# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_erk7446
_database_code_depnum_ccdc_archive 'CCDC 1416705'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H47 B F10 P2'
_chemical_formula_weight         994.70

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'

_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                   11.3490(2)
_cell_length_b                   12.5217(3)
_cell_length_c                   20.7425(4)
_cell_angle_alpha                103.336(2)
_cell_angle_beta                 93.017(2)
_cell_angle_gamma                108.5940(10)
_cell_volume                     2692.92(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7055
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_T_max  0.9822
_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            26432
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9162
_reflns_number_gt                7876
_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. 

 A disordered C6H6 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
_platon_squeeze_void_content
1 -0.008 0.000 0.000 433 20 ' '

_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)+(0.0707P)²+1.7605P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9162
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
P1 P 0.91608(5) 0.53730(5) 0.24539(3) 0.03168(16) Uani 1 1 d . . .
P2 P 0.50448(5) 0.49722(5) 0.24904(3) 0.03512(16) Uani 1 1 d . . .
B1 B 0.7261(2) 0.6887(2) 0.24574(13) 0.0330(5) Uani 1 1 d . . .
C1 C 0.9574(2) 0.6902(2) 0.24723(13) 0.0387(5) Uani 1 1 d . . .
H1A H 0.9693 0.7378 0.2933 0.046 Uiso 1 1 calc R . .
H1B H 1.0354 0.7164 0.2281 0.046 Uiso 1 1 calc R . .
C2 C 0.8478(2) 0.7020(2) 0.20536(12) 0.0379(5) Uani 1 1 d . . .
H2A H 0.8245 0.6416 0.1628 0.045 Uiso 1 1 calc R . .
H2B H 0.8746 0.7783 0.1954 0.045 Uiso 1 1 calc R . .
C3 C 0.6774(2) 0.55346(19) 0.25611(10) 0.0305(5) Uani 1 1 d . . .
C4 C 0.7493(2) 0.48464(19) 0.25605(10) 0.0311(5) Uani 1 1 d . . .
C5 C 0.4738(2) 0.6003(2) 0.31293(12) 0.0379(5) Uani 1 1 d . . .
C6 C 0.4463(2) 0.6703(2) 0.35352(13) 0.0399(5) Uani 1 1 d . . .
C11 C 0.9662(2) 0.4823(2) 0.16490(12) 0.0376(5) Uani 1 1 d . . .
C12 C 1.0980(2) 0.5163(2) 0.16396(13) 0.0451(6) Uani 1 1 d . . .
C13 C 1.1413(3) 0.4759(3) 0.10500(15) 0.0552(7) Uani 1 1 d . . .
H13 H 1.2285 0.4974 0.1044 0.066 Uiso 1 1 calc R . .
C14 C 1.0628(3) 0.4058(3) 0.04730(15) 0.0580(7) Uani 1 1 d . . .
C15 C 0.9359(3) 0.3783(3) 0.04876(14) 0.0541(7) Uani 1 1 d . . .
H15 H 0.8810 0.3328 0.0094 0.065 Uiso 1 1 calc R . .
C16 C 0.8849(2) 0.4148(2) 0.10595(12) 0.0424(6) Uani 1 1 d . . .
C17 C 1.1981(3) 0.5891(3) 0.22197(16) 0.0618(8) Uani 1 1 d . . .
H17A H 1.2151 0.5393 0.2480 0.093 Uiso 1 1 calc R . .
H17B H 1.1697 0.6470 0.2499 0.093 Uiso 1 1 calc R . .
H17C H 1.2741 0.6281 0.2054 0.093 Uiso 1 1 calc R . .
C18 C 1.1146(4) 0.3604(4) -0.01495(19) 0.0863(12) Uani 1 1 d . . .
H18A H 1.1975 0.4145 -0.0155 0.129 Uiso 1 1 calc R . .
H18B H 1.0594 0.3528 -0.0543 0.129 Uiso 1 1 calc R . .
H18C H 1.1204 0.2847 -0.0150 0.129 Uiso 1 1 calc R . .
C19 C 0.7446(3) 0.3758(3) 0.09778(14) 0.0558(7) Uani 1 1 d . . .
H19A H 0.7137 0.3844 0.0555 0.084 Uiso 1 1 calc R . .
H19B H 0.7181 0.4231 0.1341 0.084 Uiso 1 1 calc R . .
H19C H 0.7111 0.2945 0.0985 0.084 Uiso 1 1 calc R . .
C21 C 1.0020(2) 0.5001(2) 0.30917(11) 0.0337(5) Uani 1 1 d . . .
C22 C 1.0235(2) 0.3925(2) 0.29525(12) 0.0392(5) Uani 1 1 d . . .
C23 C 1.0905(2) 0.3685(2) 0.34501(13) 0.0463(6) Uani 1 1 d . . .
H23 H 1.1069 0.2979 0.3352 0.056 Uiso 1 1 calc R . .
C24 C 1.1341(2) 0.4437(3) 0.40834(13) 0.0498(7) Uani 1 1 d . . .
C25 C 1.1084(2) 0.5462(3) 0.42161(13) 0.0462(6) Uani 1 1 d . . .
H25 H 1.1360 0.5979 0.4645 0.055 Uiso 1 1 calc R . .
C26 C 1.0429(2) 0.5763(2) 0.37399(12) 0.0379(5) Uani 1 1 d . . .
C27 C 0.9753(3) 0.2964(2) 0.23118(14) 0.0486(6) Uani 1 1 d . . .
H27A H 1.0350 0.3094 0.1996 0.073 Uiso 1 1 calc R . .
H27B H 0.8953 0.2963 0.2122 0.073 Uiso 1 1 calc R . .
H27C H 0.9645 0.2217 0.2406 0.073 Uiso 1 1 calc R . .
C28 C 1.2015(4) 0.4122(4) 0.46151(17) 0.0744(10) Uani 1 1 d . . .
H28A H 1.2802 0.4750 0.4801 0.112 Uiso 1 1 calc R . .
H28B H 1.2181 0.3411 0.4420 0.112 Uiso 1 1 calc R . .
H28C H 1.1497 0.4001 0.4967 0.112 Uiso 1 1 calc R . .
C29 C 1.0153(3) 0.6881(3) 0.39778(13) 0.0530(7) Uani 1 1 d . . .
H29A H 1.0287 0.7122 0.4463 0.080 Uiso 1 1 calc R . .
H29B H 0.9288 0.6754 0.3818 0.080 Uiso 1 1 calc R . .
H29C H 1.0708 0.7485 0.3806 0.080 Uiso 1 1 calc R . .
C31 C 0.6142(2) 0.7114(2) 0.20104(12) 0.0363(5) Uani 1 1 d . . .
F32 F 0.62121(16) 0.56603(15) 0.10676(7) 0.0581(4) Uani 1 1 d . . .
C32 C 0.5742(2) 0.6501(2) 0.13428(13) 0.0443(6) Uani 1 1 d . . .
F33 F 0.4535(2) 0.6008(2) 0.02854(9) 0.0864(7) Uani 1 1 d . . .
C33 C 0.4864(3) 0.6654(3) 0.09259(14) 0.0559(7) Uani 1 1 d . . .
F34 F 0.3413(2) 0.7599(2) 0.07723(11) 0.0860(7) Uani 1 1 d . . .
C34 C 0.4295(3) 0.7451(3) 0.11693(15) 0.0558(7) Uani 1 1 d . . .
F35 F 0.40428(15) 0.88292(14) 0.20736(10) 0.0642(5) Uani 1 1 d . . .
C35 C 0.4624(2) 0.8071(2) 0.18178(15) 0.0466(6) Uani 1 1 d . . .
F36 F 0.57432(13) 0.85609(12) 0.28625(7) 0.0459(3) Uani 1 1 d . . .
C36 C 0.5517(2) 0.7902(2) 0.22226(12) 0.0380(5) Uani 1 1 d . . .
C41 C 0.7727(2) 0.7921(2) 0.31787(11) 0.0343(5) Uani 1 1 d . . .
F42 F 0.83787(16) 0.93846(13) 0.25868(8) 0.0549(4) Uani 1 1 d . . .
C42 C 0.8299(2) 0.9081(2) 0.31739(13) 0.0411(5) Uani 1 1 d . . .
F43 F 0.93181(16) 1.11025(13) 0.36887(10) 0.0660(5) Uani 1 1 d . . .
C43 C 0.8778(2) 1.0004(2) 0.37399(15) 0.0462(6) Uani 1 1 d . . .
F44 F 0.91484(16) 1.06769(15) 0.49153(8) 0.0637(5) Uani 1 1 d . . .
C44 C 0.8685(2) 0.9796(2) 0.43568(13) 0.0457(6) Uani 1 1 d . . .
F45 F 0.80121(16) 0.84622(15) 0.50033(7) 0.0582(4) Uani 1 1 d . . .
C45 C 0.8112(2) 0.8682(2) 0.43989(12) 0.0424(6) Uani 1 1 d . . .
F46 F 0.71787(13) 0.67046(12) 0.39228(7) 0.0418(3) Uani 1 1 d . . .
C46 C 0.7666(2) 0.7777(2) 0.38188(12) 0.0362(5) Uani 1 1 d . . .
C51 C 0.7085(2) 0.3658(2) 0.26888(13) 0.0374(5) Uani 1 1 d . . .
C52 C 0.7491(2) 0.3539(3) 0.33029(15) 0.0495(6) Uani 1 1 d . . .
H52 H 0.7980 0.4205 0.3638 0.059 Uiso 1 1 calc R . .
C53 C 0.7182(3) 0.2447(3) 0.3426(2) 0.0731(10) Uani 1 1 d . . .
H53 H 0.7484 0.2379 0.3840 0.088 Uiso 1 1 calc R . .
C54 C 0.6451(4) 0.1476(3) 0.2957(3) 0.0860(13) Uani 1 1 d . . .
H54 H 0.6254 0.0737 0.3043 0.103 Uiso 1 1 calc R . .
C55 C 0.5999(4) 0.1583(3) 0.2352(2) 0.0807(11) Uani 1 1 d . . .
H55 H 0.5473 0.0917 0.2029 0.097 Uiso 1 1 calc R . .
C56 C 0.6316(3) 0.2665(2) 0.22170(16) 0.0539(7) Uani 1 1 d . . .
H56 H 0.6008 0.2727 0.1803 0.065 Uiso 1 1 calc R . .
C61 C 0.4246(2) 0.3592(2) 0.27017(13) 0.0399(5) Uani 1 1 d . . .
C62 C 0.3417(3) 0.2706(2) 0.21714(15) 0.0546(7) Uani 1 1 d . . .
C63 C 0.2700(3) 0.1658(3) 0.22935(19) 0.0653(9) Uani 1 1 d . . .
H63 H 0.2152 0.1068 0.1938 0.078 Uiso 1 1 calc R . .
C64 C 0.2767(3) 0.1454(3) 0.29180(19) 0.0597(8) Uani 1 1 d . . .
C65 C 0.3571(3) 0.2337(2) 0.34350(16) 0.0517(7) Uani 1 1 d . . .
H65 H 0.3621 0.2212 0.3864 0.062 Uiso 1 1 calc R . .
C66 C 0.4307(2) 0.3399(2) 0.33447(13) 0.0425(6) Uani 1 1 d . . .
C67 C 0.3271(4) 0.2840(3) 0.14659(18) 0.0851(12) Uani 1 1 d . . .
H67A H 0.2682 0.2122 0.1176 0.128 Uiso 1 1 calc R . .
H67B H 0.4079 0.3005 0.1303 0.128 Uiso 1 1 calc R . .
H67C H 0.2960 0.3477 0.1467 0.128 Uiso 1 1 calc R . .
C68 C 0.1982(4) 0.0290(3) 0.3027(2) 0.0869(12) Uani 1 1 d . . .
H68A H 0.1263 -0.0083 0.2681 0.130 Uiso 1 1 calc R . .
H68B H 0.1695 0.0420 0.3462 0.130 Uiso 1 1 calc R . .
H68C H 0.2488 -0.0209 0.3009 0.130 Uiso 1 1 calc R . .
C69 C 0.5140(3) 0.4298(2) 0.39372(14) 0.0510(6) Uani 1 1 d . . .
H69A H 0.4712 0.4824 0.4137 0.076 Uiso 1 1 calc R . .
H69B H 0.5907 0.4737 0.3796 0.076 Uiso 1 1 calc R . .
H69C H 0.5342 0.3916 0.4263 0.076 Uiso 1 1 calc R . .
C71 C 0.4206(2) 0.7511(2) 0.40681(13) 0.0418(6) Uani 1 1 d . . .
C72 C 0.3568(3) 0.8246(2) 0.39509(14) 0.0500(6) Uani 1 1 d . . .
H72 H 0.3316 0.8238 0.3510 0.060 Uiso 1 1 calc R . .
C73 C 0.3307(3) 0.8987(3) 0.44849(16) 0.0593(8) Uani 1 1 d . . .
H73 H 0.2858 0.9468 0.4404 0.071 Uiso 1 1 calc R . .
C74 C 0.3692(3) 0.9032(3) 0.51282(16) 0.0622(8) Uani 1 1 d . . .
