# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_erk8233
_database_code_depnum_ccdc_archive 'CCDC 1487577'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H43 B2 Cl2 F20 P'
_chemical_formula_weight         1111.30

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1634(2)
_cell_length_b                   14.7985(3)
_cell_length_c                   17.1628(4)
_cell_angle_alpha                96.740(1)
_cell_angle_beta                 97.620(1)
_cell_angle_gamma                105.399(1)
_cell_volume                     2435.04(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6188
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23728
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8454
_reflns_number_gt                6396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The dichloromethane is disordered over two positions.  Several restraints (SADI,
 SAME, ISOR and SIMU) were used in order to improve refinement stability.
 
 The hydrogens at B1 and P1 atoms were refined freely.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0151P)²+5.0012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8454
_refine_ls_number_parameters     694
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6358(3) 0.6966(2) 0.29282(19) 0.0292(7) Uani 1 1 d . . .
H1 H 0.6791 0.6442 0.2953 0.035 Uiso 1 1 calc R . .
C2 C 0.5282(3) 0.6915(3) 0.3475(2) 0.0334(8) Uani 1 1 d . . .
H2A H 0.4485 0.6362 0.3260 0.040 Uiso 1 1 calc R . .
H2B H 0.4958 0.7483 0.3474 0.040 Uiso 1 1 calc R . .
C3 C 0.5819(4) 0.6845(3) 0.4333(2) 0.0349(8) Uani 1 1 d . . .
H3A H 0.6659 0.7371 0.4536 0.042 Uiso 1 1 calc R . .
H3B H 0.6070 0.6251 0.4341 0.042 Uiso 1 1 calc R . .
C4 C 0.4761(4) 0.6876(4) 0.4884(2) 0.0534(11) Uani 1 1 d . . .
H4A H 0.4501 0.7466 0.4871 0.064 Uiso 1 1 calc R . .
H4B H 0.3925 0.6345 0.4685 0.064 Uiso 1 1 calc R . .
C5 C 0.5296(4) 0.6818(3) 0.5735(2) 0.0427(9) Uani 1 1 d . . .
C6 C 0.5007(5) 0.5968(3) 0.6022(3) 0.0545(11) Uani 1 1 d . . .
H6 H 0.4449 0.5416 0.5682 0.065 Uiso 1 1 calc R . .
C7 C 0.5511(6) 0.5905(4) 0.6788(3) 0.0681(14) Uani 1 1 d . . .
H7 H 0.5311 0.5314 0.6965 0.082 Uiso 1 1 calc R . .
C8 C 0.6302(6) 0.6700(4) 0.7295(3) 0.0700(15) Uani 1 1 d . . .
H8 H 0.6632 0.6657 0.7823 0.084 Uiso 1 1 calc R . .
C9 C 0.6620(5) 0.7567(4) 0.7034(3) 0.0656(13) Uani 1 1 d . . .
H9 H 0.7172 0.8115 0.7380 0.079 Uiso 1 1 calc R . .
C10 C 0.6111(5) 0.7618(3) 0.6250(3) 0.0525(11) Uani 1 1 d . . .
H10 H 0.6327 0.8206 0.6069 0.063 Uiso 1 1 calc R . .
B1 B 0.7487(4) 0.7969(3) 0.2953(2) 0.0299(8) Uani 1 1 d . . .
H01 H 0.708(4) 0.806(2) 0.225(2) 0.041(10) Uiso 1 1 d . . .
C11 C 0.7317(3) 0.8861(2) 0.3544(2) 0.0307(8) Uani 1 1 d . . .
F12 F 0.8870(2) 0.85662(16) 0.45804(13) 0.0473(6) Uani 1 1 d . . .
C12 C 0.7981(4) 0.9056(3) 0.4330(2) 0.0368(8) Uani 1 1 d . . .
F13 F 0.8452(3) 0.98376(18) 0.56633(13) 0.0628(7) Uani 1 1 d . . .
C13 C 0.7787(4) 0.9711(3) 0.4910(2) 0.0442(10) Uani 1 1 d . . .
F14 F 0.6638(3) 1.08560(17) 0.52665(15) 0.0659(7) Uani 1 1 d . . .
C14 C 0.6867(4) 1.0222(3) 0.4713(2) 0.0444(10) Uani 1 1 d . . .
F15 F 0.5340(2) 1.05891(16) 0.37426(15) 0.0553(6) Uani 1 1 d . . .
C15 C 0.6210(4) 1.0079(2) 0.3943(2) 0.0386(9) Uani 1 1 d . . .
F16 F 0.5811(2) 0.93667(15) 0.26307(12) 0.0416(5) Uani 1 1 d . . .
C16 C 0.6460(3) 0.9427(2) 0.3376(2) 0.0327(8) Uani 1 1 d . . .
C21 C 0.9103(3) 0.8048(2) 0.2940(2) 0.0309(8) Uani 1 1 d . . .
F22 F 0.9325(2) 0.93762(15) 0.22752(14) 0.0472(6) Uani 1 1 d . . .
C22 C 0.9915(4) 0.8776(3) 0.2624(2) 0.0358(8) Uani 1 1 d . . .
F23 F 1.2056(2) 0.96691(18) 0.23365(16) 0.0622(7) Uani 1 1 d . . .
C23 C 1.1328(4) 0.8946(3) 0.2657(2) 0.0418(9) Uani 1 1 d . . .
F24 F 1.3371(2) 0.85608(18) 0.30973(15) 0.0592(7) Uani 1 1 d . . .
C24 C 1.1999(3) 0.8390(3) 0.3039(2) 0.0407(9) Uani 1 1 d . . .
F25 F 1.1919(2) 0.71522(17) 0.37857(15) 0.0551(6) Uani 1 1 d . . .
C25 C 1.1255(4) 0.7672(3) 0.3376(2) 0.0390(9) Uani 1 1 d . . .
F26 F 0.9194(2) 0.68032(15) 0.36932(14) 0.0468(5) Uani 1 1 d . . .
C26 C 0.9838(4) 0.7508(3) 0.3320(2) 0.0348(8) Uani 1 1 d . . .
B2 B 0.6127(4) 0.7211(3) 0.2047(2) 0.0303(8) Uani 1 1 d . . .
C31 C 0.4787(3) 0.7488(2) 0.1636(2) 0.0317(8) Uani 1 1 d . . .
F32 F 0.6189(2) 0.87633(15) 0.11333(13) 0.0450(5) Uani 1 1 d . . .
C32 C 0.4914(4) 0.8233(3) 0.1202(2) 0.0362(8) Uani 1 1 d . . .
F33 F 0.4034(3) 0.92722(17) 0.04741(16) 0.0616(7) Uani 1 1 d . . .
C33 C 0.3816(4) 0.8513(3) 0.0856(2) 0.0408(9) Uani 1 1 d . . .
F34 F 0.1410(2) 0.82886(19) 0.05819(17) 0.0658(7) Uani 1 1 d . . .
C34 C 0.2486(4) 0.8015(3) 0.0904(2) 0.0433(9) Uani 1 1 d . . .
F35 F 0.0991(2) 0.67417(18) 0.13510(15) 0.0570(6) Uani 1 1 d . . .
C35 C 0.2292(4) 0.7245(3) 0.1298(2) 0.0407(9) Uani 1 1 d . . .
F36 F 0.3122(2) 0.62266(15) 0.20114(13) 0.0460(5) Uani 1 1 d . . .
C36 C 0.3417(3) 0.6998(2) 0.1644(2) 0.0332(8) Uani 1 1 d . . .
C41 C 0.6668(3) 0.6579(2) 0.1392(2) 0.0321(8) Uani 1 1 d . . .
F42 F 0.8331(2) 0.78429(15) 0.10267(13) 0.0477(6) Uani 1 1 d . . .
C42 C 0.7655(4) 0.6901(3) 0.0927(2) 0.0364(8) Uani 1 1 d . . .
F43 F 0.8977(3) 0.6702(2) -0.00852(15) 0.0689(8) Uani 1 1 d . . .
C43 C 0.8026(4) 0.6330(3) 0.0357(2) 0.0459(10) Uani 1 1 d . . .
F44 F 0.7767(3) 0.4797(2) -0.03215(16) 0.0757(8) Uani 1 1 d . . .
C44 C 0.7398(4) 0.5375(3) 0.0223(2) 0.0487(10) Uani 1 1 d . . .
F45 F 0.5796(3) 0.40596(16) 0.05403(16) 0.0672(7) Uani 1 1 d . . .
C45 C 0.6410(4) 0.5004(3) 0.0659(2) 0.0434(9) Uani 1 1 d . . .
F46 F 0.5060(2) 0.51920(15) 0.16243(14) 0.0528(6) Uani 1 1 d . . .
C46 C 0.6060(4) 0.5605(3) 0.1223(2) 0.0376(8) Uani 1 1 d . . .
P1 P 0.94348(10) 0.31200(7) 0.27816(6) 0.0384(2) Uani 1 1 d . . .
H02 H 1.050(4) 0.287(3) 0.262(2) 0.052(11) Uiso 1 1 d . . .
C51 C 0.9611(4) 0.3196(3) 0.3888(2) 0.0527(11) Uani 1 1 d . . .
C52 C 0.9246(7) 0.2206(4) 0.4126(3) 0.0887(18) Uani 1 1 d . . .
H52A H 0.9749 0.1824 0.3862 0.133 Uiso 1 1 calc R . .
H52B H 0.8259 0.1905 0.3970 0.133 Uiso 1 1 calc R . .
H52C H 0.9501 0.2260 0.4699 0.133 Uiso 1 1 calc R . .
C53 C 1.1140(5) 0.3670(4) 0.4268(3) 0.0772(16) Uani 1 1 d . . .
H53A H 1.1412 0.4322 0.4173 0.116 Uiso 1 1 calc R . .
H53B H 1.1718 0.3325 0.4033 0.116 Uiso 1 1 calc R . .
H53C H 1.1252 0.3660 0.4837 0.116 Uiso 1 1 calc R . .
C54 C 0.8698(5) 0.3762(4) 0.4235(3) 0.0697(14) Uani 1 1 d . . .
H54A H 0.8839 0.3802 0.4810 0.104 Uiso 1 1 calc R . .
H54B H 0.7733 0.3445 0.4016 0.104 Uiso 1 1 calc R . .
H54C H 0.8947 0.4397 0.4099 0.104 Uiso 1 1 calc R . .
C55 C 0.7954(5) 0.2133(3) 0.2203(3) 0.0555(11) Uani 1 1 d . . .
C56 C 0.8317(6) 0.1197(3) 0.2284(4) 0.0853(17) Uani 1 1 d . . .
H56A H 0.7612 0.0674 0.1944 0.128 Uiso 1 1 calc R . .
H56B H 0.8358 0.1093 0.2833 0.128 Uiso 1 1 calc R . .
H56C H 0.9208 0.1235 0.2125 0.128 Uiso 1 1 calc R . .
C57 C 0.7764(6) 0.2214(4) 0.1319(3) 0.0824(17) Uani 1 1 d . . .
H57A H 0.7020 0.1677 0.1028 0.124 Uiso 1 1 calc R . .
H57B H 0.8616 0.2217 0.1121 0.124 Uiso 1 1 calc R . .
H57C H 0.7536 0.2798 0.1247 0.124 Uiso 1 1 calc R . .
C58 C 0.6596(5) 0.2126(4) 0.2517(3) 0.0815(17) Uani 1 1 d . . .
H58A H 0.6375 0.2714 0.2451 0.122 Uiso 1 1 calc R . .
H58B H 0.6711 0.2066 0.3077 0.122 Uiso 1 1 calc R . .
H58C H 0.5850 0.1594 0.2220 0.122 Uiso 1 1 calc R . .
C59 C 0.9620(5) 0.4281(3) 0.2433(3) 0.0576(12) Uani 1 1 d . . .
C60 C 1.0783(6) 0.5061(3) 0.2988(3) 0.0814(17) Uani 1 1 d . . .
H60A H 1.0952 0.5643 0.2761 0.122 Uiso 1 1 calc R . .
H60B H 1.1622 0.4862 0.3052 0.122 Uiso 1 1 calc R . .
H60C H 1.0512 0.5171 0.3504 0.122 Uiso 1 1 calc R . .
C61 C 0.8270(6) 0.4557(4) 0.2381(3) 0.0856(18) Uani 1 1 d . . .
H61A H 0.8400 0.5163 0.2193 0.128 Uiso 1 1 calc R . .
H61B H 0.8006 0.4608 0.2904 0.128 Uiso 1 1 calc R . .
H61C H 0.7546 0.4075 0.2013 0.128 Uiso 1 1 calc R . .
C62 C 1.0088(7) 0.4215(4) 0.1611(3) 0.093(2) Uani 1 1 d . . .
H62A H 0.9327 0.3809 0.1213 0.139 Uiso 1 1 calc R . .
H62B H 1.0866 0.3949 0.1638 0.139 Uiso 1 1 calc R . .
H62C H 1.0365 0.4844 0.1467 0.139 Uiso 1 1 calc R . .
C71 C 1.230(2) 1.0983(16) 0.0432(17) 0.094(5) Uani 0.53(3) 1 d PDU A 1
H71A H 1.1925 1.0931 -0.0133 0.113 Uiso 0.53(3) 1 calc PR A 1
H71B H 1.2725 1.0467 0.0480 0.113 Uiso 0.53(3) 1 calc PR A 1
Cl1 Cl 1.3615(10) 1.2051(8) 0.0703(5) 0.089(2) Uani 0.53(3) 1 d PDU A 1
Cl2 Cl 1.0912(13) 1.0772(15) 0.0935(7) 0.157(4) Uani 0.53(3) 1 d PDU A 1
C71A C 1.2034(19) 1.087(2) 0.0344(17) 0.092(6) Uani 0.47(3) 1 d PDU A 2
H71C H 1.1773 1.0931 -0.0214 0.110 Uiso 0.47(3) 1 calc PR A 2
H71D H 1.2088 1.0224 0.0368 0.110 Uiso 0.47(3) 1 calc PR A 2
Cl1A Cl 1.3631(13) 1.1699(17) 0.0762(8) 0.130(4) Uani 0.47(3) 1 d PDU A 2
Cl2A Cl 1.0838(8) 1.1121(10) 0.0898(7) 0.106(3) Uani 0.47(3) 1 d PDU A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.526(4) . ?
C1 B2 1.598(5) . ?
C1 B1 1.609(5) . ?
C1 H1 0.9900 . ?
C2 C3 1.527(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.510(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.377(6) . ?
C5 C10 1.381(6) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.362(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.380(7) . ?
C8 H8 0.9400 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
B1 C21 1.619(5) . ?
B1 C11 1.630(5) . ?
B1 B2 1.945(5) . ?
B1 H01 1.26(4) . ?
C11 C16 1.386(5) . ?
C11 C12 1.386(5) . ?
F12 C12 1.358(4) . ?
C12 C13 1.377(5) . ?
F13 C13 1.344(4) . ?
C13 C14 1.383(6) . ?
F14 C14 1.343(4) . ?
C14 C15 1.365(6) . ?
F15 C15 1.344(4) . ?
C15 C16 1.385(5) . ?
F16 C16 1.341(4) . ?
C21 C22 1.385(5) . ?
C21 C26 1.389(5) . ?
F22 C22 1.350(4) . ?
C22 C23 1.383(5) . ?
F23 C23 1.350(4) . ?
C23 C24 1.370(6) . ?
F24 C24 1.336(4) . ?
C24 C25 1.367(6) . ?
F25 C25 1.349(4) . ?
C25 C26 1.384(5) . ?
F26 C26 1.353(4) . ?
B2 C41 1.621(5) . ?
B2 C31 1.622(5) . ?
B2 H01 1.34(3) . ?
C31 C32 1.388(5) . ?
C31 C36 1.392(5) . ?
F32 C32 1.354(4) . ?
C32 C33 1.378(5) . ?
F33 C33 1.348(4) . ?
C33 C34 1.376(5) . ?
F34 C34 1.339(4) . ?
C34 C35 1.374(6) . ?
F35 C35 1.355(4) . ?
C35 C36 1.374(5) . ?
F36 C36 1.351(4) . ?
C41 C42 1.386(5) . ?
C41 C46 1.387(5) . ?
F42 C42 1.359(4) . ?
C42 C43 1.373(5) . ?
F43 C43 1.351(4) . ?
C43 C44 1.365(6) . ?
F44 C44 1.350(4) . ?
C44 C45 1.368(6) . ?
F45 C45 1.350(4) . ?
C45 C46 1.382(5) . ?
F46 C46 1.356(4) . ?
P1 C59 1.856(4) . ?
P1 C55 1.865(4) . ?
P1 C51 1.871(4) . ?
P1 H02 1.28(4) . ?
C51 C52 1.532(7) . ?
C51 C54 1.535(6) . ?
C51 C53 1.542(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C57 1.527(7) . ?
C55 C56 1.542(7) . ?
C55 C58 1.544(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 C61 1.526(7) . ?
C59 C60 1.536(7) . ?
C59 C62 1.548(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C71 Cl2 1.726(12) . ?
C71 Cl1 1.745(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71A Cl2A 1.726(13) . ?
C71A Cl1A 1.754(13) . ?
C71A H71C 0.9800 . ?
C71A H71D 0.9800 . ?

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
C2 C1 B2 123.1(3) . . ?
C2 C1 B1 118.5(3) . . ?
B2 C1 B1 74.7(2) . . ?
C2 C1 H1 111.9 . . ?
B2 C1 H1 111.9 . . ?
B1 C1 H1 111.9 . . ?
C1 C2 C3 113.9(3) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 113.0(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 . . ?
C5 C4 C3 113.1(3) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 117.7(4) . . ?
C6 C5 C4 121.4(4) . . ?
C10 C5 C4 120.9(4) . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C9 121.1(4) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C1 B1 C21 121.8(3) . . ?
C1 B1 C11 115.6(3) . . ?
C21 B1 C11 111.2(3) . . ?
C1 B1 B2 52.40(19) . . ?
C21 B1 B2 118.1(3) . . ?
C11 B1 B2 126.0(3) . . ?
C1 B1 H01 95.6(16) . . ?
C21 B1 H01 101.4(16) . . ?
C11 B1 H01 107.7(16) . . ?
B2 B1 H01 43.4(16) . . ?
C16 C11 C12 113.4(3) . . ?
C16 C11 B1 127.1(3) . . ?
C12 C11 B1 119.3(3) . . ?
F12 C12 C13 115.2(3) . . ?
F12 C12 C11 120.0(3) . . ?
C13 C12 C11 124.8(4) . . ?
F13 C13 C12 120.8(4) . . ?
F13 C13 C14 120.2(3) . . ?
C12 C13 C14 119.1(4) . . ?
F14 C14 C15 120.6(4) . . ?
F14 C14 C13 120.6(4) . . ?
C15 C14 C13 118.8(3) . . ?
F15 C15 C14 119.1(3) . . ?
F15 C15 C16 120.7(3) . . ?
C14 C15 C16 120.1(4) . . ?
F16 C16 C15 115.6(3) . . ?
F16 C16 C11 120.6(3) . . ?
C15 C16 C11 123.8(3) . . ?
C22 C21 C26 114.1(3) . . ?
C22 C21 B1 120.2(3) . . ?
C26 C21 B1 125.1(3) . . ?
F22 C22 C23 116.8(3) . . ?
F22 C22 C21 119.4(3) . . ?
C23 C22 C21 123.8(4) . . ?
F23 C23 C24 119.8(3) . . ?
F23 C23 C22 120.6(4) . . ?
C24 C23 C22 119.6(3) . . ?
F24 C24 C25 120.3(4) . . ?
F24 C24 C23 120.4(4) . . ?
C25 C24 C23 119.2(3) . . ?
F25 C25 C24 119.5(3) . . ?
F25 C25 C26 120.6(4) . . ?
C24 C25 C26 119.9(3) . . ?
F26 C26 C25 115.7(3) . . ?
F26 C26 C21 120.9(3) . . ?
C25 C26 C21 123.4(3) . . ?
C1 B2 C41 114.6(3) . . ?
C1 B2 C31 125.4(3) . . ?
C41 B2 C31 110.3(3) . . ?
C1 B2 B1 52.9(2) . . ?
C41 B2 B1 117.2(3) . . ?
C31 B2 B1 125.6(3) . . ?
C1 B2 H01 92.8(16) . . ?
C41 B2 H01 107.4(15) . . ?
C31 B2 H01 102.1(15) . . ?
B1 B2 H01 40.1(15) . . ?
C32 C31 C36 113.2(3) . . ?
C32 C31 B2 121.9(3) . . ?
C36 C31 B2 124.8(3) . . ?
F32 C32 C33 115.9(3) . . ?
F32 C32 C31 119.6(3) . . ?
C33 C32 C31 124.4(3) . . ?
F33 C33 C34 119.8(3) . . ?
F33 C33 C32 120.7(3) . . ?
C34 C33 C32 119.5(3) . . ?
F34 C34 C35 121.2(4) . . ?
F34 C34 C33 120.1(4) . . ?
C35 C34 C33 118.7(3) . . ?
F35 C35 C36 120.3(3) . . ?
F35 C35 C34 119.7(3) . . ?
C36 C35 C34 119.9(3) . . ?
F36 C36 C35 115.6(3) . . ?
F36 C36 C31 120.3(3) . . ?
C35 C36 C31 124.1(3) . . ?
C42 C41 C46 113.2(3) . . ?
C42 C41 B2 127.5(3) . . ?
C46 C41 B2 119.2(3) . . ?
F42 C42 C43 115.9(3) . . ?
F42 C42 C41 119.6(3) . . ?
C43 C42 C41 124.5(4) . . ?
F43 C43 C44 119.6(4) . . ?
F43 C43 C42 121.0(4) . . ?
C44 C43 C42 119.5(4) . . ?
F44 C44 C43 120.5(4) . . ?
F44 C44 C45 120.1(4) . . ?
C43 C44 C45 119.3(3) . . ?
F45 C45 C44 119.9(3) . . ?
F45 C45 C46 120.7(4) . . ?
C44 C45 C46 119.3(4) . . ?
F46 C46 C45 116.2(3) . . ?
F46 C46 C41 119.7(3) . . ?
C45 C46 C41 124.1(4) . . ?
C59 P1 C55 114.5(2) . . ?
C59 P1 C51 113.8(2) . . ?
C55 P1 C51 114.8(2) . . ?
C59 P1 H02 105.2(17) . . ?
C55 P1 H02 103.3(17) . . ?
C51 P1 H02 103.4(17) . . ?
C52 C51 C54 109.3(4) . . ?
C52 C51 C53 105.6(4) . . ?
C54 C51 C53 109.6(4) . . ?
C52 C51 P1 111.1(3) . . ?
C54 C51 P1 111.9(3) . . ?
C53 C51 P1 109.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 107.3(4) . . ?
C57 C55 C58 109.4(4) . . ?
C56 C55 C58 110.7(4) . . ?
C57 C55 P1 111.0(3) . . ?
C56 C55 P1 107.4(3) . . ?
C58 C55 P1 111.1(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 109.7(4) . . ?
C61 C59 C62 110.8(5) . . ?
C60 C59 C62 105.8(4) . . ?
C61 C59 P1 111.6(3) . . ?
C60 C59 P1 110.5(4) . . ?
C62 C59 P1 108.3(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl2 C71 Cl1 119.5(11) . . ?
Cl2 C71 H71A 107.4 . . ?
Cl1 C71 H71A 107.4 . . ?
Cl2 C71 H71B 107.4 . . ?
Cl1 C71 H71B 107.4 . . ?
H71A C71 H71B 107.0 . . ?
Cl2A C71A Cl1A 106.5(11) . . ?
Cl2A C71A H71C 110.4 . . ?
Cl1A C71A H71C 110.4 . . ?
Cl2A C71A H71D 110.4 . . ?
Cl1A C71A H71D 110.4 . . ?
H71C C71A H71D 108.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 C2 C3 -169.7(3) . . . . ?
B1 C1 C2 C3 -80.0(4) . . . . ?
C1 C2 C3 C4 175.4(3) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C3 C4 C5 C6 -96.3(5) . . . . ?
C3 C4 C5 C10 82.7(5) . . . . ?
C10 C5 C6 C7 -0.4(6) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C6 C5 C10 C9 -0.3(6) . . . . ?
C4 C5 C10 C9 -179.3(4) . . . . ?
C8 C9 C10 C5 0.2(7) . . . . ?
C2 C1 B1 C21 137.4(3) . . . . ?
B2 C1 B1 C21 -102.9(3) . . . . ?
C2 C1 B1 C11 -2.8(4) . . . . ?
B2 C1 B1 C11 117.0(3) . . . . ?
C2 C1 B1 B2 -119.7(3) . . . . ?
C1 B1 C11 C16 -84.0(4) . . . . ?
C21 B1 C11 C16 131.7(3) . . . . ?
B2 B1 C11 C16 -23.3(5) . . . . ?
C1 B1 C11 C12 89.6(4) . . . . ?
C21 B1 C11 C12 -54.7(4) . . . . ?
B2 B1 C11 C12 150.3(3) . . . . ?
C16 C11 C12 F12 -179.1(3) . . . . ?
B1 C11 C12 F12 6.5(5) . . . . ?
C16 C11 C12 C13 2.7(5) . . . . ?
B1 C11 C12 C13 -171.7(3) . . . . ?
F12 C12 C13 F13 0.2(5) . . . . ?
C11 C12 C13 F13 178.5(3) . . . . ?
F12 C12 C13 C14 -178.1(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
F13 C13 C14 F14 0.7(6) . . . . ?
C12 C13 C14 F14 179.0(3) . . . . ?
F13 C13 C14 C15 179.8(3) . . . . ?
C12 C13 C14 C15 -1.9(6) . . . . ?
F14 C14 C15 F15 0.6(5) . . . . ?
C13 C14 C15 F15 -178.4(3) . . . . ?
F14 C14 C15 C16 179.6(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
F15 C15 C16 F16 1.6(5) . . . . ?
C14 C15 C16 F16 -177.3(3) . . . . ?
F15 C15 C16 C11 -178.4(3) . . . . ?
C14 C15 C16 C11 2.7(5) . . . . ?
C12 C11 C16 F16 175.9(3) . . . . ?
B1 C11 C16 F16 -10.2(5) . . . . ?
C12 C11 C16 C15 -4.1(5) . . . . ?
B1 C11 C16 C15 169.8(3) . . . . ?
C1 B1 C21 C22 152.0(3) . . . . ?
C11 B1 C21 C22 -66.3(4) . . . . ?
B2 B1 C21 C22 90.9(4) . . . . ?
C1 B1 C21 C26 -37.0(5) . . . . ?
C11 B1 C21 C26 104.7(4) . . . . ?
B2 B1 C21 C26 -98.1(4) . . . . ?
C26 C21 C22 F22 -176.8(3) . . . . ?
B1 C21 C22 F22 -4.8(5) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
B1 C21 C22 C23 173.8(3) . . . . ?
F22 C22 C23 F23 -1.4(5) . . . . ?
C21 C22 C23 F23 180.0(3) . . . . ?
F22 C22 C23 C24 176.8(3) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
F23 C23 C24 F24 0.2(5) . . . . ?
C22 C23 C24 F24 -178.0(3) . . . . ?
F23 C23 C24 C25 178.7(3) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
F24 C24 C25 F25 1.7(5) . . . . ?
C23 C24 C25 F25 -176.7(3) . . . . ?
F24 C24 C25 C26 179.2(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
F25 C25 C26 F26 -0.6(5) . . . . ?
C24 C25 C26 F26 -178.0(3) . . . . ?
F25 C25 C26 C21 176.8(3) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C22 C21 C26 F26 176.6(3) . . . . ?
B1 C21 C26 F26 5.1(5) . . . . ?
C22 C21 C26 C25 -0.6(5) . . . . ?
B1 C21 C26 C25 -172.1(3) . . . . ?
C2 C1 B2 C41 -139.0(3) . . . . ?
B1 C1 B2 C41 106.6(3) . . . . ?
C2 C1 B2 C31 3.4(5) . . . . ?
B1 C1 B2 C31 -111.0(4) . . . . ?
C2 C1 B2 B1 114.4(4) . . . . ?
C21 B1 B2 C1 110.0(4) . . . . ?
C11 B1 B2 C1 -96.6(4) . . . . ?
C1 B1 B2 C41 -101.4(3) . . . . ?
C21 B1 B2 C41 8.6(4) . . . . ?
C11 B1 B2 C41 162.1(3) . . . . ?
C1 B1 B2 C31 110.6(4) . . . . ?
C21 B1 B2 C31 -139.4(3) . . . . ?
C11 B1 B2 C31 14.0(5) . . . . ?
C1 B2 C31 C32 135.9(4) . . . . ?
C41 B2 C31 C32 -80.4(4) . . . . ?
B1 B2 C31 C32 69.5(4) . . . . ?
C1 B2 C31 C36 -47.2(5) . . . . ?
C41 B2 C31 C36 96.6(4) . . . . ?
B1 B2 C31 C36 -113.5(4) . . . . ?
C36 C31 C32 F32 -179.0(3) . . . . ?
B2 C31 C32 F32 -1.7(5) . . . . ?
C36 C31 C32 C33 4.2(5) . . . . ?
B2 C31 C32 C33 -178.5(3) . . . . ?
F32 C32 C33 F33 0.1(5) . . . . ?
C31 C32 C33 F33 177.0(3) . . . . ?
F32 C32 C33 C34 -179.5(3) . . . . ?
C31 C32 C33 C34 -2.7(6) . . . . ?
F33 C33 C34 F34 -0.8(6) . . . . ?
C32 C33 C34 F34 178.9(3) . . . . ?
F33 C33 C34 C35 -179.9(3) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
F34 C34 C35 F35 1.1(6) . . . . ?
C33 C34 C35 F35 -179.8(3) . . . . ?
F34 C34 C35 C36 -178.0(3) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
F35 C35 C36 F36 1.4(5) . . . . ?
C34 C35 C36 F36 -179.5(3) . . . . ?
F35 C35 C36 C31 -178.3(3) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?
C32 C31 C36 F36 177.0(3) . . . . ?
B2 C31 C36 F36 -0.2(5) . . . . ?
C32 C31 C36 C35 -3.3(5) . . . . ?
B2 C31 C36 C35 179.6(3) . . . . ?
C1 B2 C41 C42 -120.6(4) . . . . ?
C31 B2 C41 C42 91.4(4) . . . . ?
B1 B2 C41 C42 -61.3(5) . . . . ?
C1 B2 C41 C46 63.2(4) . . . . ?
C31 B2 C41 C46 -84.8(4) . . . . ?
B1 B2 C41 C46 122.5(3) . . . . ?
C46 C41 C42 F42 179.7(3) . . . . ?
B2 C41 C42 F42 3.4(5) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
B2 C41 C42 C43 -177.1(4) . . . . ?
F42 C42 C43 F43 -1.9(5) . . . . ?
C41 C42 C43 F43 178.5(3) . . . . ?
F42 C42 C43 C44 179.7(3) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
F43 C43 C44 F44 3.0(6) . . . . ?
C42 C43 C44 F44 -178.6(4) . . . . ?
F43 C43 C44 C45 -178.3(4) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
F44 C44 C45 F45 -0.4(6) . . . . ?
C43 C44 C45 F45 -179.1(4) . . . . ?
F44 C44 C45 C46 179.1(4) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
F45 C45 C46 F46 -1.4(5) . . . . ?
C44 C45 C46 F46 179.1(3) . . . . ?
F45 C45 C46 C41 178.4(3) . . . . ?
C44 C45 C46 C41 -1.1(6) . . . . ?
C42 C41 C46 F46 -179.0(3) . . . . ?
B2 C41 C46 F46 -2.3(5) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
B2 C41 C46 C45 177.9(3) . . . . ?
C59 P1 C51 C52 172.0(4) . . . . ?
C55 P1 C51 C52 37.3(4) . . . . ?
C59 P1 C51 C54 49.5(4) . . . . ?
C55 P1 C51 C54 -85.2(4) . . . . ?
C59 P1 C51 C53 -72.0(4) . . . . ?
C55 P1 C51 C53 153.3(3) . . . . ?
C59 P1 C55 C57 37.3(4) . . . . ?
C51 P1 C55 C57 171.7(3) . . . . ?
C59 P1 C55 C56 154.2(3) . . . . ?
C51 P1 C55 C56 -71.4(4) . . . . ?
C59 P1 C55 C58 -84.7(4) . . . . ?
C51 P1 C55 C58 49.7(4) . . . . ?
C55 P1 C59 C61 52.8(4) . . . . ?
C51 P1 C59 C61 -82.0(4) . . . . ?
C55 P1 C59 C60 175.1(3) . . . . ?
C51 P1 C59 C60 40.3(4) . . . . ?
C55 P1 C59 C62 -69.4(4) . . . . ?
C51 P1 C59 C62 155.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_erk8235
_database_code_depnum_ccdc_archive 'CCDC 1487578'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H41 B2 Cl2 F20 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1153.30

_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                   13.061(2)
_cell_length_b                   22.030(4)
_cell_length_c                   18.545(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.787(7)
_cell_angle_gamma                90
_cell_volume                     5333.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.1158
_cell_measurement_theta_max      66.2369
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336

_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(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  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            74682
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
 One disordered over two positions dichloromethane molecule was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability.

