0.8524(8) 1.0550(8) 0.4142(11) 0.077(4) Uani 0.353(3) 1 d . U P F 3
F6B F 0.8952(13) 0.7037(9) 0.3771(11) 0.138(7) Uani 0.3 1 d . U P D 3
F7B F 1.1825(5) 1.1175(10) 0.5064(10) 0.074(3) Uani 0.25 1 d . U P E 3
F8B F 1.2190(5) 1.0385(6) 0.4630(5) 0.086(3) Uani 0.6 1 d . U P E 3
F9B F 1.1993(10) 1.1215(8) 0.3714(9) 0.068(3) Uani 0.3 1 d . U P E 3


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As1 0.6424(8) 2 ?
As1 C8 1.876(3) . ?
As1 C7 1.935(3) . ?
As1 C8 1.961(3) 2 ?
B1 C28 1.634(3) . ?
B1 C28 1.634(3) 2_755 ?
B1 C20 1.643(3) . ?
B1 C20 1.643(3) 2_755 ?
C1 C2 1.509(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.495(5) . ?
C2 C3 1.508(9) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C7 1.389(3) . ?
C4 C5 1.390(4) . ?
C5 C6 1.368(4) . ?
C5 H4 0.9300 . ?
C6 H5 0.9300 . ?
C8 C13 1.404(4) . ?
C8 C9 1.414(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.497(5) . ?
C10 C11 1.382(5) . ?
C10 H9 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H10 0.9300 . ?
C12 C13 1.394(4) . ?
C12 H11 0.9300 . ?
C13 C17 1.518(4) . ?
C14 C15 1.510(6) . ?
C14 C16 1.533(5) . ?
C14 H13 0.9800 . ?
C15 H14A 0.9600 . ?
C15 H14B 0.9600 . ?
C15 H14C 0.9600 . ?
C16 H15A 0.9600 . ?
C16 H15B 0.9600 . ?
C16 H15C 0.9600 . ?
C17 C19 1.507(5) . ?
C17 C18 1.516(6) . ?
C17 H16 0.9800 . ?
C18 H17A 0.9600 . ?
C18 H17B 0.9600 . ?
C18 H17C 0.9600 . ?
C19 H18A 0.9600 . ?
C19 H18B 0.9600 . ?
C19 H18C 0.9600 . ?
C20 C21 1.396(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.390(3) . ?
C21 H20 0.9300 . ?
C22 C23 1.378(3) . ?
C22 C26 1.496(3) . ?
C23 C24 1.392(3) . ?
C23 H22 0.9300 . ?
C24 C25 1.387(3) . ?
C24 C27 1.499(3) . ?
C25 H24 0.9300 . ?
C26 F2 1.332(3) . ?
C26 F3 1.334(3) . ?
C26 F1 1.342(3) . ?
C27 F5A 1.264(10) . ?
C27 F6A 1.277(18) . ?
C27 F4A 1.298(11) . ?
C27 F6B 1.312(14) . ?
C27 F5 1.310(5) . ?
C27 F6 1.331(6) . ?
C27 F4 1.332(4) . ?
C28 C33 1.392(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.386(4) . ?
C29 H28 0.9300 . ?
C30 C31 1.381(4) . ?
C30 C34 1.492(4) . ?
C31 C32 1.379(4) . ?
C31 H30 0.9300 . ?
C32 C33 1.394(3) . ?
C32 C35 1.487(4) . ?
C33 H32 0.9300 . ?
C34 F9A 1.105(13) . ?
C34 F8B 1.276(11) . ?
C34 F8 1.28(2) . ?
C34 F7B 1.308(12) . ?
C34 F7 1.330(6) . ?
C34 F9 1.34(3) . ?
C34 F8A 1.35(2) . ?
C34 F7A 1.627(15) . ?
C34 F9B 1.703(18) . ?
C35 F12B 1.270(13) . ?
C35 F11B 1.276(15) . ?
C35 F10 1.287(8) . ?
C35 F12A 1.30(2) . ?
C35 F10A 1.31(2) . ?
C35 F12 1.367(12) . ?
C35 F11 1.371(14) . ?
C35 F11A 1.42(3) . ?
C35 F10B 1.430(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 As1 C8 87.99(15) 2 . ?