H74 H 0.3510 0.9542 0.5486 0.075 Uiso 1 1 calc R . .
C75 C 0.4343(3) 0.8332(3) 0.52514(15) 0.0622(8) Uani 1 1 d . . .
H75 H 0.4614 0.8368 0.5694 0.075 Uiso 1 1 calc R . .
C76 C 0.4604(3) 0.7575(3) 0.47277(14) 0.0528(7) Uani 1 1 d . . .
H76 H 0.5053 0.7098 0.4816 0.063 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 C1 1.811(2) . ?
P1 C21 1.831(2) . ?
P1 C4 1.839(2) . ?
P1 C11 1.845(2) . ?
P2 C5 1.757(3) . ?
P2 C61 1.842(3) . ?
P2 C3 1.846(2) . ?
B1 C2 1.636(3) . ?
B1 C41 1.667(3) . ?
B1 C31 1.667(3) . ?
B1 C3 1.675(3) . ?
C1 C2 1.544(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.363(3) . ?
C4 C51 1.502(3) . ?
C5 C6 1.198(3) . ?
C6 C71 1.428(3) . ?
C11 C16 1.403(3) . ?
C11 C12 1.421(3) . ?
C12 C13 1.389(4) . ?
C12 C17 1.503(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.373(4) . ?
C14 C18 1.514(4) . ?
C15 C16 1.394(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.496(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.412(3) . ?
C21 C22 1.413(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.510(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(4) . ?
C24 C28 1.504(4) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.391(3) . ?
C31 C36 1.396(3) . ?
F32 C32 1.353(3) . ?
C32 C33 1.373(4) . ?
F33 C33 1.348(3) . ?
C33 C34 1.372(4) . ?
F34 C34 1.347(3) . ?
C34 C35 1.353(4) . ?
F35 C35 1.349(3) . ?
C35 C36 1.381(4) . ?
F36 C36 1.354(3) . ?
C41 C46 1.383(3) . ?
C41 C42 1.392(3) . ?
F42 C42 1.356(3) . ?
C42 C43 1.385(4) . ?
F43 C43 1.347(3) . ?
C43 C44 1.366(4) . ?
F44 C44 1.346(3) . ?
C44 C45 1.364(4) . ?
F45 C45 1.347(3) . ?
C45 C46 1.389(3) . ?
F46 C46 1.352(3) . ?
C51 C56 1.386(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.387(4) . ?
C52 H52 0.9400 . ?
C53 C54 1.356(6) . ?
C53 H53 0.9400 . ?
C54 C55 1.383(6) . ?
C54 H54 0.9400 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 C62 1.410(4) . ?
C61 C66 1.411(4) . ?
C62 C63 1.394(4) . ?
C62 C67 1.517(5) . ?
C63 C64 1.379(5) . ?
C63 H63 0.9400 . ?
C64 C65 1.383(4) . ?
C64 C68 1.522(4) . ?
C65 C66 1.388(4) . ?
C65 H65 0.9400 . ?
C66 C69 1.494(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C71 C72 1.392(4) . ?
C71 C76 1.394(4) . ?
C72 C73 1.383(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.365(5) . ?
C73 H73 0.9400 . ?
C74 C75 1.370(5) . ?
C74 H74 0.9400 . ?
C75 C76 1.380(4) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C21 117.36(11) . . ?
C1 P1 C4 107.12(11) . . ?
C21 P1 C4 106.85(10) . . ?
C1 P1 C11 99.92(11) . . ?
C21 P1 C11 106.48(10) . . ?
C4 P1 C11 119.68(10) . . ?
C5 P2 C61 102.20(11) . . ?
C5 P2 C3 102.50(10) . . ?
C61 P2 C3 119.95(10) . . ?
C2 B1 C41 107.00(18) . . ?
C2 B1 C31 108.95(18) . . ?
C41 B1 C31 109.13(18) . . ?
C2 B1 C3 107.54(18) . . ?
C41 B1 C3 113.00(18) . . ?
C31 B1 C3 111.06(18) . . ?
C2 C1 P1 106.83(16) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 B1 110.75(19) . . ?
C1 C2 H2A 109.5 . . ?
B1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
B1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 B1 125.65(19) . . ?
C4 C3 P2 123.08(17) . . ?
B1 C3 P2 110.02(15) . . ?
C3 C4 C51 126.1(2) . . ?
C3 C4 P1 121.02(17) . . ?
C51 C4 P1 112.77(15) . . ?
C6 C5 P2 175.6(2) . . ?
C5 C6 C71 174.3(3) . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 P1 124.99(18) . . ?
C12 C11 P1 115.63(18) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C17 115.3(2) . . ?
C11 C12 C17 126.4(2) . . ?
C14 C13 C12 123.2(3) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C18 121.5(3) . . ?
C13 C14 C18 121.2(3) . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 C19 115.1(2) . . ?
C11 C16 C19 126.1(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P1 120.51(17) . . ?
C22 C21 P1 120.58(17) . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 C27 115.6(2) . . ?
C21 C22 C27 125.7(2) . . ?
C24 C23 C22 123.1(2) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 117.3(2) . . ?
C25 C24 C28 121.2(3) . . ?
C23 C24 C28 121.4(3) . . ?
C24 C25 C26 122.6(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 C29 116.0(2) . . ?
C21 C26 C29 124.5(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 111.9(2) . . ?
C32 C31 B1 120.7(2) . . ?
C36 C31 B1 127.4(2) . . ?
F32 C32 C33 115.4(2) . . ?
F32 C32 C31 119.4(2) . . ?
C33 C32 C31 125.2(2) . . ?
F33 C33 C34 119.8(2) . . ?
F33 C33 C32 120.6(3) . . ?
C34 C33 C32 119.6(3) . . ?
F34 C34 C35 120.8(3) . . ?
F34 C34 C33 120.5(3) . . ?
C35 C34 C33 118.6(2) . . ?
F35 C35 C34 119.6(2) . . ?
F35 C35 C36 120.0(2) . . ?
C34 C35 C36 120.3(2) . . ?
F36 C36 C35 114.4(2) . . ?
F36 C36 C31 121.3(2) . . ?
C35 C36 C31 124.3(2) . . ?
C46 C41 C42 112.6(2) . . ?
C46 C41 B1 127.7(2) . . ?
C42 C41 B1 119.6(2) . . ?
F42 C42 C43 114.8(2) . . ?
F42 C42 C41 120.3(2) . . ?
C43 C42 C41 124.8(2) . . ?
F43 C43 C44 119.8(2) . . ?
F43 C43 C42 120.8(3) . . ?
C44 C43 C42 119.3(2) . . ?
F44 C44 C45 120.4(3) . . ?
F44 C44 C43 120.6(3) . . ?
C45 C44 C43 119.0(2) . . ?
F45 C45 C44 119.8(2) . . ?
F45 C45 C46 120.4(2) . . ?
C44 C45 C46 119.8(2) . . ?
F46 C46 C41 121.0(2) . . ?
F46 C46 C45 114.5(2) . . ?
C41 C46 C45 124.4(2) . . ?
C56 C51 C52 118.2(2) . . ?
C56 C51 C4 122.7(2) . . ?
C52 C51 C4 119.1(2) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.2(3) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C66 118.9(2) . . ?
C62 C61 P2 114.9(2) . . ?
C66 C61 P2 125.91(19) . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 C67 118.1(3) . . ?
C61 C62 C67 122.7(3) . . ?
C64 C63 C62 122.3(3) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C63 C64 C65 117.8(3) . . ?
C63 C64 C68 120.6(3) . . ?
C65 C64 C68 121.5(3) . . ?
C64 C65 C66 122.5(3) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 119.2(2) . . ?
C65 C66 C69 118.3(2) . . ?
C61 C66 C69 122.5(2) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C76 118.6(2) . . ?
C72 C71 C6 122.0(2) . . ?
C76 C71 C6 119.4(2) . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 121.0(3) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.5 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.3(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.4(3) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C1 C2 -162.32(15) . . . . ?
C4 P1 C1 C2 -42.26(18) . . . . ?
C11 P1 C1 C2 83.18(17) . . . . ?
P1 C1 C2 B1 73.4(2) . . . . ?
C41 B1 C2 C1 58.1(2) . . . . ?
C31 B1 C2 C1 176.01(18) . . . . ?
C3 B1 C2 C1 -63.5(2) . . . . ?
C2 B1 C3 C4 23.6(3) . . . . ?
C41 B1 C3 C4 -94.2(3) . . . . ?
C31 B1 C3 C4 142.7(2) . . . . ?
C2 B1 C3 P2 -143.86(15) . . . . ?
C41 B1 C3 P2 98.29(18) . . . . ?
C31 B1 C3 P2 -24.7(2) . . . . ?
C5 P2 C3 C4 133.14(19) . . . . ?
C61 P2 C3 C4 21.0(2) . . . . ?
C5 P2 C3 B1 -59.01(16) . . . . ?
C61 P2 C3 B1 -171.18(15) . . . . ?
B1 C3 C4 C51 176.6(2) . . . . ?
P2 C3 C4 C51 -17.5(3) . . . . ?
B1 C3 C4 P1 1.1(3) . . . . ?
P2 C3 C4 P1 166.99(11) . . . . ?
C1 P1 C4 C3 7.2(2) . . . . ?
C21 P1 C4 C3 133.81(18) . . . . ?
C11 P1 C4 C3 -105.29(19) . . . . ?
C1 P1 C4 C51 -168.81(16) . . . . ?
C21 P1 C4 C51 -42.24(18) . . . . ?
C11 P1 C4 C51 78.67(18) . . . . ?
C61 P2 C5 C6 -98(3) . . . . ?
C3 P2 C5 C6 137(3) . . . . ?
P2 C5 C6 C71 162(2) . . . . ?
C1 P1 C11 C16 -106.4(2) . . . . ?
C21 P1 C11 C16 131.1(2) . . . . ?
C4 P1 C11 C16 10.0(3) . . . . ?
C1 P1 C11 C12 71.3(2) . . . . ?
C21 P1 C11 C12 -51.3(2) . . . . ?
C4 P1 C11 C12 -172.38(17) . . . . ?
C16 C11 C12 C13 -3.3(4) . . . . ?
P1 C11 C12 C13 178.9(2) . . . . ?
C16 C11 C12 C17 179.4(3) . . . . ?
P1 C11 C12 C17 1.6(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C17 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C12 C13 C14 C18 -177.7(3) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C18 C14 C15 C16 177.4(3) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C14 C15 C16 C19 -179.8(3) . . . . ?
C12 C11 C16 C15 3.0(4) . . . . ?
P1 C11 C16 C15 -179.4(2) . . . . ?
C12 C11 C16 C19 -177.5(3) . . . . ?
P1 C11 C16 C19 0.0(4) . . . . ?
C1 P1 C21 C26 33.6(2) . . . . ?
C4 P1 C21 C26 -86.6(2) . . . . ?
C11 P1 C21 C26 144.46(19) . . . . ?
C1 P1 C21 C22 -149.15(19) . . . . ?
C4 P1 C21 C22 90.6(2) . . . . ?
C11 P1 C21 C22 -38.3(2) . . . . ?
C26 C21 C22 C23 -3.4(3) . . . . ?
P1 C21 C22 C23 179.30(19) . . . . ?
C26 C21 C22 C27 173.7(2) . . . . ?
P1 C21 C22 C27 -3.5(3) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C27 C22 C23 C24 -175.6(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 C28 177.5(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C28 C24 C25 C26 -178.1(3) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C24 C25 C26 C29 176.3(3) . . . . ?
C22 C21 C26 C25 2.9(3) . . . . ?
P1 C21 C26 C25 -179.85(18) . . . . ?
C22 C21 C26 C29 -173.8(2) . . . . ?
P1 C21 C26 C29 3.4(3) . . . . ?
C2 B1 C31 C32 52.4(3) . . . . ?
C41 B1 C31 C32 168.9(2) . . . . ?
C3 B1 C31 C32 -65.9(3) . . . . ?
C2 B1 C31 C36 -126.5(2) . . . . ?
C41 B1 C31 C36 -10.0(3) . . . . ?
C3 B1 C31 C36 115.2(2) . . . . ?
C36 C31 C32 F32 -176.8(2) . . . . ?
B1 C31 C32 F32 4.2(4) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
B1 C31 C32 C33 -177.5(3) . . . . ?
F32 C32 C33 F33 -1.2(4) . . . . ?
C31 C32 C33 F33 -179.6(3) . . . . ?
F32 C32 C33 C34 177.2(3) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
F33 C33 C34 F34 -0.3(5) . . . . ?
C32 C33 C34 F34 -178.7(3) . . . . ?
F33 C33 C34 C35 178.6(3) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
F34 C34 C35 F35 1.4(4) . . . . ?
C33 C34 C35 F35 -177.6(3) . . . . ?
F34 C34 C35 C36 179.2(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
F35 C35 C36 F36 -1.1(3) . . . . ?
C34 C35 C36 F36 -178.9(2) . . . . ?
F35 C35 C36 C31 178.1(2) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C32 C31 C36 F36 178.0(2) . . . . ?