 A disordered pentane molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek J. Appl. 
 Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent. The quoted formula and derived parameters are not
 included the squeezed solvent molecule. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 314.3 84.6
2 0.500 0.000 0.000 314.3 84.8

_reflns_number_total             9427
_reflns_number_gt                7055
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1585
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         9427
_refine_ls_number_parameters     713
_refine_ls_number_restraints     61
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+6.2186P] 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         0.386
_refine_diff_density_min         -0.540
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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       'APEX2 v.2014.5-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.4620(3) 0.70352(16) 0.30947(19) 0.0199(7) Uani d . . . 1.0 . .
C C1 0.4945(2) 0.75529(14) 0.36892(16) 0.0190(6) Uani d . . . 1.0 . .
H H1 0.4475 0.7524 0.4103 0.023 Uiso calc U . R 1.0 . .
O O1 0.54187(15) 0.71508(9) 0.24521(11) 0.0189(4) Uani d . . . 1.0 . .
P P1 0.67815(6) 0.77527(4) 0.16224(4) 0.02094(19) Uani d . . . 1.0 . .
B B2 0.4809(3) 0.82164(16) 0.33178(18) 0.0192(7) Uani d . . . 1.0 . .
C C2 0.6059(2) 0.74369(15) 0.39728(16) 0.0197(6) Uani d . . . 1.0 . .
H H2A 0.641 0.7182 0.3617 0.024 Uiso calc U . R 1.0 . .
H H2B 0.6423 0.7831 0.4 0.024 Uiso calc U . R 1.0 . .
O O2 0.54656(15) 0.81751(9) 0.25835(11) 0.0190(4) Uani d . . . 1.0 . .
C C3 0.6163(2) 0.71248(15) 0.47205(17) 0.0225(7) Uani d . . . 1.0 . .
H H3A 0.5867 0.7393 0.5089 0.027 Uiso calc U . R 1.0 . .
H H3B 0.5765 0.6742 0.4709 0.027 Uiso calc U . R 1.0 . .
C C4 0.7280(3) 0.69839(16) 0.49377(18) 0.0260(7) Uani d . . . 1.0 . .
H H4A 0.7694 0.7357 0.4888 0.031 Uiso calc U . R 1.0 . .
H H4B 0.7317 0.6861 0.5451 0.031 Uiso calc U . R 1.0 . .
C C5 0.5754(2) 0.76768(14) 0.23199(16) 0.0204(7) Uani d . . . 1.0 . .
C C11 0.7740(2) 0.64849(15) 0.44866(18) 0.0243(7) Uani d . . . 1.0 . .
C C12 0.8561(3) 0.65892(16) 0.40503(19) 0.0290(8) Uani d . . . 1.0 . .
H H12 0.8848 0.6985 0.4029 0.035 Uiso calc U . R 1.0 . .
C C13 0.8976(3) 0.61244(18) 0.3641(2) 0.0354(9) Uani d . . . 1.0 . .
H H13 0.9544 0.6204 0.3348 0.043 Uiso calc U . R 1.0 . .
C C14 0.8565(3) 0.55531(18) 0.3661(2) 0.0404(9) Uani d . . . 1.0 . .
H H14 0.8839 0.5237 0.3376 0.048 Uiso calc U . R 1.0 . .
C C15 0.7748(3) 0.54387(18) 0.4100(3) 0.0453(10) Uani d . . . 1.0 . .
H H15 0.7466 0.5042 0.412 0.054 Uiso calc U . R 1.0 . .
C C16 0.7339(3) 0.59015(17) 0.4509(2) 0.0387(9) Uani d . . . 1.0 . .
H H16 0.6778 0.5818 0.4807 0.046 Uiso calc U . R 1.0 . .
C C21 0.7272(2) 0.69728(15) 0.14103(17) 0.0242(7) Uani d . . . 1.0 . .
C C22 0.6464(3) 0.66143(16) 0.09714(19) 0.0293(8) Uani d . . . 1.0 . .
H H22A 0.6372 0.6797 0.0492 0.044 Uiso calc U . R 1.0 . .
H H22B 0.5813 0.6624 0.1219 0.044 Uiso calc U . R 1.0 . .
H H22C 0.6691 0.6193 0.0922 0.044 Uiso calc U . R 1.0 . .
C C23 0.7544(3) 0.66123(17) 0.21138(19) 0.0299(8) Uani d . . . 1.0 . .
H H23A 0.7006 0.6674 0.2463 0.045 Uiso calc U . R 1.0 . .
H H23B 0.82 0.6757 0.2319 0.045 Uiso calc U . R 1.0 . .
H H23C 0.7597 0.6179 0.2001 0.045 Uiso calc U . R 1.0 . .
C C24 0.8239(3) 0.70119(17) 0.0962(2) 0.0312(8) Uani d . . . 1.0 . .
H H24A 0.8451 0.6602 0.0824 0.047 Uiso calc U . R 1.0 . .
H H24B 0.8791 0.7206 0.1248 0.047 Uiso calc U . R 1.0 . .
H H24C 0.8092 0.7253 0.0526 0.047 Uiso calc U . R 1.0 . .
C C25 0.6067(3) 0.81176(16) 0.08330(17) 0.0245(7) Uani d . . . 1.0 . .
C C26 0.5026(2) 0.78020(16) 0.07075(17) 0.0247(7) Uani d . . . 1.0 . .
H H26A 0.4673 0.7775 0.1165 0.037 Uiso calc U . R 1.0 . .
H H26B 0.5134 0.7393 0.0517 0.037 Uiso calc U . R 1.0 . .
H H26C 0.4606 0.8037 0.0361 0.037 Uiso calc U . R 1.0 . .
C C27 0.6653(3) 0.80662(18) 0.01270(18) 0.0340(8) Uani d . . . 1.0 . .
H H27A 0.6754 0.7637 0.001 0.051 Uiso calc U . R 1.0 . .
H H27B 0.7321 0.8266 0.0188 0.051 Uiso calc U . R 1.0 . .
H H27C 0.6258 0.8263 -0.0265 0.051 Uiso calc U . R 1.0 . .
C C28 0.5857(3) 0.87948(16) 0.09966(19) 0.0316(8) Uani d . . . 1.0 . .
H H28A 0.5417 0.8967 0.0611 0.047 Uiso calc U . R 1.0 . .
H H28B 0.6507 0.9017 0.1025 0.047 Uiso calc U . R 1.0 . .
H H28C 0.5514 0.8829 0.1457 0.047 Uiso calc U . R 1.0 . .
C C29 0.7822(2) 0.82479(17) 0.20342(18) 0.0279(7) Uani d . . . 1.0 . .
C C30 0.8481(3) 0.78779(18) 0.2575(2) 0.0335(8) Uani d . . . 1.0 . .
H H30A 0.8859 0.7566 0.2317 0.05 Uiso calc U . R 1.0 . .
H H30B 0.8038 0.7684 0.2925 0.05 Uiso calc U . R 1.0 . .
H H30C 0.8967 0.8148 0.283 0.05 Uiso calc U . R 1.0 . .
C C31 0.7411(3) 0.87955(17) 0.2467(2) 0.0324(8) Uani d . . . 1.0 . .
H H31A 0.7052 0.8647 0.2888 0.049 Uiso calc U . R 1.0 . .
H H31B 0.6937 0.9032 0.2158 0.049 Uiso calc U . R 1.0 . .
H H31C 0.7985 0.9053 0.2627 0.049 Uiso calc U . R 1.0 . .
C C32 0.8489(3) 0.84966(18) 0.1428(2) 0.0352(8) Uani d . . . 1.0 . .
H H32A 0.9118 0.8673 0.1641 0.053 Uiso calc U . R 1.0 . .
H H32B 0.8108 0.8809 0.1157 0.053 Uiso calc U . R 1.0 . .
H H32C 0.8666 0.8165 0.1103 0.053 Uiso calc U . R 1.0 . .
C C41 0.4790(2) 0.63206(14) 0.33483(17) 0.0217(7) Uani d . . . 1.0 . .
C C42 0.4388(2) 0.61079(15) 0.39946(17) 0.0222(7) Uani d . . . 1.0 . .
F F42 0.39363(15) 0.65012(9) 0.44585(10) 0.0286(4) Uani d . . . 1.0 . .
C C43 0.4377(3) 0.55087(16) 0.42110(18) 0.0265(7) Uani d . . . 1.0 . .
F F43 0.39402(17) 0.53435(9) 0.48346(11) 0.0368(5) Uani d . . . 1.0 . .
C C44 0.4807(3) 0.50741(15) 0.37812(19) 0.0277(7) Uani d . . . 1.0 . .
F F44 0.47837(17) 0.44883(9) 0.39728(12) 0.0379(5) Uani d . . . 1.0 . .
C C45 0.5217(3) 0.52526(15) 0.31404(19) 0.0265(7) Uani d . . . 1.0 . .
F F45 0.56414(17) 0.48361(9) 0.27028(12) 0.0375(5) Uani d . . . 1.0 . .
C C46 0.5179(2) 0.58563(14) 0.29301(17) 0.0226(7) Uani d . . . 1.0 . .
F F46 0.55429(15) 0.59669(9) 0.22670(10) 0.0305(4) Uani d . . . 1.0 . .
C C51 0.3474(2) 0.70418(14) 0.27067(17) 0.0199(6) Uani d . . . 1.0 . .
C C52 0.3265(2) 0.68851(14) 0.19859(18) 0.0223(7) Uani d . . . 1.0 . .
F F52 0.40236(14) 0.67308(9) 0.15392(10) 0.0268(4) Uani d . . . 1.0 . .
C C53 0.2291(3) 0.68565(16) 0.16705(18) 0.0284(8) Uani d . . . 1.0 . .
F F53 0.21647(16) 0.67098(10) 0.09610(11) 0.0377(5) Uani d . . . 1.0 . .
C C54 0.1466(3) 0.69709(17) 0.2081(2) 0.0329(8) Uani d . . . 1.0 . .
F F54 0.05103(16) 0.69398(12) 0.17889(13) 0.0484(6) Uani d . . . 1.0 . .
C C55 0.1619(2) 0.71143(16) 0.2803(2) 0.0304(8) Uani d . . . 1.0 . .
F F55 0.08125(15) 0.72271(10) 0.32206(12) 0.0406(5) Uani d . . . 1.0 . .
C C56 0.2602(2) 0.71393(14) 0.30949(18) 0.0238(7) Uani d . . . 1.0 . .
F F56 0.26752(14) 0.72749(9) 0.38110(10) 0.0282(4) Uani d . . . 1.0 . .
C C61 0.5297(2) 0.88179(14) 0.37206(17) 0.0194(6) Uani d . . . 1.0 . .
C C62 0.5521(3) 0.88788(15) 0.44628(17) 0.0244(7) Uani d . . . 1.0 . .
F F62 0.53550(15) 0.84121(8) 0.49186(10) 0.0281(4) Uani d . . . 1.0 . .
C C63 0.5902(3) 0.94011(16) 0.47829(19) 0.0308(8) Uani d . . . 1.0 . .
F F63 0.60926(18) 0.94224(10) 0.55052(11) 0.0435(6) Uani d . . . 1.0 . .
C C64 0.6053(3) 0.99099(16) 0.4365(2) 0.0334(8) Uani d . . . 1.0 . .
F F64 0.64146(19) 1.04224(10) 0.46718(14) 0.0482(6) Uani d . . . 1.0 . .
C C65 0.5811(3) 0.98877(16) 0.3638(2) 0.0328(8) Uani d . . . 1.0 . .
F F65 0.59219(19) 1.03858(9) 0.32218(12) 0.0430(6) Uani d . . . 1.0 . .
C C66 0.5435(2) 0.93558(15) 0.33400(18) 0.0234(7) Uani d . . . 1.0 . .
F F66 0.51796(15) 0.93749(8) 0.26200(10) 0.0283(4) Uani d . . . 1.0 . .
C C71 0.3625(2) 0.84118(14) 0.30988(16) 0.0190(6) Uani d . . . 1.0 . .
C C72 0.3175(2) 0.84971(15) 0.24185(17) 0.0225(7) Uani d . . . 1.0 . .
F F72 0.37168(14) 0.84267(9) 0.18132(10) 0.0294(4) Uani d . . . 1.0 . .
C C73 0.2155(2) 0.86380(16) 0.22972(18) 0.0257(7) Uani d . . . 1.0 . .
F F73 0.17693(16) 0.87027(10) 0.16164(11) 0.0384(5) Uani d . . . 1.0 . .
C C74 0.1535(2) 0.87154(16) 0.2879(2) 0.0279(7) Uani d . . . 1.0 . .
F F74 0.05423(15) 0.88504(10) 0.27699(12) 0.0396(5) Uani d . . . 1.0 . .
C C75 0.1946(3) 0.86530(17) 0.35668(19) 0.0302(8) Uani d . . . 1.0 . .
F F75 0.13553(16) 0.87321(12) 0.41463(12) 0.0439(6) Uani d . . . 1.0 . .
C C76 0.2973(2) 0.85183(15) 0.36629(17) 0.0231(7) Uani d . . . 1.0 . .
F F76 0.33172(14) 0.84616(9) 0.43591(10) 0.0293(4) Uani d . . . 1.0 . .
C C91 0.9172(8) 0.9198(3) 0.4796(4) 0.056(2) Uani d U P D 0.73(2) A 1
H H91C 0.9927 0.9166 0.4841 0.067 Uiso calc U P R 0.73(2) A 1
H H91D 0.891 0.9263 0.5285 0.067 Uiso calc U P R 0.73(2) A 1
Cl Cl1 0.8687(3) 0.85248(14) 0.44589(12) 0.0710(16) Uani d U P D 0.73(2) A 1
Cl Cl2 0.8856(7) 0.9817(3) 0.4266(5) 0.136(3) Uani d U P D 0.73(2) A 1
C C91A 0.888(3) 0.9297(12) 0.4851(14) 0.091(9) Uani d U P D 0.27(2) A 2
H H91A 0.9544 0.9263 0.5121 0.109 Uiso calc U P R 0.27(2) A 2
H H91B 0.8359 0.9437 0.519 0.109 Uiso calc U P R 0.27(2) A 2
Cl Cl1A 0.8986(8) 0.9816(3) 0.4164(4) 0.044(3) Uani d U P D 0.27(2) A 2
Cl Cl2A 0.854(2) 0.8602(12) 0.4509(14) 0.208(13) Uani d U P D 0.27(2) A 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
B1 O1 . 1.628(4) ?
B1 C1 . 1.633(5) ?
B1 C51 . 1.641(4) ?
B1 C41 . 1.656(5) ?
C1 C2 . 1.553(4) ?
C1 B2 . 1.623(5) ?
C1 H1 . 1.0 ?
O1 C5 . 1.265(4) ?
P1 C21 . 1.880(3) ?
P1 C29 . 1.885(3) ?
P1 C25 . 1.891(3) ?
P1 C5 . 1.900(3) ?
B2 O2 . 1.635(4) ?
B2 C61 . 1.641(5) ?
B2 C71 . 1.643(4) ?
C2 C3 . 1.550(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
O2 C5 . 1.264(4) ?
C3 C4 . 1.534(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C11 . 1.516(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C11 C12 . 1.383(5) ?
C11 C16 . 1.389(5) ?
C12 C13 . 1.394(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.369(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.388(6) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C22 . 1.532(5) ?
C21 C24 . 1.536(5) ?
C21 C23 . 1.559(5) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.539(5) ?
C25 C27 . 1.541(5) ?
C25 C28 . 1.549(5) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.536(5) ?
C29 C32 . 1.544(5) ?
C29 C31 . 1.553(5) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C41 C46 . 1.389(5) ?
C41 C42 . 1.404(5) ?
C42 F42 . 1.368(4) ?
C42 C43 . 1.380(5) ?
C43 F43 . 1.355(4) ?
C43 C44 . 1.377(5) ?
C44 F44 . 1.339(4) ?
C44 C45 . 1.376(5) ?
C45 F45 . 1.355(4) ?
C45 C46 . 1.387(5) ?
C46 F46 . 1.354(4) ?
C51 C56 . 1.382(5) ?
C51 C52 . 1.399(5) ?
C52 F52 . 1.355(4) ?
C52 C53 . 1.385(5) ?
C53 F53 . 1.360(4) ?
C53 C54 . 1.361(5) ?
C54 F54 . 1.347(4) ?
C54 C55 . 1.386(5) ?
C55 F55 . 1.349(4) ?
C55 C56 . 1.379(5) ?
C56 F56 . 1.362(4) ?
C61 C66 . 1.394(5) ?
C61 C62 . 1.405(4) ?
C62 F62 . 1.353(4) ?
C62 C63 . 1.380(5) ?
C63 F63 . 1.356(4) ?
C63 C64 . 1.380(6) ?
C64 F64 . 1.343(4) ?
C64 C65 . 1.376(5) ?
C65 F65 . 1.352(4) ?
C65 C66 . 1.379(5) ?
C66 F66 . 1.367(4) ?
C71 C72 . 1.388(4) ?
C71 C76 . 1.389(5) ?
C72 F72 . 1.354(4) ?
C72 C73 . 1.379(5) ?
C73 F73 . 1.352(4) ?
C73 C74 . 1.380(5) ?
C74 F74 . 1.340(4) ?
C74 C75 . 1.375(5) ?
C75 F75 . 1.354(4) ?
C75 C76 . 1.380(5) ?
C76 F76 . 1.359(4) ?
C91 Cl1 . 1.722(7) ?
C91 Cl2 . 1.725(8) ?
C91 H91C . 0.99 ?
C91 H91D . 0.99 ?
C91A Cl2A . 1.712(16) ?
C91A Cl1A . 1.721(16) ?
C91A H91A . 0.99 ?
C91A H91B . 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
O1 B1 C1 . . 103.1(2) ?
O1 B1 C51 . . 105.9(2) ?
C1 B1 C51 . . 120.3(3) ?
O1 B1 C41 . . 105.9(2) ?
C1 B1 C41 . . 116.3(3) ?
C51 B1 C41 . . 104.2(2) ?
C2 C1 B2 . . 112.4(2) ?
C2 C1 B1 . . 109.6(2) ?
B2 C1 B1 . . 108.6(2) ?
C2 C1 H1 . . 108.7 ?
B2 C1 H1 . . 108.7 ?
B1 C1 H1 . . 108.7 ?
C5 O1 B1 . . 121.2(2) ?
C21 P1 C29 . . 111.57(15) ?
C21 P1 C25 . . 112.95(15) ?
C29 P1 C25 . . 113.55(16) ?
C21 P1 C5 . . 108.34(15) ?
C29 P1 C5 . . 106.90(14) ?
C25 P1 C5 . . 102.85(14) ?
C1 B2 O2 . . 104.5(2) ?
C1 B2 C61 . . 119.9(3) ?
O2 B2 C61 . . 102.6(2) ?
C1 B2 C71 . . 115.5(3) ?
O2 B2 C71 . . 108.8(2) ?
C61 B2 C71 . . 104.5(2) ?
C3 C2 C1 . . 115.5(3) ?
C3 C2 H2A . . 108.4 ?
C1 C2 H2A . . 108.4 ?
C3 C2 H2B . . 108.4 ?
C1 C2 H2B . . 108.4 ?
H2A C2 H2B . . 107.5 ?
C5 O2 B2 . . 122.8(2) ?
C4 C3 C2 . . 112.4(3) ?
C4 C3 H3A . . 109.1 ?
C2 C3 H3A . . 109.1 ?
C4 C3 H3B . . 109.1 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.9 ?
C11 C4 C3 . . 113.0(3) ?
C11 C4 H4A . . 109.0 ?
C3 C4 H4A . . 109.0 ?
C11 C4 H4B . . 109.0 ?
C3 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
O2 C5 O1 . . 127.7(3) ?
O2 C5 P1 . . 114.3(2) ?
O1 C5 P1 . . 117.9(2) ?
C12 C11 C16 . . 118.1(3) ?
C12 C11 C4 . . 122.0(3) ?
C16 C11 C4 . . 119.9(3) ?
C11 C12 C13 . . 121.2(3) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C14 C13 C12 . . 120.1(4) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 119.5(4) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C16 . . 120.3(4) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C11 . . 120.8(4) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
C22 C21 C24 . . 107.8(3) ?
C22 C21 C23 . . 108.5(3) ?
C24 C21 C23 . . 108.2(3) ?
C22 C21 P1 . . 110.4(2) ?
C24 C21 P1 . . 110.7(2) ?
C23 C21 P1 . . 111.1(2) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C27 . . 107.4(3) ?
C26 C25 C28 . . 107.7(3) ?
C27 C25 C28 . . 109.4(3) ?
C26 C25 P1 . . 109.7(2) ?
C27 C25 P1 . . 112.3(2) ?
C28 C25 P1 . . 110.1(2) ?
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 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C32 . . 110.3(3) ?
C30 C29 C31 . . 105.7(3) ?
C32 C29 C31 . . 108.2(3) ?
C30 C29 P1 . . 109.9(2) ?
C32 C29 P1 . . 109.1(2) ?
C31 C29 P1 . . 113.7(2) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C46 C41 C42 . . 112.6(3) ?
C46 C41 B1 . . 126.1(3) ?
C42 C41 B1 . . 120.6(3) ?
F42 C42 C43 . . 114.5(3) ?
F42 C42 C41 . . 120.4(3) ?
C43 C42 C41 . . 125.1(3) ?
F43 C43 C44 . . 119.8(3) ?
F43 C43 C42 . . 120.9(3) ?
C44 C43 C42 . . 119.3(3) ?
F44 C44 C45 . . 121.1(3) ?
F44 C44 C43 . . 120.3(3) ?
C45 C44 C43 . . 118.6(3) ?
F45 C45 C44 . . 120.1(3) ?
F45 C45 C46 . . 119.5(3) ?
C44 C45 C46 . . 120.4(3) ?
F46 C46 C45 . . 114.7(3) ?
F46 C46 C41 . . 121.3(3) ?
C45 C46 C41 . . 124.0(3) ?
C56 C51 C52 . . 113.4(3) ?
C56 C51 B1 . . 121.9(3) ?
C52 C51 B1 . . 124.4(3) ?
F52 C52 C53 . . 114.2(3) ?
F52 C52 C51 . . 121.4(3) ?
C53 C52 C51 . . 124.3(3) ?
F53 C53 C54 . . 120.7(3) ?
F53 C53 C52 . . 120.1(3) ?
C54 C53 C52 . . 119.2(3) ?
F54 C54 C53 . . 120.4(3) ?
F54 C54 C55 . . 120.3(3) ?
C53 C54 C55 . . 119.4(3) ?
F55 C55 C56 . . 120.1(3) ?
F55 C55 C54 . . 120.3(3) ?
C56 C55 C54 . . 119.5(3) ?
F56 C56 C55 . . 115.3(3) ?
F56 C56 C51 . . 120.5(3) ?
C55 C56 C51 . . 124.2(3) ?
C66 C61 C62 . . 112.9(3) ?
C66 C61 B2 . . 120.7(3) ?
C62 C61 B2 . . 126.1(3) ?
F62 C62 C63 . . 115.3(3) ?
F62 C62 C61 . . 120.5(3) ?
C63 C62 C61 . . 124.2(3) ?
F63 C63 C64 . . 120.1(3) ?
F63 C63 C62 . . 120.4(3) ?
C64 C63 C62 . . 119.4(3) ?
F64 C64 C65 . . 120.8(3) ?
F64 C64 C63 . . 120.0(3) ?
C65 C64 C63 . . 119.2(3) ?
F65 C65 C64 . . 120.3(3) ?
F65 C65 C66 . . 120.3(3) ?
C64 C65 C66 . . 119.4(3) ?
F66 C66 C65 . . 116.0(3) ?
F66 C66 C61 . . 119.3(3) ?
C65 C66 C61 . . 124.7(3) ?
C72 C71 C76 . . 114.2(3) ?
C72 C71 B2 . . 129.0(3) ?
C76 C71 B2 . . 116.9(3) ?
F72 C72 C73 . . 114.7(3) ?
F72 C72 C71 . . 121.4(3) ?
C73 C72 C71 . . 123.9(3) ?
F73 C73 C72 . . 120.4(3) ?
F73 C73 C74 . . 120.4(3) ?
C72 C73 C74 . . 119.2(3) ?
F74 C74 C75 . . 120.7(3) ?
F74 C74 C73 . . 119.8(3) ?
C75 C74 C73 . . 119.4(3) ?
F75 C75 C74 . . 120.5(3) ?
F75 C75 C76 . . 120.1(3) ?
C74 C75 C76 . . 119.4(3) ?
F76 C76 C75 . . 115.7(3) ?
F76 C76 C71 . . 120.5(3) ?
C75 C76 C71 . . 123.7(3) ?
Cl1 C91 Cl2 . . 113.3(5) ?
Cl1 C91 H91C . . 108.9 ?
Cl2 C91 H91C . . 108.9 ?
Cl1 C91 H91D . . 108.9 ?
Cl2 C91 H91D . . 108.9 ?
H91C C91 H91D . . 107.7 ?
Cl2A C91A Cl1A . . 110.2(16) ?
Cl2A C91A H91A . . 109.6 ?
Cl1A C91A H91A . . 109.6 ?
Cl2A C91A H91B . . 109.6 ?
Cl1A C91A H91B . . 109.6 ?
H91A C91A H91B . . 108.1 ?

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
O1 B1 C1 C2 . . . . -63.0(3) ?
C51 B1 C1 C2 . . . . 179.5(3) ?
C41 B1 C1 C2 . . . . 52.3(3) ?
O1 B1 C1 B2 . . . . 60.2(3) ?
C51 B1 C1 B2 . . . . -57.3(4) ?
C41 B1 C1 B2 . . . . 175.5(2) ?
C1 B1 O1 C5 . . . . -31.5(3) ?
C51 B1 O1 C5 . . . . 95.7(3) ?
C41 B1 O1 C5 . . . . -154.1(3) ?
C2 C1 B2 O2 . . . . 68.2(3) ?
B1 C1 B2 O2 . . . . -53.3(3) ?
C2 C1 B2 C61 . . . . -45.9(4) ?
B1 C1 B2 C61 . . . . -167.3(3) ?
C2 C1 B2 C71 . . . . -172.3(2) ?
B1 C1 B2 C71 . . . . 66.3(3) ?
B2 C1 C2 C3 . . . . 138.0(3) ?
B1 C1 C2 C3 . . . . -101.1(3) ?
C1 B2 O2 C5 . . . . 15.9(3) ?
C61 B2 O2 C5 . . . . 141.7(3) ?
C71 B2 O2 C5 . . . . -108.0(3) ?
C1 C2 C3 C4 . . . . 175.8(3) ?
C2 C3 C4 C11 . . . . -69.6(4) ?
B2 O2 C5 O1 . . . . 17.4(4) ?
B2 O2 C5 P1 . . . . -164.82(19) ?
B1 O1 C5 O2 . . . . -8.2(4) ?
B1 O1 C5 P1 . . . . 174.06(19) ?
C3 C4 C11 C12 . . . . 117.0(3) ?
C3 C4 C11 C16 . . . . -63.4(4) ?
C16 C11 C12 C13 . . . . 0.3(5) ?
C4 C11 C12 C13 . . . . 179.8(3) ?
C11 C12 C13 C14 . . . . 0.5(5) ?
C12 C13 C14 C15 . . . . -1.1(6) ?
C13 C14 C15 C16 . . . . 0.8(7) ?
C14 C15 C16 C11 . . . . -0.1(7) ?
C12 C11 C16 C15 . . . . -0.5(6) ?
C4 C11 C16 C15 . . . . 180.0(4) ?
C29 P1 C21 C22 . . . . -171.1(2) ?
C25 P1 C21 C22 . . . . -41.8(3) ?
C5 P1 C21 C22 . . . . 71.5(3) ?
C29 P1 C21 C24 . . . . -51.9(3) ?
C25 P1 C21 C24 . . . . 77.5(3) ?
C5 P1 C21 C24 . . . . -169.3(2) ?
C29 P1 C21 C23 . . . . 68.4(3) ?
C25 P1 C21 C23 . . . . -162.3(2) ?
C5 P1 C21 C23 . . . . -49.0(3) ?
C21 P1 C25 C26 . . . . 71.8(3) ?
C29 P1 C25 C26 . . . . -159.9(2) ?
C5 P1 C25 C26 . . . . -44.8(3) ?
C21 P1 C25 C27 . . . . -47.6(3) ?
C29 P1 C25 C27 . . . . 80.8(3) ?
C5 P1 C25 C27 . . . . -164.1(2) ?
C21 P1 C25 C28 . . . . -169.8(2) ?
C29 P1 C25 C28 . . . . -41.5(3) ?
C5 P1 C25 C28 . . . . 73.6(2) ?
C21 P1 C29 C30 . . . . -40.9(3) ?
C25 P1 C29 C30 . . . . -169.9(2) ?
C5 P1 C29 C30 . . . . 77.4(3) ?
C21 P1 C29 C32 . . . . 80.0(3) ?
C25 P1 C29 C32 . . . . -49.0(3) ?
C5 P1 C29 C32 . . . . -161.7(2) ?
C21 P1 C29 C31 . . . . -159.1(3) ?
C25 P1 C29 C31 . . . . 71.9(3) ?
C5 P1 C29 C31 . . . . -40.9(3) ?
O1 B1 C41 C46 . . . . -24.3(4) ?
C1 B1 C41 C46 . . . . -138.0(3) ?
C51 B1 C41 C46 . . . . 87.2(4) ?
O1 B1 C41 C42 . . . . 165.9(3) ?
C1 B1 C41 C42 . . . . 52.2(4) ?
C51 B1 C41 C42 . . . . -82.6(3) ?
C46 C41 C42 F42 . . . . -177.4(3) ?
B1 C41 C42 F42 . . . . -6.3(4) ?
C46 C41 C42 C43 . . . . 0.6(5) ?
B1 C41 C42 C43 . . . . 171.6(3) ?
F42 C42 C43 F43 . . . . 0.3(4) ?
C41 C42 C43 F43 . . . . -177.7(3) ?
F42 C42 C43 C44 . . . . 179.6(3) ?
C41 C42 C43 C44 . . . . 1.6(5) ?
F43 C43 C44 F44 . . . . 0.8(5) ?
C42 C43 C44 F44 . . . . -178.5(3) ?
F43 C43 C44 C45 . . . . 178.0(3) ?
C42 C43 C44 C45 . . . . -1.2(5) ?
F44 C44 C45 F45 . . . . -2.5(5) ?
C43 C44 C45 F45 . . . . -179.7(3) ?
F44 C44 C45 C46 . . . . 176.1(3) ?
C43 C44 C45 C46 . . . . -1.2(5) ?
F45 C45 C46 F46 . . . . 2.9(4) ?
C44 C45 C46 F46 . . . . -175.6(3) ?
F45 C45 C46 C41 . . . . -177.9(3) ?
C44 C45 C46 C41 . . . . 3.6(5) ?
C42 C41 C46 F46 . . . . 176.0(3) ?
B1 C41 C46 F46 . . . . 5.5(5) ?
C42 C41 C46 C45 . . . . -3.1(5) ?
B1 C41 C46 C45 . . . . -173.6(3) ?
O1 B1 C51 C56 . . . . -160.3(3) ?
C1 B1 C51 C56 . . . . -44.3(4) ?
C41 B1 C51 C56 . . . . 88.3(3) ?
O1 B1 C51 C52 . . . . 27.3(4) ?
C1 B1 C51 C52 . . . . 143.3(3) ?
C41 B1 C51 C52 . . . . -84.2(3) ?
C56 C51 C52 F52 . . . . -175.2(3) ?
B1 C51 C52 F52 . . . . -2.2(5) ?
C56 C51 C52 C53 . . . . 3.0(5) ?
B1 C51 C52 C53 . . . . 176.0(3) ?
F52 C52 C53 F53 . . . . -2.8(4) ?
C51 C52 C53 F53 . . . . 178.9(3) ?
F52 C52 C53 C54 . . . . 176.5(3) ?
C51 C52 C53 C54 . . . . -1.8(5) ?
F53 C53 C54 F54 . . . . 0.0(5) ?
C52 C53 C54 F54 . . . . -179.3(3) ?
F53 C53 C54 C55 . . . . 179.5(3) ?
C52 C53 C54 C55 . . . . 0.1(5) ?
F54 C54 C55 F55 . . . . -0.3(5) ?
C53 C54 C55 F55 . . . . -179.8(3) ?
F54 C54 C55 C56 . . . . 179.5(3) ?
C53 C54 C55 C56 . . . . 0.0(5) ?
F55 C55 C56 F56 . . . . 0.7(5) ?
C54 C55 C56 F56 . . . . -179.1(3) ?
F55 C55 C56 C51 . . . . -178.7(3) ?
C54 C55 C56 C51 . . . . 1.5(5) ?
C52 C51 C56 F56 . . . . 177.7(3) ?
B1 C51 C56 F56 . . . . 4.5(5) ?
C52 C51 C56 C55 . . . . -2.8(5) ?
B1 C51 C56 C55 . . . . -176.0(3) ?
C1 B2 C61 C66 . . . . 162.7(3) ?
O2 B2 C61 C66 . . . . 47.7(3) ?
C71 B2 C61 C66 . . . . -65.9(3) ?
C1 B2 C61 C62 . . . . -23.9(5) ?
O2 B2 C61 C62 . . . . -139.0(3) ?
C71 B2 C61 C62 . . . . 107.5(3) ?
C66 C61 C62 F62 . . . . 175.1(3) ?
B2 C61 C62 F62 . . . . 1.3(5) ?
C66 C61 C62 C63 . . . . -4.0(5) ?
B2 C61 C62 C63 . . . . -177.8(3) ?
F62 C62 C63 F63 . . . . 0.5(5) ?
C61 C62 C63 F63 . . . . 179.7(3) ?
F62 C62 C63 C64 . . . . -177.2(3) ?
C61 C62 C63 C64 . . . . 2.0(5) ?
F63 C63 C64 F64 . . . . 1.7(5) ?
C62 C63 C64 F64 . . . . 179.4(3) ?
F63 C63 C64 C65 . . . . -177.1(3) ?
C62 C63 C64 C65 . . . . 0.7(5) ?
F64 C64 C65 F65 . . . . -0.8(5) ?
C63 C64 C65 F65 . . . . 177.9(3) ?
F64 C64 C65 C66 . . . . -179.6(3) ?
C63 C64 C65 C66 . . . . -0.9(5) ?
F65 C65 C66 F66 . . . . -0.9(5) ?
C64 C65 C66 F66 . . . . 177.8(3) ?
F65 C65 C66 C61 . . . . 179.7(3) ?
C64 C65 C66 C61 . . . . -1.6(5) ?
C62 C61 C66 F66 . . . . -175.6(3) ?
B2 C61 C66 F66 . . . . -1.4(4) ?
C62 C61 C66 C65 . . . . 3.8(5) ?
B2 C61 C66 C65 . . . . 178.0(3) ?
C1 B2 C71 C72 . . . . -113.0(4) ?
O2 B2 C71 C72 . . . . 4.1(4) ?
C61 B2 C71 C72 . . . . 113.1(3) ?
C1 B2 C71 C76 . . . . 68.1(4) ?
O2 B2 C71 C76 . . . . -174.8(3) ?
C61 B2 C71 C76 . . . . -65.8(3) ?
C76 C71 C72 F72 . . . . 178.3(3) ?
B2 C71 C72 F72 . . . . -0.6(5) ?
C76 C71 C72 C73 . . . . -3.9(5) ?
B2 C71 C72 C73 . . . . 177.2(3) ?
F72 C72 C73 F73 . . . . -0.8(5) ?
C71 C72 C73 F73 . . . . -178.7(3) ?
F72 C72 C73 C74 . . . . 179.6(3) ?
C71 C72 C73 C74 . . . . 1.6(5) ?
F73 C73 C74 F74 . . . . 0.6(5) ?
C72 C73 C74 F74 . . . . -179.8(3) ?
F73 C73 C74 C75 . . . . -179.4(3) ?
C72 C73 C74 C75 . . . . 0.2(5) ?
F74 C74 C75 F75 . . . . -0.6(5) ?
C73 C74 C75 F75 . . . . 179.4(3) ?
F74 C74 C75 C76 . . . . -179.5(3) ?
C73 C74 C75 C76 . . . . 0.5(5) ?
F75 C75 C76 F76 . . . . 1.4(5) ?
C74 C75 C76 F76 . . . . -179.7(3) ?
F75 C75 C76 C71 . . . . 177.9(3) ?
C74 C75 C76 C71 . . . . -3.1(6) ?
C72 C71 C76 F76 . . . . -178.9(3) ?
B2 C71 C76 F76 . . . . 0.1(4) ?
C72 C71 C76 C75 . . . . 4.6(5) ?
B2 C71 C76 C75 . . . . -176.3(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_erk8310
_database_code_depnum_ccdc_archive 'CCDC 1487579'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H8 B2 F20'
_chemical_formula_iupac          ?
_chemical_formula_weight         757.97

_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                   16.4031(16)
_cell_length_b                   6.7783(6)
_cell_length_c                   25.0981(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.450(5)
_cell_angle_gamma                90
_cell_volume                     2760.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1944
_cell_measurement_theta_min      2.7234
_cell_measurement_theta_max      66.8401
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(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  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19753
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_full        68.05
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             4950
_reflns_number_gt                2616
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1564
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.953
_refine_ls_number_reflns         4950
_refine_ls_number_parameters     561
_refine_ls_number_restraints     368
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.292
_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'