As1 As1 C7 80.45(2) 2 . ?
C8 As1 C7 120.34(9) . . ?
As1 As1 C8 72.90(15) 2 2 ?
C8 As1 C8 115.55(15) . 2 ?
C7 As1 C8 116.10(8) . 2 ?
C28 B1 C28 104.6(2) . 2_755 ?
C28 B1 C20 113.68(10) . . ?
C28 B1 C20 112.27(10) 2_755 . ?
C28 B1 C20 112.27(10) . 2_755 ?
C28 B1 C20 113.68(10) 2_755 2_755 ?
C20 B1 C20 100.7(2) . 2_755 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C1 113.6(4) . . ?
C4 C2 C3 111.0(5) . . ?
C1 C2 C3 111.3(4) . . ?
C4 C2 H2 106.9 . . ?
C1 C2 H2 106.9 . . ?
C3 C2 H2 106.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C4 C5 116.8(3) . . ?
C7 C4 C2 123.4(3) . . ?
C5 C4 C2 119.8(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H4 119.1 . . ?
C4 C5 H4 119.1 . . ?
C5 C6 C5 119.5(4) 2 . ?
C5 C6 H5 120.2 2 . ?
C5 C6 H5 120.2 . . ?
C4 C7 C4 123.1(3) 2 . ?
C4 C7 As1 109.63(15) 2 . ?
C4 C7 As1 127.08(17) . . ?
C4 C7 As1 127.08(17) 2 2 ?
C4 C7 As1 109.63(15) . 2 ?
As1 C7 As1 19.10(4) . 2 ?
C13 C8 C9 123.0(2) . . ?
C13 C8 As1 110.65(19) . . ?
C9 C8 As1 126.3(2) . . ?
C13 C8 As1 124.5(2) . 2 ?
C9 C8 As1 111.6(2) . 2 ?
As1 C8 As1 19.11(3) . 2 ?
C10 C9 C8 116.4(3) . . ?
C10 C9 C14 119.9(3) . . ?
C8 C9 C14 123.7(2) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H9 119.0 . . ?
C9 C10 H9 119.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H10 119.9 . . ?
C10 C11 H10 119.9 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H11 119.3 . . ?
C13 C12 H11 119.3 . . ?
C12 C13 C8 116.9(3) . . ?
C12 C13 C17 118.9(3) . . ?
C8 C13 C17 124.1(3) . . ?
C9 C14 C15 111.6(4) . . ?
C9 C14 C16 112.4(3) . . ?
C15 C14 C16 111.1(3) . . ?
C9 C14 H13 107.1 . . ?
C15 C14 H13 107.1 . . ?
C16 C14 H13 107.1 . . ?
C14 C15 H14A 109.5 . . ?
C14 C15 H14B 109.5 . . ?
H14A C15 H14B 109.5 . . ?
C14 C15 H14C 109.5 . . ?
H14A C15 H14C 109.5 . . ?
H14B C15 H14C 109.5 . . ?
C14 C16 H15A 109.5 . . ?
C14 C16 H15B 109.5 . . ?
H15A C16 H15B 109.5 . . ?
C14 C16 H15C 109.5 . . ?
H15A C16 H15C 109.5 . . ?
H15B C16 H15C 109.5 . . ?
C19 C17 C18 112.6(4) . . ?
C19 C17 C13 112.1(3) . . ?
C18 C17 C13 111.8(3) . . ?
C19 C17 H16 106.6 . . ?
C18 C17 H16 106.6 . . ?
C13 C17 H16 106.6 . . ?
C17 C18 H17A 109.5 . . ?
C17 C18 H17B 109.5 . . ?
H17A C18 H17B 109.5 . . ?
C17 C18 H17C 109.5 . . ?
H17A C18 H17C 109.5 . . ?
H17B C18 H17C 109.5 . . ?
C17 C19 H18A 109.5 . . ?
C17 C19 H18B 109.5 . . ?
H18A C19 H18B 109.5 . . ?
C17 C19 H18C 109.5 . . ?
H18A C19 H18C 109.5 . . ?
H18B C19 H18C 109.5 . . ?
C21 C20 C25 115.62(18) . . ?
C21 C20 B1 121.22(16) . . ?