B1 C31 C36 F36 -3.0(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
B1 C31 C36 C35 177.9(2) . . . . ?
C2 B1 C41 C46 -123.1(2) . . . . ?
C31 B1 C41 C46 119.1(2) . . . . ?
C3 B1 C41 C46 -5.0(3) . . . . ?
C2 B1 C41 C42 54.1(3) . . . . ?
C31 B1 C41 C42 -63.6(3) . . . . ?
C3 B1 C41 C42 172.3(2) . . . . ?
C46 C41 C42 F42 -176.7(2) . . . . ?
B1 C41 C42 F42 5.7(3) . . . . ?
C46 C41 C42 C43 0.9(3) . . . . ?
B1 C41 C42 C43 -176.7(2) . . . . ?
F42 C42 C43 F43 -2.4(3) . . . . ?
C41 C42 C43 F43 179.9(2) . . . . ?
F42 C42 C43 C44 176.7(2) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
F43 C43 C44 F44 -1.2(4) . . . . ?
C42 C43 C44 F44 179.7(2) . . . . ?
F43 C43 C44 C45 178.6(2) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
F44 C44 C45 F45 -0.2(3) . . . . ?
C43 C44 C45 F45 180.0(2) . . . . ?
F44 C44 C45 C46 -178.4(2) . . . . ?
C43 C44 C45 C46 1.8(4) . . . . ?
C42 C41 C46 F46 -177.8(2) . . . . ?
B1 C41 C46 F46 -0.4(3) . . . . ?
C42 C41 C46 C45 0.5(3) . . . . ?
B1 C41 C46 C45 177.9(2) . . . . ?
F45 C45 C46 F46 -1.6(3) . . . . ?
C44 C45 C46 F46 176.5(2) . . . . ?
F45 C45 C46 C41 179.9(2) . . . . ?
C44 C45 C46 C41 -1.9(4) . . . . ?
C3 C4 C51 C56 76.1(3) . . . . ?
P1 C4 C51 C56 -108.1(2) . . . . ?
C3 C4 C51 C52 -104.1(3) . . . . ?
P1 C4 C51 C52 71.7(2) . . . . ?
C56 C51 C52 C53 3.0(4) . . . . ?
C4 C51 C52 C53 -176.9(2) . . . . ?
C51 C52 C53 C54 -1.7(5) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C53 C54 C55 C56 1.8(6) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C52 C51 C56 C55 -2.0(4) . . . . ?
C4 C51 C56 C55 177.9(3) . . . . ?
C5 P2 C61 C62 128.4(2) . . . . ?
C3 P2 C61 C62 -119.3(2) . . . . ?
C5 P2 C61 C66 -45.3(2) . . . . ?
C3 P2 C61 C66 67.0(2) . . . . ?
C66 C61 C62 C63 -1.3(4) . . . . ?
P2 C61 C62 C63 -175.5(2) . . . . ?
C66 C61 C62 C67 179.0(3) . . . . ?
P2 C61 C62 C67 4.9(4) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C67 C62 C63 C64 -180.0(3) . . . . ?
C62 C63 C64 C65 0.5(5) . . . . ?
C62 C63 C64 C68 -179.1(3) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C68 C64 C65 C66 179.1(3) . . . . ?
C64 C65 C66 C61 -0.5(4) . . . . ?
C64 C65 C66 C69 179.7(3) . . . . ?
C62 C61 C66 C65 1.3(4) . . . . ?
P2 C61 C66 C65 174.82(19) . . . . ?
C62 C61 C66 C69 -178.8(2) . . . . ?
P2 C61 C66 C69 -5.3(3) . . . . ?
C5 C6 C71 C72 175(3) . . . . ?
C5 C6 C71 C76 -5(3) . . . . ?
C76 C71 C72 C73 -2.2(4) . . . . ?
C6 C71 C72 C73 177.9(3) . . . . ?
C71 C72 C73 C74 1.6(5) . . . . ?
C72 C73 C74 C75 -0.2(5) . . . . ?
C73 C74 C75 C76 -0.6(5) . . . . ?
C74 C75 C76 C71 -0.1(5) . . . . ?
C72 C71 C76 C75 1.5(4) . . . . ?
C6 C71 C76 C75 -178.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_erk7416
_database_code_depnum_ccdc_archive 'CCDC 1416706'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H59 B F10 P2'
_chemical_formula_weight         1078.85

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'
P P 0.2955 0.4335 '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                   13.8113(5)
_cell_length_b                   14.0951(5)
_cell_length_c                   16.4458(9)
_cell_angle_alpha                97.778(2)
_cell_angle_beta                 99.423(2)
_cell_angle_gamma                118.030(3)
_cell_volume                     2703.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8291
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_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            36369
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         67.40
_reflns_number_total             9284
_reflns_number_gt                6932
_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. 

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

_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)+(0.0767P)²+1.1913P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9284
_refine_ls_number_parameters     718
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.025
_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
P1 P 0.69187(6) 0.21981(6) 0.18700(4) 0.05243(19) Uani 1 1 d . . .
P2 P 0.59443(6) 0.44242(5) 0.33045(4) 0.05013(19) Uani 1 1 d . . .
C1 C 0.5493(3) 0.1406(2) 0.11410(17) 0.0608(7) Uani 1 1 d . . .
H1A H 0.5566 0.1254 0.0562 0.073 Uiso 1 1 calc R . .
H1B H 0.5080 0.0692 0.1283 0.073 Uiso 1 1 calc R . .
C2 C 0.4787(2) 0.1977(2) 0.11544(16) 0.0576(7) Uani 1 1 d . . .
H2A H 0.4017 0.1468 0.0792 0.069 Uiso 1 1 calc R . .
H2B H 0.5126 0.2630 0.0923 0.069 Uiso 1 1 calc R . .
C3 C 0.3980(2) 0.2961(2) 0.21659(16) 0.0536(6) Uani 1 1 d . . .
C4 C 0.4500(2) 0.3979(2) 0.27119(17) 0.0541(6) Uani 1 1 d . . .
C5 C 0.6033(2) 0.3356(2) 0.26184(15) 0.0499(6) Uani 1 1 d . . .
C6 C 0.7020(2) 0.3409(2) 0.25261(16) 0.0517(6) Uani 1 1 d . . .
C11 C 0.6923(2) 0.1119(2) 0.23835(17) 0.0556(6) Uani 1 1 d . . .
C12 C 0.6743(3) 0.0146(2) 0.18364(18) 0.0604(7) Uani 1 1 d . . .
C13 C 0.6433(3) -0.0802(3) 0.2140(2) 0.0707(8) Uani 1 1 d . . .
H13 H 0.6310 -0.1445 0.1775 0.085 Uiso 1 1 calc R . .
C14 C 0.6297(3) -0.0848(3) 0.2948(2) 0.0748(9) Uani 1 1 d . . .
C15 C 0.6571(3) 0.0136(3) 0.3496(2) 0.0721(8) Uani 1 1 d . . .
H15 H 0.6533 0.0135 0.4062 0.087 Uiso 1 1 calc R . .
C16 C 0.6898(3) 0.1120(2) 0.32410(17) 0.0601(7) Uani 1 1 d . . .
C17 C 0.6889(3) 0.0061(3) 0.09482(19) 0.0733(9) Uani 1 1 d . . .
H17A H 0.6713 -0.0686 0.0706 0.110 Uiso 1 1 calc R . .
H17B H 0.7668 0.0581 0.0963 0.110 Uiso 1 1 calc R . .
H17C H 0.6381 0.0233 0.0603 0.110 Uiso 1 1 calc R . .
C18 C 0.5904(4) -0.1906(3) 0.3239(3) 0.1092(14) Uani 1 1 d . . .
H18A H 0.5213 -0.2493 0.2833 0.164 Uiso 1 1 calc R . .
H18B H 0.5756 -0.1798 0.3791 0.164 Uiso 1 1 calc R . .
H18C H 0.6489 -0.2107 0.3281 0.164 Uiso 1 1 calc R . .
C19 C 0.7253(3) 0.2133(3) 0.39204(18) 0.0718(8) Uani 1 1 d . . .
H19A H 0.7120 0.1922 0.4447 0.108 Uiso 1 1 calc R . .
H19B H 0.6813 0.2476 0.3747 0.108 Uiso 1 1 calc R . .
H19C H 0.8054 0.2654 0.4006 0.108 Uiso 1 1 calc R . .
C21 C 0.8044(2) 0.2662(2) 0.13123(17) 0.0565(7) Uani 1 1 d . . .
C22 C 0.7871(3) 0.2835(2) 0.04835(18) 0.0637(7) Uani 1 1 d . . .
C23 C 0.8785(3) 0.3220(3) 0.0120(2) 0.0734(9) Uani 1 1 d . . .
H23 H 0.8667 0.3318 -0.0435 0.088 Uiso 1 1 calc R . .
C24 C 0.9856(3) 0.3465(3) 0.0537(2) 0.0755(9) Uani 1 1 d . . .
C25 C 1.0013(3) 0.3307(3) 0.1343(2) 0.0729(9) Uani 1 1 d . . .
H25 H 1.0739 0.3470 0.1634 0.088 Uiso 1 1 calc R . .
C26 C 0.9131(3) 0.2911(2) 0.17509(19) 0.0624(7) Uani 1 1 d . . .
C27 C 0.6783(3) 0.2654(3) -0.0063(2) 0.0835(10) Uani 1 1 d . . .
H27A H 0.6956 0.3113 -0.0467 0.125 Uiso 1 1 calc R . .
H27B H 0.6378 0.2851 0.0293 0.125 Uiso 1 1 calc R . .
H27C H 0.6313 0.1880 -0.0368 0.125 Uiso 1 1 calc R . .
C28 C 1.0806(4) 0.3903(4) 0.0103(3) 0.1052(14) Uani 1 1 d . . .
H28A H 1.1527 0.4183 0.0514 0.158 Uiso 1 1 calc R . .
H28B H 1.0811 0.4496 -0.0137 0.158 Uiso 1 1 calc R . .
H28C H 1.0692 0.3310 -0.0347 0.158 Uiso 1 1 calc R . .
C29 C 0.9446(3) 0.2828(3) 0.2651(2) 0.0730(8) Uani 1 1 d . . .
H29A H 0.9190 0.2059 0.2655 0.109 Uiso 1 1 calc R . .
H29B H 0.9086 0.3104 0.2998 0.109 Uiso 1 1 calc R . .
H29C H 1.0264 0.3266 0.2877 0.109 Uiso 1 1 calc R . .
C31 C 0.4200(2) 0.1277(2) 0.25612(17) 0.0560(7) Uani 1 1 d . . .
F32 F 0.30838(18) -0.01121(15) 0.12641(12) 0.0959(6) Uani 1 1 d . . .
C32 C 0.3471(3) 0.0174(2) 0.2121(2) 0.0714(8) Uani 1 1 d . . .
F33 F 0.2396(2) -0.17525(16) 0.20218(17) 0.1271(9) Uani 1 1 d . . .
C33 C 0.3084(3) -0.0705(2) 0.2498(3) 0.0830(10) Uani 1 1 d . . .
F34 F 0.3024(2) -0.13717(17) 0.37402(17) 0.1199(9) Uani 1 1 d . . .
C34 C 0.3395(3) -0.0523(3) 0.3364(3) 0.0832(10) Uani 1 1 d . . .
F35 F 0.4370(2) 0.07476(17) 0.46882(12) 0.0998(7) Uani 1 1 d . . .
C35 C 0.4070(3) 0.0544(3) 0.3838(2) 0.0707(8) Uani 1 1 d . . .
F36 F 0.50853(15) 0.24202(12) 0.39577(10) 0.0704(5) Uani 1 1 d . . .
C36 C 0.4439(2) 0.1393(2) 0.34319(18) 0.0581(7) Uani 1 1 d . . .
C41 C 0.2781(2) 0.2392(2) 0.16550(17) 0.0553(6) Uani 1 1 d . . .
F42 F 0.33495(16) 0.28994(16) 0.04271(11) 0.0806(5) Uani 1 1 d . . .
C42 C 0.2514(3) 0.2348(2) 0.07908(18) 0.0606(7) Uani 1 1 d . . .
F43 F 0.12122(19) 0.17725(19) -0.05417(12) 0.0970(6) Uani 1 1 d . . .
C43 C 0.1418(3) 0.1798(3) 0.02933(19) 0.0694(8) Uani 1 1 d . . .
F44 F -0.05437(16) 0.07548(17) 0.01625(14) 0.0951(6) Uani 1 1 d . . .
C44 C 0.0531(3) 0.1279(3) 0.0639(2) 0.0707(8) Uani 1 1 d . . .
F45 F -0.01145(16) 0.07641(17) 0.18287(14) 0.0926(6) Uani 1 1 d . . .
C45 C 0.0752(3) 0.1281(2) 0.1488(2) 0.0668(8) Uani 1 1 d . . .
F46 F 0.20325(16) 0.18106(16) 0.28010(11) 0.0794(5) Uani 1 1 d . . .