_computing_data_collection       'APEX2 v.2014.5-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7591(3) 0.6221(8) 0.3337(2) 0.0343(12) Uani d . . . 1.0 . .
B B2 0.7185(3) 0.5253(8) 0.4318(2) 0.0350(12) Uani d . . . 1.0 . .
C C1 0.7174(3) 0.6760(7) 0.38474(18) 0.0338(10) Uani d . . . 1.0 . .
H H1 0.7538 0.7839 0.4018 0.041 Uiso calc U . R 1.0 . .
C C2 0.6373(3) 0.7909(7) 0.36091(18) 0.0370(10) Uani d . . . 1.0 . .
H H2A 0.5889 0.7347 0.3748 0.044 Uiso calc U . R 1.0 . .
H H2B 0.6424 0.9317 0.3714 0.044 Uiso calc U . R 1.0 . .
C C3 0.6268(3) 0.7705(7) 0.29840(18) 0.0383(11) Uani d . . . 1.0 . .
H H3 0.5983 0.6429 0.2879 0.046 Uiso calc U . R 1.0 . .
C C5 0.5771(3) 0.9380(8) 0.2690(2) 0.0465(12) Uani d . . . 1.0 . .
H H5A 0.5201 0.9313 0.2762 0.07 Uiso calc U . R 1.0 . .
H H5B 0.578 0.9257 0.2301 0.07 Uiso calc U . R 1.0 . .
H H5C 0.6013 1.0648 0.2816 0.07 Uiso calc U . R 1.0 . .
C C41 0.6364(3) 0.4163(7) 0.44125(18) 0.0323(10) Uani d . . . 1.0 . .
F F42 0.66113(16) 0.4663(4) 0.53591(11) 0.0429(6) Uani d . . . 1.0 . .
C C42 0.6135(3) 0.3904(7) 0.49234(18) 0.0367(11) Uani d . . . 1.0 . .
F F43 0.52326(18) 0.2759(4) 0.55094(11) 0.0474(7) Uani d . . . 1.0 . .
C C43 0.5426(3) 0.2938(7) 0.50081(19) 0.0372(11) Uani d . . . 1.0 . .
F F44 0.42114(17) 0.1271(4) 0.46534(12) 0.0495(7) Uani d . . . 1.0 . .
C C44 0.4905(3) 0.2174(7) 0.4577(2) 0.0403(11) Uani d . . . 1.0 . .
F F45 0.46024(16) 0.1637(4) 0.36392(11) 0.0475(7) Uani d . . . 1.0 . .
C C45 0.5107(3) 0.2378(7) 0.40634(18) 0.0350(10) Uani d . . . 1.0 . .
F F46 0.59821(15) 0.3513(4) 0.34805(10) 0.0382(6) Uani d . . . 1.0 . .
C C46 0.5819(3) 0.3371(7) 0.39920(19) 0.0362(11) Uani d . . . 1.0 . .
C C31 0.7983(3) 0.4818(7) 0.47265(18) 0.0350(10) Uani d . . . 1.0 . .
F F32 0.75941(17) 0.1494(4) 0.48387(13) 0.0503(7) Uani d . . . 1.0 . .
C C32 0.8122(3) 0.2986(7) 0.4977(2) 0.0407(11) Uani d . . . 1.0 . .
F F33 0.8902(2) 0.0783(5) 0.55898(13) 0.0596(8) Uani d . . . 1.0 . .
C C33 0.8795(3) 0.2566(7) 0.5361(2) 0.0440(12) Uani d . . . 1.0 . .
F F34 1.00163(17) 0.3648(5) 0.58910(12) 0.0534(8) Uani d . . . 1.0 . .
C C34 0.9353(3) 0.4032(8) 0.5524(2) 0.0456(12) Uani d . . . 1.0 . .
F F35 0.98110(17) 0.7282(4) 0.54516(12) 0.0502(7) Uani d . . . 1.0 . .
C C35 0.9257(3) 0.5861(7) 0.5294(2) 0.0401(11) Uani d . . . 1.0 . .
F F36 0.85346(17) 0.8053(4) 0.46964(11) 0.0471(7) Uani d . . . 1.0 . .
C C36 0.8587(3) 0.6215(7) 0.49031(18) 0.0362(10) Uani d . . . 1.0 . .
C C11 0.8323(3) 0.4765(7) 0.33044(18) 0.0356(10) Uani d U . . 1.0 . .
F F12 0.77090(16) 0.2172(4) 0.37311(11) 0.0416(6) Uani d U . . 1.0 . .
C C12 0.8350(3) 0.2879(8) 0.35121(19) 0.0395(11) Uani d U . . 1.0 . .
F F13 0.90056(18) -0.0200(4) 0.37204(12) 0.0509(7) Uani d U . . 1.0 . .
C C13 0.9018(3) 0.1617(7) 0.3499(2) 0.0408(11) Uani d U . . 1.0 . .
F F14 1.03376(17) 0.1066(5) 0.32755(12) 0.0539(8) Uani d U . . 1.0 . .
C C14 0.9686(3) 0.2239(8) 0.32738(19) 0.0419(12) Uani d U . . 1.0 . .
F F15 1.03423(17) 0.4749(5) 0.28500(12) 0.0519(8) Uani d U . . 1.0 . .
C C15 0.9682(3) 0.4094(8) 0.30491(19) 0.0398(11) Uani d U . . 1.0 . .
F F16 0.90419(16) 0.7119(4) 0.28569(11) 0.0457(7) Uani d U . . 1.0 . .
C C16 0.9008(3) 0.5308(7) 0.30677(19) 0.0378(11) Uani d U . . 1.0 . .
C C4 0.7170(3) 0.7570(8) 0.28632(19) 0.0405(11) Uani d U . D 1.0 . .
H H4 0.7399 0.8909 0.2963 0.049 Uiso calc U . R 1.0 A 1
C C21 0.7304(8) 0.7344(16) 0.2297(4) 0.038(2) Uani d U P D 0.653(5) B 1
F F22 0.7868(3) 1.0522(9) 0.2239(2) 0.0453(13) Uani d U P D 0.653(5) B 1
C C22 0.7628(7) 0.8777(16) 0.2007(4) 0.033(3) Uani d U P D 0.653(5) B 1
F F23 0.8063(3) 0.9957(8) 0.12056(18) 0.0591(15) Uani d U P D 0.653(5) B 1
C C23 0.7740(4) 0.8495(11) 0.1478(3) 0.0420(19) Uani d U P D 0.653(5) B 1
F F24 0.7592(3) 0.6527(9) 0.06998(18) 0.0618(16) Uani d U P D 0.653(5) B 1
C C24 0.7512(9) 0.6761(15) 0.1223(4) 0.044(2) Uani d U P D 0.653(5) B 1
F F25 0.6975(3) 0.3562(8) 0.1257(2) 0.0623(16) Uani d U P D 0.653(5) B 1
C C25 0.7198(6) 0.5286(13) 0.1502(3) 0.049(2) Uani d U P D 0.653(5) B 1
F F26 0.6778(4) 0.4100(9) 0.2294(3) 0.049(2) Uani d U P D 0.653(5) B 1
C C26 0.7100(6) 0.5586(14) 0.2031(3) 0.038(2) Uani d U P D 0.653(5) B 1
C C21A 0.7198(15) 0.664(3) 0.2305(6) 0.032(5) Uani d U P D 0.347(5) B 2
F F22A 0.7789(9) 0.952(2) 0.2007(7) 0.052(4) Uani d U P D 0.347(5) B 2
C C22A 0.7510(9) 0.768(2) 0.1899(5) 0.036(4) Uani d U P D 0.347(5) B 2
F F23A 0.7856(6) 0.8014(16) 0.1017(4) 0.062(3) Uani d U P D 0.347(5) B 2
C C23A 0.751(2) 0.697(3) 0.1383(7) 0.054(6) Uani d U P D 0.347(5) B 2
F F24A 0.7219(6) 0.4351(15) 0.0746(3) 0.062(3) Uani d U P D 0.347(5) B 2
C C24A 0.7218(12) 0.510(2) 0.1253(5) 0.053(5) Uani d U P D 0.347(5) B 2
F F25A 0.6585(5) 0.2181(12) 0.1498(3) 0.049(2) Uani d U P D 0.347(5) B 2
C C25A 0.6897(8) 0.3995(18) 0.1634(5) 0.041(3) Uani d U P D 0.347(5) B 2
F F26A 0.6610(8) 0.3589(17) 0.2501(4) 0.040(3) Uani d U P D 0.347(5) B 2
C C26A 0.6912(13) 0.479(3) 0.2142(6) 0.029(5) Uani d U P D 0.347(5) B 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
B1 C11 . 1.566(7) ?
B1 C4 . 1.576(7) ?
B1 C1 . 1.582(7) ?
B2 C1 . 1.561(7) ?
B2 C31 . 1.567(7) ?
B2 C41 . 1.583(7) ?
C1 C2 . 1.568(6) ?
C1 H1 . 1.0 ?
C2 C3 . 1.559(6) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C5 . 1.525(7) ?
C3 C4 . 1.555(7) ?
C3 H3 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C41 C46 . 1.387(7) ?
C41 C42 . 1.400(6) ?
F42 C42 . 1.349(6) ?
C42 C43 . 1.377(7) ?
F43 C43 . 1.348(5) ?
C43 C44 . 1.377(7) ?
F44 C44 . 1.331(5) ?
C44 C45 . 1.383(7) ?
F45 C45 . 1.346(5) ?
C45 C46 . 1.382(7) ?
F46 C46 . 1.353(5) ?
C31 C36 . 1.394(7) ?
C31 C32 . 1.395(7) ?
F32 C32 . 1.343(6) ?
C32 C33 . 1.385(7) ?
F33 C33 . 1.338(6) ?
C33 C34 . 1.373(8) ?
F34 C34 . 1.343(6) ?
C34 C35 . 1.367(7) ?
F35 C35 . 1.344(6) ?
C35 C36 . 1.382(7) ?
F36 C36 . 1.347(5) ?
C11 C12 . 1.378(7) ?
C11 C16 . 1.395(7) ?
F12 C12 . 1.344(5) ?
C12 C13 . 1.395(7) ?
F13 C13 . 1.353(6) ?
C13 C14 . 1.371(7) ?
F14 C14 . 1.332(5) ?
C14 C15 . 1.377(7) ?
F15 C15 . 1.333(6) ?
C15 C16 . 1.385(7) ?
F16 C16 . 1.342(6) ?
C4 C21 . 1.478(10) ?
C4 C21A . 1.541(13) ?
C4 H4 . 1.0 ?
C21 C22 . 1.367(11) ?
C21 C26 . 1.382(12) ?
F22 C22 . 1.351(10) ?
C22 C23 . 1.380(10) ?
F23 C23 . 1.356(8) ?
C23 C24 . 1.363(10) ?
F24 C24 . 1.349(10) ?
C24 C25 . 1.364(10) ?
F25 C25 . 1.346(9) ?
C25 C26 . 1.377(10) ?
F26 C26 . 1.353(9) ?
C21A C26A . 1.379(17) ?
C21A C22A . 1.395(13) ?
F22A C22A . 1.344(13) ?
C22A C23A . 1.379(13) ?
F23A C23A . 1.351(13) ?
C23A C24A . 1.379(13) ?
F24A C24A . 1.371(12) ?
C24A C25A . 1.377(13) ?
F25A C25A . 1.356(12) ?
C25A C26A . 1.384(13) ?
F26A C26A . 1.363(13) ?

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
C11 B1 C4 . . 125.5(4) ?
C11 B1 C1 . . 127.8(4) ?
C4 B1 C1 . . 106.5(4) ?
C1 B2 C31 . . 122.2(4) ?
C1 B2 C41 . . 120.2(4) ?
C31 B2 C41 . . 117.5(4) ?
B2 C1 C2 . . 122.0(4) ?
B2 C1 B1 . . 120.3(4) ?
C2 C1 B1 . . 104.1(4) ?
B2 C1 H1 . . 102.4 ?
C2 C1 H1 . . 102.4 ?
B1 C1 H1 . . 102.4 ?
C3 C2 C1 . . 107.6(4) ?
C3 C2 H2A . . 110.2 ?
C1 C2 H2A . . 110.2 ?
C3 C2 H2B . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
C5 C3 C4 . . 113.9(4) ?
C5 C3 C2 . . 113.2(4) ?
C4 C3 C2 . . 103.5(4) ?
C5 C3 H3 . . 108.7 ?
C4 C3 H3 . . 108.7 ?
C2 C3 H3 . . 108.7 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C46 C41 C42 . . 114.7(4) ?
C46 C41 B2 . . 122.3(4) ?
C42 C41 B2 . . 123.0(4) ?
F42 C42 C43 . . 117.3(4) ?
F42 C42 C41 . . 119.5(4) ?
C43 C42 C41 . . 123.2(4) ?
F43 C43 C42 . . 120.4(4) ?
F43 C43 C44 . . 119.8(4) ?
C42 C43 C44 . . 119.8(4) ?
F44 C44 C43 . . 120.2(4) ?
F44 C44 C45 . . 120.5(5) ?
C43 C44 C45 . . 119.3(4) ?
F45 C45 C46 . . 120.8(4) ?
F45 C45 C44 . . 119.8(4) ?
C46 C45 C44 . . 119.4(4) ?
F46 C46 C45 . . 116.5(4) ?
F46 C46 C41 . . 119.9(4) ?
C45 C46 C41 . . 123.6(4) ?
C36 C31 C32 . . 113.6(4) ?
C36 C31 B2 . . 124.5(4) ?
C32 C31 B2 . . 121.8(4) ?
F32 C32 C33 . . 116.3(4) ?
F32 C32 C31 . . 119.9(4) ?
C33 C32 C31 . . 123.9(5) ?
F33 C33 C34 . . 119.1(5) ?
F33 C33 C32 . . 121.7(5) ?
C34 C33 C32 . . 119.2(5) ?
F34 C34 C35 . . 119.8(5) ?
F34 C34 C33 . . 120.1(5) ?
C35 C34 C33 . . 120.0(5) ?
F35 C35 C34 . . 119.6(5) ?
F35 C35 C36 . . 121.2(5) ?
C34 C35 C36 . . 119.2(5) ?
F36 C36 C35 . . 115.6(4) ?
F36 C36 C31 . . 120.3(4) ?
C35 C36 C31 . . 124.1(5) ?
C12 C11 C16 . . 115.0(4) ?
C12 C11 B1 . . 123.1(4) ?
C16 C11 B1 . . 121.8(4) ?
F12 C12 C11 . . 120.1(4) ?
F12 C12 C13 . . 117.1(4) ?
C11 C12 C13 . . 122.8(4) ?
F13 C13 C14 . . 120.7(4) ?
F13 C13 C12 . . 119.3(4) ?
C14 C13 C12 . . 120.0(5) ?
F14 C14 C13 . . 120.3(5) ?
F14 C14 C15 . . 120.1(4) ?
C13 C14 C15 . . 119.6(4) ?
F15 C15 C14 . . 120.2(4) ?
F15 C15 C16 . . 120.7(5) ?
C14 C15 C16 . . 118.9(4) ?
F16 C16 C15 . . 116.8(4) ?
F16 C16 C11 . . 119.5(4) ?
C15 C16 C11 . . 123.7(5) ?
C21 C4 C3 . . 118.3(7) ?
C21A C4 C3 . . 111.0(10) ?
C21 C4 B1 . . 123.7(6) ?
C21A C4 B1 . . 112.3(9) ?
C3 C4 B1 . . 102.2(4) ?
C21 C4 H4 . . 103.4 ?
C3 C4 H4 . . 103.4 ?
B1 C4 H4 . . 103.4 ?
C22 C21 C26 . . 116.2(8) ?
C22 C21 C4 . . 124.3(9) ?
C26 C21 C4 . . 119.6(8) ?
F22 C22 C21 . . 120.2(8) ?
F22 C22 C23 . . 117.7(8) ?
C21 C22 C23 . . 122.1(9) ?
F23 C23 C24 . . 119.6(6) ?
F23 C23 C22 . . 120.1(7) ?
C24 C23 C22 . . 120.3(8) ?
F24 C24 C23 . . 119.9(8) ?
F24 C24 C25 . . 120.7(8) ?
C23 C24 C25 . . 119.4(8) ?
F25 C25 C24 . . 120.1(8) ?
F25 C25 C26 . . 120.4(8) ?
C24 C25 C26 . . 119.5(8) ?
F26 C26 C25 . . 118.0(9) ?
F26 C26 C21 . . 119.4(7) ?
C25 C26 C21 . . 122.6(8) ?
C26A C21A C22A . . 112.6(12) ?
C26A C21A C4 . . 125.8(11) ?
C22A C21A C4 . . 121.5(12) ?
F22A C22A C23A . . 117.7(13) ?
F22A C22A C21A . . 118.0(12) ?
C23A C22A C21A . . 124.2(12) ?
F23A C23A C22A . . 121.0(12) ?
F23A C23A C24A . . 119.0(12) ?
C22A C23A C24A . . 119.7(11) ?
F24A C24A C25A . . 119.7(11) ?
F24A C24A C23A . . 120.9(11) ?
C25A C24A C23A . . 119.3(11) ?
F25A C25A C24A . . 119.2(10) ?
F25A C25A C26A . . 122.8(11) ?
C24A C25A C26A . . 118.0(11) ?
F26A C26A C21A . . 119.3(12) ?
F26A C26A C25A . . 114.6(13) ?
C21A C26A C25A . . 126.1(13) ?

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
C31 B2 C1 C2 . . . . -151.9(4) ?
C41 B2 C1 C2 . . . . 25.6(7) ?
C31 B2 C1 B1 . . . . 74.0(6) ?
C41 B2 C1 B1 . . . . -108.5(5) ?
C11 B1 C1 B2 . . . . -27.2(7) ?
C4 B1 C1 B2 . . . . 157.1(4) ?
C11 B1 C1 C2 . . . . -168.4(4) ?
C4 B1 C1 C2 . . . . 16.0(5) ?
B2 C1 C2 C3 . . . . -131.1(5) ?
B1 C1 C2 C3 . . . . 9.2(5) ?
C1 C2 C3 C5 . . . . -155.1(4) ?
C1 C2 C3 C4 . . . . -31.2(5) ?
C1 B2 C41 C46 . . . . 44.0(6) ?
C31 B2 C41 C46 . . . . -138.4(5) ?
C1 B2 C41 C42 . . . . -136.7(5) ?
C31 B2 C41 C42 . . . . 40.9(6) ?
C46 C41 C42 F42 . . . . -178.3(4) ?
B2 C41 C42 F42 . . . . 2.3(7) ?
C46 C41 C42 C43 . . . . 0.1(7) ?
B2 C41 C42 C43 . . . . -179.2(5) ?
F42 C42 C43 F43 . . . . -0.6(7) ?
C41 C42 C43 F43 . . . . -179.1(4) ?
F42 C42 C43 C44 . . . . 178.4(4) ?
C41 C42 C43 C44 . . . . -0.1(7) ?
F43 C43 C44 F44 . . . . 0.3(7) ?
C42 C43 C44 F44 . . . . -178.7(4) ?
F43 C43 C44 C45 . . . . 179.5(4) ?
C42 C43 C44 C45 . . . . 0.5(7) ?
F44 C44 C45 F45 . . . . -0.8(7) ?
C43 C44 C45 F45 . . . . 179.9(4) ?
F44 C44 C45 C46 . . . . 178.2(4) ?
C43 C44 C45 C46 . . . . -1.0(7) ?
F45 C45 C46 F46 . . . . -1.2(6) ?
C44 C45 C46 F46 . . . . 179.8(4) ?
F45 C45 C46 C41 . . . . -179.8(4) ?
C44 C45 C46 C41 . . . . 1.2(7) ?
C42 C41 C46 F46 . . . . -179.2(4) ?
B2 C41 C46 F46 . . . . 0.1(7) ?
C42 C41 C46 C45 . . . . -0.7(7) ?
B2 C41 C46 C45 . . . . 178.7(4) ?
C1 B2 C31 C36 . . . . 34.1(7) ?
C41 B2 C31 C36 . . . . -143.4(4) ?
C1 B2 C31 C32 . . . . -150.5(4) ?
C41 B2 C31 C32 . . . . 31.9(6) ?
C36 C31 C32 F32 . . . . -179.0(4) ?
B2 C31 C32 F32 . . . . 5.2(7) ?
C36 C31 C32 C33 . . . . -0.6(7) ?
B2 C31 C32 C33 . . . . -176.4(4) ?
F32 C32 C33 F33 . . . . -1.4(7) ?
C31 C32 C33 F33 . . . . -179.9(5) ?
F32 C32 C33 C34 . . . . -179.4(4) ?
C31 C32 C33 C34 . . . . 2.2(8) ?
F33 C33 C34 F34 . . . . 2.9(7) ?
C32 C33 C34 F34 . . . . -179.1(4) ?
F33 C33 C34 C35 . . . . 179.7(5) ?
C32 C33 C34 C35 . . . . -2.3(7) ?
F34 C34 C35 F35 . . . . -2.5(7) ?
C33 C34 C35 F35 . . . . -179.3(4) ?
F34 C34 C35 C36 . . . . 177.7(4) ?
C33 C34 C35 C36 . . . . 1.0(7) ?
F35 C35 C36 F36 . . . . 0.2(6) ?
C34 C35 C36 F36 . . . . 179.9(4) ?
F35 C35 C36 C31 . . . . -179.1(4) ?
C34 C35 C36 C31 . . . . 0.7(7) ?
C32 C31 C36 F36 . . . . 180.0(4) ?
B2 C31 C36 F36 . . . . -4.4(7) ?
C32 C31 C36 C35 . . . . -0.9(7) ?
B2 C31 C36 C35 . . . . 174.8(4) ?
C4 B1 C11 C12 . . . . -136.2(5) ?
C1 B1 C11 C12 . . . . 49.0(7) ?
C4 B1 C11 C16 . . . . 44.9(7) ?
C1 B1 C11 C16 . . . . -130.0(5) ?
C16 C11 C12 F12 . . . . -177.4(4) ?
B1 C11 C12 F12 . . . . 3.5(7) ?
C16 C11 C12 C13 . . . . 1.4(7) ?
B1 C11 C12 C13 . . . . -177.6(5) ?
F12 C12 C13 F13 . . . . -2.4(6) ?
C11 C12 C13 F13 . . . . 178.7(4) ?
F12 C12 C13 C14 . . . . 179.1(4) ?
C11 C12 C13 C14 . . . . 0.2(7) ?
F13 C13 C14 F14 . . . . -0.7(7) ?
C12 C13 C14 F14 . . . . 177.8(4) ?
F13 C13 C14 C15 . . . . 179.8(4) ?
C12 C13 C14 C15 . . . . -1.7(7) ?
F14 C14 C15 F15 . . . . -2.4(7) ?
C13 C14 C15 F15 . . . . 177.1(4) ?
F14 C14 C15 C16 . . . . -178.0(4) ?
C13 C14 C15 C16 . . . . 1.5(7) ?
F15 C15 C16 F16 . . . . 2.7(7) ?
C14 C15 C16 F16 . . . . 178.2(4) ?
F15 C15 C16 C11 . . . . -175.4(4) ?
C14 C15 C16 C11 . . . . 0.2(8) ?
C12 C11 C16 F16 . . . . -179.6(4) ?
B1 C11 C16 F16 . . . . -0.6(7) ?
C12 C11 C16 C15 . . . . -1.6(7) ?
B1 C11 C16 C15 . . . . 177.5(4) ?
C5 C3 C4 C21 . . . . -57.2(7) ?
C2 C3 C4 C21 . . . . 179.5(6) ?
C5 C3 C4 C21A . . . . -76.7(9) ?
C2 C3 C4 C21A . . . . 160.0(8) ?
C5 C3 C4 B1 . . . . 163.4(4) ?
C2 C3 C4 B1 . . . . 40.0(5) ?
C11 B1 C4 C21 . . . . 12.6(9) ?
C1 B1 C4 C21 . . . . -171.6(7) ?
C11 B1 C4 C21A . . . . 30.2(10) ?
C1 B1 C4 C21A . . . . -154.0(9) ?
C11 B1 C4 C3 . . . . 149.2(5) ?
C1 B1 C4 C3 . . . . -35.0(5) ?
C3 C4 C21 C22 . . . . 110.1(13) ?
B1 C4 C21 C22 . . . . -119.6(12) ?
C3 C4 C21 C26 . . . . -70.2(12) ?
B1 C4 C21 C26 . . . . 60.0(14) ?
C26 C21 C22 F22 . . . . -178.1(10) ?
C4 C21 C22 F22 . . . . 2.(2) ?
C26 C21 C22 C23 . . . . 0.5(19) ?
C4 C21 C22 C23 . . . . -179.8(10) ?
F22 C22 C23 F23 . . . . -1.4(14) ?
C21 C22 C23 F23 . . . . 180.0(10) ?
F22 C22 C23 C24 . . . . 179.8(11) ?
C21 C22 C23 C24 . . . . 1.1(17) ?
F23 C23 C24 F24 . . . . -1.5(17) ?
C22 C23 C24 F24 . . . . 177.3(11) ?
F23 C23 C24 C25 . . . . 179.1(10) ?
C22 C23 C24 C25 . . . . -2.1(18) ?
F24 C24 C25 F25 . . . . 0.9(19) ?
C23 C24 C25 F25 . . . . -179.6(10) ?
F24 C24 C25 C26 . . . . -178.1(11) ?
C23 C24 C25 C26 . . . . 1.4(19) ?
F25 C25 C26 F26 . . . . 0.2(15) ?
C24 C25 C26 F26 . . . . 179.2(11) ?
F25 C25 C26 C21 . . . . -178.6(10) ?
C24 C25 C26 C21 . . . . 0.4(17) ?
C22 C21 C26 F26 . . . . 179.9(10) ?
C4 C21 C26 F26 . . . . 0.2(16) ?
C22 C21 C26 C25 . . . . -1.3(18) ?
C4 C21 C26 C25 . . . . 179.0(10) ?
C3 C4 C21A C26A . . . . -59.(3) ?
B1 C4 C21A C26A . . . . 55.(3) ?
C3 C4 C21A C22A . . . . 119.1(19) ?
B1 C4 C21A C22A . . . . -127.2(18) ?
C26A C21A C22A F22A . . . . 178.4(19) ?
C4 C21A C22A F22A . . . . 0.(3) ?
C26A C21A C22A C23A . . . . 2.(3) ?
C4 C21A C22A C23A . . . . -176.(2) ?
F22A C22A C23A F23A . . . . 7.(4) ?
C21A C22A C23A F23A . . . . -177.(2) ?
F22A C22A C23A C24A . . . . -179.(2) ?
C21A C22A C23A C24A . . . . -3.(4) ?
F23A C23A C24A F24A . . . . -5.(4) ?
C22A C23A C24A F24A . . . . -179.(2) ?
F23A C23A C24A C25A . . . . 177.(2) ?
C22A C23A C24A C25A . . . . 3.(4) ?
F24A C24A C25A F25A . . . . 0.(2) ?
C23A C24A C25A F25A . . . . 178.(2) ?
F24A C24A C25A C26A . . . . 179.5(17) ?
C23A C24A C25A C26A . . . . -3.(3) ?
C22A C21A C26A F26A . . . . 178.(2) ?
C4 C21A C26A F26A . . . . -4.(4) ?
C22A C21A C26A C25A . . . . -2.(3) ?
C4 C21A C26A C25A . . . . 176.4(19) ?
F25A C25A C26A F26A . . . . 2.(3) ?
C24A C25A C26A F26A . . . . -177.9(18) ?
F25A C25A C26A C21A . . . . -178.(2) ?
C24A C25A C26A C21A . . . . 2.(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_erk8290
_database_code_depnum_ccdc_archive 'CCDC 1487580'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H8 B2 F20'
_chemical_formula_iupac          ?
_chemical_formula_weight         757.97

_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                   10.7742(5)
_cell_length_b                   9.7124(4)
_cell_length_c                   26.4759(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.3470(10)
_cell_angle_gamma                90
_cell_volume                     2747.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9489
_cell_measurement_theta_min      2.6069
_cell_measurement_theta_max      27.5631
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_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            58235
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_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             6337
_reflns_number_gt                5229
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         6337
_refine_ls_number_parameters     461
_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)+(0.0367P)²+2.0281P] 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         0.293
_refine_diff_density_min         -0.245
_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'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.23933(16) 0.64290(16) 0.60236(6) 0.0135(3) Uani d . . . 1 . .
C C1 0.16273(14) 0.64234(15) 0.64979(6) 0.0139(3) Uani d . . . 1 . .
H H1 0.1804 0.7324 0.6675 0.017 Uiso calc U . R 1 . .
B B2 0.20385(15) 0.52943(17) 0.68942(6) 0.0135(3) Uani d . . . 1 . .
C C2 0.02535(14) 0.64972(16) 0.62388(6) 0.0152(3) Uani d . . . 1 . .
H H2A -0.0072 0.5561 0.6154 0.018 Uiso calc U . R 1 . .
H H2B -0.0284 0.6939 0.6469 0.018 Uiso calc U . R 1 . .
C C3 0.02666(13) 0.73518(15) 0.57545(5) 0.0141(3) Uani d . . . 1 . .
H H3 0.0381 0.8341 0.5854 0.017 Uiso calc U . R 1 . .
C C4 0.14667(13) 0.68560(15) 0.55380(5) 0.0127(3) Uani d . . . 1 . .
H H4 0.1241 0.5996 0.534 0.015 Uiso calc U . R 1 . .
C C5 -0.09251(14) 0.72267(18) 0.53803(6) 0.0204(3) Uani d . . . 1 . .
H H5A -0.1039 0.6267 0.5269 0.031 Uiso calc U . R 1 . .
H H5B -0.086 0.7814 0.5084 0.031 Uiso calc U . R 1 . .
H H5C -0.1644 0.7518 0.5547 0.031 Uiso calc U . R 1 . .
C C11 0.38102(14) 0.60464(15) 0.60153(6) 0.0149(3) Uani d . . . 1 . .
C C12 0.41801(14) 0.50822(16) 0.56769(6) 0.0155(3) Uani d . . . 1 . .
F F12 0.33229(8) 0.44787(9) 0.53331(3) 0.01866(19) Uani d . . . 1 . .
C C13 0.54097(15) 0.46793(16) 0.56780(6) 0.0194(3) Uani d . . . 1 . .
F F13 0.57101(9) 0.36886(10) 0.53626(4) 0.0260(2) Uani d . . . 1 . .
C C14 0.63305(14) 0.52929(18) 0.60131(7) 0.0232(4) Uani d . . . 1 . .
F F14 0.75238(9) 0.49088(12) 0.60170(5) 0.0349(3) Uani d . . . 1 . .
C C15 0.60156(15) 0.62812(18) 0.63465(7) 0.0232(4) Uani d . . . 1 . .
F F15 0.69069(9) 0.68774(12) 0.66749(4) 0.0358(3) Uani d . . . 1 . .
C C16 0.47737(14) 0.66243(16) 0.63479(6) 0.0175(3) Uani d . . . 1 . .
F F16 0.45019(9) 0.75736(10) 0.66875(4) 0.0245(2) Uani d . . . 1 . .
C C21 0.19698(14) 0.78629(15) 0.51800(6) 0.0147(3) Uani d . . . 1 . .
C C22 0.16400(14) 0.78308(16) 0.46549(6) 0.0175(3) Uani d . . . 1 . .
F F22 0.08593(9) 0.68464(10) 0.44467(3) 0.0227(2) Uani d . . . 1 . .
C C23 0.20914(15) 0.87776(19) 0.43341(6) 0.0225(4) Uani d . . . 1 . .
F F23 0.17263(10) 0.87256(12) 0.38299(4) 0.0326(3) Uani d . . . 1 . .
C C24 0.29097(16) 0.97837(18) 0.45311(7) 0.0256(4) Uani d . . . 1 . .
F F24 0.33731(10) 1.06884(12) 0.42208(4) 0.0373(3) Uani d . . . 1 . .
C C25 0.32494(15) 0.98667(17) 0.50510(7) 0.0229(4) Uani d . . . 1 . .
F F25 0.40345(10) 1.08548(11) 0.52469(4) 0.0336(3) Uani d . . . 1 . .
C C26 0.27697(15) 0.89174(16) 0.53621(6) 0.0173(3) Uani d . . . 1 . .
F F26 0.31094(9) 0.90244(9) 0.58697(3) 0.0220(2) Uani d . . . 1 . .
C C31 0.30913(14) 0.55988(15) 0.73561(6) 0.0152(3) Uani d . . . 1 . .
C C32 0.42461(15) 0.49504(16) 0.73897(6) 0.0191(3) Uani d . . . 1 . .
F F32 0.44551(9) 0.40343(10) 0.70257(4) 0.0275(2) Uani d . . . 1 . .
C C33 0.52228(15) 0.52300(17) 0.77657(7) 0.0234(4) Uani d . . . 1 . .
F F33 0.63493(9) 0.46409(11) 0.77599(5) 0.0354(3) Uani d . . . 1 . .
C C34 0.50231(16) 0.61429(18) 0.81439(6) 0.0243(4) Uani d . . . 1 . .
F F34 0.59490(10) 0.64261(12) 0.85182(4) 0.0370(3) Uani d . . . 1 . .
C C35 0.38843(16) 0.67884(17) 0.81352(6) 0.0215(3) Uani d . . . 1 . .
F F35 0.37115(10) 0.76830(12) 0.85025(4) 0.0337(3) Uani d . . . 1 . .
C C36 0.29512(14) 0.65355(16) 0.77373(6) 0.0166(3) Uani d . . . 1 . .
F F36 0.18584(9) 0.72141(10) 0.77318(4) 0.0238(2) Uani d . . . 1 . .
C C41 0.15536(13) 0.37627(15) 0.68463(6) 0.0136(3) Uani d . . . 1 . .
C C42 0.14342(13) 0.30523(15) 0.63873(5) 0.0133(3) Uani d . . . 1 . .
F F42 0.16839(9) 0.37004(9) 0.59609(3) 0.01796(19) Uani d . . . 1 . .
C C43 0.11296(14) 0.16758(16) 0.63449(6) 0.0149(3) Uani d . . . 1 . .
F F43 0.10478(9) 0.10303(9) 0.58933(3) 0.0198(2) Uani d . . . 1 . .
C C44 0.08981(14) 0.09599(15) 0.67711(6) 0.0161(3) Uani d . . . 1 . .
F F44 0.05938(9) -0.03705(9) 0.67366(4) 0.0227(2) Uani d . . . 1 . .
C C45 0.09735(14) 0.16200(16) 0.72364(6) 0.0156(3) Uani d . . . 1 . .
F F45 0.07204(9) 0.09245(10) 0.76475(3) 0.0224(2) Uani d . . . 1 . .
C C46 0.13056(14) 0.29958(15) 0.72672(5) 0.0143(3) Uani d . . . 1 . .
F F46 0.13651(9) 0.36042(9) 0.77253(3) 0.0189(2) 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
B1 C11 . 1.574(2) ?
B1 C4 . 1.579(2) ?
B1 C1 . 1.588(2) ?
C1 B2 . 1.543(2) ?
C1 C2 . 1.551(2) ?
C1 H1 . 1.0 ?
B2 C41 . 1.576(2) ?
B2 C31 . 1.586(2) ?
C2 C3 . 1.529(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C5 . 1.523(2) ?
C3 C4 . 1.556(2) ?
C3 H3 . 1.0 ?
C4 C21 . 1.510(2) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C12 . 1.389(2) ?
C11 C16 . 1.391(2) ?
C12 F12 . 1.3455(17) ?
C12 C13 . 1.381(2) ?
C13 F13 . 1.3406(19) ?
C13 C14 . 1.379(2) ?
C14 F14 . 1.3376(18) ?
C14 C15 . 1.375(3) ?
C15 F15 . 1.3417(19) ?
C15 C16 . 1.379(2) ?
C16 F16 . 1.3459(19) ?
C21 C26 . 1.385(2) ?
C21 C22 . 1.390(2) ?
C22 F22 . 1.3442(19) ?
C22 C23 . 1.382(2) ?
C23 F23 . 1.3436(19) ?
C23 C24 . 1.374(3) ?
C24 F24 . 1.3422(19) ?
C24 C25 . 1.381(3) ?
C25 F25 . 1.3391(19) ?
C25 C26 . 1.380(2) ?
C26 F26 . 1.3510(18) ?
C31 C36 . 1.381(2) ?
C31 C32 . 1.387(2) ?
C32 F32 . 1.3516(19) ?
C32 C33 . 1.380(2) ?
C33 F33 . 1.344(2) ?
C33 C34 . 1.375(3) ?
C34 F34 . 1.3416(18) ?
C34 C35 . 1.375(3) ?
C35 F35 . 1.3347(19) ?
C35 C36 . 1.382(2) ?
C36 F36 . 1.3477(18) ?
C41 C42 . 1.389(2) ?
C41 C46 . 1.394(2) ?
C42 F42 . 1.3492(17) ?
C42 C43 . 1.378(2) ?
C43 F43 . 1.3430(17) ?
C43 C44 . 1.375(2) ?
C44 F44 . 1.3333(17) ?
C44 C45 . 1.382(2) ?
C45 F45 . 1.3385(17) ?
C45 C46 . 1.383(2) ?
C46 F46 . 1.3433(17) ?