C25 C20 B1 122.23(15) . . ?
C22 C21 C20 122.4(2) . . ?
C22 C21 H20 118.8 . . ?
C20 C21 H20 118.8 . . ?
C23 C22 C21 120.93(19) . . ?
C23 C22 C26 121.2(2) . . ?
C21 C22 C26 117.8(2) . . ?
C22 C23 C24 117.9(2) . . ?
C22 C23 H22 121.0 . . ?
C24 C23 H22 121.0 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 C27 120.5(2) . . ?
C23 C24 C27 118.7(2) . . ?
C24 C25 C20 122.28(19) . . ?
C24 C25 H24 118.9 . . ?
C20 C25 H24 118.9 . . ?
F2 C26 F3 106.62(18) . . ?
F2 C26 F1 106.51(19) . . ?
F3 C26 F1 105.5(2) . . ?
F2 C26 C22 113.1(2) . . ?
F3 C26 C22 112.49(19) . . ?
F1 C26 C22 112.09(18) . . ?
F5A C27 F6A 130.5(10) . . ?
F5A C27 F4A 94.7(11) . . ?
F6A C27 F4A 89.5(10) . . ?
F5 C27 F6 112.5(4) . . ?
F5 C27 F4 100.4(4) . . ?
F6 C27 F4 102.3(4) . . ?
F5A C27 C24 113.9(6) . . ?
F6A C27 C24 110.4(8) . . ?
F4A C27 C24 110.7(5) . . ?
F6B C27 C24 111.4(7) . . ?
F5 C27 C24 113.3(3) . . ?
F6 C27 C24 114.3(3) . . ?
F4 C27 C24 112.6(3) . . ?
C33 C28 C29 115.5(2) . . ?
C33 C28 B1 123.26(16) . . ?
C29 C28 B1 121.01(18) . . ?
C30 C29 C28 122.5(2) . . ?
C30 C29 H28 118.8 . . ?
C28 C29 H28 118.8 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 C34 120.1(3) . . ?
C29 C30 C34 119.2(3) . . ?
C32 C31 C30 118.5(2) . . ?
C32 C31 H30 120.8 . . ?
C30 C31 H30 120.8 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 C35 119.4(2) . . ?
C33 C32 C35 120.2(2) . . ?
C28 C33 C32 122.5(2) . . ?
C28 C33 H32 118.7 . . ?
C32 C33 H32 118.7 . . ?
F8B C34 F7B 98.4(9) . . ?
F8 C34 F7 99.3(11) . . ?
F8 C34 F9 120.2(16) . . ?
F7 C34 F9 91.5(12) . . ?
F9A C34 F8A 92.2(13) . . ?
F9A C34 C30 120.5(8) . . ?
F8B C34 C30 113.8(6) . . ?
F8 C34 C30 115.7(9) . . ?
F7B C34 C30 113.5(6) . . ?
F7 C34 C30 113.8(3) . . ?
F9 C34 C30 112.6(11) . . ?
F8A C34 C30 114.6(9) . . ?
F9A C34 F7A 122.6(11) . . ?
F8A C34 F7A 100.3(10) . . ?
C30 C34 F7A 104.3(6) . . ?
F8B C34 F9B 101.8(8) . . ?
F7B C34 F9B 125.5(12) . . ?
C30 C34 F9B 103.3(6) . . ?
F12B C35 F11B 105.5(10) . . ?
F12A C35 F10A 106.6(18) . . ?
F10 C35 F12 110.5(8) . . ?
F10 C35 F11 103.5(7) . . ?
F12 C35 F11 104.1(7) . . ?
F12A C35 F11A 111.1(18) . . ?
F10A C35 F11A 97.8(16) . . ?
F12B C35 F10B 106.8(9) . . ?
F11B C35 F10B 106.0(8) . . ?
F12B C35 C32 116.4(6) . . ?
F11B C35 C32 112.6(7) . . ?
F10 C35 C32 115.9(5) . . ?
F12A C35 C32 114.9(10) . . ?
F10A C35 C32 112.7(12) . . ?
F12 C35 C32 111.1(6) . . ?
F11 C35 C32 110.8(6) . . ?
F11A C35 C32 112.4(11) . . ?
F10B C35 C32 108.9(6) . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048