C46 C 0.1858(3) 0.1823(2) 0.19747(18) 0.0606(7) Uani 1 1 d . . .
C51 C 0.6903(2) 0.5830(2) 0.32028(16) 0.0518(6) Uani 1 1 d . . .
C52 C 0.7060(2) 0.6114(2) 0.24212(17) 0.0573(7) Uani 1 1 d . . .
C53 C 0.7925(3) 0.7162(2) 0.2436(2) 0.0672(8) Uani 1 1 d . . .
H53 H 0.8033 0.7346 0.1917 0.081 Uiso 1 1 calc R . .
C54 C 0.8629(3) 0.7941(2) 0.3180(2) 0.0727(9) Uani 1 1 d . A .
C55 C 0.8422(3) 0.7673(2) 0.3937(2) 0.0692(8) Uani 1 1 d . . .
H55 H 0.8882 0.8207 0.4449 0.083 Uiso 1 1 calc R . .
C56 C 0.7562(2) 0.6648(2) 0.39717(17) 0.0573(7) Uani 1 1 d . . .
C57 C 0.6271(3) 0.5357(2) 0.15683(16) 0.0611(7) Uani 1 1 d . . .
H57 H 0.5795 0.4613 0.1658 0.073 Uiso 1 1 calc R . .
C58 C 0.6877(3) 0.5234(3) 0.0904(2) 0.0816(10) Uani 1 1 d . . .
H58A H 0.7298 0.5941 0.0768 0.122 Uiso 1 1 calc R . .
H58B H 0.6322 0.4689 0.0395 0.122 Uiso 1 1 calc R . .
H58C H 0.7396 0.4993 0.1125 0.122 Uiso 1 1 calc R . .
C59 C 0.5487(3) 0.5771(3) 0.1231(2) 0.0839(10) Uani 1 1 d . . .
H59A H 0.5119 0.5875 0.1662 0.126 Uiso 1 1 calc R . .
H59B H 0.4915 0.5231 0.0727 0.126 Uiso 1 1 calc R . .
H59C H 0.5925 0.6471 0.1089 0.126 Uiso 1 1 calc R . .
C60 C 0.9602(4) 0.9064(3) 0.3164(3) 0.0960(12) Uani 1 1 d D . .
H60 H 0.9589 0.9081 0.2563 0.115 Uiso 0.690(14) 1 calc PR A 1
H60A H 0.9236 0.9170 0.2642 0.115 Uiso 0.310(14) 1 calc PR A 2
C61 C 1.0743(5) 0.9210(6) 0.3600(8) 0.116(3) Uani 0.690(14) 1 d PDU A 1
H61A H 1.0777 0.8555 0.3382 0.174 Uiso 0.690(14) 1 calc PR A 1
H61B H 1.0827 0.9317 0.4208 0.174 Uiso 0.690(14) 1 calc PR A 1
H61C H 1.1352 0.9852 0.3488 0.174 Uiso 0.690(14) 1 calc PR A 1
C62 C 0.9454(8) 1.0002(5) 0.3566(6) 0.081(2) Uani 0.690(14) 1 d PDU A 1
H62A H 0.9460 1.0000 0.4156 0.122 Uiso 0.690(14) 1 calc PR A 1
H62B H 0.8737 0.9906 0.3264 0.122 Uiso 0.690(14) 1 calc PR A 1
H62C H 1.0072 1.0702 0.3535 0.122 Uiso 0.690(14) 1 calc PR A 1
C61A C 1.0502(13) 0.8968(13) 0.2870(15) 0.112(6) Uani 0.310(14) 1 d PDU A 2
H61D H 1.1094 0.9695 0.2859 0.168 Uiso 0.310(14) 1 calc PR A 2
H61E H 1.0190 0.8485 0.2302 0.168 Uiso 0.310(14) 1 calc PR A 2
H61F H 1.0820 0.8659 0.3252 0.168 Uiso 0.310(14) 1 calc PR A 2
C62A C 0.978(2) 1.0020(18) 0.3771(16) 0.122(10) Uani 0.310(14) 1 d PDU A 2
H62D H 1.0197 1.0075 0.4325 0.183 Uiso 0.310(14) 1 calc PR A 2
H62E H 0.9046 0.9934 0.3806 0.183 Uiso 0.310(14) 1 calc PR A 2
H62F H 1.0202 1.0687 0.3585 0.183 Uiso 0.310(14) 1 calc PR A 2
C63 C 0.7340(3) 0.6503(2) 0.48393(17) 0.0638(8) Uani 1 1 d . . .
H63 H 0.6724 0.5731 0.4757 0.077 Uiso 1 1 calc R . .
C64 C 0.8356(3) 0.6676(3) 0.5496(2) 0.0794(9) Uani 1 1 d . . .
H64A H 0.8536 0.6106 0.5319 0.119 Uiso 1 1 calc R . .
H64B H 0.8176 0.6634 0.6041 0.119 Uiso 1 1 calc R . .
H64C H 0.9003 0.7399 0.5547 0.119 Uiso 1 1 calc R . .
C65 C 0.6915(3) 0.7258(3) 0.5169(2) 0.0778(9) Uani 1 1 d . . .
H65A H 0.6703 0.7103 0.5690 0.117 Uiso 1 1 calc R . .
H65B H 0.6259 0.7129 0.4747 0.117 Uiso 1 1 calc R . .
H65C H 0.7512 0.8025 0.5281 0.117 Uiso 1 1 calc R . .
C71 C 0.3987(2) 0.4660(2) 0.29356(18) 0.0574(7) Uani 1 1 d . . .
C72 C 0.3294(3) 0.4839(3) 0.2318(2) 0.0743(9) Uani 1 1 d . . .
H72 H 0.3148 0.4517 0.1740 0.089 Uiso 1 1 calc R . .
C73 C 0.2826(3) 0.5477(3) 0.2545(3) 0.0909(11) Uani 1 1 d . . .
H73 H 0.2373 0.5593 0.2123 0.109 Uiso 1 1 calc R . .
C74 C 0.3023(3) 0.5948(3) 0.3396(3) 0.0944(12) Uani 1 1 d . . .
H74 H 0.2696 0.6375 0.3553 0.113 Uiso 1 1 calc R . .
C75 C 0.3691(3) 0.5788(3) 0.4000(3) 0.0835(10) Uani 1 1 d . . .
H75 H 0.3831 0.6111 0.4577 0.100 Uiso 1 1 calc R . .
C76 C 0.4168(3) 0.5154(2) 0.3774(2) 0.0688(8) Uani 1 1 d . . .
H76 H 0.4629 0.5055 0.4203 0.083 Uiso 1 1 calc R . .
C81 C 0.8191(2) 0.4398(2) 0.29255(17) 0.0555(7) Uani 1 1 d . . .
C82 C 0.8902(3) 0.4968(2) 0.2439(2) 0.0646(7) Uani 1 1 d . . .
H82 H 0.8646 0.4733 0.1843 0.078 Uiso 1 1 calc R . .
C83 C 0.9984(3) 0.5878(3) 0.2815(3) 0.0799(10) Uani 1 1 d . . .
H83 H 1.0448 0.6257 0.2476 0.096 Uiso 1 1 calc R . .
C84 C 1.0366(3) 0.6215(3) 0.3684(3) 0.0864(11) Uani 1 1 d . . .
H84 H 1.1103 0.6815 0.3943 0.104 Uiso 1 1 calc R . .
C85 C 0.9681(3) 0.5683(3) 0.4172(2) 0.0790(9) Uani 1 1 d . . .
H85 H 0.9946 0.5929 0.4767 0.095 Uiso 1 1 calc R . .
C86 C 0.8593(3) 0.4780(2) 0.38052(19) 0.0655(8) Uani 1 1 d . . .
H86 H 0.8128 0.4427 0.4153 0.079 Uiso 1 1 calc R . .
B1 B 0.4723(3) 0.2351(3) 0.21128(19) 0.0532(7) Uani 1 1 d . . .


_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 C6 1.824(3) . ?
P1 C21 1.832(3) . ?
P1 C1 1.833(3) . ?
P1 C11 1.839(3) . ?
P2 C5 1.821(3) . ?
P2 C4 1.829(3) . ?
P2 C51 1.845(3) . ?
C1 C2 1.528(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 B1 1.623(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.361(4) . ?
C3 C41 1.485(4) . ?
C3 B1 1.624(4) . ?
C4 C71 1.478(4) . ?
C5 C6 1.364(4) . ?
C5 B1 1.659(4) . ?
C6 C81 1.509(4) . ?
C11 C16 1.416(4) . ?
C11 C12 1.422(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.504(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.392(5) . ?
C14 C18 1.505(5) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.502(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.407(4) . ?
C21 C22 1.419(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.505(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(5) . ?
C24 C28 1.508(5) . ?
C25 C26 1.405(4) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C36 1.385(4) . ?
C31 C32 1.393(4) . ?
C31 B1 1.676(4) . ?
F32 C32 1.354(4) . ?
C32 C33 1.377(5) . ?
F33 C33 1.349(4) . ?
C33 C34 1.370(5) . ?
F34 C34 1.343(4) . ?
C34 C35 1.366(5) . ?
F35 C35 1.341(4) . ?
C35 C36 1.376(4) . ?
F36 C36 1.354(3) . ?
C41 C46 1.384(4) . ?
C41 C42 1.394(4) . ?
F42 C42 1.342(3) . ?
C42 C43 1.372(4) . ?
F43 C43 1.348(3) . ?
C43 C44 1.363(5) . ?
F44 C44 1.339(4) . ?
C44 C45 1.379(5) . ?
F45 C45 1.338(3) . ?
C45 C46 1.377(4) . ?
F46 C46 1.345(3) . ?
C51 C56 1.413(4) . ?
C51 C52 1.417(4) . ?
C52 C53 1.390(4) . ?
C52 C57 1.515(4) . ?
C53 C54 1.375(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.384(4) . ?
C54 C60 1.528(4) . ?
C55 C56 1.391(4) . ?
C55 H55 0.9400 . ?
C56 C63 1.528(4) . ?
C57 C59 1.518(5) . ?
C57 C58 1.519(4) . ?
C57 H57 0.9900 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 C62A 1.455(14) . ?
C60 C61A 1.463(12) . ?
C60 C62 1.512(7) . ?
C60 C61 1.526(8) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A H61E 0.9700 . ?
C61A H61F 0.9700 . ?
C62A H62D 0.9700 . ?
C62A H62E 0.9700 . ?
C62A H62F 0.9700 . ?
C63 C64 1.518(5) . ?
C63 C65 1.519(4) . ?
C63 H63 0.9900 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C71 C76 1.383(4) . ?
C71 C72 1.411(4) . ?
C72 C73 1.378(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.389(6) . ?
C73 H73 0.9400 . ?
C74 C75 1.359(6) . ?
C74 H74 0.9400 . ?
C75 C76 1.384(5) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C81 C86 1.391(4) . ?
C81 C82 1.393(4) . ?
C82 C83 1.393(4) . ?
C82 H82 0.9400 . ?
C83 C84 1.372(5) . ?
C83 H83 0.9400 . ?
C84 C85 1.358(5) . ?
C84 H84 0.9400 . ?
C85 C86 1.394(4) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?

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
C6 P1 C21 108.93(12) . . ?
C6 P1 C1 107.50(13) . . ?
C21 P1 C1 112.65(13) . . ?
C6 P1 C11 118.16(12) . . ?
C21 P1 C11 109.56(13) . . ?
C1 P1 C11 99.86(13) . . ?
C5 P2 C4 93.78(12) . . ?
C5 P2 C51 112.65(12) . . ?
C4 P2 C51 108.49(12) . . ?
C2 C1 P1 114.88(19) . . ?
C2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 B1 111.2(2) . . ?
C1 C2 H2A 109.4 . . ?
B1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
B1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C41 123.0(3) . . ?
C4 C3 B1 116.8(2) . . ?
C41 C3 B1 120.1(2) . . ?
C3 C4 C71 127.6(3) . . ?
C3 C4 P2 113.1(2) . . ?
C71 C4 P2 118.9(2) . . ?
C6 C5 B1 126.8(2) . . ?
C6 C5 P2 124.9(2) . . ?
B1 C5 P2 108.27(19) . . ?
C5 C6 C81 124.8(2) . . ?
C5 C6 P1 117.71(19) . . ?
C81 C6 P1 117.45(19) . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 P1 124.0(2) . . ?
C12 C11 P1 116.2(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C17 116.3(3) . . ?
C11 C12 C17 125.1(3) . . ?
C14 C13 C12 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C18 121.8(3) . . ?
C15 C14 C18 121.0(3) . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C19 116.5(3) . . ?
C11 C16 C19 124.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 117.9(2) . . ?
C22 C21 P1 122.5(2) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 114.8(3) . . ?
C21 C22 C27 126.7(3) . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C28 122.6(4) . . ?
C23 C24 C28 119.5(3) . . ?
C24 C25 C26 122.6(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 118.5(3) . . ?
C25 C26 C29 116.5(3) . . ?
C21 C26 C29 125.0(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 111.7(3) . . ?
C36 C31 B1 123.1(2) . . ?