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
C11 B1 C4 . . 124.32(13) ?
C11 B1 C1 . . 127.83(13) ?
C4 B1 C1 . . 107.83(12) ?
B2 C1 C2 . . 120.54(13) ?
B2 C1 B1 . . 114.01(12) ?
C2 C1 B1 . . 102.31(12) ?
B2 C1 H1 . . 106.3 ?
C2 C1 H1 . . 106.3 ?
B1 C1 H1 . . 106.3 ?
C1 B2 C41 . . 123.55(13) ?
C1 B2 C31 . . 120.45(13) ?
C41 B2 C31 . . 115.78(13) ?
C3 C2 C1 . . 106.57(12) ?
C3 C2 H2A . . 110.4 ?
C1 C2 H2A . . 110.4 ?
C3 C2 H2B . . 110.4 ?
C1 C2 H2B . . 110.4 ?
H2A C2 H2B . . 108.6 ?
C5 C3 C2 . . 113.88(13) ?
C5 C3 C4 . . 114.00(12) ?
C2 C3 C4 . . 103.78(11) ?
C5 C3 H3 . . 108.3 ?
C2 C3 H3 . . 108.3 ?
C4 C3 H3 . . 108.3 ?
C21 C4 C3 . . 114.37(12) ?
C21 C4 B1 . . 116.17(12) ?
C3 C4 B1 . . 104.47(12) ?
C21 C4 H4 . . 107.1 ?
C3 C4 H4 . . 107.1 ?
B1 C4 H4 . . 107.1 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C12 C11 C16 . . 115.33(14) ?
C12 C11 B1 . . 121.80(13) ?
C16 C11 B1 . . 122.86(14) ?
F12 C12 C13 . . 116.95(14) ?
F12 C12 C11 . . 120.08(13) ?
C13 C12 C11 . . 122.95(14) ?
F13 C13 C14 . . 119.99(14) ?
F13 C13 C12 . . 120.67(15) ?
C14 C13 C12 . . 119.33(15) ?
F14 C14 C15 . . 120.36(15) ?
F14 C14 C13 . . 119.75(16) ?
C15 C14 C13 . . 119.89(15) ?
F15 C15 C14 . . 120.15(15) ?
F15 C15 C16 . . 120.54(16) ?
C14 C15 C16 . . 119.29(15) ?
F16 C16 C15 . . 117.47(14) ?
F16 C16 C11 . . 119.40(14) ?
C15 C16 C11 . . 123.13(15) ?
C26 C21 C22 . . 115.64(14) ?
C26 C21 C4 . . 121.18(13) ?
C22 C21 C4 . . 123.14(14) ?
F22 C22 C23 . . 118.19(14) ?
F22 C22 C21 . . 119.50(14) ?
C23 C22 C21 . . 122.31(15) ?
F23 C23 C24 . . 119.75(15) ?
F23 C23 C22 . . 120.29(16) ?
C24 C23 C22 . . 119.96(15) ?
F24 C24 C23 . . 120.28(16) ?
F24 C24 C25 . . 120.01(17) ?
C23 C24 C25 . . 119.71(15) ?
F25 C25 C26 . . 120.93(16) ?
F25 C25 C24 . . 120.11(15) ?
C26 C25 C24 . . 118.96(16) ?
F26 C26 C25 . . 117.89(14) ?
F26 C26 C21 . . 118.72(14) ?
C25 C26 C21 . . 123.38(15) ?
C36 C31 C32 . . 115.67(14) ?
C36 C31 B2 . . 123.50(14) ?
C32 C31 B2 . . 120.80(14) ?
F32 C32 C33 . . 117.56(15) ?
F32 C32 C31 . . 118.88(14) ?
C33 C32 C31 . . 123.50(15) ?
F33 C33 C34 . . 120.57(15) ?
F33 C33 C32 . . 120.98(16) ?
C34 C33 C32 . . 118.45(15) ?
F34 C34 C33 . . 119.96(16) ?
F34 C34 C35 . . 119.76(16) ?
C33 C34 C35 . . 120.27(14) ?
F35 C35 C34 . . 119.46(14) ?
F35 C35 C36 . . 121.02(16) ?
C34 C35 C36 . . 119.48(15) ?
F36 C36 C31 . . 119.41(13) ?
F36 C36 C35 . . 118.08(14) ?
C31 C36 C35 . . 122.49(15) ?
C42 C41 C46 . . 115.35(13) ?
C42 C41 B2 . . 122.12(13) ?
C46 C41 B2 . . 122.36(13) ?
F42 C42 C43 . . 117.09(13) ?
F42 C42 C41 . . 119.62(13) ?
C43 C42 C41 . . 123.21(14) ?
F43 C43 C44 . . 119.77(13) ?
F43 C43 C42 . . 120.89(13) ?
C44 C43 C42 . . 119.34(14) ?
F44 C44 C43 . . 120.17(14) ?
F44 C44 C45 . . 119.78(14) ?
C43 C44 C45 . . 120.05(14) ?
F45 C45 C44 . . 119.73(13) ?
F45 C45 C46 . . 121.18(14) ?
C44 C45 C46 . . 119.09(14) ?
F46 C46 C45 . . 117.41(13) ?
F46 C46 C41 . . 119.65(13) ?
C45 C46 C41 . . 122.93(14) ?

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 B1 C1 B2 . . . . -33.4(2) ?
C4 B1 C1 B2 . . . . 145.01(13) ?
C11 B1 C1 C2 . . . . -165.20(14) ?
C4 B1 C1 C2 . . . . 13.20(15) ?
C2 C1 B2 C41 . . . . 38.7(2) ?
B1 C1 B2 C41 . . . . -83.60(17) ?
C2 C1 B2 C31 . . . . -147.00(14) ?
B1 C1 B2 C31 . . . . 90.73(16) ?
B2 C1 C2 C3 . . . . -160.57(13) ?
B1 C1 C2 C3 . . . . -32.81(14) ?
C1 C2 C3 C5 . . . . 164.80(12) ?
C1 C2 C3 C4 . . . . 40.29(14) ?
C5 C3 C4 C21 . . . . 77.21(16) ?
C2 C3 C4 C21 . . . . -158.35(12) ?
C5 C3 C4 B1 . . . . -154.70(13) ?
C2 C3 C4 B1 . . . . -30.26(14) ?
C11 B1 C4 C21 . . . . -44.2(2) ?
C1 B1 C4 C21 . . . . 137.30(13) ?
C11 B1 C4 C3 . . . . -171.22(13) ?
C1 B1 C4 C3 . . . . 10.31(15) ?
C4 B1 C11 C12 . . . . -51.0(2) ?
C1 B1 C11 C12 . . . . 127.14(16) ?
C4 B1 C11 C16 . . . . 130.07(16) ?
C1 B1 C11 C16 . . . . -51.8(2) ?
C16 C11 C12 F12 . . . . -178.87(13) ?
B1 C11 C12 F12 . . . . 2.1(2) ?
C16 C11 C12 C13 . . . . 2.2(2) ?
B1 C11 C12 C13 . . . . -176.78(14) ?
F12 C12 C13 F13 . . . . -2.7(2) ?
C11 C12 C13 F13 . . . . 176.24(14) ?
F12 C12 C13 C14 . . . . 178.21(14) ?
C11 C12 C13 C14 . . . . -2.8(2) ?
F13 C13 C14 F14 . . . . 0.9(2) ?
C12 C13 C14 F14 . . . . 179.97(14) ?
F13 C13 C14 C15 . . . . -178.14(14) ?
C12 C13 C14 C15 . . . . 0.9(2) ?
F14 C14 C15 F15 . . . . 0.7(2) ?
C13 C14 C15 F15 . . . . 179.70(15) ?
F14 C14 C15 C16 . . . . -177.66(15) ?
C13 C14 C15 C16 . . . . 1.4(2) ?
F15 C15 C16 F16 . . . . 0.2(2) ?
C14 C15 C16 F16 . . . . 178.55(14) ?
F15 C15 C16 C11 . . . . 179.68(14) ?
C14 C15 C16 C11 . . . . -2.0(3) ?
C12 C11 C16 F16 . . . . 179.68(13) ?
B1 C11 C16 F16 . . . . -1.4(2) ?
C12 C11 C16 C15 . . . . 0.2(2) ?
B1 C11 C16 C15 . . . . 179.21(15) ?
C3 C4 C21 C26 . . . . 85.49(17) ?
B1 C4 C21 C26 . . . . -36.40(19) ?
C3 C4 C21 C22 . . . . -92.36(17) ?
B1 C4 C21 C22 . . . . 145.75(14) ?
C26 C21 C22 F22 . . . . -179.51(13) ?
C4 C21 C22 F22 . . . . -1.6(2) ?
C26 C21 C22 C23 . . . . 0.8(2) ?
C4 C21 C22 C23 . . . . 178.72(14) ?
F22 C22 C23 F23 . . . . 1.7(2) ?
C21 C22 C23 F23 . . . . -178.56(14) ?
F22 C22 C23 C24 . . . . -178.78(14) ?
C21 C22 C23 C24 . . . . 1.0(2) ?
F23 C23 C24 F24 . . . . -1.9(2) ?
C22 C23 C24 F24 . . . . 178.55(14) ?
F23 C23 C24 C25 . . . . 177.68(15) ?
C22 C23 C24 C25 . . . . -1.8(2) ?
F24 C24 C25 F25 . . . . 0.5(2) ?
C23 C24 C25 F25 . . . . -179.17(15) ?
F24 C24 C25 C26 . . . . -179.42(14) ?
C23 C24 C25 C26 . . . . 1.0(2) ?
F25 C25 C26 F26 . . . . 0.5(2) ?
C24 C25 C26 F26 . . . . -179.60(14) ?
F25 C25 C26 C21 . . . . -179.02(14) ?
C24 C25 C26 C21 . . . . 0.9(2) ?
C22 C21 C26 F26 . . . . 178.78(13) ?
C4 C21 C26 F26 . . . . 0.8(2) ?
C22 C21 C26 C25 . . . . -1.7(2) ?
C4 C21 C26 C25 . . . . -179.67(14) ?
C1 B2 C31 C36 . . . . 65.4(2) ?
C41 B2 C31 C36 . . . . -119.88(16) ?
C1 B2 C31 C32 . . . . -112.54(17) ?
C41 B2 C31 C32 . . . . 62.21(19) ?
C36 C31 C32 F32 . . . . -179.13(13) ?
B2 C31 C32 F32 . . . . -1.1(2) ?
C36 C31 C32 C33 . . . . -1.9(2) ?
B2 C31 C32 C33 . . . . 176.16(15) ?
F32 C32 C33 F33 . . . . 1.9(2) ?
C31 C32 C33 F33 . . . . -175.36(14) ?
F32 C32 C33 C34 . . . . -179.00(14) ?
C31 C32 C33 C34 . . . . 3.7(2) ?
F33 C33 C34 F34 . . . . -1.6(2) ?
C32 C33 C34 F34 . . . . 179.28(14) ?
F33 C33 C34 C35 . . . . 177.13(14) ?
C32 C33 C34 C35 . . . . -2.0(2) ?
F34 C34 C35 F35 . . . . -0.5(2) ?
C33 C34 C35 F35 . . . . -179.26(15) ?
F34 C34 C35 C36 . . . . 177.33(14) ?
C33 C34 C35 C36 . . . . -1.4(2) ?
C32 C31 C36 F36 . . . . 179.77(13) ?
B2 C31 C36 F36 . . . . 1.8(2) ?
C32 C31 C36 C35 . . . . -1.7(2) ?
B2 C31 C36 C35 . . . . -179.70(14) ?
F35 C35 C36 F36 . . . . -0.3(2) ?
C34 C35 C36 F36 . . . . -178.09(14) ?
F35 C35 C36 C31 . . . . -178.83(14) ?
C34 C35 C36 C31 . . . . 3.4(2) ?
C1 B2 C41 C42 . . . . 42.3(2) ?
C31 B2 C41 C42 . . . . -132.29(15) ?
C1 B2 C41 C46 . . . . -142.65(15) ?
C31 B2 C41 C46 . . . . 42.8(2) ?
C46 C41 C42 F42 . . . . -178.46(12) ?
B2 C41 C42 F42 . . . . -3.1(2) ?
C46 C41 C42 C43 . . . . -1.9(2) ?
B2 C41 C42 C43 . . . . 173.52(14) ?
F42 C42 C43 F43 . . . . -2.1(2) ?
C41 C42 C43 F43 . . . . -178.78(13) ?
F42 C42 C43 C44 . . . . 178.36(13) ?
C41 C42 C43 C44 . . . . 1.7(2) ?
F43 C43 C44 F44 . . . . 0.0(2) ?
C42 C43 C44 F44 . . . . 179.55(14) ?
F43 C43 C44 C45 . . . . -179.62(13) ?
C42 C43 C44 C45 . . . . -0.1(2) ?
F44 C44 C45 F45 . . . . -1.1(2) ?
C43 C44 C45 F45 . . . . 178.56(13) ?
F44 C44 C45 C46 . . . . 179.19(13) ?
C43 C44 C45 C46 . . . . -1.2(2) ?
F45 C45 C46 F46 . . . . 0.1(2) ?
C44 C45 C46 F46 . . . . 179.78(13) ?
F45 C45 C46 C41 . . . . -178.78(13) ?
C44 C45 C46 C41 . . . . 0.9(2) ?
C42 C41 C46 F46 . . . . -178.28(13) ?
B2 C41 C46 F46 . . . . 6.3(2) ?
C42 C41 C46 C45 . . . . 0.5(2) ?
B2 C41 C46 C45 . . . . -174.85(14) ?

####################################################################### 
# 
# 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_erk8294
_database_code_depnum_ccdc_archive 'CCDC 1487581'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H39 B2 Cl2 F20 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1047.22

_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                   13.0097(5)
_cell_length_b                   21.1601(9)
_cell_length_c                   17.7134(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.0350(10)
_cell_angle_gamma                90
_cell_volume                     4581.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.5462
_cell_measurement_theta_max      27.5354
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.149
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120

_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.96

_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            83251
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_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.

One P(tBu)3 anion, one dichloromethane molecule, one part 
of the five membered ring (B1-C4-C3-C2) and the coresponding 
C6F5 substituent were found disordered over two positions.
Several restraints (SADI, SAME, ISOR and SIMU) were used in 
order to improve refinement stability.

The hydrogen atom between the two boron atoms was refined
freely. The hydrogen atom at P1 was refined freely, but with
but with P-H distance restraints (DFIX). 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 92.3 25.4
2 0.500 0.000 0.500 92.3 25.4
_platon_squeeze_details          
;
A second badly disordered dichloromethane molecule was found
in the asymmetrical unit and could not be satisfactorily 
refined. The program SQUEEZE (A. L. Spek J. Appl. Cryst., 2003,
36, 7-13) was therefore used to remove mathematically the 
effect of the solvent. The quoted formula and derived 
parameters are not included the squeezed solvent molecule.
;

_reflns_number_total             8391
_reflns_number_gt                7094
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1641
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.095
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     893
_refine_ls_number_restraints     675
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+9.9795P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.992
_refine_diff_density_min         -0.558
_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'
P P 0.1023 0.0942 '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       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B2 0.4491(3) 0.68236(19) 0.3293(2) 0.0311(8) Uani d . . . 1.0 . .
H H1 0.477(3) 0.6601(16) 0.269(2) 0.031(9) Uiso d . . . 1.0 . .
C C1 0.3503(3) 0.63585(16) 0.32034(19) 0.0323(7) Uani d . . . 1.0 . .
H H1A 0.281(3) 0.6565(16) 0.3112(19) 0.027(8) Uiso d . . . 1.0 . .
B B1 0.3900(3) 0.62044(19) 0.2461(2) 0.0315(8) Uani d U . D 1.0 . .
C C2 0.3668(3) 0.57494(17) 0.3701(2) 0.0404(8) Uani d U . D 1.0 . .
H H2A 0.3929 0.5852 0.4282 0.048 Uiso calc U P R 0.867(3) A 1
H H2B 0.2966 0.5518 0.3569 0.048 Uiso calc U P R 0.867(3) A 1
H H2C 0.4203 0.5823 0.4246 0.048 Uiso calc U P R 0.133(3) A 2
H H2D 0.2966 0.5617 0.3755 0.048 Uiso calc U P R 0.133(3) A 2
C C3 0.4510(4) 0.53411(18) 0.3505(2) 0.0338(10) Uani d U P D 0.867(3) A 1
H H3 0.5253 0.5516 0.3801 0.041 Uiso calc U P R 0.867(3) A 1
C C4 0.4257(3) 0.54519(18) 0.2598(2) 0.0288(8) Uani d U P D 0.867(3) A 1
H H4 0.3558 0.5217 0.2334 0.035 Uiso calc U P R 0.867(3) A 1
C C5 0.4497(9) 0.4651(4) 0.3738(6) 0.047(3) Uani d U P D 0.867(3) A 1
H H5A 0.5056 0.4419 0.3595 0.07 Uiso calc U P R 0.867(3) A 1
H H5B 0.4651 0.4619 0.4319 0.07 Uiso calc U P R 0.867(3) A 1
H H5C 0.3775 0.447 0.3451 0.07 Uiso calc U P R 0.867(3) A 1
C C21 0.5031(4) 0.5190(3) 0.2209(3) 0.0294(15) Uani d U P D 0.867(3) A 1
C C22 0.6172(4) 0.5150(2) 0.2556(3) 0.0313(10) Uani d U P D 0.867(3) A 1
F F22 0.66778(19) 0.53458(11) 0.33141(16) 0.0400(6) Uani d U P D 0.867(3) A 1
C C23 0.6833(3) 0.49135(18) 0.2157(3) 0.0379(9) Uani d U P D 0.867(3) A 1
F F23 0.7931(2) 0.49158(12) 0.25231(18) 0.0529(7) Uani d U P D 0.867(3) A 1
C C24 0.6402(4) 0.4678(2) 0.1399(3) 0.0459(11) Uani d U P D 0.867(3) A 1
F F24 0.7045(3) 0.44533(14) 0.1012(2) 0.0677(9) Uani d U P D 0.867(3) A 1
C C25 0.5277(4) 0.4681(6) 0.1040(5) 0.0455(15) Uani d U P D 0.867(3) A 1
F F25 0.4840(3) 0.44403(14) 0.02906(16) 0.0615(9) Uani d U P D 0.867(3) A 1
C C26 0.4630(3) 0.49380(18) 0.1437(2) 0.0341(9) Uani d U P D 0.867(3) A 1
F F26 0.3541(2) 0.49329(11) 0.10362(14) 0.0449(7) Uani d U P D 0.867(3) A 1
C C3A 0.406(2) 0.5259(9) 0.3301(16) 0.040(7) Uani d U P D 0.133(3) A 2
H H3A 0.3409 0.5081 0.2873 0.048 Uiso calc U P R 0.133(3) A 2
C C4A 0.4713(16) 0.5641(8) 0.2863(11) 0.020(5) Uani d U P D 0.133(3) A 2
H H4A 0.5418 0.5804 0.3252 0.024 Uiso calc U P R 0.133(3) A 2
C C5A 0.468(6) 0.470(2) 0.378(4) 0.034(11) Uani d U P D 0.133(3) A 2
H H501 0.4896 0.4415 0.3428 0.05 Uiso calc U P R 0.133(3) A 2
H H502 0.5343 0.4855 0.4208 0.05 Uiso calc U P R 0.133(3) A 2
H H503 0.4217 0.4479 0.4026 0.05 Uiso calc U P R 0.133(3) A 2
C C21A 0.4914(14) 0.521(2) 0.2233(18) 0.028(9) Uani d U P D 0.133(3) A 2
C C22A 0.5968(15) 0.5101(14) 0.2256(13) 0.024(7) Uani d U P D 0.133(3) A 2
F F22A 0.6818(14) 0.5313(8) 0.2859(12) 0.044(4) Uani d U P D 0.133(3) A 2
C C23A 0.6210(16) 0.4789(16) 0.1651(14) 0.048(7) Uani d U P D 0.133(3) A 2
F F23A 0.7224(16) 0.4662(10) 0.1679(13) 0.067(6) Uani d U P D 0.133(3) A 2
C C24A 0.5352(16) 0.463(4) 0.097(3) 0.042(9) Uani d U P D 0.133(3) A 2
F F24A 0.566(3) 0.4288(15) 0.0435(17) 0.121(11) Uani d U P D 0.133(3) A 2
C C25A 0.4297(16) 0.470(2) 0.0958(17) 0.085(12) Uani d U P D 0.133(3) A 2
F F25A 0.3442(18) 0.4501(10) 0.0331(12) 0.087(7) Uani d U P D 0.133(3) A 2
C C26A 0.4055(13) 0.5030(12) 0.1553(12) 0.037(5) Uani d U P D 0.133(3) A 2
F F26A 0.3005(11) 0.5127(6) 0.1488(8) 0.042(4) Uani d U P D 0.133(3) A 2
C C11 0.3305(2) 0.64192(14) 0.15422(18) 0.0254(6) Uani d . . . 1.0 . .
C C12 0.2179(2) 0.64125(15) 0.11578(19) 0.0293(7) Uani d . . . 1.0 . .
F F12 0.15107(15) 0.62618(11) 0.15680(12) 0.0453(5) Uani d . . . 1.0 . .
C C13 0.1681(2) 0.65449(15) 0.0350(2) 0.0303(7) Uani d . . . 1.0 . .
F F13 0.05842(14) 0.65308(11) 0.00021(12) 0.0457(5) Uani d . . . 1.0 . .
C C14 0.2308(2) 0.66863(15) -0.01111(18) 0.0282(6) Uani d . . . 1.0 . .
F F14 0.18414(15) 0.68060(10) -0.09031(11) 0.0394(5) Uani d . . . 1.0 . .
C C15 0.3427(2) 0.67085(15) 0.02445(18) 0.0280(6) Uani d . . . 1.0 . .
F F15 0.40435(15) 0.68584(11) -0.02061(11) 0.0426(5) Uani d . . . 1.0 . .
C C16 0.3893(2) 0.65715(14) 0.10498(18) 0.0264(6) Uani d . . . 1.0 . .
F F16 0.50028(14) 0.65912(10) 0.13544(11) 0.0390(5) Uani d . . . 1.0 . .
C C31 0.4180(2) 0.75618(16) 0.30883(17) 0.0296(7) Uani d . . . 1.0 . .
C C32 0.4748(2) 0.79557(16) 0.27423(17) 0.0298(7) Uani d . . . 1.0 . .
F F32 0.55544(14) 0.77082(9) 0.25088(11) 0.0360(4) Uani d . . . 1.0 . .
C C33 0.4580(3) 0.85936(17) 0.26262(18) 0.0326(7) Uani d . . . 1.0 . .
F F33 0.51867(16) 0.89419(10) 0.22976(12) 0.0413(5) Uani d . . . 1.0 . .
C C34 0.3774(3) 0.88817(16) 0.2846(2) 0.0358(7) Uani d . . . 1.0 . .
F F34 0.35728(18) 0.95043(10) 0.27202(14) 0.0507(6) Uani d . . . 1.0 . .
C C35 0.3176(3) 0.85180(18) 0.3190(2) 0.0378(8) Uani d . . . 1.0 . .
F F35 0.23828(18) 0.87952(11) 0.34104(15) 0.0526(6) Uani d . . . 1.0 . .
C C36 0.3393(3) 0.78832(17) 0.33136(18) 0.0325(7) Uani d . . . 1.0 . .
F F36 0.27852(17) 0.75776(10) 0.36866(12) 0.0431(5) Uani d . . . 1.0 . .
C C41 0.5673(3) 0.67621(15) 0.40057(17) 0.0283(7) Uani d . . . 1.0 . .
C C42 0.6665(2) 0.66851(15) 0.38890(17) 0.0268(6) Uani d . . . 1.0 . .
F F42 0.67137(14) 0.66332(9) 0.31410(10) 0.0324(4) Uani d . . . 1.0 . .
C C43 0.7660(3) 0.66568(16) 0.45048(19) 0.0307(7) Uani d . . . 1.0 . .
F F43 0.85995(14) 0.65735(10) 0.43560(11) 0.0390(5) Uani d . . . 1.0 . .
C C44 0.7691(3) 0.67124(16) 0.52878(19) 0.0331(7) Uani d . . . 1.0 . .
F F44 0.86655(16) 0.66887(11) 0.58985(11) 0.0456(5) Uani d . . . 1.0 . .
C C45 0.6745(3) 0.68040(16) 0.54463(18) 0.0333(7) Uani d . . . 1.0 . .
F F45 0.67730(17) 0.68713(11) 0.62085(11) 0.0449(5) Uani d . . . 1.0 . .
C C46 0.5764(3) 0.68297(16) 0.48071(19) 0.0311(7) Uani d . . . 1.0 . .
F F46 0.48518(16) 0.69364(10) 0.49916(11) 0.0397(5) Uani d . . . 1.0 . .
P P1 0.77914(7) 0.74276(5) 0.15519(6) 0.0278(3) Uani d U P D 0.848(2) B 1
H H1B 0.715(3) 0.730(2) 0.193(2) 0.038(11) Uiso d . P D 0.848(2) B 1
C C51 0.7749(4) 0.6741(2) 0.0874(3) 0.0370(11) Uani d U P D 0.848(2) B 1
C C52 0.7646(5) 0.6136(2) 0.1315(4) 0.0627(15) Uani d U P D 0.848(2) B 1
H H52A 0.6987 0.6159 0.1463 0.094 Uiso calc U P R 0.848(2) B 1
H H52B 0.7595 0.5771 0.0963 0.094 Uiso calc U P R 0.848(2) B 1
H H52C 0.8291 0.6091 0.1802 0.094 Uiso calc U P R 0.848(2) B 1
C C53 0.6738(3) 0.6763(2) 0.0103(3) 0.0488(12) Uani d U P D 0.848(2) B 1
H H53A 0.6074 0.6774 0.0246 0.073 Uiso calc U P R 0.848(2) B 1
H H53B 0.6769 0.7143 -0.0205 0.073 Uiso calc U P R 0.848(2) B 1
H H53C 0.6725 0.6387 -0.0223 0.073 Uiso calc U P R 0.848(2) B 1
C C54 0.8767(3) 0.6724(2) 0.0633(3) 0.0375(9) Uani d U P D 0.848(2) B 1
H H54A 0.8814 0.7116 0.0352 0.056 Uiso calc U P R 0.848(2) B 1
H H54B 0.9419 0.6682 0.1115 0.056 Uiso calc U P R 0.848(2) B 1
H H54C 0.8723 0.6363 0.0277 0.056 Uiso calc U P R 0.848(2) B 1
C C55 0.7221(4) 0.8168(2) 0.1007(3) 0.0296(11) Uani d U P D 0.848(2) B 1
C C56 0.5975(3) 0.8093(2) 0.0604(3) 0.0473(11) Uani d U P D 0.848(2) B 1
H H56A 0.5819 0.774 0.0223 0.071 Uiso calc U P R 0.848(2) B 1
H H56B 0.5645 0.8009 0.1015 0.071 Uiso calc U P R 0.848(2) B 1
H H56C 0.5666 0.8483 0.0317 0.071 Uiso calc U P R 0.848(2) B 1
C C57 0.7755(3) 0.83322(19) 0.0375(2) 0.0349(9) Uani d U P D 0.848(2) B 1
H H57A 0.7648 0.7981 -0.0005 0.052 Uiso calc U P R 0.848(2) B 1
H H57B 0.7416 0.8715 0.0084 0.052 Uiso calc U P R 0.848(2) B 1
H H57C 0.854 0.8405 0.0645 0.052 Uiso calc U P R 0.848(2) B 1
C C58 0.7401(4) 0.8725(2) 0.1590(3) 0.0461(11) Uani d U P D 0.848(2) B 1
H H58A 0.8187 0.8791 0.1862 0.069 Uiso calc U P R 0.848(2) B 1
H H58B 0.7076 0.9108 0.1292 0.069 Uiso calc U P R 0.848(2) B 1
H H58C 0.7055 0.8634 0.199 0.069 Uiso calc U P R 0.848(2) B 1
C C59 0.9110(5) 0.7528(3) 0.2402(3) 0.0438(14) Uani d U P D 0.848(2) B 1
C C60 0.9565(4) 0.6877(3) 0.2743(3) 0.0673(16) Uani d U P D 0.848(2) B 1
H H60A 0.9726 0.663 0.2329 0.101 Uiso calc U P R 0.848(2) B 1
H H60B 1.0238 0.6933 0.3206 0.101 Uiso calc U P R 0.848(2) B 1
H H60C 0.9022 0.6652 0.2913 0.101 Uiso calc U P R 0.848(2) B 1
C C61 0.9961(4) 0.7873(3) 0.2125(3) 0.0563(14) Uani d U P D 0.848(2) B 1
H H61A 0.9676 0.8288 0.1907 0.085 Uiso calc U P R 0.848(2) B 1
H H61B 1.064 0.7928 0.2583 0.085 Uiso calc U P R 0.848(2) B 1
H H61C 1.0111 0.7623 0.1708 0.085 Uiso calc U P R 0.848(2) B 1
C C62 0.8876(4) 0.7889(3) 0.3080(3) 0.0604(14) Uani d U P D 0.848(2) B 1
H H62A 0.8584 0.8308 0.2887 0.091 Uiso calc U P R 0.848(2) B 1
H H62B 0.834 0.7654 0.3246 0.091 Uiso calc U P R 0.848(2) B 1
H H62C 0.9556 0.7934 0.354 0.091 Uiso calc U P R 0.848(2) B 1
P P1A 0.8529(4) 0.7465(3) 0.1354(3) 0.0326(16) Uani d U P D 0.152(2) B 2
H H1C 0.911(13) 0.740(10) 0.090(9) 0.02(5) Uiso d . P D 0.152(2) B 2
C C51A 0.8082(14) 0.6629(7) 0.1091(11) 0.034(7) Uani d U P D 0.152(2) B 2
C C52A 0.8937(15) 0.6151(9) 0.1573(13) 0.038(5) Uani d U P D 0.152(2) B 2
H H52D 0.9639 0.6242 0.1506 0.058 Uiso calc U P R 0.152(2) B 2
H H52E 0.902 0.6183 0.2143 0.058 Uiso calc U P R 0.152(2) B 2
H H52F 0.8699 0.5723 0.138 0.058 Uiso calc U P R 0.152(2) B 2
C C53A 0.7008(13) 0.6455(10) 0.1227(11) 0.024(4) Uani d U P D 0.152(2) B 2
H H53D 0.643 0.675 0.0929 0.037 Uiso calc U P R 0.152(2) B 2
H H53E 0.6795 0.6023 0.1039 0.037 Uiso calc U P R 0.152(2) B 2
H H53F 0.7116 0.6483 0.1802 0.037 Uiso calc U P R 0.152(2) B 2
C C54A 0.790(2) 0.6530(12) 0.0182(11) 0.048(6) Uani d U P D 0.152(2) B 2
H H54D 0.7348 0.6833 -0.0137 0.072 Uiso calc U P R 0.152(2) B 2
H H54E 0.8585 0.6596 0.0085 0.072 Uiso calc U P R 0.152(2) B 2
H H54F 0.7634 0.6099 0.0026 0.072 Uiso calc U P R 0.152(2) B 2
C C55A 0.7447(14) 0.8073(8) 0.0921(11) 0.022(6) Uani d U P D 0.152(2) B 2
C C56A 0.6700(18) 0.7896(13) 0.0058(11) 0.051(6) Uani d U P D 0.152(2) B 2
H H56D 0.715 0.7826 -0.0279 0.077 Uiso calc U P R 0.152(2) B 2
H H56E 0.6294 0.7509 0.0075 0.077 Uiso calc U P R 0.152(2) B 2
H H56F 0.6183 0.8241 -0.0168 0.077 Uiso calc U P R 0.152(2) B 2
C C57A 0.800(2) 0.8713(10) 0.0876(17) 0.060(7) Uani d U P D 0.152(2) B 2
H H57D 0.8473 0.8664 0.0553 0.09 Uiso calc U P R 0.152(2) B 2
H H57E 0.7437 0.903 0.0628 0.09 Uiso calc U P R 0.152(2) B 2
H H57F 0.844 0.885 0.142 0.09 Uiso calc U P R 0.152(2) B 2
C C58A 0.6715(17) 0.8180(12) 0.1436(13) 0.043(6) Uani d U P D 0.152(2) B 2
H H58D 0.6349 0.7784 0.1478 0.064 Uiso calc U P R 0.152(2) B 2
H H58E 0.7167 0.8322 0.1974 0.064 Uiso calc U P R 0.152(2) B 2
H H58F 0.6164 0.8503 0.1182 0.064 Uiso calc U P R 0.152(2) B 2
C C59A 0.9369(15) 0.7600(9) 0.2432(9) 0.040(8) Uani d U P D 0.152(2) B 2
C C60A 0.880(2) 0.7310(12) 0.2987(14) 0.052(7) Uani d U P D 0.152(2) B 2
H H60D 0.865 0.6861 0.2859 0.078 Uiso calc U P R 0.152(2) B 2
H H60E 0.927 0.7354 0.3549 0.078 Uiso calc U P R 0.152(2) B 2
H H60F 0.8103 0.753 0.2904 0.078 Uiso calc U P R 0.152(2) B 2
C C61A 1.0477(16) 0.7253(12) 0.2608(16) 0.054(7) Uani d U P D 0.152(2) B 2
H H61D 1.0341 0.681 0.2443 0.081 Uiso calc U P R 0.152(2) B 2
H H61E 1.0894 0.7456 0.2307 0.081 Uiso calc U P R 0.152(2) B 2
H H61F 1.0895 0.7274 0.3184 0.081 Uiso calc U P R 0.152(2) B 2
C C62A 0.9554(18) 0.8296(8) 0.2683(13) 0.040(5) Uani d U P D 0.152(2) B 2
H H62D 0.8845 0.8506 0.2567 0.06 Uiso calc U P R 0.152(2) B 2
H H62E 0.9967 0.8322 0.326 0.06 Uiso calc U P R 0.152(2) B 2
H H62F 0.9967 0.8504 0.2383 0.06 Uiso calc U P R 0.152(2) B 2
C C71 0.9029(7) 0.5085(4) 0.5958(5) 0.062(3) Uani d U P D 0.493(4) C 1
H H71A 0.9673 0.5249 0.5842 0.075 Uiso calc U P R 0.493(4) C 1
H H71B 0.8892 0.5374 0.6353 0.075 Uiso calc U P R 0.493(4) C 1
Cl Cl1 0.78836(19) 0.51060(9) 0.50626(13) 0.0420(6) Uani d U P D 0.493(4) C 1
Cl Cl2 0.9330(3) 0.4375(2) 0.6372(3) 0.1148(17) Uani d U P D 0.493(4) C 1
C C71A 0.9183(8) 0.5043(4) 0.5004(5) 0.062(2) Uani d U P D 0.507(4) C 2
H H71C 0.956 0.5449 0.5004 0.074 Uiso calc U P R 0.507(4) C 2
H H71D 0.9039 0.4824 0.4484 0.074 Uiso calc U P R 0.507(4) C 2
Cl Cl1A 0.9964(3) 0.45180(17) 0.5903(2) 0.0960(13) Uani d U P D 0.507(4) C 2
Cl Cl2A 0.8081(11) 0.5129(6) 0.5231(8) 0.312(7) Uani d U P D 0.507(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
B2 C1 . 1.584(5) ?
B2 C31 . 1.623(5) ?
B2 C41 . 1.627(5) ?
B2 B1 . 1.924(6) ?
B2 H1 . 1.33(3) ?
C1 C2 . 1.535(5) ?
C1 B1 . 1.603(5) ?
C1 H1A . 0.97(3) ?
B1 C4A . 1.591(15) ?
B1 C11 . 1.610(5) ?
B1 C4 . 1.653(5) ?
B1 H1 . 1.35(3) ?
C2 C3A . 1.448(17) ?
C2 C3 . 1.526(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C2 H2C . 0.99 ?
C2 H2D . 0.99 ?
C3 C5 . 1.519(7) ?
C3 C4 . 1.544(5) ?
C3 H3 . 1.0 ?
C4 C21 . 1.509(6) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C21 C26 . 1.391(5) ?
C21 C22 . 1.401(6) ?
C22 F22 . 1.343(6) ?
C22 C23 . 1.381(5) ?
C23 F23 . 1.352(5) ?
C23 C24 . 1.359(6) ?
C24 F24 . 1.338(5) ?
C24 C25 . 1.382(7) ?
C25 F25 . 1.352(6) ?
C25 C26 . 1.380(7) ?
C26 F26 . 1.350(5) ?
C3A C5A . 1.51(2) ?
C3A C4A . 1.554(18) ?
C3A H3A . 1.0 ?
C4A C21A . 1.533(17) ?
C4A H4A . 1.0 ?
C5A H501 . 0.98 ?
C5A H502 . 0.98 ?
C5A H503 . 0.98 ?
C21A C22A . 1.377(13) ?
C21A C26A . 1.386(16) ?
C22A F22A . 1.325(14) ?
C22A C23A . 1.384(14) ?
C23A F23A . 1.330(14) ?
C23A C24A . 1.381(14) ?
C24A F24A . 1.348(15) ?
C24A C25A . 1.377(14) ?
C25A F25A . 1.344(14) ?
C25A C26A . 1.386(14) ?
C26A F26A . 1.347(14) ?
C11 C16 . 1.381(4) ?
C11 C12 . 1.387(4) ?
C12 F12 . 1.349(4) ?
C12 C13 . 1.382(5) ?
C13 F13 . 1.346(3) ?
C13 C14 . 1.371(5) ?
C14 F14 . 1.348(4) ?
C14 C15 . 1.374(4) ?
C15 F15 . 1.349(3) ?
C15 C16 . 1.376(4) ?
C16 F16 . 1.358(3) ?
C31 C32 . 1.388(4) ?
C31 C36 . 1.396(4) ?
C32 F32 . 1.357(3) ?
C32 C33 . 1.372(5) ?
C33 F33 . 1.349(4) ?
C33 C34 . 1.379(5) ?
C34 F34 . 1.347(4) ?
C34 C35 . 1.376(5) ?
C35 F35 . 1.355(4) ?
C35 C36 . 1.375(5) ?
C36 F36 . 1.356(4) ?
C41 C42 . 1.384(4) ?
C41 C46 . 1.391(4) ?
C42 F42 . 1.352(3) ?
C42 C43 . 1.379(4) ?
C43 F43 . 1.347(4) ?
C43 C44 . 1.379(5) ?
C44 F44 . 1.356(4) ?
C44 C45 . 1.368(5) ?
C45 F45 . 1.345(3) ?
C45 C46 . 1.387(5) ?
C46 F46 . 1.353(4) ?
P1 C55 . 1.856(5) ?
P1 C59 . 1.867(5) ?
P1 C51 . 1.875(4) ?
P1 H1B . 1.272(19) ?
C51 C54 . 1.525(5) ?
C51 C52 . 1.528(6) ?
C51 C53 . 1.539(7) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C58 . 1.532(6) ?
C55 C56 . 1.540(6) ?
C55 C57 . 1.546(6) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C60 . 1.540(7) ?
C59 C62 . 1.540(6) ?
C59 C61 . 1.540(7) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
P1A C55A . 1.866(13) ?
P1A C59A . 1.868(14) ?
P1A C51A . 1.872(13) ?
P1A H1C . 1.28(2) ?
C51A C52A . 1.528(14) ?
C51A C53A . 1.542(14) ?
C51A C54A . 1.557(14) ?
C52A H52D . 0.98 ?
C52A H52E . 0.98 ?
C52A H52F . 0.98 ?
C53A H53D . 0.98 ?
C53A H53E . 0.98 ?
C53A H53F . 0.98 ?
C54A H54D . 0.98 ?
C54A H54E . 0.98 ?
C54A H54F . 0.98 ?
C55A C58A . 1.544(14) ?
C55A C57A . 1.549(14) ?
C55A C56A . 1.550(14) ?
C56A H56D . 0.98 ?
C56A H56E . 0.98 ?
C56A H56F . 0.98 ?
C57A H57D . 0.98 ?
C57A H57E . 0.98 ?
C57A H57F . 0.98 ?
C58A H58D . 0.98 ?
C58A H58E . 0.98 ?
C58A H58F . 0.98 ?
C59A C62A . 1.532(14) ?
C59A C61A . 1.551(14) ?
C59A C60A . 1.552(15) ?
C60A H60D . 0.98 ?
C60A H60E . 0.98 ?
C60A H60F . 0.98 ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A H62D . 0.98 ?
C62A H62E . 0.98 ?
C62A H62F . 0.98 ?
C71 Cl2 . 1.660(9) ?
C71 Cl1 . 1.766(7) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C71A Cl2A . 1.626(12) ?
C71A Cl1A . 1.921(8) ?
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
C1 B2 C31 . . 116.3(3) ?
C1 B2 C41 . . 123.2(3) ?
C31 B2 C41 . . 110.3(3) ?
C1 B2 B1 . . 53.3(2) ?
C31 B2 B1 . . 118.7(2) ?
C41 B2 B1 . . 124.3(3) ?
C1 B2 H1 . . 97.6(15) ?
C31 B2 H1 . . 106.1(15) ?
C41 B2 H1 . . 98.9(15) ?
B1 B2 H1 . . 44.5(14) ?
C2 C1 B2 . . 121.0(3) ?
C2 C1 B1 . . 106.2(3) ?
B2 C1 B1 . . 74.3(2) ?
C2 C1 H1A . . 114.(2) ?
B2 C1 H1A . . 115.(2) ?
B1 C1 H1A . . 120.1(19) ?
C4A B1 C1 . . 97.9(6) ?
C4A B1 C11 . . 132.9(7) ?
C1 B1 C11 . . 126.4(3) ?
C1 B1 C4 . . 103.2(3) ?
C11 B1 C4 . . 115.7(3) ?
C4A B1 B2 . . 97.9(8) ?
C1 B1 B2 . . 52.41(19) ?
C11 B1 B2 . . 120.6(3) ?
C4 B1 B2 . . 121.7(3) ?
C4A B1 H1 . . 88.5(16) ?
C1 B1 H1 . . 95.9(14) ?
C11 B1 H1 . . 100.8(14) ?
C4 B1 H1 . . 113.0(14) ?
B2 B1 H1 . . 43.7(14) ?
C3A C2 C1 . . 108.8(9) ?
C3 C2 C1 . . 108.3(3) ?
C3 C2 H2A . . 110.0 ?
C1 C2 H2A . . 110.0 ?
C3 C2 H2B . . 110.0 ?
C1 C2 H2B . . 110.0 ?
H2A C2 H2B . . 108.4 ?
C3A C2 H2C . . 109.9 ?
C1 C2 H2C . . 109.9 ?
C3A C2 H2D . . 109.9 ?
C1 C2 H2D . . 109.9 ?
H2C C2 H2D . . 108.3 ?
C5 C3 C2 . . 114.0(5) ?
C5 C3 C4 . . 114.2(5) ?
C2 C3 C4 . . 103.7(3) ?
C5 C3 H3 . . 108.2 ?
C2 C3 H3 . . 108.2 ?
C4 C3 H3 . . 108.2 ?
C21 C4 C3 . . 118.9(4) ?
C21 C4 B1 . . 119.0(4) ?
C3 C4 B1 . . 104.4(3) ?
C21 C4 H4 . . 104.3 ?
C3 C4 H4 . . 104.3 ?
B1 C4 H4 . . 104.3 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C26 C21 C22 . . 113.2(4) ?
C26 C21 C4 . . 120.3(4) ?
C22 C21 C4 . . 126.5(4) ?
F22 C22 C23 . . 116.5(4) ?
F22 C22 C21 . . 120.2(4) ?
C23 C22 C21 . . 123.3(5) ?
F23 C23 C24 . . 119.1(4) ?
F23 C23 C22 . . 119.6(4) ?
C24 C23 C22 . . 121.3(4) ?
F24 C24 C23 . . 121.2(4) ?
F24 C24 C25 . . 121.0(4) ?
C23 C24 C25 . . 117.8(4) ?
F25 C25 C26 . . 121.7(5) ?
F25 C25 C24 . . 118.2(5) ?
C26 C25 C24 . . 120.1(4) ?
F26 C26 C25 . . 116.2(4) ?
F26 C26 C21 . . 119.6(4) ?
C25 C26 C21 . . 124.2(4) ?
C2 C3A C5A . . 119.(3) ?
C2 C3A C4A . . 102.6(13) ?
C5A C3A C4A . . 114.(2) ?
C2 C3A H3A . . 106.6 ?
C5A C3A H3A . . 106.6 ?
C4A C3A H3A . . 106.6 ?
C21A C4A C3A . . 108.(2) ?
C21A C4A B1 . . 111.9(19) ?
C3A C4A B1 . . 102.8(13) ?
C21A C4A H4A . . 111.2 ?
C3A C4A H4A . . 111.2 ?
B1 C4A H4A . . 111.2 ?
C3A C5A H501 . . 109.5 ?
C3A C5A H502 . . 109.5 ?
H501 C5A H502 . . 109.5 ?
C3A C5A H503 . . 109.5 ?
H501 C5A H503 . . 109.5 ?
H502 C5A H503 . . 109.5 ?
C22A C21A C26A . . 118.6(15) ?
C22A C21A C4A . . 119.6(15) ?
C26A C21A C4A . . 120.6(15) ?
F22A C22A C21A . . 121.0(15) ?
F22A C22A C23A . . 115.9(16) ?
C21A C22A C23A . . 123.0(15) ?
F23A C23A C24A . . 118.4(16) ?
F23A C23A C22A . . 123.6(16) ?
C24A C23A C22A . . 118.0(15) ?
F24A C24A C25A . . 126.(2) ?
F24A C24A C23A . . 114.(2) ?
C25A C24A C23A . . 118.9(19) ?
F25A C25A C24A . . 120.9(17) ?
F25A C25A C26A . . 116.6(16) ?
C24A C25A C26A . . 122.3(16) ?
F26A C26A C25A . . 120.0(15) ?
F26A C26A C21A . . 121.6(14) ?
C25A C26A C21A . . 118.2(14) ?
C16 C11 C12 . . 114.4(3) ?
C16 C11 B1 . . 121.7(3) ?
C12 C11 B1 . . 123.7(3) ?
F12 C12 C13 . . 116.4(3) ?
F12 C12 C11 . . 120.3(3) ?
C13 C12 C11 . . 123.2(3) ?
F13 C13 C14 . . 119.1(3) ?
F13 C13 C12 . . 121.1(3) ?
C14 C13 C12 . . 119.8(3) ?
F14 C14 C13 . . 120.8(3) ?
F14 C14 C15 . . 120.0(3) ?
C13 C14 C15 . . 119.2(3) ?
F15 C15 C14 . . 119.2(3) ?
F15 C15 C16 . . 121.5(3) ?
C14 C15 C16 . . 119.3(3) ?
F16 C16 C15 . . 115.9(3) ?
F16 C16 C11 . . 120.0(3) ?
C15 C16 C11 . . 124.1(3) ?
C32 C31 C36 . . 112.8(3) ?
C32 C31 B2 . . 123.1(3) ?
C36 C31 B2 . . 123.8(3) ?
F32 C32 C33 . . 115.8(3) ?
F32 C32 C31 . . 119.1(3) ?
C33 C32 C31 . . 125.1(3) ?
F33 C33 C32 . . 121.0(3) ?
F33 C33 C34 . . 119.6(3) ?
C32 C33 C34 . . 119.4(3) ?
F34 C34 C35 . . 120.8(3) ?
F34 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 118.5(3) ?
F35 C35 C36 . . 120.8(3) ?
F35 C35 C34 . . 119.2(3) ?
C36 C35 C34 . . 120.0(3) ?
F36 C36 C35 . . 114.9(3) ?
F36 C36 C31 . . 120.9(3) ?
C35 C36 C31 . . 124.1(3) ?
C42 C41 C46 . . 114.0(3) ?
C42 C41 B2 . . 125.1(3) ?
C46 C41 B2 . . 120.7(3) ?
F42 C42 C43 . . 115.2(3) ?
F42 C42 C41 . . 121.0(3) ?
C43 C42 C41 . . 123.9(3) ?
F43 C43 C44 . . 119.5(3) ?
F43 C43 C42 . . 121.3(3) ?
C44 C43 C42 . . 119.2(3) ?
F44 C44 C45 . . 120.2(3) ?
F44 C44 C43 . . 119.7(3) ?
C45 C44 C43 . . 120.1(3) ?
F45 C45 C44 . . 120.3(3) ?
F45 C45 C46 . . 121.1(3) ?
C44 C45 C46 . . 118.7(3) ?
F46 C46 C45 . . 116.6(3) ?
F46 C46 C41 . . 119.3(3) ?
C45 C46 C41 . . 124.2(3) ?
C55 P1 C59 . . 114.6(2) ?
C55 P1 C51 . . 113.8(2) ?
C59 P1 C51 . . 115.0(2) ?
C55 P1 H1B . . 103.6(19) ?
C59 P1 H1B . . 100.7(19) ?
C51 P1 H1B . . 107.3(19) ?
C54 C51 C52 . . 111.1(4) ?
C54 C51 C53 . . 108.3(4) ?
C52 C51 C53 . . 106.4(4) ?
C54 C51 P1 . . 111.1(3) ?
C52 C51 P1 . . 108.1(3) ?
C53 C51 P1 . . 111.9(3) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C51 C54 H54A . . 109.5 ?
C51 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C51 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C58 C55 C56 . . 106.6(4) ?
C58 C55 C57 . . 108.2(4) ?
C56 C55 C57 . . 110.5(4) ?
C58 C55 P1 . . 110.9(3) ?
C56 C55 P1 . . 108.9(3) ?
C57 C55 P1 . . 111.5(3) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C60 C59 C62 . . 106.8(4) ?
C60 C59 C61 . . 109.1(4) ?
C62 C59 C61 . . 111.7(5) ?
C60 C59 P1 . . 109.8(4) ?
C62 C59 P1 . . 108.2(4) ?
C61 C59 P1 . . 111.1(3) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C55A P1A C59A . . 114.2(8) ?
C55A P1A C51A . . 115.0(8) ?
C59A P1A C51A . . 115.0(8) ?
C55A P1A H1C . . 110.(9) ?
C59A P1A H1C . . 113.(9) ?
C51A P1A H1C . . 86.(9) ?
C52A C51A C53A . . 106.3(14) ?
C52A C51A C54A . . 108.4(15) ?
C53A C51A C54A . . 107.5(14) ?
C52A C51A P1A . . 112.4(12) ?
C53A C51A P1A . . 114.0(11) ?
C54A C51A P1A . . 108.0(13) ?
C51A C52A H52D . . 109.5 ?
C51A C52A H52E . . 109.5 ?
H52D C52A H52E . . 109.5 ?
C51A C52A H52F . . 109.5 ?
H52D C52A H52F . . 109.5 ?
H52E C52A H52F . . 109.5 ?
C51A C53A H53D . . 109.5 ?
C51A C53A H53E . . 109.5 ?
H53D C53A H53E . . 109.5 ?
C51A C53A H53F . . 109.5 ?
H53D C53A H53F . . 109.5 ?
H53E C53A H53F . . 109.5 ?
C51A C54A H54D . . 109.5 ?
C51A C54A H54E . . 109.5 ?
H54D C54A H54E . . 109.5 ?
C51A C54A H54F . . 109.5 ?
H54D C54A H54F . . 109.5 ?
H54E C54A H54F . . 109.5 ?
C58A C55A C57A . . 107.0(16) ?
C58A C55A C56A . . 108.3(15) ?
C57A C55A C56A . . 107.8(16) ?
C58A C55A P1A . . 112.9(13) ?
C57A C55A P1A . . 109.0(14) ?
C56A C55A P1A . . 111.7(13) ?
C55A C56A H56D . . 109.5 ?
C55A C56A H56E . . 109.5 ?
H56D C56A H56E . . 109.5 ?
C55A C56A H56F . . 109.5 ?
H56D C56A H56F . . 109.5 ?
H56E C56A H56F . . 109.5 ?
C55A C57A H57D . . 109.5 ?
C55A C57A H57E . . 109.5 ?
H57D C57A H57E . . 109.5 ?
C55A C57A H57F . . 109.5 ?
H57D C57A H57F . . 109.5 ?
H57E C57A H57F . . 109.5 ?
C55A C58A H58D . . 109.5 ?
C55A C58A H58E . . 109.5 ?
H58D C58A H58E . . 109.5 ?
C55A C58A H58F . . 109.5 ?
H58D C58A H58F . . 109.5 ?
H58E C58A H58F . . 109.5 ?
C62A C59A C61A . . 110.7(16) ?
C62A C59A C60A . . 105.0(15) ?
C61A C59A C60A . . 107.5(16) ?
C62A C59A P1A . . 115.0(13) ?
C61A C59A P1A . . 108.1(13) ?
C60A C59A P1A . . 110.3(14) ?
C59A C60A H60D . . 109.5 ?
C59A C60A H60E . . 109.5 ?
H60D C60A H60E . . 109.5 ?
C59A C60A H60F . . 109.5 ?
H60D C60A H60F . . 109.5 ?
H60E C60A H60F . . 109.5 ?
C59A C61A H61D . . 109.5 ?
C59A C61A H61E . . 109.5 ?
H61D C61A H61E . . 109.5 ?
C59A C61A H61F . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C59A C62A H62D . . 109.5 ?
C59A C62A H62E . . 109.5 ?
H62D C62A H62E . . 109.5 ?
C59A C62A H62F . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
Cl2 C71 Cl1 . . 114.7(5) ?
Cl2 C71 H71A . . 108.6 ?
Cl1 C71 H71A . . 108.6 ?
Cl2 C71 H71B . . 108.6 ?
Cl1 C71 H71B . . 108.6 ?
H71A C71 H71B . . 107.6 ?
Cl2A C71A Cl1A . . 97.0(7) ?
Cl2A C71A H71C . . 112.4 ?
Cl1A C71A H71C . . 112.4 ?
Cl2A C71A H71D . . 112.4 ?
Cl1A C71A H71D . . 112.4 ?
H71C C71A H71D . . 109.9 ?