C32 C31 B1 125.3(3) . . ?
F32 C32 C33 114.5(3) . . ?
F32 C32 C31 121.0(3) . . ?
C33 C32 C31 124.5(3) . . ?
F33 C33 C34 119.2(3) . . ?
F33 C33 C32 120.7(3) . . ?
C34 C33 C32 120.1(3) . . ?
F34 C34 C35 120.7(3) . . ?
F34 C34 C33 120.8(3) . . ?
C35 C34 C33 118.5(3) . . ?
F35 C35 C34 119.8(3) . . ?
F35 C35 C36 121.1(3) . . ?
C34 C35 C36 119.1(3) . . ?
F36 C36 C35 114.7(2) . . ?
F36 C36 C31 119.4(2) . . ?
C35 C36 C31 125.9(3) . . ?
C46 C41 C42 115.1(3) . . ?
C46 C41 C3 123.7(2) . . ?
C42 C41 C3 121.1(2) . . ?
F42 C42 C43 117.7(3) . . ?
F42 C42 C41 119.5(3) . . ?
C43 C42 C41 122.7(3) . . ?
F43 C43 C44 119.5(3) . . ?
F43 C43 C42 120.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
F44 C44 C43 120.9(3) . . ?
F44 C44 C45 120.0(3) . . ?
C43 C44 C45 119.0(3) . . ?
F45 C45 C46 120.9(3) . . ?
F45 C45 C44 119.4(3) . . ?
C46 C45 C44 119.8(3) . . ?
F46 C46 C45 117.6(3) . . ?
F46 C46 C41 119.4(3) . . ?
C45 C46 C41 122.9(3) . . ?
C56 C51 C52 119.2(2) . . ?
C56 C51 P2 116.16(19) . . ?
C52 C51 P2 124.5(2) . . ?
C53 C52 C51 118.8(3) . . ?
C53 C52 C57 118.2(2) . . ?
C51 C52 C57 122.9(2) . . ?
C54 C53 C52 122.7(3) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C60 120.7(3) . . ?
C55 C54 C60 121.5(3) . . ?
C54 C55 C56 122.8(3) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C51 118.4(3) . . ?
C55 C56 C63 117.4(2) . . ?
C51 C56 C63 124.0(2) . . ?
C52 C57 C59 109.7(3) . . ?
C52 C57 C58 114.2(3) . . ?
C59 C57 C58 109.3(2) . . ?
C52 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62A C60 C61A 124.8(13) . . ?
C62A C60 C62 19.3(14) . . ?
C61A C60 C62 136.0(8) . . ?
C62A C60 C54 115.9(12) . . ?
C61A C60 C54 112.2(7) . . ?
C62 C60 C54 111.2(4) . . ?
C62A C60 C61 92.4(12) . . ?
C61A C60 C61 45.2(8) . . ?
C62 C60 C61 111.0(6) . . ?
C54 C60 C61 110.6(4) . . ?
C62A C60 H60 120.5 . . ?
C61A C60 H60 64.6 . . ?
C62 C60 H60 108.0 . . ?
C54 C60 H60 108.0 . . ?
C61 C60 H60 108.0 . . ?
C62A C60 H60A 98.9 . . ?
C61A C60 H60A 98.9 . . ?
C62 C60 H60A 81.3 . . ?
C54 C60 H60A 98.9 . . ?
C61 C60 H60A 139.8 . . ?
H60 C60 H60A 34.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
C60 C61A H61D 109.5 . . ?
C60 C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C60 C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C60 C62A H62D 109.5 . . ?
C60 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C60 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C64 C63 C65 110.5(3) . . ?
C64 C63 C56 113.9(3) . . ?
C65 C63 C56 110.4(2) . . ?
C64 C63 H63 107.2 . . ?
C65 C63 H63 107.2 . . ?
C56 C63 H63 107.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C76 C71 C72 116.6(3) . . ?
C76 C71 C4 120.8(3) . . ?
C72 C71 C4 122.5(3) . . ?
C73 C72 C71 121.3(3) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 120.1(4) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 119.5(4) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.5(4) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C71 C76 C75 121.9(3) . . ?
C71 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C86 C81 C82 117.6(3) . . ?
C86 C81 C6 120.4(3) . . ?
C82 C81 C6 122.0(2) . . ?
C83 C82 C81 121.5(3) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 C82 119.4(3) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 121.1(3) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C85 120.2(3) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C2 B1 C3 113.4(2) . . ?
C2 B1 C5 104.9(2) . . ?
C3 B1 C5 103.2(2) . . ?
C2 B1 C31 111.8(2) . . ?
C3 B1 C31 108.6(2) . . ?
C5 B1 C31 114.7(2) . . ?

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
C6 P1 C1 C2 7.5(2) . . . . ?
C21 P1 C1 C2 -112.5(2) . . . . ?
C11 P1 C1 C2 131.3(2) . . . . ?
P1 C1 C2 B1 -53.3(3) . . . . ?
C41 C3 C4 C71 3.9(4) . . . . ?
B1 C3 C4 C71 -174.1(2) . . . . ?
C41 C3 C4 P2 176.08(19) . . . . ?
B1 C3 C4 P2 -1.9(3) . . . . ?
C5 P2 C4 C3 13.9(2) . . . . ?
C51 P2 C4 C3 129.27(19) . . . . ?
C5 P2 C4 C71 -173.2(2) . . . . ?
C51 P2 C4 C71 -57.8(2) . . . . ?
C4 P2 C5 C6 157.6(2) . . . . ?
C51 P2 C5 C6 45.7(3) . . . . ?
C4 P2 C5 B1 -20.48(18) . . . . ?
C51 P2 C5 B1 -132.32(17) . . . . ?
B1 C5 C6 C81 172.7(2) . . . . ?
P2 C5 C6 C81 -4.9(4) . . . . ?
B1 C5 C6 P1 -7.1(3) . . . . ?
P2 C5 C6 P1 175.22(13) . . . . ?
C21 P1 C6 C5 145.3(2) . . . . ?
C1 P1 C6 C5 23.0(2) . . . . ?
C11 P1 C6 C5 -88.8(2) . . . . ?
C21 P1 C6 C81 -34.5(2) . . . . ?
C1 P1 C6 C81 -156.9(2) . . . . ?
C11 P1 C6 C81 91.3(2) . . . . ?
C6 P1 C11 C16 5.9(3) . . . . ?
C21 P1 C11 C16 131.4(3) . . . . ?
C1 P1 C11 C16 -110.2(3) . . . . ?
C6 P1 C11 C12 174.7(2) . . . . ?
C21 P1 C11 C12 -59.8(3) . . . . ?
C1 P1 C11 C12 58.6(2) . . . . ?
C16 C11 C12 C13 6.5(4) . . . . ?
P1 C11 C12 C13 -162.9(2) . . . . ?
C16 C11 C12 C17 -171.8(3) . . . . ?
P1 C11 C12 C17 18.8(4) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C17 C12 C13 C14 178.1(3) . . . . ?
C12 C13 C14 C15 -4.9(5) . . . . ?
C12 C13 C14 C18 176.8(4) . . . . ?
C13 C14 C15 C16 4.1(5) . . . . ?
C18 C14 C15 C16 -177.6(4) . . . . ?
C14 C15 C16 C11 1.9(5) . . . . ?
C14 C15 C16 C19 -175.4(3) . . . . ?
C12 C11 C16 C15 -7.3(4) . . . . ?
P1 C11 C16 C15 161.3(2) . . . . ?
C12 C11 C16 C19 169.9(3) . . . . ?
P1 C11 C16 C19 -21.6(4) . . . . ?
C6 P1 C21 C26 83.3(2) . . . . ?
C1 P1 C21 C26 -157.5(2) . . . . ?
C11 P1 C21 C26 -47.3(2) . . . . ?
C6 P1 C21 C22 -93.0(2) . . . . ?
C1 P1 C21 C22 26.2(3) . . . . ?
C11 P1 C21 C22 136.3(2) . . . . ?
C26 C21 C22 C23 1.8(4) . . . . ?
P1 C21 C22 C23 178.1(2) . . . . ?
C26 C21 C22 C27 -177.7(3) . . . . ?
P1 C21 C22 C27 -1.4(4) . . . . ?
C21 C22 C23 C24 -1.5(5) . . . . ?
C27 C22 C23 C24 178.0(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C22 C23 C24 C28 -178.7(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C28 C24 C25 C26 179.3(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C24 C25 C26 C29 -177.4(3) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
P1 C21 C26 C25 -177.7(2) . . . . ?
C22 C21 C26 C29 176.3(3) . . . . ?
P1 C21 C26 C29 -0.1(4) . . . . ?
C36 C31 C32 F32 176.5(3) . . . . ?
B1 C31 C32 F32 -2.6(5) . . . . ?
C36 C31 C32 C33 -3.6(5) . . . . ?
B1 C31 C32 C33 177.3(3) . . . . ?
F32 C32 C33 F33 1.3(5) . . . . ?
C31 C32 C33 F33 -178.7(3) . . . . ?
F32 C32 C33 C34 -178.6(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
F33 C33 C34 F34 0.0(6) . . . . ?
C32 C33 C34 F34 179.9(3) . . . . ?
F33 C33 C34 C35 -178.4(3) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
F34 C34 C35 F35 0.3(6) . . . . ?
C33 C34 C35 F35 178.8(3) . . . . ?
F34 C34 C35 C36 179.7(3) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
F35 C35 C36 F36 -1.8(5) . . . . ?
C34 C35 C36 F36 178.8(3) . . . . ?
F35 C35 C36 C31 178.7(3) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C32 C31 C36 F36 -176.3(3) . . . . ?
B1 C31 C36 F36 2.8(4) . . . . ?
C32 C31 C36 C35 3.3(5) . . . . ?
B1 C31 C36 C35 -177.6(3) . . . . ?
C4 C3 C41 C46 -80.0(4) . . . . ?
B1 C3 C41 C46 97.9(3) . . . . ?
C4 C3 C41 C42 103.6(3) . . . . ?
B1 C3 C41 C42 -78.5(3) . . . . ?
C46 C41 C42 F42 178.2(3) . . . . ?
C3 C41 C42 F42 -5.1(4) . . . . ?
C46 C41 C42 C43 1.0(4) . . . . ?
C3 C41 C42 C43 177.7(3) . . . . ?
F42 C42 C43 F43 3.5(4) . . . . ?
C41 C42 C43 F43 -179.2(3) . . . . ?
F42 C42 C43 C44 -176.1(3) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
F43 C43 C44 F44 -0.8(5) . . . . ?
C42 C43 C44 F44 178.9(3) . . . . ?
F43 C43 C44 C45 178.0(3) . . . . ?
C42 C43 C44 C45 -2.3(5) . . . . ?
F44 C44 C45 F45 -0.5(5) . . . . ?
C43 C44 C45 F45 -179.4(3) . . . . ?
F44 C44 C45 C46 -179.8(3) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
F45 C45 C46 F46 0.2(4) . . . . ?
C44 C45 C46 F46 179.5(3) . . . . ?
F45 C45 C46 C41 -178.4(3) . . . . ?
C44 C45 C46 C41 0.9(5) . . . . ?
C42 C41 C46 F46 179.4(2) . . . . ?
C3 C41 C46 F46 2.9(4) . . . . ?
C42 C41 C46 C45 -2.0(4) . . . . ?
C3 C41 C46 C45 -178.6(3) . . . . ?
C5 P2 C51 C56 -133.2(2) . . . . ?
C4 P2 C51 C56 124.4(2) . . . . ?
C5 P2 C51 C52 43.1(3) . . . . ?
C4 P2 C51 C52 -59.3(3) . . . . ?
C56 C51 C52 C53 5.4(4) . . . . ?
P2 C51 C52 C53 -170.7(2) . . . . ?
C56 C51 C52 C57 -169.8(3) . . . . ?
P2 C51 C52 C57 14.0(4) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C57 C52 C53 C54 174.7(3) . . . . ?
C52 C53 C54 C55 -2.9(5) . . . . ?
C52 C53 C54 C60 177.3(3) . . . . ?
C53 C54 C55 C56 1.9(5) . . . . ?
C60 C54 C55 C56 -178.3(3) . . . . ?
C54 C55 C56 C51 2.7(5) . . . . ?
C54 C55 C56 C63 -173.4(3) . . . . ?
C52 C51 C56 C55 -6.3(4) . . . . ?
P2 C51 C56 C55 170.2(2) . . . . ?
C52 C51 C56 C63 169.5(3) . . . . ?
P2 C51 C56 C63 -14.0(4) . . . . ?
C53 C52 C57 C59 -72.2(4) . . . . ?
C51 C52 C57 C59 103.1(3) . . . . ?
C53 C52 C57 C58 50.9(4) . . . . ?
C51 C52 C57 C58 -133.8(3) . . . . ?
C53 C54 C60 C62A 139.1(14) . . . . ?
C55 C54 C60 C62A -40.7(15) . . . . ?
C53 C54 C60 C61A -68.8(11) . . . . ?
C55 C54 C60 C61A 111.4(11) . . . . ?
C53 C54 C60 C62 118.6(6) . . . . ?
C55 C54 C60 C62 -61.2(7) . . . . ?
C53 C54 C60 C61 -117.6(6) . . . . ?
C55 C54 C60 C61 62.6(6) . . . . ?
C55 C56 C63 C64 -60.1(4) . . . . ?
C51 C56 C63 C64 124.1(3) . . . . ?
C55 C56 C63 C65 64.9(4) . . . . ?
C51 C56 C63 C65 -111.0(3) . . . . ?
C3 C4 C71 C76 133.0(3) . . . . ?
P2 C4 C71 C76 -38.9(3) . . . . ?
C3 C4 C71 C72 -46.8(4) . . . . ?
P2 C4 C71 C72 141.4(2) . . . . ?
C76 C71 C72 C73 0.1(5) . . . . ?
C4 C71 C72 C73 179.9(3) . . . . ?
C71 C72 C73 C74 -0.7(6) . . . . ?
C72 C73 C74 C75 0.9(6) . . . . ?
C73 C74 C75 C76 -0.5(6) . . . . ?
C72 C71 C76 C75 0.3(4) . . . . ?
C4 C71 C76 C75 -179.5(3) . . . . ?
C74 C75 C76 C71 -0.1(5) . . . . ?
C5 C6 C81 C86 61.2(4) . . . . ?
P1 C6 C81 C86 -119.0(3) . . . . ?
C5 C6 C81 C82 -118.1(3) . . . . ?
P1 C6 C81 C82 61.7(3) . . . . ?
C86 C81 C82 C83 0.9(4) . . . . ?
C6 C81 C82 C83 -179.8(3) . . . . ?
C81 C82 C83 C84 0.8(5) . . . . ?
C82 C83 C84 C85 -1.8(6) . . . . ?
C83 C84 C85 C86 1.1(6) . . . . ?
C82 C81 C86 C85 -1.6(4) . . . . ?
C6 C81 C86 C85 179.1(3) . . . . ?
C84 C85 C86 C81 0.6(5) . . . . ?
C1 C2 B1 C3 -179.9(2) . . . . ?
C1 C2 B1 C5 68.2(3) . . . . ?
C1 C2 B1 C31 -56.6(3) . . . . ?
C4 C3 B1 C2 -125.6(3) . . . . ?
C41 C3 B1 C2 56.4(3) . . . . ?
C4 C3 B1 C5 -12.6(3) . . . . ?
C41 C3 B1 C5 169.3(2) . . . . ?
C4 C3 B1 C31 109.5(3) . . . . ?
C41 C3 B1 C31 -68.5(3) . . . . ?
C6 C5 B1 C2 -37.7(3) . . . . ?
P2 C5 B1 C2 140.23(19) . . . . ?
C6 C5 B1 C3 -156.8(2) . . . . ?
P2 C5 B1 C3 21.2(2) . . . . ?
C6 C5 B1 C31 85.3(3) . . . . ?
P2 C5 B1 C31 -96.7(2) . . . . ?
C36 C31 B1 C2 154.8(3) . . . . ?
C32 C31 B1 C2 -26.2(4) . . . . ?
C36 C31 B1 C3 -79.3(3) . . . . ?
C32 C31 B1 C3 99.7(3) . . . . ?
C36 C31 B1 C5 35.6(4) . . . . ?
C32 C31 B1 C5 -145.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        67.40
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_erk7601
_database_code_depnum_ccdc_archive 'CCDC 1416707'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H65 B Cl4 F10 P2'
_chemical_formula_weight         1322.78

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'
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'

_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                   11.1621(3)
_cell_length_b                   15.9872(4)
_cell_length_c                   19.7607(6)
_cell_angle_alpha                93.009(2)
_cell_angle_beta                 96.384(2)
_cell_angle_gamma                109.293(2)
_cell_volume                     3292.64(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    10989
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_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            49077
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         67.48
_reflns_number_total             11528
_reflns_number_gt                8811
_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 hydrogen at P2 atom was refined freely.
 One disordered over two positions dichloromethane molecule and one tBu 
 group were found in the asymmetrical unit. Several restraints (SADI, SAME,
 ISOR and SIMU) were used in order to improve refinement stability.
;

_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)+(0.0632P)²+2.1804P] 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         11528
_refine_ls_number_parameters     862
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.122
_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
P1 P 0.24791(7) 0.47238(4) 0.21179(4) 0.03727(17) Uani 1 1 d . . .
P2 P 0.15548(7) 0.84167(5) 0.21230(4) 0.04385(19) Uani 1 1 d . . .
H01 H 0.276(3) 0.8841(18) 0.2406(14) 0.041(7) Uiso 1 1 d . . .
B1 B 0.4365(3) 0.7002(2) 0.35014(16) 0.0365(7) Uani 1 1 d . . .
C5 C 0.1490(3) 0.53926(17) 0.21977(13) 0.0365(6) Uani 1 1 d . . .
C4 C 0.2148(2) 0.61220(17) 0.26481(13) 0.0343(6) Uani 1 1 d . . .
C3 C 0.3365(2) 0.61073(17) 0.30259(13) 0.0347(6) Uani 1 1 d . . .
C2 C 0.3556(2) 0.53187(17) 0.28636(13) 0.0355(6) Uani 1 1 d . . .
C6 C 0.1705(3) 0.69198(18) 0.27409(14) 0.0390(6) Uani 1 1 d . . .
H6A H 0.2370 0.7396 0.3039 0.047 Uiso 1 1 calc R . .
H6B H 0.0928 0.6748 0.2963 0.047 Uiso 1 1 calc R . .
C7 C 0.1429(3) 0.7266(2) 0.20490(15) 0.0522(8) Uani 1 1 d . . .
H7A H 0.0562 0.6907 0.1834 0.063 Uiso 1 1 calc R . .
H7B H 0.2032 0.7187 0.1748 0.063 Uiso 1 1 calc R . .
C8 C 0.4663(3) 0.78235(18) 0.30293(14) 0.0378(6) Uani 1 1 d . . .
C9 C 0.4937(3) 0.84598(19) 0.27005(15) 0.0415(6) Uani 1 1 d . . .
C11 C 0.1596(3) 0.35727(18) 0.22567(15) 0.0412(6) Uani 1 1 d . . .
C12 C 0.1626(3) 0.29021(19) 0.17701(16) 0.0458(7) Uani 1 1 d . . .
C13 C 0.0941(3) 0.2016(2) 0.18470(19) 0.0544(8) Uani 1 1 d . . .
H13 H 0.0954 0.1570 0.1521 0.065 Uiso 1 1 calc R . .
C14 C 0.0248(3) 0.1768(2) 0.23824(19) 0.0563(8) Uani 1 1 d . . .
C15 C 0.0241(3) 0.2432(2) 0.28568(18) 0.0551(8) Uani 1 1 d . . .
H15 H -0.0221 0.2273 0.3228 0.066 Uiso 1 1 calc R . .
C16 C 0.0894(3) 0.33328(19) 0.28052(16) 0.0453(7) Uani 1 1 d . . .
C17 C 0.2385(4) 0.3101(2) 0.11727(18) 0.0623(9) Uani 1 1 d . . .
H17A H 0.2190 0.2560 0.0872 0.093 Uiso 1 1 calc R . .
H17B H 0.3294 0.3326 0.1342 0.093 Uiso 1 1 calc R . .
H17C H 0.2158 0.3544 0.0922 0.093 Uiso 1 1 calc R . .
C18 C -0.0484(4) 0.0804(2) 0.2451(2) 0.0767(11) Uani 1 1 d . . .
H18A H -0.0403 0.0693 0.2929 0.115 Uiso 1 1 calc R . .
H18B H -0.0139 0.0427 0.2190 0.115 Uiso 1 1 calc R . .
H18C H -0.1381 0.0672 0.2277 0.115 Uiso 1 1 calc R . .
C19 C 0.0823(3) 0.4004(2) 0.33432(17) 0.0570(8) Uani 1 1 d . . .
H19A H 0.1681 0.4397 0.3522 0.086 Uiso 1 1 calc R . .
H19B H 0.0411 0.3700 0.3711 0.086 Uiso 1 1 calc R . .
H19C H 0.0330 0.4351 0.3144 0.086 Uiso 1 1 calc R . .
C31 C 0.0249(3) 0.51793(17) 0.17572(14) 0.0390(6) Uani 1 1 d . . .
C32 C 0.0100(3) 0.4840(2) 0.10769(15) 0.0487(7) Uani 1 1 d . . .
H32 H 0.0796 0.4744 0.0900 0.058 Uiso 1 1 calc R . .
C33 C -0.1054(3) 0.4641(2) 0.06589(17) 0.0615(9) Uani 1 1 d . . .
H33 H -0.1140 0.4402 0.0204 0.074 Uiso 1 1 calc R . .
C34 C -0.2081(3) 0.4791(2) 0.09046(18) 0.0611(9) Uani 1 1 d . . .
H34 H -0.2857 0.4672 0.0616 0.073 Uiso 1 1 calc R . .
C35 C -0.1959(3) 0.5114(2) 0.15741(18) 0.0582(8) Uani 1 1 d . . .
H35 H -0.2656 0.5218 0.1744 0.070 Uiso 1 1 calc R . .
C36 C -0.0812(3) 0.5290(2) 0.20032(16) 0.0485(7) Uani 1 1 d . . .
H36 H -0.0754 0.5487 0.2466 0.058 Uiso 1 1 calc R . .
C21 C 0.4546(3) 0.49636(17) 0.31461(14) 0.0381(6) Uani 1 1 d . . .
C22 C 0.5264(3) 0.46523(19) 0.27266(16) 0.0472(7) Uani 1 1 d . . .
H22 H 0.5108 0.4664 0.2250 0.057 Uiso 1 1 calc R . .
C23 C 0.6200(3) 0.4327(2) 0.2995(2) 0.0604(9) Uani 1 1 d . . .
H23 H 0.6676 0.4125 0.2702 0.073 Uiso 1 1 calc R . .
C24 C 0.6435(4) 0.4298(2) 0.3688(2) 0.0654(10) Uani 1 1 d . . .
H24 H 0.7086 0.4092 0.3873 0.078 Uiso 1 1 calc R . .
C25 C 0.5712(3) 0.4573(2) 0.41090(18) 0.0610(9) Uani 1 1 d . . .
H25 H 0.5861 0.4543 0.4583 0.073 Uiso 1 1 calc R . .
C26 C 0.4769(3) 0.48946(19) 0.38453(16) 0.0476(7) Uani 1 1 d . . .
H26 H 0.4272 0.5069 0.4141 0.057 Uiso 1 1 calc R . .
C41 C 0.1451(3) 0.8892(2) 0.13177(15) 0.0458(7) Uani 1 1 d . . .
C42 C 0.0928(3) 0.8405(2) 0.06674(16) 0.0538(8) Uani 1 1 d . . .
C43 C 0.0994(3) 0.8884(3) 0.00988(17) 0.0599(9) Uani 1 1 d . . .
H43 H 0.0641 0.8570 -0.0333 0.072 Uiso 1 1 calc R . .
C44 C 0.1552(3) 0.9798(3) 0.01338(17) 0.0584(9) Uani 1 1 d . . .
C45 C 0.2040(3) 1.0250(2) 0.07724(17) 0.0536(8) Uani 1 1 d . . .
H45 H 0.2413 1.0873 0.0806 0.064 Uiso 1 1 calc R . .
C46 C 0.2004(3) 0.9825(2) 0.13658(16) 0.0464(7) Uani 1 1 d . . .
C47 C 0.0310(4) 0.7407(2) 0.05471(19) 0.0757(11) Uani 1 1 d . . .
H47A H -0.0060 0.7242 0.0071 0.114 Uiso 1 1 calc R . .
H47B H -0.0357 0.7209 0.0837 0.114 Uiso 1 1 calc R . .
H47C H 0.0951 0.7130 0.0656 0.114 Uiso 1 1 calc R . .
C48 C 0.1637(4) 1.0274(3) -0.0506(2) 0.0789(12) Uani 1 1 d . . .
H48A H 0.2065 1.0908 -0.0386 0.118 Uiso 1 1 calc R . .
H48B H 0.0781 1.0168 -0.0740 0.118 Uiso 1 1 calc R . .
H48C H 0.2120 1.0052 -0.0805 0.118 Uiso 1 1 calc R . .
C49 C 0.2606(3) 1.0388(2) 0.20318(16) 0.0510(7) Uani 1 1 d . . .
H49A H 0.3387 1.0280 0.2199 0.077 Uiso 1 1 calc R . .
H49B H 0.2012 1.0235 0.2366 0.077 Uiso 1 1 calc R . .
H49C H 0.2806 1.1012 0.1959 0.077 Uiso 1 1 calc R . .
C51 C 0.0586(3) 0.86723(18) 0.27237(15) 0.0421(6) Uani 1 1 d . . .
C52 C -0.0728(3) 0.85147(19) 0.25270(16) 0.0471(7) Uani 1 1 d . . .
C53 C -0.1422(3) 0.8742(2) 0.30007(19) 0.0556(8) Uani 1 1 d . . .