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
C31 B2 C1 C2 . . . . -152.8(3) ?
C41 B2 C1 C2 . . . . -10.8(5) ?
B1 B2 C1 C2 . . . . 99.8(3) ?
C31 B2 C1 B1 . . . . 107.4(3) ?
C41 B2 C1 B1 . . . . -110.6(3) ?
C2 C1 B1 C4A . . . . -24.5(9) ?
B2 C1 B1 C4A . . . . 93.9(8) ?
C2 C1 B1 C11 . . . . 138.2(3) ?
B2 C1 B1 C11 . . . . -103.4(4) ?
C2 C1 B1 C4 . . . . 1.6(4) ?
B2 C1 B1 C4 . . . . 120.0(3) ?
C2 C1 B1 B2 . . . . -118.4(3) ?
B2 C1 C2 C3A . . . . -83.9(13) ?
B1 C1 C2 C3A . . . . -2.7(13) ?
B2 C1 C2 C3 . . . . -59.8(4) ?
B1 C1 C2 C3 . . . . 21.4(4) ?
C1 C2 C3 C5 . . . . -161.6(6) ?
C1 C2 C3 C4 . . . . -36.8(4) ?
C5 C3 C4 C21 . . . . -63.5(7) ?
C2 C3 C4 C21 . . . . 171.8(4) ?
C5 C3 C4 B1 . . . . 161.0(6) ?
C2 C3 C4 B1 . . . . 36.3(4) ?
C1 B1 C4 C21 . . . . -158.6(3) ?
C11 B1 C4 C21 . . . . 59.2(5) ?
B2 B1 C4 C21 . . . . -104.9(4) ?
C1 B1 C4 C3 . . . . -23.3(4) ?
C11 B1 C4 C3 . . . . -165.4(3) ?
B2 B1 C4 C3 . . . . 30.4(4) ?
C3 C4 C21 C26 . . . . 141.9(5) ?
B1 C4 C21 C26 . . . . -89.1(7) ?
C3 C4 C21 C22 . . . . -36.1(9) ?
B1 C4 C21 C22 . . . . 92.9(8) ?
C26 C21 C22 F22 . . . . -176.8(5) ?
C4 C21 C22 F22 . . . . 1.4(10) ?
C26 C21 C22 C23 . . . . 3.0(9) ?
C4 C21 C22 C23 . . . . -178.9(5) ?
F22 C22 C23 F23 . . . . -3.0(6) ?
C21 C22 C23 F23 . . . . 177.3(5) ?
F22 C22 C23 C24 . . . . 177.2(4) ?
C21 C22 C23 C24 . . . . -2.5(8) ?
F23 C23 C24 F24 . . . . -0.3(6) ?
C22 C23 C24 F24 . . . . 179.5(4) ?
F23 C23 C24 C25 . . . . 179.9(8) ?
C22 C23 C24 C25 . . . . -0.3(9) ?
F24 C24 C25 F25 . . . . 1.0(15) ?
C23 C24 C25 F25 . . . . -179.1(8) ?
F24 C24 C25 C26 . . . . -177.4(8) ?
C23 C24 C25 C26 . . . . 2.4(15) ?
F25 C25 C26 F26 . . . . 0.2(14) ?
C24 C25 C26 F26 . . . . 178.6(8) ?
F25 C25 C26 C21 . . . . 179.7(8) ?
C24 C25 C26 C21 . . . . -1.9(16) ?
C22 C21 C26 F26 . . . . 178.7(5) ?
C4 C21 C26 F26 . . . . 0.4(9) ?
C22 C21 C26 C25 . . . . -0.8(11) ?
C4 C21 C26 C25 . . . . -179.1(8) ?
C1 C2 C3A C5A . . . . 157.(3) ?
C1 C2 C3A C4A . . . . 30.(2) ?
C2 C3A C4A C21A . . . . -164.6(17) ?
C5A C3A C4A C21A . . . . 65.(4) ?
C2 C3A C4A B1 . . . . -46.(2) ?
C5A C3A C4A B1 . . . . -177.(3) ?
C1 B1 C4A C21A . . . . 157.9(17) ?
C11 B1 C4A C21A . . . . -3.(2) ?
B2 B1 C4A C21A . . . . -149.2(17) ?
C1 B1 C4A C3A . . . . 42.1(14) ?
C11 B1 C4A C3A . . . . -118.8(13) ?
B2 B1 C4A C3A . . . . 95.0(14) ?
C3A C4A C21A C22A . . . . -123.(4) ?
B1 C4A C21A C22A . . . . 124.(4) ?
C3A C4A C21A C26A . . . . 70.(4) ?
B1 C4A C21A C26A . . . . -43.(4) ?
C26A C21A C22A F22A . . . . 174.(3) ?
C4A C21A C22A F22A . . . . 7.(6) ?
C26A C21A C22A C23A . . . . -4.(6) ?
C4A C21A C22A C23A . . . . -171.(3) ?
F22A C22A C23A F23A . . . . 5.(5) ?
C21A C22A C23A F23A . . . . -178.(4) ?
F22A C22A C23A C24A . . . . -172.(6) ?
C21A C22A C23A C24A . . . . 5.(7) ?
F23A C23A C24A F24A . . . . 7.(10) ?
C22A C23A C24A F24A . . . . -176.(5) ?
F23A C23A C24A C25A . . . . 174.(6) ?
C22A C23A C24A C25A . . . . -9.(11) ?
F24A C24A C25A F25A . . . . -9.(12) ?
C23A C24A C25A F25A . . . . -174.(6) ?
F24A C24A C25A C26A . . . . 176.(7) ?
C23A C24A C25A C26A . . . . 11.(11) ?
F25A C25A C26A F26A . . . . 1.(5) ?
C24A C25A C26A F26A . . . . 175.(6) ?
F25A C25A C26A C21A . . . . 176.(4) ?
C24A C25A C26A C21A . . . . -9.(8) ?
C22A C21A C26A F26A . . . . -179.(3) ?
C4A C21A C26A F26A . . . . -12.(6) ?
C22A C21A C26A C25A . . . . 5.(6) ?
C4A C21A C26A C25A . . . . 173.(4) ?
C4A B1 C11 C16 . . . . -58.4(11) ?
C1 B1 C11 C16 . . . . 145.3(3) ?
C4 B1 C11 C16 . . . . -82.6(4) ?
B2 B1 C11 C16 . . . . 81.7(4) ?
C4A B1 C11 C12 . . . . 115.5(11) ?
C1 B1 C11 C12 . . . . -40.8(5) ?
C4 B1 C11 C12 . . . . 91.3(4) ?
B2 B1 C11 C12 . . . . -104.4(3) ?
C16 C11 C12 F12 . . . . 179.0(3) ?
B1 C11 C12 F12 . . . . 4.7(5) ?
C16 C11 C12 C13 . . . . 0.1(5) ?
B1 C11 C12 C13 . . . . -174.2(3) ?
F12 C12 C13 F13 . . . . 0.9(5) ?
C11 C12 C13 F13 . . . . 179.8(3) ?
F12 C12 C13 C14 . . . . -178.4(3) ?
C11 C12 C13 C14 . . . . 0.6(5) ?
F13 C13 C14 F14 . . . . -0.5(5) ?
C12 C13 C14 F14 . . . . 178.8(3) ?
F13 C13 C14 C15 . . . . 179.2(3) ?
C12 C13 C14 C15 . . . . -1.5(5) ?
F14 C14 C15 F15 . . . . 0.8(5) ?
C13 C14 C15 F15 . . . . -178.9(3) ?
F14 C14 C15 C16 . . . . -178.6(3) ?
C13 C14 C15 C16 . . . . 1.8(5) ?
F15 C15 C16 F16 . . . . -0.6(4) ?
C14 C15 C16 F16 . . . . 178.8(3) ?
F15 C15 C16 C11 . . . . 179.6(3) ?
C14 C15 C16 C11 . . . . -1.1(5) ?
C12 C11 C16 F16 . . . . -179.7(3) ?
B1 C11 C16 F16 . . . . -5.3(4) ?
C12 C11 C16 C15 . . . . 0.1(5) ?
B1 C11 C16 C15 . . . . 174.6(3) ?
C1 B2 C31 C32 . . . . -146.2(3) ?
C41 B2 C31 C32 . . . . 67.2(4) ?
B1 B2 C31 C32 . . . . -85.4(4) ?
C1 B2 C31 C36 . . . . 40.6(4) ?
C41 B2 C31 C36 . . . . -106.0(3) ?
B1 B2 C31 C36 . . . . 101.3(3) ?
C36 C31 C32 F32 . . . . 178.7(3) ?
B2 C31 C32 F32 . . . . 4.8(4) ?
C36 C31 C32 C33 . . . . 0.1(4) ?
B2 C31 C32 C33 . . . . -173.7(3) ?
F32 C32 C33 F33 . . . . 0.1(4) ?
C31 C32 C33 F33 . . . . 178.7(3) ?
F32 C32 C33 C34 . . . . 179.9(3) ?
C31 C32 C33 C34 . . . . -1.5(5) ?
F33 C33 C34 F34 . . . . 1.4(5) ?
C32 C33 C34 F34 . . . . -178.3(3) ?
F33 C33 C34 C35 . . . . -179.1(3) ?
C32 C33 C34 C35 . . . . 1.2(5) ?
F34 C34 C35 F35 . . . . -0.6(5) ?
C33 C34 C35 F35 . . . . 179.9(3) ?
F34 C34 C35 C36 . . . . 179.9(3) ?
C33 C34 C35 C36 . . . . 0.5(5) ?
F35 C35 C36 F36 . . . . -2.1(5) ?
C34 C35 C36 F36 . . . . 177.4(3) ?
F35 C35 C36 C31 . . . . 178.6(3) ?
C34 C35 C36 C31 . . . . -2.0(5) ?
C32 C31 C36 F36 . . . . -177.7(3) ?
B2 C31 C36 F36 . . . . -3.9(5) ?
C32 C31 C36 C35 . . . . 1.6(5) ?
B2 C31 C36 C35 . . . . 175.4(3) ?
C1 B2 C41 C42 . . . . 122.1(4) ?
C31 B2 C41 C42 . . . . -94.0(4) ?
B1 B2 C41 C42 . . . . 56.8(5) ?
C1 B2 C41 C46 . . . . -62.5(5) ?
C31 B2 C41 C46 . . . . 81.4(4) ?
B1 B2 C41 C46 . . . . -127.8(3) ?
C46 C41 C42 F42 . . . . -177.9(3) ?
B2 C41 C42 F42 . . . . -2.3(5) ?
C46 C41 C42 C43 . . . . 1.9(5) ?
B2 C41 C42 C43 . . . . 177.6(3) ?
F42 C42 C43 F43 . . . . -1.0(4) ?
C41 C42 C43 F43 . . . . 179.2(3) ?
F42 C42 C43 C44 . . . . 179.3(3) ?
C41 C42 C43 C44 . . . . -0.5(5) ?
F43 C43 C44 F44 . . . . 0.6(5) ?
C42 C43 C44 F44 . . . . -179.6(3) ?
F43 C43 C44 C45 . . . . 179.3(3) ?
C42 C43 C44 C45 . . . . -1.0(5) ?
F44 C44 C45 F45 . . . . 0.0(5) ?
C43 C44 C45 F45 . . . . -178.6(3) ?
F44 C44 C45 C46 . . . . 179.6(3) ?
C43 C44 C45 C46 . . . . 0.9(5) ?
F45 C45 C46 F46 . . . . 1.2(5) ?
C44 C45 C46 F46 . . . . -178.4(3) ?
F45 C45 C46 C41 . . . . -179.8(3) ?
C44 C45 C46 C41 . . . . 0.6(5) ?
C42 C41 C46 F46 . . . . 177.1(3) ?
B2 C41 C46 F46 . . . . 1.2(5) ?
C42 C41 C46 C45 . . . . -2.0(5) ?
B2 C41 C46 C45 . . . . -177.8(3) ?
C55 P1 C51 C54 . . . . 87.3(4) ?
C59 P1 C51 C54 . . . . -47.6(4) ?
C55 P1 C51 C52 . . . . -150.5(3) ?
C59 P1 C51 C52 . . . . 74.5(4) ?
C55 P1 C51 C53 . . . . -33.8(4) ?
C59 P1 C51 C53 . . . . -168.7(3) ?
C59 P1 C55 C58 . . . . -38.3(4) ?
C51 P1 C55 C58 . . . . -173.4(3) ?
C59 P1 C55 C56 . . . . -155.3(3) ?
C51 P1 C55 C56 . . . . 69.6(4) ?
C59 P1 C55 C57 . . . . 82.4(4) ?
C51 P1 C55 C57 . . . . -52.7(4) ?
C55 P1 C59 C60 . . . . -173.7(3) ?
C51 P1 C59 C60 . . . . -39.1(4) ?
C55 P1 C59 C62 . . . . 70.1(4) ?
C51 P1 C59 C62 . . . . -155.3(3) ?
C55 P1 C59 C61 . . . . -52.8(4) ?
C51 P1 C59 C61 . . . . 81.7(4) ?
C55A P1A C51A C52A . . . . -170.3(13) ?
C59A P1A C51A C52A . . . . -34.5(16) ?
C55A P1A C51A C53A . . . . -49.3(15) ?
C59A P1A C51A C53A . . . . 86.5(14) ?
C55A P1A C51A C54A . . . . 70.2(15) ?
C59A P1A C51A C54A . . . . -154.1(13) ?
C59A P1A C55A C58A . . . . -51.6(16) ?
C51A P1A C55A C58A . . . . 84.5(15) ?
C59A P1A C55A C57A . . . . 67.2(17) ?
C51A P1A C55A C57A . . . . -156.7(14) ?
C59A P1A C55A C56A . . . . -173.8(14) ?
C51A P1A C55A C56A . . . . -37.7(17) ?
C55A P1A C59A C62A . . . . -32.9(18) ?
C51A P1A C59A C62A . . . . -169.0(14) ?
C55A P1A C59A C61A . . . . -157.3(14) ?
C51A P1A C59A C61A . . . . 66.6(16) ?
C55A P1A C59A C60A . . . . 85.5(16) ?
C51A P1A C59A C60A . . . . -50.6(16) ?

####################################################################### 
# 
# 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_erk8358
_database_code_depnum_ccdc_archive 'CCDC 1487582'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H37 B2 F20 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         962.29

_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                   12.8848(7)
_cell_length_b                   21.5150(10)
_cell_length_c                   17.7497(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.7960(10)
_cell_angle_gamma                90
_cell_volume                     4629.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.5312
_cell_measurement_theta_max      26.3050
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(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            8463
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_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.

The hydrogen between B1 and B2 atoms was refined freely.

The HPtBu3 cation is disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used
in order to improve refinement stability.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.004 417.9 30.0
2 0.500 1.000 0.545 417.9 29.9

_platon_squeeze_details          
;
One and a half badly disordered dichloromethane molecules were found
in the asymmetrical unit and could not be satisfactorily refined. 
The program SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was
therefore used to remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecules.
;


_reflns_number_total             8463
_reflns_number_gt                5979
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1550
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         8463
_refine_ls_number_parameters     716
_refine_ls_number_restraints     266
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+4.7302P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.519
_refine_diff_density_min         -0.289
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B2 0.4703(3) 0.69480(16) 0.8512(2) 0.0162(7) Uani d . . . 1.0 . .
H H1 0.490(3) 0.6793(16) 0.786(2) 0.031(10) Uiso d . . . 1.0 . .
B B1 0.4183(3) 0.63411(16) 0.7685(2) 0.0151(7) Uani d . . . 1.0 . .
C C1 0.3738(3) 0.64645(14) 0.84087(18) 0.0188(7) Uani d . . . 1.0 . .
H H1A 0.2981 0.6646 0.8257 0.023 Uiso calc U . R 1.0 . .
C C2 0.3918(3) 0.58582(15) 0.88905(19) 0.0227(7) Uani d . . . 1.0 . .
H H2A 0.3267 0.5766 0.9049 0.027 Uiso calc U . R 1.0 . .
H H2B 0.4574 0.5894 0.9381 0.027 Uiso calc U . R 1.0 . .
C C3 0.4089(3) 0.53403(14) 0.83466(19) 0.0225(7) Uani d . . . 1.0 . .
H H3 0.3357 0.524 0.7937 0.027 Uiso calc U . R 1.0 . .
C C4 0.4801(3) 0.56689(14) 0.79187(18) 0.0176(7) Uani d . . . 1.0 . .
H H4 0.5532 0.5754 0.8339 0.021 Uiso calc U . R 1.0 . .
C C5 0.4582(3) 0.47424(16) 0.8779(2) 0.0337(9) Uani d . . . 1.0 . .
H H5A 0.531 0.483 0.9173 0.051 Uiso calc U . R 1.0 . .
H H5B 0.4656 0.4438 0.8389 0.051 Uiso calc U . R 1.0 . .
H H5C 0.4097 0.4575 0.9052 0.051 Uiso calc U . R 1.0 . .
C C11 0.3539(3) 0.65135(13) 0.67596(18) 0.0153(6) Uani d . . . 1.0 . .
C C12 0.4108(2) 0.66833(13) 0.62519(17) 0.0149(6) Uani d . . . 1.0 . .
F F12 0.52202(15) 0.67568(9) 0.65589(10) 0.0245(4) Uani d . . . 1.0 . .
C C13 0.3628(3) 0.67755(14) 0.54426(18) 0.0193(7) Uani d . . . 1.0 . .
F F13 0.42344(16) 0.69492(10) 0.49924(11) 0.0301(5) Uani d . . . 1.0 . .
C C14 0.2520(3) 0.66903(14) 0.50913(17) 0.0193(7) Uani d . . . 1.0 . .
F F14 0.20325(16) 0.67620(9) 0.42942(11) 0.0310(5) Uani d . . . 1.0 . .
C C15 0.1894(3) 0.65295(15) 0.55614(19) 0.0214(7) Uani d . . . 1.0 . .
F F15 0.07960(16) 0.64635(10) 0.52219(12) 0.0360(5) Uani d . . . 1.0 . .
C C16 0.2416(3) 0.64511(14) 0.63778(19) 0.0195(7) Uani d . . . 1.0 . .
F F16 0.17524(16) 0.62785(10) 0.67945(12) 0.0330(5) Uani d . . . 1.0 . .
C C21 0.5038(3) 0.53016(13) 0.72696(18) 0.0171(7) Uani d . . . 1.0 . .
C C22 0.6110(3) 0.51777(15) 0.7297(2) 0.0257(8) Uani d . . . 1.0 . .
F F22 0.69650(17) 0.53631(9) 0.79237(13) 0.0359(5) Uani d . . . 1.0 . .
C C23 0.6337(4) 0.48595(16) 0.6690(3) 0.0367(10) Uani d . . . 1.0 . .
F F23 0.7395(2) 0.47479(11) 0.67541(17) 0.0558(7) Uani d . . . 1.0 . .
C C24 0.5489(4) 0.46582(16) 0.6035(2) 0.0371(10) Uani d . . . 1.0 . .
F F24 0.5715(3) 0.43516(10) 0.54440(15) 0.0657(9) Uani d . . . 1.0 . .
C C25 0.4433(4) 0.47672(16) 0.5985(2) 0.0349(10) Uani d . . . 1.0 . .
F F25 0.3588(2) 0.45772(10) 0.53372(13) 0.0537(7) Uani d . . . 1.0 . .
C C26 0.4212(3) 0.50779(14) 0.65906(19) 0.0250(8) Uani d . . . 1.0 . .
F F26 0.31390(17) 0.51634(9) 0.65109(11) 0.0311(5) Uani d . . . 1.0 . .
P P1 0.30064(7) 0.74845(4) 0.17688(5) 0.0155(3) Uani d U P D 0.896(2) A 1
H H2 0.228(3) 0.762(2) 0.211(3) 0.055(14) Uiso d . P D 0.896(2) A 1
C C51 0.4339(4) 0.7386(2) 0.2603(2) 0.0314(13) Uani d U P D 0.896(2) A 1
C C52 0.5208(4) 0.7061(2) 0.2311(2) 0.0424(12) Uani d U P D 0.896(2) A 1
H H52A 0.5277 0.7287 0.1851 0.064 Uiso calc U P R 0.896(2) A 1
H H52B 0.4974 0.6633 0.2152 0.064 Uiso calc U P R 0.896(2) A 1
H H52C 0.5922 0.7057 0.2745 0.064 Uiso calc U P R 0.896(2) A 1
C C53 0.4124(4) 0.7013(2) 0.3272(2) 0.0510(14) Uani d U P D 0.896(2) A 1
H H53A 0.4803 0.6992 0.3737 0.077 Uiso calc U P R 0.896(2) A 1
H H53B 0.3885 0.6592 0.3081 0.077 Uiso calc U P R 0.896(2) A 1
H H53C 0.3546 0.7218 0.3426 0.077 Uiso calc U P R 0.896(2) A 1
C C54 0.4810(4) 0.8025(2) 0.2955(3) 0.0475(13) Uani d U P D 0.896(2) A 1
H H54A 0.546 0.7963 0.3435 0.071 Uiso calc U P R 0.896(2) A 1
H H54B 0.4249 0.8257 0.3097 0.071 Uiso calc U P R 0.896(2) A 1
H H54C 0.5021 0.826 0.2556 0.071 Uiso calc U P R 0.896(2) A 1
C C55 0.2954(4) 0.81787(17) 0.1127(2) 0.0216(9) Uani d U P D 0.896(2) A 1
C C56 0.3975(3) 0.82220(18) 0.0871(2) 0.0273(9) Uani d U P D 0.896(2) A 1
H H56A 0.391 0.8586 0.0525 0.041 Uiso calc U P R 0.896(2) A 1
H H56B 0.4032 0.7845 0.0577 0.041 Uiso calc U P R 0.896(2) A 1
H H56C 0.4637 0.8263 0.1347 0.041 Uiso calc U P R 0.896(2) A 1
C C57 0.2843(4) 0.87609(19) 0.1596(3) 0.0378(11) Uani d U P D 0.896(2) A 1
H H57A 0.3506 0.8807 0.207 0.057 Uiso calc U P R 0.896(2) A 1
H H57B 0.2196 0.8719 0.1763 0.057 Uiso calc U P R 0.896(2) A 1
H H57C 0.2757 0.9128 0.1254 0.057 Uiso calc U P R 0.896(2) A 1
C C58 0.1927(3) 0.81589(18) 0.0368(2) 0.0291(9) Uani d U P D 0.896(2) A 1
H H58A 0.1895 0.8537 0.0054 0.044 Uiso calc U P R 0.896(2) A 1
H H58B 0.1264 0.8132 0.052 0.044 Uiso calc U P R 0.896(2) A 1
H H58C 0.1966 0.7795 0.0047 0.044 Uiso calc U P R 0.896(2) A 1
C C59 0.2448(3) 0.67629(18) 0.1199(2) 0.0215(9) Uani d U P D 0.896(2) A 1
C C60 0.2651(4) 0.61963(19) 0.1777(3) 0.0389(11) Uani d U P D 0.896(2) A 1
H H60A 0.2275 0.583 0.1481 0.058 Uiso calc U P R 0.896(2) A 1
H H60B 0.2363 0.6289 0.221 0.058 Uiso calc U P R 0.896(2) A 1
H H60C 0.3445 0.6114 0.2005 0.058 Uiso calc U P R 0.896(2) A 1
C C61 0.1193(3) 0.6824(2) 0.0831(3) 0.0353(10) Uani d U P D 0.896(2) A 1
H H61A 0.1008 0.7128 0.0395 0.053 Uiso calc U P R 0.896(2) A 1
H H61B 0.0894 0.6962 0.1242 0.053 Uiso calc U P R 0.896(2) A 1
H H61C 0.0874 0.642 0.062 0.053 Uiso calc U P R 0.896(2) A 1
C C62 0.2971(3) 0.66202(17) 0.0561(2) 0.0249(9) Uani d U P D 0.896(2) A 1
H H62A 0.2623 0.625 0.0258 0.037 Uiso calc U P R 0.896(2) A 1
H H62B 0.3763 0.6544 0.0821 0.037 Uiso calc U P R 0.896(2) A 1
H H62C 0.2863 0.6975 0.0196 0.037 Uiso calc U P R 0.896(2) A 1
P P1A 0.3746(7) 0.7483(4) 0.1565(5) 0.029(3) Uani d U P D 0.104(2) A 2
H H2C 0.45(2) 0.739(16) 0.120(17) 0.035 Uiso d U P D 0.104(2) A 2
C C51A 0.456(2) 0.7404(13) 0.2647(11) 0.028(10) Uani d U P D 0.104(2) A 2
C C52A 0.476(3) 0.6716(14) 0.291(2) 0.059(12) Uani d U P D 0.104(2) A 2
H H52D 0.5143 0.6505 0.2592 0.088 Uiso calc U P R 0.104(2) A 2
H H52E 0.5207 0.6695 0.3478 0.088 Uiso calc U P R 0.104(2) A 2
H H52F 0.4047 0.6511 0.2825 0.088 Uiso calc U P R 0.104(2) A 2
C C53A 0.395(4) 0.774(2) 0.315(2) 0.074(15) Uani d U P D 0.104(2) A 2
H H53D 0.3824 0.8173 0.2982 0.111 Uiso calc U P R 0.104(2) A 2
H H53E 0.3239 0.7533 0.3064 0.111 Uiso calc U P R 0.104(2) A 2
H H53F 0.4399 0.7717 0.3717 0.111 Uiso calc U P R 0.104(2) A 2
C C54A 0.571(3) 0.771(2) 0.284(2) 0.072(15) Uani d U P D 0.104(2) A 2
H H54D 0.5625 0.8146 0.2681 0.109 Uiso calc U P R 0.104(2) A 2
H H54E 0.6119 0.7676 0.3414 0.109 Uiso calc U P R 0.104(2) A 2
H H54F 0.6122 0.7492 0.2542 0.109 Uiso calc U P R 0.104(2) A 2
C C55A 0.334(2) 0.8301(8) 0.1255(15) 0.031(9) Uani d U P D 0.104(2) A 2
C C56A 0.421(3) 0.8774(14) 0.173(2) 0.052(11) Uani d U P D 0.104(2) A 2
H H56D 0.492 0.8674 0.1676 0.078 Uiso calc U P R 0.104(2) A 2
H H56E 0.3981 0.9193 0.1524 0.078 Uiso calc U P R 0.104(2) A 2
H H56F 0.4275 0.8756 0.2298 0.078 Uiso calc U P R 0.104(2) A 2
C C57A 0.221(2) 0.8439(18) 0.133(2) 0.054(11) Uani d U P D 0.104(2) A 2
H H57D 0.1674 0.8131 0.1017 0.08 Uiso calc U P R 0.104(2) A 2
H H57E 0.2264 0.8419 0.1889 0.08 Uiso calc U P R 0.104(2) A 2
H H57F 0.197 0.8855 0.1115 0.08 Uiso calc U P R 0.104(2) A 2
C C58A 0.323(3) 0.8401(17) 0.0373(16) 0.048(11) Uani d U P D 0.104(2) A 2
H H58D 0.3941 0.8316 0.0305 0.071 Uiso calc U P R 0.104(2) A 2
H H58E 0.2669 0.8119 0.0032 0.071 Uiso calc U P R 0.104(2) A 2
H H58F 0.3012 0.8832 0.0219 0.071 Uiso calc U P R 0.104(2) A 2
C C59A 0.2669(19) 0.6886(10) 0.1126(14) 0.035(10) Uani d U P D 0.104(2) A 2
C C60A 0.322(3) 0.6249(13) 0.113(2) 0.059(12) Uani d U P D 0.104(2) A 2
H H60D 0.3694 0.6273 0.0797 0.089 Uiso calc U P R 0.104(2) A 2
H H60E 0.3668 0.6138 0.1677 0.089 Uiso calc U P R 0.104(2) A 2
H H60F 0.2652 0.5933 0.0908 0.089 Uiso calc U P R 0.104(2) A 2
C C61A 0.194(3) 0.6830(18) 0.165(2) 0.058(12) Uani d U P D 0.104(2) A 2
H H61D 0.2395 0.6723 0.2197 0.087 Uiso calc U P R 0.104(2) A 2
H H61E 0.1565 0.7227 0.1648 0.087 Uiso calc U P R 0.104(2) A 2
H H61F 0.1386 0.6503 0.1432 0.087 Uiso calc U P R 0.104(2) A 2
C C62A 0.199(2) 0.7054(14) 0.0254(14) 0.026(7) Uani d U P D 0.104(2) A 2
H H62D 0.2483 0.7086 -0.0061 0.039 Uiso calc U P R 0.104(2) A 2
H H62E 0.1439 0.6729 0.0026 0.039 Uiso calc U P R 0.104(2) A 2
H H62F 0.1618 0.7452 0.0243 0.039 Uiso calc U P R 0.104(2) A 2
C C31 0.5889(3) 0.68558(13) 0.92078(17) 0.0162(6) Uani d . . . 1.0 . .
C C32 0.6881(3) 0.67529(14) 0.90842(17) 0.0176(7) Uani d . . . 1.0 . .
F F32 0.69308(15) 0.67170(8) 0.83342(10) 0.0221(4) Uani d . . . 1.0 . .
C C33 0.7881(3) 0.66781(16) 0.96925(19) 0.0234(7) Uani d . . . 1.0 . .
F F33 0.88145(16) 0.65697(10) 0.95353(11) 0.0324(5) Uani d . . . 1.0 . .
C C34 0.7912(3) 0.67045(16) 1.04790(18) 0.0249(8) Uani d . . . 1.0 . .
F F34 0.88743(17) 0.66275(11) 1.10781(11) 0.0412(6) Uani d . . . 1.0 . .
C C35 0.6954(3) 0.68124(16) 1.06319(18) 0.0248(8) Uani d . . . 1.0 . .
F F35 0.69848(18) 0.68464(11) 1.14020(11) 0.0375(5) Uani d . . . 1.0 . .
C C36 0.5984(3) 0.68857(14) 1.00052(19) 0.0204(7) Uani d . . . 1.0 . .
F F36 0.50694(16) 0.70019(9) 1.01980(11) 0.0282(5) Uani d . . . 1.0 . .
C C41 0.4371(3) 0.76740(14) 0.83256(17) 0.0156(6) Uani d . . . 1.0 . .
C C42 0.3553(3) 0.79672(15) 0.85352(18) 0.0203(7) Uani d . . . 1.0 . .
F F42 0.29548(16) 0.76541(8) 0.89143(11) 0.0281(5) Uani d . . . 1.0 . .
C C43 0.3279(3) 0.85905(15) 0.83905(19) 0.0212(7) Uani d . . . 1.0 . .
F F43 0.24564(17) 0.88382(9) 0.86036(13) 0.0337(5) Uani d . . . 1.0 . .
C C44 0.3851(3) 0.89512(14) 0.80273(19) 0.0230(7) Uani d . . . 1.0 . .
F F44 0.35957(18) 0.95541(9) 0.78693(12) 0.0341(5) Uani d . . . 1.0 . .
C C45 0.4693(3) 0.86874(14) 0.78198(17) 0.0174(7) Uani d . . . 1.0 . .
F F45 0.52708(16) 0.90390(8) 0.74729(11) 0.0275(5) Uani d . . . 1.0 . .
C C46 0.4918(2) 0.80692(14) 0.79647(16) 0.0153(6) Uani d . . . 1.0 . .
F F46 0.57481(15) 0.78361(8) 0.77374(10) 0.0212(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
B2 C1 . 1.583(5) ?
B2 C31 . 1.619(5) ?
B2 C41 . 1.624(4) ?
B2 B1 . 1.909(5) ?
B2 H1 . 1.31(3) ?
B1 C1 . 1.596(4) ?
B1 C11 . 1.612(4) ?
B1 C4 . 1.636(5) ?
B1 H1 . 1.30(4) ?
C1 C2 . 1.534(4) ?
C1 H1A . 1.0 ?
C2 C3 . 1.538(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C5 . 1.522(5) ?
C3 C4 . 1.547(4) ?
C3 H3 . 1.0 ?
C4 C21 . 1.511(4) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C16 . 1.381(5) ?
C11 C12 . 1.389(4) ?
C12 F12 . 1.359(4) ?
C12 C13 . 1.372(4) ?
C13 F13 . 1.346(4) ?
C13 C14 . 1.363(5) ?
C14 F14 . 1.348(3) ?
C14 C15 . 1.387(5) ?
C15 F15 . 1.344(4) ?
C15 C16 . 1.386(5) ?
C16 F16 . 1.358(4) ?
C21 C22 . 1.392(5) ?
C21 C26 . 1.395(5) ?
C22 F22 . 1.335(4) ?
C22 C23 . 1.388(5) ?
C23 F23 . 1.351(5) ?
C23 C24 . 1.368(6) ?
C24 F24 . 1.352(4) ?
C24 C25 . 1.354(6) ?
C25 F25 . 1.352(5) ?
C25 C26 . 1.374(5) ?
C26 F26 . 1.354(4) ?
P1 C59 . 1.859(4) ?
P1 C51 . 1.861(5) ?
P1 C55 . 1.866(4) ?
P1 H2 . 1.314(19) ?
C51 C53 . 1.535(6) ?
C51 C54 . 1.546(6) ?
C51 C52 . 1.552(6) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C56 . 1.534(5) ?
C55 C58 . 1.535(6) ?
C55 C57 . 1.537(5) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C61 . 1.530(6) ?
C59 C62 . 1.533(5) ?
C59 C60 . 1.557(5) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
P1A C51A . 1.858(14) ?
P1A C59A . 1.858(14) ?
P1A C55A . 1.866(14) ?
P1A H2C . 1.32(2) ?
C51A C52A . 1.547(15) ?
C51A C53A . 1.548(15) ?
C51A C54A . 1.553(15) ?
C52A H52D . 0.98 ?
C52A H52E . 0.98 ?
C52A H52F . 0.98 ?
C53A H53D . 0.98 ?
C53A H53E . 0.98 ?
C53A H53F . 0.98 ?
C54A H54D . 0.98 ?
C54A H54E . 0.98 ?
C54A H54F . 0.98 ?
C55A C57A . 1.527(15) ?
C55A C56A . 1.538(15) ?
C55A C58A . 1.541(15) ?
C56A H56D . 0.98 ?
C56A H56E . 0.98 ?
C56A H56F . 0.98 ?
C57A H57D . 0.98 ?
C57A H57E . 0.98 ?
C57A H57F . 0.98 ?
C58A H58D . 0.98 ?
C58A H58E . 0.98 ?
C58A H58F . 0.98 ?
C59A C61A . 1.533(15) ?
C59A C62A . 1.540(15) ?
C59A C60A . 1.543(15) ?
C60A H60D . 0.98 ?
C60A H60E . 0.98 ?
C60A H60F . 0.98 ?
C61A H61D . 0.98 ?
C61A H61E . 0.98 ?
C61A H61F . 0.98 ?
C62A H62D . 0.98 ?
C62A H62E . 0.98 ?
C62A H62F . 0.98 ?
C31 C36 . 1.380(4) ?
C31 C32 . 1.386(4) ?
C32 F32 . 1.356(3) ?
C32 C33 . 1.382(5) ?
C33 F33 . 1.344(4) ?
C33 C34 . 1.384(5) ?
C34 F34 . 1.342(4) ?
C34 C35 . 1.371(5) ?
C35 F35 . 1.356(4) ?
C35 C36 . 1.372(5) ?
C36 F36 . 1.357(4) ?
C41 C42 . 1.383(4) ?
C41 C46 . 1.391(4) ?
C42 F42 . 1.361(4) ?
C42 C43 . 1.389(5) ?
C43 F43 . 1.350(4) ?
C43 C44 . 1.373(5) ?
C44 F44 . 1.344(4) ?
C44 C45 . 1.380(5) ?
C45 F45 . 1.347(4) ?
C45 C46 . 1.367(4) ?
C46 F46 . 1.361(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
C1 B2 C31 . . 120.6(3) ?
C1 B2 C41 . . 117.8(3) ?
C31 B2 C41 . . 112.9(3) ?
C1 B2 B1 . . 53.42(18) ?
C31 B2 B1 . . 119.9(2) ?
C41 B2 B1 . . 120.1(2) ?
C1 B2 H1 . . 96.3(16) ?
C31 B2 H1 . . 103.3(16) ?
C41 B2 H1 . . 100.4(15) ?
B1 B2 H1 . . 43.0(16) ?
C1 B1 C11 . . 125.5(3) ?
C1 B1 C4 . . 102.7(2) ?
C11 B1 C4 . . 120.0(2) ?
C1 B1 B2 . . 52.80(18) ?
C11 B1 B2 . . 123.5(2) ?
C4 B1 B2 . . 113.3(2) ?
C1 B1 H1 . . 96.0(16) ?
C11 B1 H1 . . 98.5(16) ?
C4 B1 H1 . . 110.7(16) ?
B2 B1 H1 . . 43.3(15) ?
C2 C1 B2 . . 122.0(3) ?
C2 C1 B1 . . 106.3(2) ?
B2 C1 B1 . . 73.8(2) ?
C2 C1 H1A . . 115.5 ?
B2 C1 H1A . . 115.5 ?
B1 C1 H1A . . 115.5 ?
C1 C2 C3 . . 107.0(2) ?
C1 C2 H2A . . 110.3 ?
C3 C2 H2A . . 110.3 ?
C1 C2 H2B . . 110.3 ?
C3 C2 H2B . . 110.3 ?
H2A C2 H2B . . 108.6 ?
C5 C3 C2 . . 114.8(3) ?
C5 C3 C4 . . 114.7(3) ?
C2 C3 C4 . . 102.2(2) ?
C5 C3 H3 . . 108.2 ?
C2 C3 H3 . . 108.2 ?
C4 C3 H3 . . 108.2 ?
C21 C4 C3 . . 116.2(3) ?
C21 C4 B1 . . 118.4(2) ?
C3 C4 B1 . . 102.1(2) ?
C21 C4 H4 . . 106.4 ?
C3 C4 H4 . . 106.4 ?
B1 C4 H4 . . 106.4 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C16 C11 C12 . . 113.7(3) ?
C16 C11 B1 . . 124.7(3) ?
C12 C11 B1 . . 121.3(3) ?
F12 C12 C13 . . 116.3(3) ?
F12 C12 C11 . . 119.1(3) ?
C13 C12 C11 . . 124.6(3) ?
F13 C13 C14 . . 119.6(3) ?
F13 C13 C12 . . 121.0(3) ?
C14 C13 C12 . . 119.3(3) ?
F14 C14 C13 . . 120.6(3) ?
F14 C14 C15 . . 120.0(3) ?
C13 C14 C15 . . 119.4(3) ?
F15 C15 C16 . . 121.4(3) ?
F15 C15 C14 . . 119.7(3) ?
C16 C15 C14 . . 118.9(3) ?
F16 C16 C11 . . 120.5(3) ?
F16 C16 C15 . . 115.5(3) ?
C11 C16 C15 . . 123.9(3) ?
C22 C21 C26 . . 114.9(3) ?
C22 C21 C4 . . 121.9(3) ?
C26 C21 C4 . . 123.2(3) ?
F22 C22 C23 . . 117.6(3) ?
F22 C22 C21 . . 120.0(3) ?
C23 C22 C21 . . 122.4(4) ?
F23 C23 C24 . . 120.6(3) ?
F23 C23 C22 . . 119.6(4) ?
C24 C23 C22 . . 119.8(4) ?
F24 C24 C25 . . 120.7(4) ?
F24 C24 C23 . . 119.6(4) ?
C25 C24 C23 . . 119.8(3) ?
F25 C25 C24 . . 120.3(3) ?
F25 C25 C26 . . 119.5(4) ?
C24 C25 C26 . . 120.2(4) ?
F26 C26 C25 . . 117.3(3) ?
F26 C26 C21 . . 119.7(3) ?
C25 C26 C21 . . 122.9(4) ?
C59 P1 C51 . . 114.9(2) ?
C59 P1 C55 . . 114.13(18) ?
C51 P1 C55 . . 114.2(2) ?
C59 P1 H2 . . 104.(2) ?
C51 P1 H2 . . 105.(2) ?
C55 P1 H2 . . 103.(2) ?
C53 C51 C54 . . 107.5(4) ?
C53 C51 C52 . . 111.3(4) ?
C54 C51 C52 . . 107.9(4) ?
C53 C51 P1 . . 108.4(4) ?
C54 C51 P1 . . 110.6(3) ?
C52 C51 P1 . . 111.2(3) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C51 C54 H54A . . 109.5 ?
C51 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C51 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C56 C55 C58 . . 108.3(3) ?
C56 C55 C57 . . 110.9(3) ?
C58 C55 C57 . . 106.7(3) ?
C56 C55 P1 . . 111.9(3) ?
C58 C55 P1 . . 110.8(3) ?
C57 C55 P1 . . 108.2(3) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C61 C59 C62 . . 111.5(3) ?
C61 C59 C60 . . 105.4(3) ?
C62 C59 C60 . . 108.2(3) ?
C61 C59 P1 . . 108.6(3) ?
C62 C59 P1 . . 112.5(3) ?
C60 C59 P1 . . 110.3(3) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C51A P1A C59A . . 116.7(11) ?
C51A P1A C55A . . 113.3(11) ?
C59A P1A C55A . . 115.6(11) ?
C51A P1A H2C . . 105.(10) ?
C59A P1A H2C . . 104.(10) ?
C55A P1A H2C . . 100.(10) ?
C52A C51A C53A . . 110.(2) ?
C52A C51A C54A . . 107.(2) ?
C53A C51A C54A . . 108.(2) ?
C52A C51A P1A . . 112.1(18) ?
C53A C51A P1A . . 109.5(18) ?
C54A C51A P1A . . 110.5(18) ?
C51A C52A H52D . . 109.5 ?
C51A C52A H52E . . 109.5 ?
H52D C52A H52E . . 109.5 ?
C51A C52A H52F . . 109.5 ?
H52D C52A H52F . . 109.5 ?
H52E C52A H52F . . 109.5 ?
C51A C53A H53D . . 109.5 ?
C51A C53A H53E . . 109.5 ?
H53D C53A H53E . . 109.5 ?
C51A C53A H53F . . 109.5 ?
H53D C53A H53F . . 109.5 ?
H53E C53A H53F . . 109.5 ?
C51A C54A H54D . . 109.5 ?
C51A C54A H54E . . 109.5 ?
H54D C54A H54E . . 109.5 ?
C51A C54A H54F . . 109.5 ?
H54D C54A H54F . . 109.5 ?
H54E C54A H54F . . 109.5 ?
C57A C55A C56A . . 111.(2) ?
C57A C55A C58A . . 107.2(19) ?
C56A C55A C58A . . 105.3(19) ?
C57A C55A P1A . . 110.0(17) ?
C56A C55A P1A . . 112.4(17) ?
C58A C55A P1A . . 110.5(17) ?
C55A C56A H56D . . 109.5 ?
C55A C56A H56E . . 109.5 ?
H56D C56A H56E . . 109.5 ?
C55A C56A H56F . . 109.5 ?
H56D C56A H56F . . 109.5 ?
H56E C56A H56F . . 109.5 ?
C55A C57A H57D . . 109.5 ?
C55A C57A H57E . . 109.5 ?
H57D C57A H57E . . 109.5 ?
C55A C57A H57F . . 109.5 ?
H57D C57A H57F . . 109.5 ?
H57E C57A H57F . . 109.5 ?
C55A C58A H58D . . 109.5 ?
C55A C58A H58E . . 109.5 ?
H58D C58A H58E . . 109.5 ?
C55A C58A H58F . . 109.5 ?
H58D C58A H58F . . 109.5 ?
H58E C58A H58F . . 109.5 ?
C61A C59A C62A . . 112.(2) ?
C61A C59A C60A . . 108.(2) ?
C62A C59A C60A . . 108.3(19) ?
C61A C59A P1A . . 109.0(17) ?
C62A C59A P1A . . 110.4(15) ?
C60A C59A P1A . . 109.5(18) ?
C59A C60A H60D . . 109.5 ?
C59A C60A H60E . . 109.5 ?
H60D C60A H60E . . 109.5 ?
C59A C60A H60F . . 109.5 ?
H60D C60A H60F . . 109.5 ?
H60E C60A H60F . . 109.5 ?
C59A C61A H61D . . 109.5 ?
C59A C61A H61E . . 109.5 ?
H61D C61A H61E . . 109.5 ?
C59A C61A H61F . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
C59A C62A H62D . . 109.5 ?
C59A C62A H62E . . 109.5 ?
H62D C62A H62E . . 109.5 ?
C59A C62A H62F . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
C36 C31 C32 . . 113.8(3) ?
C36 C31 B2 . . 120.7(3) ?
C32 C31 B2 . . 125.5(3) ?
F32 C32 C33 . . 114.7(3) ?
F32 C32 C31 . . 121.1(3) ?
C33 C32 C31 . . 124.1(3) ?
F33 C33 C32 . . 121.4(3) ?
F33 C33 C34 . . 119.6(3) ?
C32 C33 C34 . . 119.0(3) ?
F34 C34 C35 . . 121.1(3) ?
F34 C34 C33 . . 119.8(3) ?
C35 C34 C33 . . 119.1(3) ?
F35 C35 C34 . . 119.2(3) ?
F35 C35 C36 . . 121.3(3) ?
C34 C35 C36 . . 119.6(3) ?
F36 C36 C35 . . 116.6(3) ?
F36 C36 C31 . . 119.0(3) ?
C35 C36 C31 . . 124.5(3) ?
C42 C41 C46 . . 113.3(3) ?
C42 C41 B2 . . 123.8(3) ?
C46 C41 B2 . . 122.8(3) ?
F42 C42 C41 . . 121.2(3) ?
F42 C42 C43 . . 114.7(3) ?
C41 C42 C43 . . 124.1(3) ?
F43 C43 C44 . . 120.4(3) ?
F43 C43 C42 . . 120.3(3) ?
C44 C43 C42 . . 119.3(3) ?
F44 C44 C43 . . 120.7(3) ?
F44 C44 C45 . . 120.0(3) ?
C43 C44 C45 . . 119.3(3) ?
F45 C45 C46 . . 121.2(3) ?
F45 C45 C44 . . 119.8(3) ?
C46 C45 C44 . . 119.0(3) ?
F46 C46 C45 . . 116.1(3) ?
F46 C46 C41 . . 118.9(3) ?
C45 C46 C41 . . 125.0(3) ?

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
C31 B2 C1 C2 . . . . -7.1(4) ?
C41 B2 C1 C2 . . . . -152.3(3) ?
B1 B2 C1 C2 . . . . 99.3(3) ?
C31 B2 C1 B1 . . . . -106.4(3) ?
C41 B2 C1 B1 . . . . 108.4(3) ?
C11 B1 C1 C2 . . . . 132.6(3) ?
C4 B1 C1 C2 . . . . -9.6(3) ?
B2 B1 C1 C2 . . . . -119.4(3) ?
C11 B1 C1 B2 . . . . -108.0(3) ?
C4 B1 C1 B2 . . . . 109.8(3) ?
B2 C1 C2 C3 . . . . -98.5(3) ?
B1 C1 C2 C3 . . . . -17.7(4) ?
C1 C2 C3 C5 . . . . 164.2(3) ?
C1 C2 C3 C4 . . . . 39.4(3) ?
C5 C3 C4 C21 . . . . 60.6(4) ?
C2 C3 C4 C21 . . . . -174.4(3) ?
C5 C3 C4 B1 . . . . -169.0(3) ?
C2 C3 C4 B1 . . . . -44.1(3) ?
C1 B1 C4 C21 . . . . 162.1(3) ?
C11 B1 C4 C21 . . . . 17.2(4) ?
B2 B1 C4 C21 . . . . -143.2(3) ?
C1 B1 C4 C3 . . . . 33.1(3) ?
C11 B1 C4 C3 . . . . -111.8(3) ?
B2 B1 C4 C3 . . . . 87.8(3) ?
C1 B1 C11 C16 . . . . -38.8(5) ?
C4 B1 C11 C16 . . . . 97.5(4) ?
B2 B1 C11 C16 . . . . -104.1(4) ?
C1 B1 C11 C12 . . . . 147.8(3) ?
C4 B1 C11 C12 . . . . -75.8(4) ?
B2 B1 C11 C12 . . . . 82.6(4) ?
C16 C11 C12 F12 . . . . -179.8(3) ?
B1 C11 C12 F12 . . . . -5.7(4) ?
C16 C11 C12 C13 . . . . -0.9(4) ?
B1 C11 C12 C13 . . . . 173.1(3) ?
F12 C12 C13 F13 . . . . -2.1(4) ?
C11 C12 C13 F13 . . . . 179.0(3) ?
F12 C12 C13 C14 . . . . 178.0(3) ?
C11 C12 C13 C14 . . . . -0.9(5) ?
F13 C13 C14 F14 . . . . 1.8(5) ?
C12 C13 C14 F14 . . . . -178.3(3) ?
F13 C13 C14 C15 . . . . -178.1(3) ?
C12 C13 C14 C15 . . . . 1.8(5) ?
F14 C14 C15 F15 . . . . -1.9(4) ?
C13 C14 C15 F15 . . . . 178.0(3) ?
F14 C14 C15 C16 . . . . 179.2(3) ?
C13 C14 C15 C16 . . . . -0.9(5) ?
C12 C11 C16 F16 . . . . 179.1(3) ?
B1 C11 C16 F16 . . . . 5.3(5) ?
C12 C11 C16 C15 . . . . 1.9(4) ?
B1 C11 C16 C15 . . . . -171.9(3) ?
F15 C15 C16 F16 . . . . 2.8(4) ?
C14 C15 C16 F16 . . . . -178.4(3) ?
F15 C15 C16 C11 . . . . -179.9(3) ?
C14 C15 C16 C11 . . . . -1.1(5) ?
C3 C4 C21 C22 . . . . -122.5(3) ?
B1 C4 C21 C22 . . . . 115.4(3) ?
C3 C4 C21 C26 . . . . 59.5(4) ?
B1 C4 C21 C26 . . . . -62.7(4) ?
C26 C21 C22 F22 . . . . -179.1(3) ?
C4 C21 C22 F22 . . . . 2.7(4) ?
C26 C21 C22 C23 . . . . 0.5(5) ?
C4 C21 C22 C23 . . . . -177.7(3) ?
F22 C22 C23 F23 . . . . 0.3(5) ?
C21 C22 C23 F23 . . . . -179.3(3) ?
F22 C22 C23 C24 . . . . 179.8(3) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
F23 C23 C24 F24 . . . . -0.8(5) ?
C22 C23 C24 F24 . . . . 179.7(3) ?
F23 C23 C24 C25 . . . . 179.1(3) ?
C22 C23 C24 C25 . . . . -0.4(5) ?
F24 C24 C25 F25 . . . . -0.9(5) ?
C23 C24 C25 F25 . . . . 179.2(3) ?
F24 C24 C25 C26 . . . . 179.8(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
F25 C25 C26 F26 . . . . 1.7(4) ?
C24 C25 C26 F26 . . . . -179.0(3) ?
F25 C25 C26 C21 . . . . -178.4(3) ?
C24 C25 C26 C21 . . . . 0.9(5) ?
C22 C21 C26 F26 . . . . 178.8(3) ?
C4 C21 C26 F26 . . . . -3.0(4) ?
C22 C21 C26 C25 . . . . -1.0(5) ?
C4 C21 C26 C25 . . . . 177.1(3) ?
C59 P1 C51 C53 . . . . -70.6(4) ?
C55 P1 C51 C53 . . . . 154.8(3) ?
C59 P1 C51 C54 . . . . 171.8(3) ?
C55 P1 C51 C54 . . . . 37.2(4) ?
C59 P1 C51 C52 . . . . 52.0(4) ?
C55 P1 C51 C52 . . . . -82.6(4) ?
C59 P1 C55 C56 . . . . -86.6(3) ?
C51 P1 C55 C56 . . . . 48.3(3) ?
C59 P1 C55 C58 . . . . 34.3(3) ?
C51 P1 C55 C58 . . . . 169.2(3) ?
C59 P1 C55 C57 . . . . 150.9(3) ?
C51 P1 C55 C57 . . . . -74.2(3) ?
C51 P1 C59 C61 . . . . 153.8(3) ?
C55 P1 C59 C61 . . . . -71.5(3) ?
C51 P1 C59 C62 . . . . -82.2(3) ?
C55 P1 C59 C62 . . . . 52.5(3) ?
C51 P1 C59 C60 . . . . 38.7(4) ?
C55 P1 C59 C60 . . . . 173.4(3) ?
C59A P1A C51A C52A . . . . 35.(3) ?
C55A P1A C51A C52A . . . . 173.(2) ?
C59A P1A C51A C53A . . . . -87.(2) ?
C55A P1A C51A C53A . . . . 51.(2) ?
C59A P1A C51A C54A . . . . 154.(2) ?
C55A P1A C51A C54A . . . . -68.(2) ?
C51A P1A C55A C57A . . . . -91.(2) ?
C59A P1A C55A C57A . . . . 47.(2) ?
C51A P1A C55A C56A . . . . 33.(2) ?
C59A P1A C55A C56A . . . . 171.9(19) ?
C51A P1A C55A C58A . . . . 151.(2) ?
C59A P1A C55A C58A . . . . -71.(2) ?
C51A P1A C59A C61A . . . . 51.(2) ?
C55A P1A C59A C61A . . . . -86.(2) ?
C51A P1A C59A C62A . . . . 174.0(18) ?
C55A P1A C59A C62A . . . . 37.(2) ?
C51A P1A C59A C60A . . . . -67.(2) ?
C55A P1A C59A C60A . . . . 156.1(19) ?
C1 B2 C31 C36 . . . . -64.7(4) ?
C41 B2 C31 C36 . . . . 82.1(3) ?
B1 B2 C31 C36 . . . . -127.3(3) ?
C1 B2 C31 C32 . . . . 116.4(3) ?
C41 B2 C31 C32 . . . . -96.8(3) ?
B1 B2 C31 C32 . . . . 53.7(4) ?
C36 C31 C32 F32 . . . . -179.4(3) ?
B2 C31 C32 F32 . . . . -0.4(5) ?
C36 C31 C32 C33 . . . . 0.7(4) ?
B2 C31 C32 C33 . . . . 179.8(3) ?
F32 C32 C33 F33 . . . . -0.9(4) ?
C31 C32 C33 F33 . . . . 179.0(3) ?
F32 C32 C33 C34 . . . . -179.7(3) ?
C31 C32 C33 C34 . . . . 0.2(5) ?
F33 C33 C34 F34 . . . . 0.6(5) ?
C32 C33 C34 F34 . . . . 179.4(3) ?
F33 C33 C34 C35 . . . . -179.7(3) ?
C32 C33 C34 C35 . . . . -0.9(5) ?
F34 C34 C35 F35 . . . . 0.5(5) ?
C33 C34 C35 F35 . . . . -179.2(3) ?
F34 C34 C35 C36 . . . . -179.6(3) ?
C33 C34 C35 C36 . . . . 0.7(5) ?
F35 C35 C36 F36 . . . . 0.9(5) ?
C34 C35 C36 F36 . . . . -178.9(3) ?
F35 C35 C36 C31 . . . . -179.9(3) ?
C34 C35 C36 C31 . . . . 0.3(5) ?
C32 C31 C36 F36 . . . . 178.2(3) ?
B2 C31 C36 F36 . . . . -0.9(4) ?
C32 C31 C36 C35 . . . . -1.0(5) ?
B2 C31 C36 C35 . . . . 179.9(3) ?
C1 B2 C41 C42 . . . . 39.3(4) ?
C31 B2 C41 C42 . . . . -108.4(3) ?
B1 B2 C41 C42 . . . . 101.1(3) ?
C1 B2 C41 C46 . . . . -143.3(3) ?
C31 B2 C41 C46 . . . . 68.9(3) ?
B1 B2 C41 C46 . . . . -81.5(4) ?
C46 C41 C42 F42 . . . . -178.2(3) ?
B2 C41 C42 F42 . . . . -0.6(5) ?
C46 C41 C42 C43 . . . . 1.2(5) ?
B2 C41 C42 C43 . . . . 178.8(3) ?
F42 C42 C43 F43 . . . . -1.6(4) ?
C41 C42 C43 F43 . . . . 179.0(3) ?
F42 C42 C43 C44 . . . . 178.5(3) ?
C41 C42 C43 C44 . . . . -0.9(5) ?
F43 C43 C44 F44 . . . . -0.8(5) ?
C42 C43 C44 F44 . . . . 179.1(3) ?
F43 C43 C44 C45 . . . . 179.6(3) ?
C42 C43 C44 C45 . . . . -0.5(5) ?
F44 C44 C45 F45 . . . . 1.3(4) ?
C43 C44 C45 F45 . . . . -179.1(3) ?
F44 C44 C45 C46 . . . . -178.1(3) ?
C43 C44 C45 C46 . . . . 1.5(5) ?
F45 C45 C46 F46 . . . . -0.1(4) ?
C44 C45 C46 F46 . . . . 179.2(3) ?
F45 C45 C46 C41 . . . . 179.4(3) ?
C44 C45 C46 C41 . . . . -1.3(5) ?
C42 C41 C46 F46 . . . . 179.4(3) ?
B2 C41 C46 F46 . . . . 1.8(4) ?
C42 C41 C46 C45 . . . . -0.1(4) ?
B2 C41 C46 C45 . . . . -177.7(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_erk8234
_database_code_depnum_ccdc_archive 'CCDC 1487583'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H39 B2 Cl4 F20 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1174.14

_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                   12.8388(5)
_cell_length_b                   20.0253(6)
_cell_length_c                   18.7529(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.3930(10)
_cell_angle_gamma                90
_cell_volume                     4781.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.3101
_cell_measurement_theta_max      27.4973
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.139
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368

_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95

_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            107562
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_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.