H53 H -0.2294 0.8652 0.2869 0.067 Uiso 1 1 calc R . .
C54 C -0.0876(3) 0.9096(2) 0.36582(19) 0.0581(8) Uani 1 1 d . . .
C55 C 0.0415(3) 0.9231(2) 0.38384(17) 0.0557(8) Uani 1 1 d . . .
H55 H 0.0792 0.9465 0.4288 0.067 Uiso 1 1 calc R . .
C56 C 0.1176(3) 0.90395(19) 0.33879(15) 0.0475(7) Uani 1 1 d . . .
C57 C -0.1410(3) 0.8096(2) 0.18305(18) 0.0627(9) Uani 1 1 d . . .
H57A H -0.0988 0.8445 0.1484 0.094 Uiso 1 1 calc R . .
H57B H -0.2293 0.8077 0.1793 0.094 Uiso 1 1 calc R . .
H57C H -0.1390 0.7495 0.1765 0.094 Uiso 1 1 calc R . .
C58 C -0.1651(4) 0.9346(3) 0.4160(3) 0.0902(14) Uani 1 1 d . . .
H58A H -0.1494 0.9981 0.4178 0.135 Uiso 1 1 calc R . .
H58B H -0.1403 0.9193 0.4610 0.135 Uiso 1 1 calc R . .
H58C H -0.2555 0.9025 0.4016 0.135 Uiso 1 1 calc R . .
C59 C 0.2583(3) 0.9269(2) 0.36385(17) 0.0598(9) Uani 1 1 d . . .
H59A H 0.2837 0.8753 0.3548 0.090 Uiso 1 1 calc R . .
H59B H 0.2742 0.9444 0.4127 0.090 Uiso 1 1 calc R . .
H59C H 0.3077 0.9756 0.3402 0.090 Uiso 1 1 calc R . .
C61 C 0.3757(3) 0.72841(18) 0.41754(14) 0.0393(6) Uani 1 1 d . . .
F62 F 0.53333(19) 0.87218(12) 0.43532(10) 0.0652(5) Uani 1 1 d . . .
C62 C 0.4281(3) 0.8117(2) 0.45378(15) 0.0483(7) Uani 1 1 d . . .
F63 F 0.4400(3) 0.92141(15) 0.54222(11) 0.0916(8) Uani 1 1 d . . .
C63 C 0.3826(4) 0.8388(2) 0.51006(17) 0.0601(9) Uani 1 1 d . . .
F64 F 0.2350(3) 0.80572(18) 0.58928(11) 0.0897(7) Uani 1 1 d . . .
C64 C 0.2799(4) 0.7812(3) 0.53389(16) 0.0598(9) Uani 1 1 d . . .
F65 F 0.12562(19) 0.63794(16) 0.52546(10) 0.0735(6) Uani 1 1 d . . .
C65 C 0.2242(3) 0.6969(2) 0.50163(15) 0.0532(8) Uani 1 1 d . . .
F66 F 0.21348(19) 0.58790(12) 0.41768(9) 0.0658(5) Uani 1 1 d . . .
C66 C 0.2727(3) 0.6727(2) 0.44504(14) 0.0451(7) Uani 1 1 d . . .
C71 C 0.5776(2) 0.69065(17) 0.37465(14) 0.0371(6) Uani 1 1 d . . .
F72 F 0.56502(19) 0.69173(14) 0.49391(9) 0.0639(5) Uani 1 1 d . . .
C72 C 0.6316(3) 0.6894(2) 0.44099(15) 0.0457(7) Uani 1 1 d . . .
F73 F 0.7914(2) 0.67590(18) 0.52474(11) 0.0896(7) Uani 1 1 d . . .
C73 C 0.7492(3) 0.6801(2) 0.45880(17) 0.0577(8) Uani 1 1 d . . .
F74 F 0.9356(2) 0.66196(18) 0.42425(13) 0.0900(7) Uani 1 1 d . . .
C74 C 0.8213(3) 0.6714(2) 0.40882(19) 0.0574(8) Uani 1 1 d . . .
F75 F 0.84113(18) 0.66144(13) 0.29183(10) 0.0631(5) Uani 1 1 d . . .
C75 C 0.7727(3) 0.67154(19) 0.34215(16) 0.0467(7) Uani 1 1 d . . .
F76 F 0.61553(16) 0.67961(11) 0.25913(8) 0.0477(4) Uani 1 1 d . . .
C76 C 0.6557(3) 0.68161(18) 0.32687(14) 0.0397(6) Uani 1 1 d . . .
C81 C 0.5298(3) 0.92663(18) 0.23603(15) 0.0408(6) Uani 1 1 d . . .
C82 C 0.5068(3) 0.9261(2) 0.16530(16) 0.0528(8) Uani 1 1 d . . .
H82 H 0.4681 0.8715 0.1383 0.063 Uiso 1 1 calc R . .
C83 C 0.5398(3) 1.0042(2) 0.13389(18) 0.0608(9) Uani 1 1 d . . .
H83 H 0.5228 1.0013 0.0860 0.073 Uiso 1 1 calc R . .
C84 C 0.5971(3) 1.0869(2) 0.17087(19) 0.0570(9) Uani 1 1 d . A .
C85 C 0.6201(3) 1.0873(2) 0.24123(19) 0.0560(8) Uani 1 1 d . . .
H85 H 0.6595 1.1421 0.2679 0.067 Uiso 1 1 calc R . .
C86 C 0.5868(3) 1.0094(2) 0.27378(17) 0.0486(7) Uani 1 1 d . . .
H86 H 0.6028 1.0125 0.3217 0.058 Uiso 1 1 calc R . .
C87 C 0.6329(4) 1.1741(2) 0.1362(2) 0.0764(12) Uani 1 1 d D . .
C88 C 0.5914(7) 1.1479(5) 0.0506(3) 0.078(2) Uani 0.585(7) 1 d PDU A 1
H88A H 0.4998 1.1167 0.0406 0.117 Uiso 0.585(7) 1 calc PR A 1
H88B H 0.6367 1.1100 0.0346 0.117 Uiso 0.585(7) 1 calc PR A 1
H88C H 0.6139 1.2020 0.0276 0.117 Uiso 0.585(7) 1 calc PR A 1
C89 C 0.7690(6) 1.2193(5) 0.1444(5) 0.081(3) Uani 0.585(7) 1 d PDU A 1
H89A H 0.8113 1.1775 0.1326 0.122 Uiso 0.585(7) 1 calc PR A 1
H89B H 0.7989 1.2441 0.1915 0.122 Uiso 0.585(7) 1 calc PR A 1
H89C H 0.7886 1.2669 0.1145 0.122 Uiso 0.585(7) 1 calc PR A 1
C90 C 0.5491(7) 1.2254(5) 0.1518(4) 0.066(2) Uani 0.585(7) 1 d PDU A 1
H90A H 0.4604 1.1864 0.1440 0.099 Uiso 0.585(7) 1 calc PR A 1
H90B H 0.5607 1.2734 0.1223 0.099 Uiso 0.585(7) 1 calc PR A 1
H90C H 0.5713 1.2501 0.1992 0.099 Uiso 0.585(7) 1 calc PR A 1
C88A C 0.7410(10) 1.1816(7) 0.0967(6) 0.072(3) Uani 0.415(7) 1 d PDU A 2
H88D H 0.8066 1.1659 0.1241 0.108 Uiso 0.415(7) 1 calc PR A 2
H88E H 0.7767 1.2423 0.0851 0.108 Uiso 0.415(7) 1 calc PR A 2
H88F H 0.7103 1.1415 0.0551 0.108 Uiso 0.415(7) 1 calc PR A 2
C89A C 0.7165(10) 1.2598(5) 0.1985(5) 0.078(3) Uani 0.415(7) 1 d PDU A 2
H89D H 0.7908 1.2482 0.2204 0.118 Uiso 0.415(7) 1 calc PR A 2
H89E H 0.6614 1.2638 0.2323 0.118 Uiso 0.415(7) 1 calc PR A 2
H89F H 0.7441 1.3154 0.1777 0.118 Uiso 0.415(7) 1 calc PR A 2
C90A C 0.5259(9) 1.1984(8) 0.1113(7) 0.075(3) Uani 0.415(7) 1 d PDU A 2
H90D H 0.4694 1.1922 0.1460 0.112 Uiso 0.415(7) 1 calc PR A 2
H90E H 0.4799 1.1599 0.0704 0.112 Uiso 0.415(7) 1 calc PR A 2
H90F H 0.5553 1.2598 0.1004 0.112 Uiso 0.415(7) 1 calc PR A 2
C91 C 0.3286(4) 0.2294(2) 0.35314(18) 0.0629(9) Uani 1 1 d . . .
H91A H 0.3610 0.2841 0.3843 0.075 Uiso 1 1 calc R . .
H91B H 0.2841 0.2416 0.3112 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.45726(11) 0.19714(8) 0.33331(6) 0.0900(3) Uani 1 1 d . . .
Cl2 Cl 0.22179(12) 0.14569(7) 0.39147(7) 0.0918(3) Uani 1 1 d . . .
C92 C 0.4601(18) 0.6585(16) 0.1259(7) 0.081(4) Uani 0.490(19) 1 d PDU B 1
H92A H 0.4263 0.6279 0.1650 0.098 Uiso 0.490(19) 1 calc PR B 1
H92B H 0.5212 0.7174 0.1435 0.098 Uiso 0.490(19) 1 calc PR B 1
Cl3 Cl 0.3381(5) 0.6707(6) 0.0728(3) 0.0806(16) Uani 0.490(19) 1 d PDU B 1
Cl4 Cl 0.5383(13) 0.5986(10) 0.0848(3) 0.164(3) Uani 0.490(19) 1 d PDU B 1
C92A C 0.461(2) 0.646(2) 0.1148(10) 0.118(7) Uani 0.510(19) 1 d PDU B 2
H92C H 0.4128 0.5847 0.1239 0.142 Uiso 0.510(19) 1 calc PR B 2
H92D H 0.4977 0.6813 0.1587 0.142 Uiso 0.510(19) 1 calc PR B 2
Cl3A Cl 0.3617(11) 0.6903(9) 0.0689(5) 0.143(3) Uani 0.510(19) 1 d PDU B 2
Cl4A Cl 0.5792(7) 0.6454(9) 0.0668(7) 0.186(4) Uani 0.510(19) 1 d PDU 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C5 1.786(3) . ?
P1 C2 1.796(3) . ?
P1 C11 1.830(3) . ?
P2 C7 1.796(3) . ?
P2 C41 1.807(3) . ?
P2 C51 1.809(3) . ?
P2 H01 1.33(3) . ?
B1 C8 1.617(4) . ?
B1 C71 1.654(4) . ?
B1 C3 1.657(4) . ?
B1 C61 1.667(4) . ?
C5 C4 1.368(4) . ?
C5 C31 1.477(4) . ?
C4 C3 1.483(4) . ?
C4 C6 1.522(4) . ?
C3 C2 1.374(4) . ?
C2 C21 1.472(4) . ?
C6 C7 1.539(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.208(4) . ?
C9 C81 1.444(4) . ?
C11 C16 1.403(4) . ?
C11 C12 1.413(4) . ?
C12 C13 1.396(4) . ?
C12 C17 1.515(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.382(5) . ?
C14 C18 1.508(4) . ?
C15 C16 1.397(4) . ?
C15 H15 0.9400 . ?
C16 C19 1.499(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C31 C36 1.388(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.371(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C21 C26 1.393(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C41 C46 1.406(4) . ?
C41 C42 1.424(4) . ?
C42 C43 1.388(5) . ?
C42 C47 1.507(5) . ?
C43 C44 1.381(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.379(5) . ?
C44 C48 1.506(5) . ?
C45 C46 1.383(4) . ?
C45 H45 0.9400 . ?
C46 C49 1.508(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C51 C56 1.404(4) . ?
C51 C52 1.408(4) . ?
C52 C53 1.386(5) . ?
C52 C57 1.502(5) . ?
C53 C54 1.378(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.386(5) . ?
C54 C58 1.507(5) . ?
C55 C56 1.386(4) . ?
C55 H55 0.9400 . ?
C56 C59 1.509(5) . ?
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 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C61 C62 1.386(4) . ?
C61 C66 1.387(4) . ?
F62 C62 1.352(4) . ?
C62 C63 1.379(4) . ?
F63 C63 1.350(4) . ?
C63 C64 1.360(5) . ?
F64 C64 1.345(4) . ?
C64 C65 1.370(5) . ?
F65 C65 1.341(4) . ?
C65 C66 1.387(4) . ?
F66 C66 1.348(3) . ?
C71 C72 1.384(4) . ?
C71 C76 1.388(4) . ?
F72 C72 1.354(3) . ?
C72 C73 1.379(4) . ?
F73 C73 1.348(4) . ?
C73 C74 1.371(5) . ?
F74 C74 1.339(4) . ?
C74 C75 1.368(5) . ?
F75 C75 1.354(3) . ?
C75 C76 1.371(4) . ?
F76 C76 1.359(3) . ?
C81 C82 1.392(4) . ?
C81 C86 1.395(4) . ?