One disordered over two positions dichloromethane molecule 
was found in the asymmetrical unit. Several restraints (SADI,
SAME, ISOR and SIMU) were used in order to improve refinement
stability.
;

_reflns_number_total             10980
_reflns_number_gt                8994
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1067
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.058
_refine_ls_number_reflns         10980
_refine_ls_number_parameters     696
_refine_ls_number_restraints     61
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+6.0291P] 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         0.630
_refine_diff_density_min         -1.262
_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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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       
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (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
P P1 0.42721(4) 0.41183(2) 0.79830(2) 0.00863(10) Uani d . . . 1.0 . .
B B1 0.40048(16) 0.62194(10) 0.74408(11) 0.0102(4) Uani d . . . 1.0 . .
B B2 0.22242(16) 0.55967(10) 0.69666(11) 0.0105(4) Uani d . . . 1.0 . .
O O2 0.29119(10) 0.49351(6) 0.72363(7) 0.0094(2) Uani d . . . 1.0 . .
O O1 0.43946(10) 0.54624(6) 0.77144(7) 0.0102(3) Uani d . . . 1.0 . .
C C1 0.27415(14) 0.62118(9) 0.74330(10) 0.0106(3) Uani d . . . 1.0 . .
H H1 0.2469 0.6628 0.7179 0.013 Uiso calc U . R 1.0 . .
C C2 0.26114(15) 0.63079(9) 0.82455(10) 0.0126(4) Uani d . . . 1.0 . .
H H2A 0.2119 0.668 0.8296 0.015 Uiso calc U . R 1.0 . .
H H2B 0.2314 0.5897 0.8432 0.015 Uiso calc U . R 1.0 . .
C C3 0.36934(15) 0.64627(9) 0.86887(10) 0.0129(4) Uani d . . . 1.0 . .
H H3 0.3998 0.6036 0.89 0.015 Uiso calc U . R 1.0 . .
C C4 0.43764(15) 0.67087(9) 0.81217(10) 0.0116(4) Uani d . . . 1.0 . .
H H4 0.4083 0.7157 0.797 0.014 Uiso calc U . R 1.0 . .
C C5 0.36147(17) 0.69561(10) 0.92972(11) 0.0195(4) Uani d . . . 1.0 . .
H H5A 0.4315 0.7032 0.956 0.029 Uiso calc U . R 1.0 . .
H H5B 0.3151 0.6774 0.9625 0.029 Uiso calc U . R 1.0 . .
H H5C 0.3327 0.738 0.9097 0.029 Uiso calc U . R 1.0 . .
C C6 0.38129(14) 0.49612(9) 0.75900(9) 0.0090(3) Uani d . . . 1.0 . .
C C51 0.43606(15) 0.35420(9) 0.71948(10) 0.0122(4) Uani d . . . 1.0 . .
C C52 0.53146(16) 0.37482(10) 0.68249(11) 0.0154(4) Uani d . . . 1.0 . .
H H52A 0.5325 0.3486 0.6385 0.023 Uiso calc U . R 1.0 . .
H H52B 0.5962 0.3666 0.7151 0.023 Uiso calc U . R 1.0 . .
H H52C 0.5265 0.4224 0.6704 0.023 Uiso calc U . R 1.0 . .
C C53 0.33863(15) 0.35794(9) 0.66237(10) 0.0142(4) Uani d . . . 1.0 . .
H H53A 0.3476 0.3274 0.6227 0.021 Uiso calc U . R 1.0 . .
H H53B 0.3302 0.4037 0.6439 0.021 Uiso calc U . R 1.0 . .
H H53C 0.2761 0.3451 0.6841 0.021 Uiso calc U . R 1.0 . .
C C54 0.44728(17) 0.28091(9) 0.74529(11) 0.0181(4) Uani d . . . 1.0 . .
H H54A 0.3826 0.2669 0.7636 0.027 Uiso calc U . R 1.0 . .
H H54B 0.5065 0.2772 0.7837 0.027 Uiso calc U . R 1.0 . .
H H54C 0.4598 0.2522 0.705 0.027 Uiso calc U . R 1.0 . .
C C55 0.31917(15) 0.38737(9) 0.85309(10) 0.0125(4) Uani d . . . 1.0 . .
C C56 0.21993(16) 0.36416(10) 0.80397(11) 0.0172(4) Uani d . . . 1.0 . .
H H56A 0.1624 0.3576 0.8329 0.026 Uiso calc U . R 1.0 . .
H H56B 0.2346 0.322 0.7807 0.026 Uiso calc U . R 1.0 . .
H H56C 0.1998 0.3981 0.7672 0.026 Uiso calc U . R 1.0 . .
C C57 0.35523(16) 0.32988(9) 0.90536(10) 0.0153(4) Uani d . . . 1.0 . .
H H57A 0.415 0.3448 0.9395 0.023 Uiso calc U . R 1.0 . .
H H57B 0.3763 0.2915 0.8781 0.023 Uiso calc U . R 1.0 . .
H H57C 0.2973 0.3169 0.9317 0.023 Uiso calc U . R 1.0 . .
C C58 0.28626(17) 0.44830(10) 0.89518(11) 0.0166(4) Uani d . . . 1.0 . .
H H58A 0.2583 0.4831 0.8613 0.025 Uiso calc U . R 1.0 . .
H H58B 0.3475 0.4656 0.9263 0.025 Uiso calc U . R 1.0 . .
H H58C 0.2321 0.4349 0.9247 0.025 Uiso calc U . R 1.0 . .
C C59 0.55803(15) 0.42354(9) 0.85584(10) 0.0125(4) Uani d . . . 1.0 . .
C C60 0.63386(15) 0.46881(10) 0.82000(11) 0.0161(4) Uani d . . . 1.0 . .
H H60A 0.6071 0.5147 0.8176 0.024 Uiso calc U . R 1.0 . .
H H60B 0.639 0.4526 0.7713 0.024 Uiso calc U . R 1.0 . .
H H60C 0.7035 0.4678 0.8484 0.024 Uiso calc U . R 1.0 . .
C C61 0.54200(16) 0.45632(10) 0.92778(10) 0.0156(4) Uani d . . . 1.0 . .
H H61A 0.503 0.4258 0.9555 0.023 Uiso calc U . R 1.0 . .
H H61B 0.5022 0.4979 0.9186 0.023 Uiso calc U . R 1.0 . .
H H61C 0.6105 0.4662 0.9552 0.023 Uiso calc U . R 1.0 . .
C C62 0.61223(16) 0.35543(10) 0.87192(11) 0.0169(4) Uani d . . . 1.0 . .
H H62A 0.6749 0.3615 0.9071 0.025 Uiso calc U . R 1.0 . .
H H62B 0.6326 0.3368 0.8274 0.025 Uiso calc U . R 1.0 . .
H H62C 0.5636 0.3248 0.8915 0.025 Uiso calc U . R 1.0 . .
C C11 0.45427(15) 0.63815(9) 0.67196(10) 0.0115(4) Uani d . . . 1.0 . .
C C12 0.41768(15) 0.69215(9) 0.62895(10) 0.0137(4) Uani d . . . 1.0 . .
F F12 0.33705(10) 0.72968(6) 0.64643(7) 0.0203(3) Uani d . . . 1.0 . .
C C13 0.45859(18) 0.71194(10) 0.56786(11) 0.0186(4) Uani d . . . 1.0 . .
F F13 0.41643(12) 0.76422(6) 0.52866(7) 0.0295(3) Uani d . . . 1.0 . .
C C14 0.54182(18) 0.67755(11) 0.54670(11) 0.0224(5) Uani d . . . 1.0 . .
F F14 0.58336(12) 0.69672(7) 0.48764(7) 0.0349(3) Uani d . . . 1.0 . .
C C15 0.58103(17) 0.62336(11) 0.58592(12) 0.0205(4) Uani d . . . 1.0 . .
F F15 0.65998(11) 0.58786(7) 0.56455(8) 0.0316(3) Uani d . . . 1.0 . .
C C16 0.53837(16) 0.60562(9) 0.64770(11) 0.0152(4) Uani d . . . 1.0 . .
F F16 0.58361(10) 0.55247(6) 0.68351(7) 0.0226(3) Uani d . . . 1.0 . .
C C21 0.55366(15) 0.68262(9) 0.83204(10) 0.0128(4) Uani d . . . 1.0 . .
C C22 0.60429(17) 0.72924(10) 0.79264(11) 0.0184(4) Uani d . . . 1.0 . .
F F22 0.54644(11) 0.76755(6) 0.74310(7) 0.0256(3) Uani d . . . 1.0 . .
C C23 0.71092(19) 0.73947(11) 0.80166(11) 0.0236(5) Uani d . . . 1.0 . .
F F23 0.75367(12) 0.78424(8) 0.76061(7) 0.0383(4) Uani d . . . 1.0 . .
C C24 0.77475(17) 0.70364(11) 0.85270(12) 0.0224(5) Uani d . . . 1.0 . .
F F24 0.87925(10) 0.71263(8) 0.86223(8) 0.0336(3) Uani d . . . 1.0 . .
C C25 0.72884(16) 0.65843(10) 0.89441(11) 0.0179(4) Uani d . . . 1.0 . .
F F25 0.78872(10) 0.62312(7) 0.94526(7) 0.0247(3) Uani d . . . 1.0 . .
C C26 0.62137(16) 0.64911(9) 0.88372(10) 0.0139(4) Uani d . . . 1.0 . .
F F26 0.58315(9) 0.60447(6) 0.92807(6) 0.0174(2) Uani d . . . 1.0 . .
C C31 0.23398(14) 0.57385(9) 0.61147(10) 0.0107(3) Uani d . . . 1.0 . .
C C32 0.30725(14) 0.54828(9) 0.57026(10) 0.0114(4) Uani d . . . 1.0 . .
F F32 0.37649(9) 0.50079(5) 0.59761(6) 0.0153(2) Uani d . . . 1.0 . .
C C33 0.32051(15) 0.57078(9) 0.50221(10) 0.0135(4) Uani d . . . 1.0 . .
F F33 0.39705(10) 0.54632(6) 0.46722(6) 0.0195(3) Uani d . . . 1.0 . .
C C34 0.25737(16) 0.62170(10) 0.47167(10) 0.0151(4) Uani d . . . 1.0 . .
F F34 0.27218(10) 0.64611(6) 0.40694(6) 0.0212(3) Uani d . . . 1.0 . .
C C35 0.18219(15) 0.64843(9) 0.50920(10) 0.0144(4) Uani d . . . 1.0 . .
F F35 0.12078(10) 0.69902(6) 0.48080(7) 0.0211(3) Uani d . . . 1.0 . .
C C36 0.17213(15) 0.62420(9) 0.57701(10) 0.0124(4) Uani d . . . 1.0 . .
F F36 0.09911(9) 0.65492(6) 0.61191(6) 0.0164(2) Uani d . . . 1.0 . .
C C41 0.10345(15) 0.53272(9) 0.70303(10) 0.0116(4) Uani d . . . 1.0 . .
C C42 0.06959(15) 0.47194(9) 0.67202(10) 0.0123(4) Uani d . . . 1.0 . .
F F42 0.13516(9) 0.43572(6) 0.63624(6) 0.0163(2) Uani d . . . 1.0 . .
C C43 -0.02831(16) 0.44448(10) 0.67468(11) 0.0182(4) Uani d . . . 1.0 . .
F F43 -0.05390(10) 0.38503(6) 0.64403(7) 0.0250(3) Uani d . . . 1.0 . .
C C44 -0.10094(17) 0.47951(12) 0.70799(13) 0.0252(5) Uani d . . . 1.0 . .
F F44 -0.19739(11) 0.45445(8) 0.70997(10) 0.0437(4) Uani d . . . 1.0 . .
C C45 -0.07357(17) 0.54078(12) 0.73776(13) 0.0251(5) Uani d . . . 1.0 . .
F F45 -0.14431(11) 0.57595(8) 0.76949(10) 0.0432(4) Uani d . . . 1.0 . .
C C46 0.02639(16) 0.56606(10) 0.73485(11) 0.0175(4) Uani d . . . 1.0 . .
F F46 0.04500(9) 0.62723(6) 0.76351(7) 0.0244(3) Uani d . . . 1.0 . .
C C71 0.8680(2) 0.63929(13) 0.51966(16) 0.0358(6) Uani d . . . 1.0 . .
H H71A 0.8012 0.639 0.4867 0.043 Uiso calc U . R 1.0 . .
H H71B 0.9212 0.6626 0.495 0.043 Uiso calc U . R 1.0 . .
Cl Cl1 0.84974(6) 0.68342(4) 0.59808(5) 0.0545(2) Uani d . . . 1.0 . .
Cl Cl2 0.90872(5) 0.55685(3) 0.53780(3) 0.03100(14) Uani d . . . 1.0 . .
C C72 0.5480(6) 0.8948(4) 0.5200(3) 0.0440(15) Uani d U P D 0.759(10) A 1
H H72A 0.5515 0.8531 0.4919 0.053 Uiso calc U P R 0.759(10) A 1
H H72B 0.4762 0.9131 0.509 0.053 Uiso calc U P R 0.759(10) A 1
Cl Cl3 0.63773(9) 0.95220(6) 0.49346(7) 0.0399(6) Uani d U P D 0.759(10) A 1
Cl Cl4 0.5723(2) 0.87569(17) 0.61291(10) 0.0633(8) Uani d U P D 0.759(10) A 1
C C72A 0.563(3) 0.8840(14) 0.5245(12) 0.071(8) Uani d U P D 0.241(10) A 2
H H72C 0.6079 0.8435 0.526 0.085 Uiso calc U P R 0.241(10) A 2
H H72D 0.4953 0.8744 0.4952 0.085 Uiso calc U P R 0.241(10) A 2
Cl Cl3A 0.6255(15) 0.9508(9) 0.4885(10) 0.213(9) Uani d U P D 0.241(10) A 2
Cl Cl4A 0.5441(8) 0.9082(9) 0.6120(4) 0.099(3) Uani d U P D 0.241(10) A 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
P1 C51 . 1.8900(19) ?
P1 C59 . 1.890(2) ?
P1 C55 . 1.8938(19) ?
P1 C6 . 1.9048(18) ?
B1 C1 . 1.620(3) ?
B1 C11 . 1.628(3) ?
B1 C4 . 1.631(3) ?
B1 O1 . 1.657(2) ?
B2 C1 . 1.604(3) ?
B2 O2 . 1.636(2) ?
B2 C41 . 1.639(3) ?
B2 C31 . 1.648(3) ?
O2 C6 . 1.258(2) ?
O1 C6 . 1.255(2) ?
C1 C2 . 1.566(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.555(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C5 . 1.523(3) ?
C3 C4 . 1.543(3) ?
C3 H3 . 1.0 ?
C4 C21 . 1.507(3) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C51 C52 . 1.540(3) ?
C51 C53 . 1.540(3) ?
C51 C54 . 1.546(3) ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C58 . 1.542(3) ?
C55 C57 . 1.544(3) ?
C55 C56 . 1.545(3) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 C61 . 1.538(3) ?
C59 C62 . 1.543(3) ?
C59 C60 . 1.546(3) ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C11 C16 . 1.387(3) ?
C11 C12 . 1.394(3) ?
C12 F12 . 1.353(2) ?
C12 C13 . 1.378(3) ?
C13 F13 . 1.352(2) ?
C13 C14 . 1.372(3) ?
C14 F14 . 1.346(2) ?
C14 C15 . 1.370(3) ?
C15 F15 . 1.341(2) ?
C15 C16 . 1.390(3) ?
C16 F16 . 1.349(2) ?
C21 C26 . 1.389(3) ?
C21 C22 . 1.401(3) ?
C22 F22 . 1.351(2) ?
C22 C23 . 1.373(3) ?
C23 F23 . 1.344(2) ?
C23 C24 . 1.379(3) ?
C24 F24 . 1.343(2) ?
C24 C25 . 1.377(3) ?
C25 F25 . 1.346(2) ?
C25 C26 . 1.381(3) ?
C26 F26 . 1.355(2) ?
C31 C32 . 1.390(3) ?
C31 C36 . 1.390(3) ?
C32 F32 . 1.357(2) ?
C32 C33 . 1.384(3) ?
C33 F33 . 1.342(2) ?
C33 C34 . 1.380(3) ?
C34 F34 . 1.345(2) ?
C34 C35 . 1.374(3) ?
C35 F35 . 1.350(2) ?
C35 C36 . 1.383(3) ?
C36 F36 . 1.358(2) ?
C41 C46 . 1.390(3) ?
C41 C42 . 1.394(3) ?
C42 F42 . 1.353(2) ?
C42 C43 . 1.379(3) ?
C43 F43 . 1.344(2) ?
C43 C44 . 1.379(3) ?
C44 F44 . 1.341(2) ?
C44 C45 . 1.375(3) ?
C45 F45 . 1.347(2) ?
C45 C46 . 1.387(3) ?
C46 F46 . 1.347(2) ?
C71 Cl2 . 1.752(3) ?
C71 Cl1 . 1.757(3) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 Cl3 . 1.745(5) ?
C72 Cl4 . 1.772(6) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C72A Cl3A . 1.737(15) ?
C72A Cl4A . 1.758(16) ?
C72A H72C . 0.99 ?
C72A H72D . 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
C51 P1 C59 . . 112.57(9) ?
C51 P1 C55 . . 112.85(9) ?
C59 P1 C55 . . 112.42(9) ?
C51 P1 C6 . . 106.57(8) ?
C59 P1 C6 . . 108.60(8) ?
C55 P1 C6 . . 103.13(8) ?
C1 B1 C11 . . 121.69(16) ?
C1 B1 C4 . . 101.79(14) ?
C11 B1 C4 . . 114.70(15) ?
C1 B1 O1 . . 104.85(13) ?
C11 B1 O1 . . 107.21(14) ?
C4 B1 O1 . . 105.12(14) ?
C1 B2 O2 . . 106.51(14) ?
C1 B2 C41 . . 122.52(16) ?
O2 B2 C41 . . 100.48(13) ?
C1 B2 C31 . . 108.27(15) ?
O2 B2 C31 . . 109.08(14) ?
C41 B2 C31 . . 109.17(15) ?
C6 O2 B2 . . 123.53(14) ?
C6 O1 B1 . . 121.70(14) ?
C2 C1 B2 . . 122.43(15) ?
C2 C1 B1 . . 102.83(14) ?
B2 C1 B1 . . 110.85(14) ?
C2 C1 H1 . . 106.6 ?
B2 C1 H1 . . 106.6 ?
B1 C1 H1 . . 106.6 ?
C3 C2 C1 . . 110.16(15) ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
C5 C3 C4 . . 114.05(16) ?
C5 C3 C2 . . 112.88(16) ?
C4 C3 C2 . . 104.06(15) ?
C5 C3 H3 . . 108.5 ?
C4 C3 H3 . . 108.5 ?
C2 C3 H3 . . 108.5 ?
C21 C4 C3 . . 120.70(16) ?
C21 C4 B1 . . 117.88(15) ?
C3 C4 B1 . . 102.28(14) ?
C21 C4 H4 . . 104.8 ?
C3 C4 H4 . . 104.8 ?
B1 C4 H4 . . 104.8 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O1 C6 O2 . . 128.02(16) ?
O1 C6 P1 . . 119.32(13) ?
O2 C6 P1 . . 112.65(12) ?
C52 C51 C53 . . 107.19(15) ?
C52 C51 C54 . . 110.37(16) ?
C53 C51 C54 . . 107.36(16) ?
C52 C51 P1 . . 108.66(13) ?
C53 C51 P1 . . 112.89(12) ?
C54 C51 P1 . . 110.32(13) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C51 C53 H53A . . 109.5 ?
C51 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C51 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C51 C54 H54A . . 109.5 ?
C51 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C51 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C58 C55 C57 . . 110.16(16) ?
C58 C55 C56 . . 106.50(16) ?
C57 C55 C56 . . 108.13(15) ?
C58 C55 P1 . . 109.95(13) ?
C57 C55 P1 . . 110.89(13) ?
C56 C55 P1 . . 111.10(13) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C55 C58 H58A . . 109.5 ?
C55 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C55 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C61 C59 C62 . . 108.28(15) ?
C61 C59 C60 . . 107.10(16) ?
C62 C59 C60 . . 108.05(16) ?
C61 C59 P1 . . 110.14(13) ?
C62 C59 P1 . . 110.30(13) ?
C60 C59 P1 . . 112.80(13) ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C59 C61 H61A . . 109.5 ?
C59 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C59 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C59 C62 H62A . . 109.5 ?
C59 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C59 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C16 C11 C12 . . 113.16(17) ?
C16 C11 B1 . . 127.60(17) ?
C12 C11 B1 . . 119.19(16) ?
F12 C12 C13 . . 115.27(17) ?
F12 C12 C11 . . 120.14(17) ?
C13 C12 C11 . . 124.59(19) ?
F13 C13 C14 . . 120.24(18) ?
F13 C13 C12 . . 120.40(19) ?
C14 C13 C12 . . 119.36(19) ?
F14 C14 C15 . . 120.7(2) ?
F14 C14 C13 . . 120.1(2) ?
C15 C14 C13 . . 119.23(18) ?
F15 C15 C14 . . 119.95(18) ?
F15 C15 C16 . . 120.50(19) ?
C14 C15 C16 . . 119.54(19) ?
F16 C16 C11 . . 120.70(17) ?
F16 C16 C15 . . 115.22(18) ?
C11 C16 C15 . . 124.07(19) ?
C26 C21 C22 . . 113.49(18) ?
C26 C21 C4 . . 127.40(17) ?
C22 C21 C4 . . 118.98(17) ?
F22 C22 C23 . . 116.82(18) ?
F22 C22 C21 . . 119.32(19) ?
C23 C22 C21 . . 123.9(2) ?
F23 C23 C22 . . 120.2(2) ?
F23 C23 C24 . . 119.7(2) ?
C22 C23 C24 . . 120.14(19) ?
F24 C24 C25 . . 120.4(2) ?
F24 C24 C23 . . 121.14(19) ?
C25 C24 C23 . . 118.5(2) ?
F25 C25 C24 . . 120.03(19) ?
F25 C25 C26 . . 120.04(18) ?
C24 C25 C26 . . 119.9(2) ?
F26 C26 C25 . . 115.73(17) ?
F26 C26 C21 . . 120.22(17) ?
C25 C26 C21 . . 124.05(18) ?
C32 C31 C36 . . 113.31(17) ?
C32 C31 B2 . . 128.87(16) ?
C36 C31 B2 . . 117.27(16) ?
F32 C32 C33 . . 115.11(16) ?
F32 C32 C31 . . 120.37(16) ?
C33 C32 C31 . . 124.41(17) ?
F33 C33 C34 . . 119.64(17) ?
F33 C33 C32 . . 121.09(17) ?
C34 C33 C32 . . 119.18(18) ?
F34 C34 C35 . . 120.73(17) ?
F34 C34 C33 . . 119.96(18) ?
C35 C34 C33 . . 119.28(17) ?
F35 C35 C34 . . 120.22(17) ?
F35 C35 C36 . . 120.47(18) ?
C34 C35 C36 . . 119.29(17) ?
F36 C36 C35 . . 115.87(16) ?
F36 C36 C31 . . 119.54(16) ?
C35 C36 C31 . . 124.52(18) ?
C46 C41 C42 . . 113.41(17) ?
C46 C41 B2 . . 126.49(17) ?
C42 C41 B2 . . 120.05(16) ?
F42 C42 C43 . . 115.62(17) ?
F42 C42 C41 . . 119.63(16) ?
C43 C42 C41 . . 124.75(18) ?
F43 C43 C42 . . 120.77(18) ?
F43 C43 C44 . . 120.12(18) ?
C42 C43 C44 . . 119.10(19) ?
F44 C44 C45 . . 120.8(2) ?
F44 C44 C43 . . 120.2(2) ?
C45 C44 C43 . . 119.04(19) ?
F45 C45 C44 . . 119.63(19) ?
F45 C45 C46 . . 120.4(2) ?
C44 C45 C46 . . 119.95(19) ?
F46 C46 C45 . . 115.71(18) ?
F46 C46 C41 . . 120.57(17) ?
C45 C46 C41 . . 123.70(19) ?
Cl2 C71 Cl1 . . 112.33(16) ?
Cl2 C71 H71A . . 109.1 ?
Cl1 C71 H71A . . 109.1 ?
Cl2 C71 H71B . . 109.1 ?
Cl1 C71 H71B . . 109.1 ?
H71A C71 H71B . . 107.9 ?
Cl3 C72 Cl4 . . 112.5(3) ?
Cl3 C72 H72A . . 109.1 ?
Cl4 C72 H72A . . 109.1 ?
Cl3 C72 H72B . . 109.1 ?
Cl4 C72 H72B . . 109.1 ?
H72A C72 H72B . . 107.8 ?
Cl3A C72A Cl4A . . 106.1(13) ?
Cl3A C72A H72C . . 110.5 ?
Cl4A C72A H72C . . 110.5 ?
Cl3A C72A H72D . . 110.5 ?
Cl4A C72A H72D . . 110.5 ?
H72C C72A H72D . . 108.7 ?

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
C1 B2 O2 C6 . . . . -17.0(2) ?
C41 B2 O2 C6 . . . . -145.69(16) ?
C31 B2 O2 C6 . . . . 99.64(18) ?
C1 B1 O1 C6 . . . . 29.6(2) ?
C11 B1 O1 C6 . . . . -101.02(18) ?
C4 B1 O1 C6 . . . . 136.51(16) ?
O2 B2 C1 C2 . . . . -73.3(2) ?
C41 B2 C1 C2 . . . . 41.2(3) ?
C31 B2 C1 C2 . . . . 169.53(15) ?
O2 B2 C1 B1 . . . . 48.28(18) ?
C41 B2 C1 B1 . . . . 162.73(16) ?
C31 B2 C1 B1 . . . . -68.91(18) ?
C11 B1 C1 C2 . . . . -159.43(16) ?
C4 B1 C1 C2 . . . . -30.34(17) ?
O1 B1 C1 C2 . . . . 78.99(15) ?
C11 B1 C1 B2 . . . . 68.1(2) ?
C4 B1 C1 B2 . . . . -162.82(14) ?
O1 B1 C1 B2 . . . . -53.48(18) ?
B2 C1 C2 C3 . . . . 132.77(17) ?
B1 C1 C2 C3 . . . . 7.52(18) ?
C1 C2 C3 C5 . . . . 144.11(16) ?
C1 C2 C3 C4 . . . . 19.93(19) ?
C5 C3 C4 C21 . . . . 64.7(2) ?
C2 C3 C4 C21 . . . . -171.92(15) ?
C5 C3 C4 B1 . . . . -162.02(16) ?
C2 C3 C4 B1 . . . . -38.61(17) ?
C1 B1 C4 C21 . . . . 178.16(15) ?
C11 B1 C4 C21 . . . . -48.5(2) ?
O1 B1 C4 C21 . . . . 69.03(19) ?
C1 B1 C4 C3 . . . . 43.22(17) ?
C11 B1 C4 C3 . . . . 176.59(15) ?
O1 B1 C4 C3 . . . . -65.91(16) ?
B1 O1 C6 O2 . . . . 3.0(3) ?
B1 O1 C6 P1 . . . . -175.30(11) ?
B2 O2 C6 O1 . . . . -10.4(3) ?
B2 O2 C6 P1 . . . . 168.03(12) ?
C59 P1 C51 C52 . . . . -46.82(15) ?
C55 P1 C51 C52 . . . . -175.37(12) ?
C6 P1 C51 C52 . . . . 72.13(14) ?
C59 P1 C51 C53 . . . . -165.59(13) ?
C55 P1 C51 C53 . . . . 65.86(15) ?
C6 P1 C51 C53 . . . . -46.64(15) ?
C59 P1 C51 C54 . . . . 74.30(16) ?
C55 P1 C51 C54 . . . . -54.25(16) ?
C6 P1 C51 C54 . . . . -166.75(13) ?
C51 P1 C55 C58 . . . . -157.31(13) ?
C59 P1 C55 C58 . . . . 74.06(15) ?
C6 P1 C55 C58 . . . . -42.72(15) ?
C51 P1 C55 C57 . . . . 80.61(15) ?
C59 P1 C55 C57 . . . . -48.02(15) ?
C6 P1 C55 C57 . . . . -164.80(13) ?
C51 P1 C55 C56 . . . . -39.67(15) ?
C59 P1 C55 C56 . . . . -168.30(13) ?
C6 P1 C55 C56 . . . . 74.92(14) ?
C51 P1 C59 C61 . . . . -166.45(12) ?
C55 P1 C59 C61 . . . . -37.67(15) ?
C6 P1 C59 C61 . . . . 75.80(14) ?
C51 P1 C59 C62 . . . . -46.98(15) ?
C55 P1 C59 C62 . . . . 81.80(15) ?
C6 P1 C59 C62 . . . . -164.73(13) ?
C51 P1 C59 C60 . . . . 73.95(15) ?
C55 P1 C59 C60 . . . . -157.27(13) ?
C6 P1 C59 C60 . . . . -43.80(15) ?
C1 B1 C11 C16 . . . . -137.0(2) ?
C4 B1 C11 C16 . . . . 99.8(2) ?
O1 B1 C11 C16 . . . . -16.5(2) ?
C1 B1 C11 C12 . . . . 45.9(2) ?
C4 B1 C11 C12 . . . . -77.3(2) ?
O1 B1 C11 C12 . . . . 166.37(15) ?
C16 C11 C12 F12 . . . . -178.79(16) ?
B1 C11 C12 F12 . . . . -1.3(3) ?
C16 C11 C12 C13 . . . . 0.6(3) ?
B1 C11 C12 C13 . . . . 178.15(18) ?
F12 C12 C13 F13 . . . . -1.9(3) ?
C11 C12 C13 F13 . . . . 178.61(17) ?
F12 C12 C13 C14 . . . . 178.84(18) ?
C11 C12 C13 C14 . . . . -0.6(3) ?
F13 C13 C14 F14 . . . . 1.5(3) ?
C12 C13 C14 F14 . . . . -179.26(18) ?
F13 C13 C14 C15 . . . . -177.84(19) ?
C12 C13 C14 C15 . . . . 1.4(3) ?
F14 C14 C15 F15 . . . . -1.6(3) ?
C13 C14 C15 F15 . . . . 177.72(19) ?
F14 C14 C15 C16 . . . . 178.42(19) ?
C13 C14 C15 C16 . . . . -2.2(3) ?
C12 C11 C16 F16 . . . . 179.58(17) ?
B1 C11 C16 F16 . . . . 2.3(3) ?
C12 C11 C16 C15 . . . . -1.5(3) ?
B1 C11 C16 C15 . . . . -178.80(19) ?
F15 C15 C16 F16 . . . . 1.4(3) ?
C14 C15 C16 F16 . . . . -178.65(18) ?
F15 C15 C16 C11 . . . . -177.53(18) ?
C14 C15 C16 C11 . . . . 2.4(3) ?
C3 C4 C21 C26 . . . . 31.1(3) ?
B1 C4 C21 C26 . . . . -95.4(2) ?
C3 C4 C21 C22 . . . . -153.26(17) ?
B1 C4 C21 C22 . . . . 80.3(2) ?
C26 C21 C22 F22 . . . . -176.74(17) ?
C4 C21 C22 F22 . . . . 7.0(3) ?
C26 C21 C22 C23 . . . . 2.5(3) ?
C4 C21 C22 C23 . . . . -173.78(19) ?
F22 C22 C23 F23 . . . . -2.2(3) ?
C21 C22 C23 F23 . . . . 178.60(19) ?
F22 C22 C23 C24 . . . . 178.10(19) ?
C21 C22 C23 C24 . . . . -1.1(3) ?
F23 C23 C24 F24 . . . . 0.0(3) ?
C22 C23 C24 F24 . . . . 179.72(19) ?
F23 C23 C24 C25 . . . . 179.52(19) ?
C22 C23 C24 C25 . . . . -0.7(3) ?
F24 C24 C25 F25 . . . . 0.2(3) ?
C23 C24 C25 F25 . . . . -179.30(19) ?
F24 C24 C25 C26 . . . . -179.40(18) ?
C23 C24 C25 C26 . . . . 1.1(3) ?
F25 C25 C26 F26 . . . . 1.4(3) ?
C24 C25 C26 F26 . . . . -178.94(18) ?
F25 C25 C26 C21 . . . . -179.16(18) ?
C24 C25 C26 C21 . . . . 0.5(3) ?
C22 C21 C26 F26 . . . . 177.26(16) ?
C4 C21 C26 F26 . . . . -6.9(3) ?
C22 C21 C26 C25 . . . . -2.1(3) ?
C4 C21 C26 C25 . . . . 173.73(18) ?
C1 B2 C31 C32 . . . . 99.9(2) ?
O2 B2 C31 C32 . . . . -15.6(2) ?
C41 B2 C31 C32 . . . . -124.55(19) ?
C1 B2 C31 C36 . . . . -71.0(2) ?
O2 B2 C31 C36 . . . . 173.52(15) ?
C41 B2 C31 C36 . . . . 64.6(2) ?
C36 C31 C32 F32 . . . . 177.18(16) ?
B2 C31 C32 F32 . . . . 6.1(3) ?
C36 C31 C32 C33 . . . . 1.3(3) ?
B2 C31 C32 C33 . . . . -169.78(18) ?
F32 C32 C33 F33 . . . . 0.1(3) ?
C31 C32 C33 F33 . . . . 176.09(17) ?
F32 C32 C33 C34 . . . . -176.47(16) ?
C31 C32 C33 C34 . . . . -0.4(3) ?
F33 C33 C34 F34 . . . . 0.6(3) ?
C32 C33 C34 F34 . . . . 177.15(17) ?
F33 C33 C34 C35 . . . . -177.20(17) ?
C32 C33 C34 C35 . . . . -0.6(3) ?
F34 C34 C35 F35 . . . . 1.1(3) ?
C33 C34 C35 F35 . . . . 178.90(17) ?
F34 C34 C35 C36 . . . . -177.12(17) ?
C33 C34 C35 C36 . . . . 0.6(3) ?
F35 C35 C36 F36 . . . . -0.9(3) ?
C34 C35 C36 F36 . . . . 177.39(16) ?
F35 C35 C36 C31 . . . . -177.86(17) ?
C34 C35 C36 C31 . . . . 0.4(3) ?
C32 C31 C36 F36 . . . . -178.22(16) ?
B2 C31 C36 F36 . . . . -6.0(2) ?
C32 C31 C36 C35 . . . . -1.3(3) ?
B2 C31 C36 C35 . . . . 170.91(17) ?
C1 B2 C41 C46 . . . . 15.0(3) ?
O2 B2 C41 C46 . . . . 132.46(19) ?
C31 B2 C41 C46 . . . . -112.9(2) ?
C1 B2 C41 C42 . . . . -167.85(17) ?
O2 B2 C41 C42 . . . . -50.4(2) ?
C31 B2 C41 C42 . . . . 64.2(2) ?
C46 C41 C42 F42 . . . . 176.94(17) ?
B2 C41 C42 F42 . . . . -0.5(3) ?
C46 C41 C42 C43 . . . . -3.1(3) ?
B2 C41 C42 C43 . . . . 179.47(18) ?
F42 C42 C43 F43 . . . . 0.9(3) ?
C41 C42 C43 F43 . . . . -179.10(18) ?
F42 C42 C43 C44 . . . . -177.72(19) ?
C41 C42 C43 C44 . . . . 2.3(3) ?
F43 C43 C44 F44 . . . . 0.0(3) ?
C42 C43 C44 F44 . . . . 178.6(2) ?
F43 C43 C44 C45 . . . . -178.8(2) ?
C42 C43 C44 C45 . . . . -0.1(3) ?
F44 C44 C45 F45 . . . . 0.2(4) ?
C43 C44 C45 F45 . . . . 179.0(2) ?
F44 C44 C45 C46 . . . . -179.7(2) ?
C43 C44 C45 C46 . . . . -0.9(4) ?
F45 C45 C46 F46 . . . . -1.8(3) ?
C44 C45 C46 F46 . . . . 178.1(2) ?
F45 C45 C46 C41 . . . . -180.0(2) ?
C44 C45 C46 C41 . . . . -0.1(4) ?
C42 C41 C46 F46 . . . . -176.18(18) ?
B2 C41 C46 F46 . . . . 1.1(3) ?
C42 C41 C46 C45 . . . . 1.9(3) ?
B2 C41 C46 C45 . . . . 179.2(2) ?

####################################################################### 
# 
# 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_erk8427
_database_code_depnum_ccdc_archive 'CCDC 1487584'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 B2 F20 O2 P'
_chemical_formula_weight         1004.29

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0179(3)
_cell_length_b                   11.2774(5)
_cell_length_c                   19.6359(11)
_cell_angle_alpha                89.016(3)
_cell_angle_beta                 87.552(3)
_cell_angle_gamma                73.104(2)
_cell_volume                     2120.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4122
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14903
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_av_sigmaI/netI    0.1583
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         24.71
_reflns_number_total             7051
_reflns_number_gt                3663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The structure was refined using the 'HKLF 5' option, whereby the BASF 
 factor was refined to 0.22.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+17.3742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7051
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2388
_refine_ls_R_factor_gt           0.1348
_refine_ls_wR_factor_ref         0.2746
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.8581(3) 0.7030(2) 0.22474(16) 0.0424(8) Uani 1 1 d . . .
O1 O 0.8537(7) 0.4825(6) 0.2721(3) 0.0372(17) Uani 1 1 d . . .
O2 O 0.8497(7) 0.4937(6) 0.1566(3) 0.0388(17) Uani 1 1 d . . .
C1 C 0.7834(10) 0.3073(10) 0.2095(5) 0.044(3) Uani 1 1 d . . .
H1 H 0.8016 0.2164 0.2066 0.052 Uiso 1 1 calc R . .
C2 C 0.6239(11) 0.3649(9) 0.2197(5) 0.042(3) Uani 1 1 d . . .
H2A H 0.5986 0.4549 0.2129 0.051 Uiso 1 1 calc R . .
H2B H 0.5745 0.3301 0.1870 0.051 Uiso 1 1 calc R . .
C3 C 0.5853(11) 0.3346(10) 0.2915(6) 0.048(3) Uani 1 1 d . . .
H3 H 0.5972 0.2444 0.2937 0.057 Uiso 1 1 calc R . .
C4 C 0.7002(11) 0.3612(10) 0.3362(5) 0.044(3) Uani 1 1 d . . .
H4 H 0.6699 0.4510 0.3464 0.053 Uiso 1 1 calc R . .
C5 C 0.4347(12) 0.4009(12) 0.3157(7) 0.067(4) Uani 1 1 d . . .
H5A H 0.4225 0.3839 0.3638 0.101 Uiso 1 1 calc R . .
H5B H 0.3705 0.3712 0.2900 0.101 Uiso 1 1 calc R . .
H5C H 0.4160 0.4895 0.3087 0.101 Uiso 1 1 calc R . .
C6 C 0.8560(10) 0.5352(9) 0.2145(6) 0.039(3) Uani 1 1 d . . .
B1 B 0.8357(14) 0.3363(11) 0.2819(6) 0.043(3) Uani 1 1 d . . .
C11 C 0.9856(11) 0.2652(9) 0.3136(6) 0.041(3) Uani 1 1 d . . .
F12 F 1.0422(6) 0.0942(5) 0.2362(3) 0.0516(17) Uani 1 1 d . . .
C12 C 1.0769(11) 0.1548(10) 0.2888(6) 0.043(3) Uani 1 1 d . . .
F13 F 1.2922(7) -0.0034(6) 0.2851(4) 0.073(2) Uani 1 1 d . . .
C13 C 1.2083(13) 0.1005(11) 0.3134(6) 0.056(3) Uani 1 1 d . . .
F14 F 1.3784(8) 0.0988(8) 0.3941(4) 0.092(3) Uani 1 1 d . . .
C14 C 1.2497(13) 0.1512(13) 0.3693(7) 0.062(4) Uani 1 1 d . . .
F15 F 1.2014(8) 0.3050(8) 0.4535(4) 0.089(3) Uani 1 1 d . . .
C15 C 1.1629(13) 0.2560(12) 0.3988(7) 0.062(4) Uani 1 1 d . . .
F16 F 0.9490(7) 0.4105(6) 0.4033(3) 0.0588(18) Uani 1 1 d . . .
C16 C 1.0324(12) 0.3078(10) 0.3708(6) 0.048(3) Uani 1 1 d . . .
C21 C 0.7133(12) 0.2944(10) 0.4026(5) 0.048(3) Uani 1 1 d . . .
F22 F 0.6374(7) 0.4799(6) 0.4657(3) 0.0629(19) Uani 1 1 d . . .
C22 C 0.6824(12) 0.3553(11) 0.4647(6) 0.049(3) Uani 1 1 d . . .
F23 F 0.6597(9) 0.3570(8) 0.5849(4) 0.093(3) Uani 1 1 d . . .
C23 C 0.6961(14) 0.2930(13) 0.5265(6) 0.062(3) Uani 1 1 d . . .
F24 F 0.7560(11) 0.1083(8) 0.5884(4) 0.115(3) Uani 1 1 d . . .
C24 C 0.7458(16) 0.1659(14) 0.5275(7) 0.075(4) Uani 1 1 d . . .
F25 F 0.8308(11) -0.0204(7) 0.4694(4) 0.108(3) Uani 1 1 d . . .
C25 C 0.7801(15) 0.1029(12) 0.4684(7) 0.070(4) Uani 1 1 d . . .
F26 F 0.8039(7) 0.0989(6) 0.3501(3) 0.065(2) Uani 1 1 d . . .
C26 C 0.7671(13) 0.1678(11) 0.4075(6) 0.051(3) Uani 1 1 d . . .
B2 B 0.8514(11) 0.3510(10) 0.1420(6) 0.036(3) Uani 1 1 d . . .
C31 C 1.0149(11) 0.2739(10) 0.1261(6) 0.045(3) Uani 1 1 d . . .
F32 F 0.9492(7) 0.1286(5) 0.0569(3) 0.0598(18) Uani 1 1 d . . .
C32 C 1.0516(12) 0.1636(10) 0.0869(6) 0.045(3) Uani 1 1 d . . .
F33 F 1.2044(7) -0.0206(6) 0.0420(4) 0.073(2) Uani 1 1 d . . .
C33 C 1.1813(13) 0.0844(10) 0.0794(7) 0.056(3) Uani 1 1 d . . .
F34 F 1.4227(7) 0.0315(6) 0.1036(4) 0.075(2) Uani 1 1 d . . .
C34 C 1.2934(12) 0.1101(11) 0.1084(6) 0.056(3) Uani 1 1 d . . .
F35 F 1.3736(7) 0.2391(6) 0.1789(4) 0.070(2) Uani 1 1 d . . .
C35 C 1.2684(12) 0.2169(11) 0.1476(6) 0.052(3) Uani 1 1 d . . .
F36 F 1.1183(6) 0.3935(6) 0.1937(3) 0.0534(17) Uani 1 1 d . . .
C36 C 1.1312(10) 0.2932(9) 0.1535(5) 0.037(3) Uani 1 1 d . . .
C41 C 0.7582(11) 0.3627(9) 0.0732(5) 0.039(3) Uani 1 1 d . . .
F42 F 0.6741(6) 0.1924(5) 0.1024(3) 0.0524(17) Uani 1 1 d . . .
C42 C 0.6778(11) 0.2848(9) 0.0588(6) 0.044(3) Uani 1 1 d . . .
F43 F 0.5256(7) 0.2134(6) -0.0068(3) 0.0655(19) Uani 1 1 d . . .
C43 C 0.6033(12) 0.2917(10) 0.0011(6) 0.048(3) Uani 1 1 d . . .
F44 F 0.5362(7) 0.3827(6) -0.1053(3) 0.0643(19) Uani 1 1 d . . .
C44 C 0.6069(11) 0.3755(11) -0.0474(5) 0.045(3) Uani 1 1 d . . .
F45 F 0.6932(7) 0.5394(6) -0.0877(3) 0.0631(19) Uani 1 1 d . . .
C45 C 0.6848(12) 0.4560(9) -0.0397(6) 0.045(3) Uani 1 1 d . . .
F46 F 0.8437(7) 0.5229(6) 0.0212(3) 0.0543(17) Uani 1 1 d . . .
C46 C 0.7609(11) 0.4456(10) 0.0194(6) 0.046(3) Uani 1 1 d . . .
C51 C 0.8556(12) 0.7736(10) 0.1371(6) 0.050(3) Uani 1 1 d . . .
C52 C 0.7150(12) 0.7789(11) 0.1059(6) 0.061(3) Uani 1 1 d . . .
H52A H 0.6390 0.8309 0.1339 0.092 Uiso 1 1 calc R . .
H52B H 0.7053 0.6959 0.1040 0.092 Uiso 1 1 calc R . .
H52C H 0.7124 0.8133 0.0602 0.092 Uiso 1 1 calc R . .
C53 C 0.9748(12) 0.6913(11) 0.0903(6) 0.057(3) Uani 1 1 d . . .
H53A H 0.9869 0.6047 0.1011 0.085 Uiso 1 1 calc R . .
H53B H 1.0610 0.7112 0.0978 0.085 Uiso 1 1 calc R . .
H53C H 0.9509 0.7069 0.0430 0.085 Uiso 1 1 calc R . .
C54 C 0.8747(13) 0.9025(10) 0.1377(6) 0.061(3) Uani 1 1 d . . .
H54A H 0.8579 0.9398 0.0928 0.091 Uiso 1 1 calc R . .
H54B H 0.9693 0.8966 0.1498 0.091 Uiso 1 1 calc R . .
H54C H 0.8091 0.9534 0.1708 0.091 Uiso 1 1 calc R . .
C55 C 1.0198(12) 0.7028(10) 0.2704(6) 0.050(3) Uani 1 1 d . . .
C56 C 1.1502(12) 0.6766(11) 0.2225(6) 0.060(3) Uani 1 1 d . . .
H56A H 1.1423 0.7465 0.1918 0.090 Uiso 1 1 calc R . .
H56B H 1.1581 0.6027 0.1961 0.090 Uiso 1 1 calc R . .
H56C H 1.2325 0.6641 0.2492 0.090 Uiso 1 1 calc R . .
C57 C 0.9985(13) 0.8341(11) 0.3025(7) 0.071(4) Uani 1 1 d . . .
H57A H 1.0845 0.8369 0.3224 0.106 Uiso 1 1 calc R . .
H57B H 0.9245 0.8491 0.3377 0.106 Uiso 1 1 calc R . .
H57C H 0.9733 0.8972 0.2674 0.106 Uiso 1 1 calc R . .
C58 C 1.0546(12) 0.6019(10) 0.3267(6) 0.056(3) Uani 1 1 d . . .
H58A H 1.0829 0.5206 0.3059 0.084 Uiso 1 1 calc R . .
H58B H 0.9727 0.6096 0.3564 0.084 Uiso 1 1 calc R . .
H58C H 1.1301 0.6123 0.3531 0.084 Uiso 1 1 calc R . .
C59 C 0.6901(12) 0.7736(10) 0.2781(6) 0.052(3) Uani 1 1 d . . .
C60 C 0.6456(12) 0.9145(10) 0.2706(7) 0.063(4) Uani 1 1 d . . .
H60A H 0.6152 0.9371 0.2247 0.095 Uiso 1 1 calc R . .
H60B H 0.7239 0.9455 0.2793 0.095 Uiso 1 1 calc R . .
H60C H 0.5693 0.9504 0.3030 0.095 Uiso 1 1 calc R . .
C61 C 0.7101(14) 0.7364(12) 0.3533(6) 0.068(4) Uani 1 1 d . . .
H61A H 0.6218 0.7671 0.3787 0.101 Uiso 1 1 calc R . .
H61B H 0.7782 0.7719 0.3717 0.101 Uiso 1 1 calc R . .
H61C H 0.7429 0.6468 0.3571 0.101 Uiso 1 1 calc R . .
C62 C 0.5729(11) 0.7246(10) 0.2533(7) 0.058(3) Uani 1 1 d . . .
H62A H 0.4858 0.7668 0.2772 0.087 Uiso 1 1 calc R . .
H62B H 0.5955 0.6363 0.2622 0.087 Uiso 1 1 calc R . .
H62C H 0.5635 0.7397 0.2047 0.087 Uiso 1 1 calc R . .


_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
P1 C51 1.883(11) . ?
P1 C55 1.884(12) . ?
P1 C6 1.913(10) . ?
P1 C59 1.914(12) . ?
O1 C6 1.271(12) . ?
O1 B1 1.717(13) . ?
O2 C6 1.248(12) . ?
O2 B2 1.634(13) . ?
C1 C2 1.546(13) . ?
C1 B2 1.599(15) . ?
C1 B1 1.606(16) . ?
C1 H1 0.9900 . ?
C2 C3 1.505(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C5 1.535(15) . ?
C3 C4 1.575(15) . ?
C3 H3 0.9900 . ?
C4 C21 1.488(14) . ?
C4 B1 1.650(16) . ?
C4 H4 0.9900 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
B1 C11 1.628(16) . ?
C11 C16 1.382(15) . ?
C11 C12 1.394(15) . ?
F12 C12 1.359(12) . ?
C12 C13 1.384(15) . ?
F13 C13 1.340(13) . ?
C13 C14 1.380(17) . ?
F14 C14 1.360(13) . ?
C14 C15 1.368(17) . ?
F15 C15 1.337(15) . ?
C15 C16 1.400(15) . ?
F16 C16 1.365(13) . ?
C21 C26 1.374(15) . ?
C21 C22 1.389(15) . ?
F22 C22 1.346(12) . ?
C22 C23 1.383(16) . ?
F23 C23 1.346(13) . ?
C23 C24 1.374(18) . ?
F24 C24 1.344(14) . ?
C24 C25 1.350(18) . ?
F25 C25 1.334(14) . ?
C25 C26 1.384(15) . ?
F26 C26 1.354(12) . ?
B2 C31 1.636(15) . ?
B2 C41 1.657(15) . ?
C31 C36 1.377(14) . ?
C31 C32 1.421(15) . ?
F32 C32 1.360(12) . ?
C32 C33 1.349(15) . ?
F33 C33 1.361(13) . ?
C33 C34 1.385(16) . ?
F34 C34 1.341(12) . ?
C34 C35 1.395(16) . ?
F35 C35 1.329(13) . ?
C35 C36 1.395(14) . ?
F36 C36 1.363(11) . ?
C41 C42 1.393(14) . ?
C41 C46 1.403(14) . ?
F42 C42 1.345(11) . ?
C42 C43 1.372(15) . ?
F43 C43 1.350(12) . ?
C43 C44 1.337(14) . ?
F44 C44 1.355(11) . ?
C44 C45 1.371(14) . ?
F45 C45 1.336(11) . ?
C45 C46 1.401(15) . ?
F46 C46 1.368(11) . ?
C51 C54 1.520(14) . ?
C51 C52 1.545(15) . ?
C51 C53 1.556(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 C56 1.536(15) . ?
C55 C58 1.549(15) . ?
C55 C57 1.573(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 C60 1.527(15) . ?
C59 C61 1.533(16) . ?
C59 C62 1.534(15) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?

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
C51 P1 C55 111.8(5) . . ?
C51 P1 C6 107.7(5) . . ?
C55 P1 C6 108.5(5) . . ?
C51 P1 C59 113.0(5) . . ?
C55 P1 C59 112.7(5) . . ?
C6 P1 C59 102.3(5) . . ?
C6 O1 B1 123.3(8) . . ?
C6 O2 B2 123.9(8) . . ?
C2 C1 B2 115.2(8) . . ?
C2 C1 B1 100.9(9) . . ?
B2 C1 B1 118.1(9) . . ?
C2 C1 H1 107.3 . . ?
B2 C1 H1 107.3 . . ?
B1 C1 H1 107.3 . . ?
C3 C2 C1 107.0(9) . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 C5 115.2(10) . . ?
C2 C3 C4 104.6(8) . . ?
C5 C3 C4 114.3(10) . . ?
C2 C3 H3 107.5 . . ?
C5 C3 H3 107.5 . . ?
C4 C3 H3 107.5 . . ?
C21 C4 C3 112.4(9) . . ?
C21 C4 B1 120.1(9) . . ?
C3 C4 B1 102.3(9) . . ?
C21 C4 H4 107.1 . . ?
C3 C4 H4 107.1 . . ?
B1 C4 H4 107.1 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 O1 128.7(9) . . ?
O2 C6 P1 120.0(8) . . ?
O1 C6 P1 111.2(8) . . ?
C1 B1 C11 125.5(10) . . ?
C1 B1 C4 106.8(9) . . ?
C11 B1 C4 115.1(9) . . ?
C1 B1 O1 104.2(7) . . ?
C11 B1 O1 99.9(8) . . ?
C4 B1 O1 101.6(8) . . ?
C16 C11 C12 113.0(10) . . ?
C16 C11 B1 122.0(10) . . ?
C12 C11 B1 124.9(10) . . ?
F12 C12 C13 115.1(10) . . ?
F12 C12 C11 120.9(10) . . ?
C13 C12 C11 124.0(11) . . ?
F13 C13 C14 120.2(11) . . ?
F13 C13 C12 120.4(12) . . ?
C14 C13 C12 119.3(11) . . ?
F14 C14 C15 119.9(12) . . ?
F14 C14 C13 120.0(12) . . ?
C15 C14 C13 120.1(12) . . ?
F15 C15 C14 120.6(11) . . ?
F15 C15 C16 121.6(12) . . ?
C14 C15 C16 117.8(13) . . ?
F16 C16 C11 119.3(10) . . ?
F16 C16 C15 115.3(11) . . ?
C11 C16 C15 125.4(12) . . ?
C26 C21 C22 114.7(10) . . ?
C26 C21 C4 122.4(10) . . ?
C22 C21 C4 122.7(10) . . ?
F22 C22 C23 117.9(11) . . ?
F22 C22 C21 119.5(10) . . ?
C23 C22 C21 122.6(11) . . ?
F23 C23 C24 120.6(12) . . ?
F23 C23 C22 119.8(12) . . ?
C24 C23 C22 119.5(12) . . ?
F24 C24 C25 122.1(13) . . ?
F24 C24 C23 117.9(14) . . ?
C25 C24 C23 119.9(12) . . ?
F25 C25 C24 120.0(12) . . ?
F25 C25 C26 120.7(13) . . ?
C24 C25 C26 119.2(12) . . ?
F26 C26 C21 119.9(10) . . ?
F26 C26 C25 116.2(11) . . ?
C21 C26 C25 123.8(11) . . ?
C1 B2 O2 105.4(8) . . ?
C1 B2 C31 114.4(8) . . ?
O2 B2 C31 106.0(8) . . ?
C1 B2 C41 114.8(8) . . ?
O2 B2 C41 103.8(8) . . ?
C31 B2 C41 111.3(9) . . ?
C36 C31 C32 110.9(10) . . ?
C36 C31 B2 127.5(10) . . ?
C32 C31 B2 121.1(10) . . ?
C33 C32 F32 115.6(11) . . ?
C33 C32 C31 125.3(12) . . ?
F32 C32 C31 119.0(10) . . ?
C32 C33 F33 120.5(11) . . ?
C32 C33 C34 120.5(12) . . ?
F33 C33 C34 119.0(11) . . ?
F34 C34 C33 122.0(11) . . ?
F34 C34 C35 119.3(11) . . ?
C33 C34 C35 118.6(11) . . ?
F35 C35 C36 123.4(11) . . ?
F35 C35 C34 119.2(10) . . ?
C36 C35 C34 117.3(11) . . ?
F36 C36 C31 120.2(9) . . ?
F36 C36 C35 112.4(10) . . ?
C31 C36 C35 127.3(11) . . ?
C42 C41 C46 111.7(10) . . ?
C42 C41 B2 124.4(9) . . ?
C46 C41 B2 123.6(9) . . ?
F42 C42 C43 115.8(9) . . ?
F42 C42 C41 119.4(10) . . ?
C43 C42 C41 124.8(9) . . ?
C44 C43 F43 119.8(10) . . ?
C44 C43 C42 120.4(10) . . ?
F43 C43 C42 119.8(10) . . ?
C43 C44 F44 121.5(10) . . ?
C43 C44 C45 120.3(10) . . ?
F44 C44 C45 118.2(10) . . ?
F45 C45 C44 122.0(10) . . ?
F45 C45 C46 120.1(10) . . ?
C44 C45 C46 117.9(9) . . ?
F46 C46 C45 114.5(9) . . ?
F46 C46 C41 120.7(10) . . ?
C45 C46 C41 124.8(10) . . ?
C54 C51 C52 110.0(9) . . ?
C54 C51 C53 107.4(9) . . ?
C52 C51 C53 108.0(10) . . ?
C54 C51 P1 112.8(9) . . ?
C52 C51 P1 108.1(8) . . ?
C53 C51 P1 110.4(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C58 105.9(9) . . ?
C56 C55 C57 107.2(9) . . ?
C58 C55 C57 109.8(10) . . ?
C56 C55 P1 112.6(8) . . ?
C58 C55 P1 112.0(7) . . ?
C57 C55 P1 109.2(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 110.3(10) . . ?
C60 C59 C62 108.6(9) . . ?
C61 C59 C62 107.4(10) . . ?
C60 C59 P1 109.9(8) . . ?
C61 C59 P1 110.8(8) . . ?
C62 C59 P1 109.7(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 C2 C3 -168.2(9) . . . . ?
B1 C1 C2 C3 -39.9(10) . . . . ?
C1 C2 C3 C5 170.7(9) . . . . ?
C1 C2 C3 C4 44.4(11) . . . . ?
C2 C3 C4 C21 -158.4(9) . . . . ?
C5 C3 C4 C21 74.7(13) . . . . ?
C2 C3 C4 B1 -28.2(10) . . . . ?
C5 C3 C4 B1 -155.0(9) . . . . ?
B2 O2 C6 O1 -6.0(16) . . . . ?
B2 O2 C6 P1 178.4(6) . . . . ?
B1 O1 C6 O2 -2.0(16) . . . . ?
B1 O1 C6 P1 174.0(7) . . . . ?
C51 P1 C6 O2 -1.8(9) . . . . ?
C55 P1 C6 O2 -123.1(8) . . . . ?
C59 P1 C6 O2 117.5(8) . . . . ?
C51 P1 C6 O1 -178.2(7) . . . . ?
C55 P1 C6 O1 60.5(8) . . . . ?
C59 P1 C6 O1 -58.9(8) . . . . ?
C2 C1 B1 C11 160.0(9) . . . . ?
B2 C1 B1 C11 -73.6(13) . . . . ?
C2 C1 B1 C4 20.5(10) . . . . ?
B2 C1 B1 C4 146.9(9) . . . . ?
C2 C1 B1 O1 -86.5(9) . . . . ?
B2 C1 B1 O1 39.9(12) . . . . ?
C21 C4 B1 C1 129.4(10) . . . . ?
C3 C4 B1 C1 4.0(10) . . . . ?
C21 C4 B1 C11 -14.9(14) . . . . ?
C3 C4 B1 C11 -140.2(9) . . . . ?
C21 C4 B1 O1 -121.7(10) . . . . ?
C3 C4 B1 O1 112.9(8) . . . . ?
C6 O1 B1 C1 -14.7(12) . . . . ?
C6 O1 B1 C11 116.1(9) . . . . ?
C6 O1 B1 C4 -125.5(9) . . . . ?
C1 B1 C11 C16 169.5(10) . . . . ?
C4 B1 C11 C16 -53.9(13) . . . . ?
O1 B1 C11 C16 54.0(11) . . . . ?
C1 B1 C11 C12 -13.1(15) . . . . ?
C4 B1 C11 C12 123.5(11) . . . . ?
O1 B1 C11 C12 -128.6(9) . . . . ?
C16 C11 C12 F12 174.4(8) . . . . ?
B1 C11 C12 F12 -3.1(14) . . . . ?
C16 C11 C12 C13 -7.3(14) . . . . ?
B1 C11 C12 C13 175.2(10) . . . . ?
F12 C12 C13 F13 0.9(14) . . . . ?
C11 C12 C13 F13 -177.5(9) . . . . ?
F12 C12 C13 C14 -176.2(10) . . . . ?
C11 C12 C13 C14 5.4(17) . . . . ?
F13 C13 C14 F14 3.0(18) . . . . ?
C12 C13 C14 F14 -180.0(10) . . . . ?
F13 C13 C14 C15 -178.8(11) . . . . ?
C12 C13 C14 C15 -1.8(18) . . . . ?
F14 C14 C15 F15 -2.6(19) . . . . ?
C13 C14 C15 F15 179.2(11) . . . . ?
F14 C14 C15 C16 178.9(10) . . . . ?
C13 C14 C15 C16 0.7(18) . . . . ?
C12 C11 C16 F16 -175.6(8) . . . . ?
B1 C11 C16 F16 2.1(14) . . . . ?
C12 C11 C16 C15 6.2(15) . . . . ?
B1 C11 C16 C15 -176.2(10) . . . . ?
F15 C15 C16 F16 0.0(16) . . . . ?
C14 C15 C16 F16 178.5(10) . . . . ?
F15 C15 C16 C11 178.3(10) . . . . ?
C14 C15 C16 C11 -3.2(18) . . . . ?
C3 C4 C21 C26 69.4(14) . . . . ?
B1 C4 C21 C26 -51.0(16) . . . . ?
C3 C4 C21 C22 -115.7(12) . . . . ?
B1 C4 C21 C22 123.9(12) . . . . ?
C26 C21 C22 F22 175.9(10) . . . . ?
C4 C21 C22 F22 0.6(17) . . . . ?
C26 C21 C22 C23 -4.0(18) . . . . ?
C4 C21 C22 C23 -179.3(11) . . . . ?
F22 C22 C23 F23 2.5(18) . . . . ?
C21 C22 C23 F23 -177.6(11) . . . . ?
F22 C22 C23 C24 -178.0(12) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
F23 C23 C24 F24 0(2) . . . . ?
C22 C23 C24 F24 -179.1(12) . . . . ?
F23 C23 C24 C25 179.1(13) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
F24 C24 C25 F25 -3(2) . . . . ?
C23 C24 C25 F25 178.8(13) . . . . ?
F24 C24 C25 C26 180.0(13) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C22 C21 C26 F26 -178.6(10) . . . . ?
C4 C21 C26 F26 -3.3(18) . . . . ?
C22 C21 C26 C25 5.1(19) . . . . ?
C4 C21 C26 C25 -179.7(12) . . . . ?
F25 C25 C26 F26 2.2(19) . . . . ?
C24 C25 C26 F26 179.7(12) . . . . ?
F25 C25 C26 C21 178.6(12) . . . . ?
C24 C25 C26 C21 -4(2) . . . . ?
C2 C1 B2 O2 72.8(11) . . . . ?
B1 C1 B2 O2 -46.4(11) . . . . ?
C2 C1 B2 C31 -171.2(9) . . . . ?
B1 C1 B2 C31 69.7(12) . . . . ?
C2 C1 B2 C41 -40.7(13) . . . . ?
B1 C1 B2 C41 -159.9(9) . . . . ?
C6 O2 B2 C1 28.8(12) . . . . ?
C6 O2 B2 C31 -92.8(11) . . . . ?
C6 O2 B2 C41 149.8(9) . . . . ?
C1 B2 C31 C36 -82.5(13) . . . . ?
O2 B2 C31 C36 33.2(13) . . . . ?
C41 B2 C31 C36 145.4(10) . . . . ?
C1 B2 C31 C32 88.6(12) . . . . ?
O2 B2 C31 C32 -155.7(9) . . . . ?
C41 B2 C31 C32 -43.5(13) . . . . ?
C36 C31 C32 C33 2.7(15) . . . . ?
B2 C31 C32 C33 -169.8(10) . . . . ?
C36 C31 C32 F32 178.8(8) . . . . ?
B2 C31 C32 F32 6.3(14) . . . . ?
F32 C32 C33 F33 2.1(15) . . . . ?
C31 C32 C33 F33 178.3(10) . . . . ?
F32 C32 C33 C34 -179.4(10) . . . . ?
C31 C32 C33 C34 -3.2(18) . . . . ?
C32 C33 C34 F34 177.9(10) . . . . ?
F33 C33 C34 F34 -3.6(18) . . . . ?
C32 C33 C34 C35 2.5(18) . . . . ?
F33 C33 C34 C35 -179.0(10) . . . . ?
F34 C34 C35 F35 0.6(17) . . . . ?
C33 C34 C35 F35 176.1(10) . . . . ?
F34 C34 C35 C36 -177.2(10) . . . . ?
C33 C34 C35 C36 -1.7(17) . . . . ?
C32 C31 C36 F36 -179.1(8) . . . . ?
B2 C31 C36 F36 -7.2(15) . . . . ?
C32 C31 C36 C35 -2.0(15) . . . . ?
B2 C31 C36 C35 169.9(10) . . . . ?
F35 C35 C36 F36 1.2(15) . . . . ?
C34 C35 C36 F36 179.0(9) . . . . ?
F35 C35 C36 C31 -176.1(10) . . . . ?
C34 C35 C36 C31 1.6(17) . . . . ?
C1 B2 C41 C42 -34.8(15) . . . . ?
O2 B2 C41 C42 -149.3(10) . . . . ?
C31 B2 C41 C42 97.1(12) . . . . ?
C1 B2 C41 C46 151.0(10) . . . . ?
O2 B2 C41 C46 36.5(13) . . . . ?
C31 B2 C41 C46 -77.1(12) . . . . ?
C46 C41 C42 F42 174.2(9) . . . . ?
B2 C41 C42 F42 -0.6(16) . . . . ?
C46 C41 C42 C43 -3.4(16) . . . . ?
B2 C41 C42 C43 -178.2(10) . . . . ?
F42 C42 C43 C44 -176.0(10) . . . . ?
C41 C42 C43 C44 1.7(19) . . . . ?
F42 C42 C43 F43 4.1(16) . . . . ?
C41 C42 C43 F43 -178.2(10) . . . . ?
F43 C43 C44 F44 -1.2(17) . . . . ?
C42 C43 C44 F44 178.9(11) . . . . ?
F43 C43 C44 C45 179.6(10) . . . . ?
C42 C43 C44 C45 -0.3(18) . . . . ?
C43 C44 C45 F45 178.6(10) . . . . ?
F44 C44 C45 F45 -0.6(17) . . . . ?
C43 C44 C45 C46 1.1(17) . . . . ?
F44 C44 C45 C46 -178.2(10) . . . . ?
F45 C45 C46 F46 -2.1(15) . . . . ?
C44 C45 C46 F46 175.6(10) . . . . ?
F45 C45 C46 C41 179.1(10) . . . . ?
C44 C45 C46 C41 -3.3(17) . . . . ?
C42 C41 C46 F46 -174.5(9) . . . . ?
B2 C41 C46 F46 0.3(16) . . . . ?
C42 C41 C46 C45 4.2(16) . . . . ?
B2 C41 C46 C45 179.0(10) . . . . ?
C55 P1 C51 C54 -53.9(9) . . . . ?
C6 P1 C51 C54 -173.1(8) . . . . ?
C59 P1 C51 C54 74.6(9) . . . . ?
C55 P1 C51 C52 -175.8(7) . . . . ?
C6 P1 C51 C52 65.1(8) . . . . ?
C59 P1 C51 C52 -47.3(9) . . . . ?
C55 P1 C51 C53 66.3(9) . . . . ?
C6 P1 C51 C53 -52.9(8) . . . . ?
C59 P1 C51 C53 -165.2(7) . . . . ?
C51 P1 C55 C56 -37.3(9) . . . . ?
C6 P1 C55 C56 81.4(8) . . . . ?
C59 P1 C55 C56 -165.9(7) . . . . ?
C51 P1 C55 C58 -156.5(8) . . . . ?
C6 P1 C55 C58 -37.8(9) . . . . ?
C59 P1 C55 C58 74.8(9) . . . . ?
C51 P1 C55 C57 81.6(9) . . . . ?
C6 P1 C55 C57 -159.7(8) . . . . ?
C59 P1 C55 C57 -47.0(9) . . . . ?
C51 P1 C59 C60 -44.2(10) . . . . ?
C55 P1 C59 C60 83.9(9) . . . . ?
C6 P1 C59 C60 -159.8(8) . . . . ?
C51 P1 C59 C61 -166.4(8) . . . . ?
C55 P1 C59 C61 -38.4(10) . . . . ?
C6 P1 C59 C61 78.0(9) . . . . ?
C51 P1 C59 C62 75.2(9) . . . . ?
C55 P1 C59 C62 -156.8(7) . . . . ?
C6 P1 C59 C62 -40.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.099
#=============================================================================
#  end of cif data for "erk8427" (compound trans-13)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