C82 C83 1.381(4) . ?
C82 H82 0.9400 . ?
C83 C84 1.387(5) . ?
C83 H83 0.9400 . ?
C84 C85 1.385(5) . ?
C84 C87 1.539(4) . ?
C85 C86 1.391(4) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
C87 C90A 1.419(9) . ?
C87 C89 1.437(7) . ?
C87 C90 1.479(7) . ?
C87 C88A 1.484(8) . ?
C87 C88 1.695(7) . ?
C87 C89A 1.727(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C88A H88D 0.9700 . ?
C88A H88E 0.9700 . ?
C88A H88F 0.9700 . ?
C89A H89D 0.9700 . ?
C89A H89E 0.9700 . ?
C89A H89F 0.9700 . ?
C90A H90D 0.9700 . ?
C90A H90E 0.9700 . ?
C90A H90F 0.9700 . ?
C91 Cl2 1.743(4) . ?
C91 Cl1 1.753(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 Cl3 1.695(12) . ?
C92 Cl4 1.723(13) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92A Cl3A 1.709(14) . ?
C92A Cl4A 1.712(14) . ?
C92A H92C 0.9800 . ?
C92A H92D 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
C5 P1 C2 91.55(12) . . ?
C5 P1 C11 109.85(12) . . ?
C2 P1 C11 112.11(12) . . ?
C7 P2 C41 114.75(14) . . ?
C7 P2 C51 113.46(14) . . ?
C41 P2 C51 114.50(13) . . ?
C7 P2 H01 103.9(12) . . ?
C41 P2 H01 103.5(12) . . ?
C51 P2 H01 105.0(11) . . ?
C8 B1 C71 105.0(2) . . ?
C8 B1 C3 107.8(2) . . ?
C71 B1 C3 112.6(2) . . ?
C8 B1 C61 107.7(2) . . ?
C71 B1 C61 110.3(2) . . ?
C3 B1 C61 112.9(2) . . ?
C4 C5 C31 129.9(2) . . ?
C4 C5 P1 108.57(19) . . ?
C31 C5 P1 121.09(19) . . ?
C5 C4 C3 115.6(2) . . ?
C5 C4 C6 122.9(2) . . ?
C3 C4 C6 121.4(2) . . ?
C2 C3 C4 110.9(2) . . ?
C2 C3 B1 127.9(2) . . ?
C4 C3 B1 120.9(2) . . ?
C3 C2 C21 131.0(2) . . ?
C3 C2 P1 110.38(19) . . ?
C21 C2 P1 118.23(19) . . ?
C4 C6 C7 111.1(2) . . ?
C4 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C4 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 P2 113.2(2) . . ?
C6 C7 H7A 108.9 . . ?
P2 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
P2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 B1 176.8(3) . . ?
C8 C9 C81 175.3(3) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 123.8(2) . . ?
C12 C11 P1 116.7(2) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C17 118.4(3) . . ?
C11 C12 C17 122.9(3) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C18 121.4(3) . . ?
C15 C14 C18 120.8(3) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C19 118.4(3) . . ?
C11 C16 C19 122.6(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C31 C32 117.6(3) . . ?
C36 C31 C5 121.8(3) . . ?
C32 C31 C5 120.6(3) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C26 C21 C22 117.3(3) . . ?
C26 C21 C2 121.0(2) . . ?
C22 C21 C2 121.7(3) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C46 C41 C42 119.9(3) . . ?
C46 C41 P2 114.2(2) . . ?
C42 C41 P2 125.8(2) . . ?
C43 C42 C41 117.6(3) . . ?
C43 C42 C47 117.3(3) . . ?
C41 C42 C47 125.1(3) . . ?
C44 C43 C42 123.4(3) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C45 C44 C43 117.5(3) . . ?
C45 C44 C48 121.8(4) . . ?
C43 C44 C48 120.7(3) . . ?
C44 C45 C46 122.9(3) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C41 118.8(3) . . ?
C45 C46 C49 117.9(3) . . ?
C41 C46 C49 123.3(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 C51 C52 120.8(3) . . ?
C56 C51 P2 118.5(2) . . ?
C52 C51 P2 120.7(2) . . ?
C53 C52 C51 118.5(3) . . ?
C53 C52 C57 118.8(3) . . ?
C51 C52 C57 122.7(3) . . ?
C54 C53 C52 122.2(3) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 117.9(3) . . ?
C53 C54 C58 121.0(4) . . ?
C55 C54 C58 121.1(4) . . ?
C56 C55 C54 123.2(3) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C51 117.5(3) . . ?
C55 C56 C59 117.7(3) . . ?
C51 C56 C59 124.8(3) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C66 112.6(3) . . ?
C62 C61 B1 122.1(2) . . ?
C66 C61 B1 125.3(2) . . ?
F62 C62 C63 115.5(3) . . ?
F62 C62 C61 119.7(3) . . ?
C63 C62 C61 124.7(3) . . ?
F63 C63 C64 119.7(3) . . ?
F63 C63 C62 120.6(3) . . ?
C64 C63 C62 119.7(3) . . ?
F64 C64 C63 120.7(3) . . ?
F64 C64 C65 120.1(3) . . ?
C63 C64 C65 119.1(3) . . ?
F65 C65 C64 120.3(3) . . ?
F65 C65 C66 120.4(3) . . ?
C64 C65 C66 119.3(3) . . ?
F66 C66 C65 115.0(3) . . ?
F66 C66 C61 120.5(2) . . ?
C65 C66 C61 124.5(3) . . ?
C72 C71 C76 112.3(3) . . ?
C72 C71 B1 127.0(2) . . ?
C76 C71 B1 120.7(2) . . ?
F72 C72 C73 114.7(3) . . ?
F72 C72 C71 120.3(3) . . ?
C73 C72 C71 124.8(3) . . ?
F73 C73 C74 119.7(3) . . ?
F73 C73 C72 120.5(3) . . ?
C74 C73 C72 119.7(3) . . ?
F74 C74 C75 120.4(3) . . ?
F74 C74 C73 121.3(3) . . ?
C75 C74 C73 118.3(3) . . ?
F75 C75 C74 119.3(3) . . ?
F75 C75 C76 120.7(3) . . ?
C74 C75 C76 120.0(3) . . ?
F76 C76 C75 115.3(2) . . ?
F76 C76 C71 119.8(2) . . ?
C75 C76 C71 124.9(3) . . ?
C82 C81 C86 117.1(3) . . ?
C82 C81 C9 122.3(3) . . ?
C86 C81 C9 120.5(3) . . ?
C83 C82 C81 121.4(3) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 122.0(3) . . ?
C82 C83 H83 119.0 . . ?
C84 C83 H83 119.0 . . ?
C85 C84 C83 116.6(3) . . ?
C85 C84 C87 121.2(3) . . ?
C83 C84 C87 122.2(3) . . ?
C84 C85 C86 122.2(3) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C90A C87 C89 133.5(6) . . ?
C90A C87 C90 34.4(5) . . ?
C89 C87 C90 118.7(5) . . ?
C90A C87 C88A 122.7(7) . . ?
C89 C87 C88A 42.0(5) . . ?
C90 C87 C88A 138.8(5) . . ?
C90A C87 C84 113.8(5) . . ?
C89 C87 C84 112.1(4) . . ?
C90 C87 C84 110.7(4) . . ?
C88A C87 C84 110.5(4) . . ?
C90A C87 C88 68.3(7) . . ?
C89 C87 C88 104.2(5) . . ?
C90 C87 C88 101.9(4) . . ?
C88A C87 C88 64.7(6) . . ?
C84 C87 C88 108.0(4) . . ?
C90A C87 C89A 102.8(7) . . ?
C89 C87 C89A 55.3(5) . . ?
C90 C87 C89A 71.2(5) . . ?
C88A C87 C89A 96.5(6) . . ?
C84 C87 C89A 107.6(4) . . ?
C88 C87 C89A 143.8(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C88A H88D 109.5 . . ?
C87 C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C87 C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87 C89A H89D 109.5 . . ?
C87 C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C87 C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C87 C90A H90D 109.5 . . ?
C87 C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C87 C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
Cl2 C91 Cl1 110.5(2) . . ?
Cl2 C91 H91A 109.6 . . ?
Cl1 C91 H91A 109.6 . . ?
Cl2 C91 H91B 109.6 . . ?
Cl1 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
Cl3 C92 Cl4 111.6(10) . . ?
Cl3 C92 H92A 109.3 . . ?
Cl4 C92 H92A 109.3 . . ?
Cl3 C92 H92B 109.3 . . ?
Cl4 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
Cl3A C92A Cl4A 107.2(12) . . ?
Cl3A C92A H92C 110.3 . . ?
Cl4A C92A H92C 110.3 . . ?
Cl3A C92A H92D 110.3 . . ?
Cl4A C92A H92D 110.3 . . ?
H92C C92A H92D 108.5 . . ?

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
C2 P1 C5 C4 14.1(2) . . . . ?
C11 P1 C5 C4 128.34(19) . . . . ?
C2 P1 C5 C31 -172.6(2) . . . . ?
C11 P1 C5 C31 -58.4(2) . . . . ?
C31 C5 C4 C3 178.3(3) . . . . ?
P1 C5 C4 C3 -9.2(3) . . . . ?
C31 C5 C4 C6 -4.2(4) . . . . ?
P1 C5 C4 C6 168.3(2) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C6 C4 C3 C2 179.5(2) . . . . ?
C5 C4 C3 B1 171.0(2) . . . . ?
C6 C4 C3 B1 -6.6(4) . . . . ?
C8 B1 C3 C2 119.7(3) . . . . ?
C71 B1 C3 C2 4.4(4) . . . . ?
C61 B1 C3 C2 -121.4(3) . . . . ?
C8 B1 C3 C4 -53.1(3) . . . . ?
C71 B1 C3 C4 -168.4(2) . . . . ?
C61 B1 C3 C4 65.8(3) . . . . ?
C4 C3 C2 C21 -173.9(3) . . . . ?
B1 C3 C2 C21 12.7(5) . . . . ?
C4 C3 C2 P1 13.6(3) . . . . ?
B1 C3 C2 P1 -159.8(2) . . . . ?
C5 P1 C2 C3 -16.2(2) . . . . ?
C11 P1 C2 C3 -128.42(19) . . . . ?
C5 P1 C2 C21 170.2(2) . . . . ?
C11 P1 C2 C21 58.0(2) . . . . ?
C5 C4 C6 C7 -51.5(4) . . . . ?
C3 C4 C6 C7 125.9(3) . . . . ?
C4 C6 C7 P2 -155.7(2) . . . . ?
C41 P2 C7 C6 172.0(2) . . . . ?
C51 P2 C7 C6 -53.7(3) . . . . ?
C71 B1 C8 C9 -44(5) . . . . ?
C3 B1 C8 C9 -164(5) . . . . ?
C61 B1 C8 C9 73(5) . . . . ?
B1 C8 C9 C81 -34(8) . . . . ?
C5 P1 C11 C16 -47.5(3) . . . . ?
C2 P1 C11 C16 52.8(3) . . . . ?
C5 P1 C11 C12 131.6(2) . . . . ?
C2 P1 C11 C12 -128.2(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
P1 C11 C12 C13 -178.5(2) . . . . ?
C16 C11 C12 C17 -178.5(3) . . . . ?
P1 C11 C12 C17 2.4(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C17 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C18 179.9(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C18 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C14 C15 C16 C19 179.7(3) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
P1 C11 C16 C15 179.1(2) . . . . ?
C12 C11 C16 C19 179.7(3) . . . . ?
P1 C11 C16 C19 -1.3(4) . . . . ?
C4 C5 C31 C36 -45.7(4) . . . . ?
P1 C5 C31 C36 142.6(2) . . . . ?
C4 C5 C31 C32 135.6(3) . . . . ?
P1 C5 C31 C32 -36.1(3) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
C5 C31 C32 C33 -179.7(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -1.9(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C32 C31 C36 C35 -3.5(4) . . . . ?
C5 C31 C36 C35 177.8(3) . . . . ?
C34 C35 C36 C31 2.8(5) . . . . ?
C3 C2 C21 C26 54.5(4) . . . . ?
P1 C2 C21 C26 -133.5(2) . . . . ?
C3 C2 C21 C22 -128.0(3) . . . . ?
P1 C2 C21 C22 44.0(3) . . . . ?
C26 C21 C22 C23 -2.9(4) . . . . ?
C2 C21 C22 C23 179.4(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C24 C25 C26 C21 -1.3(5) . . . . ?
C22 C21 C26 C25 3.3(4) . . . . ?
C2 C21 C26 C25 -179.0(3) . . . . ?
C7 P2 C41 C46 -157.7(2) . . . . ?
C51 P2 C41 C46 68.5(2) . . . . ?
C7 P2 C41 C42 19.3(3) . . . . ?
C51 P2 C41 C42 -114.5(3) . . . . ?
C46 C41 C42 C43 0.3(4) . . . . ?
P2 C41 C42 C43 -176.6(2) . . . . ?
C46 C41 C42 C47 -180.0(3) . . . . ?
P2 C41 C42 C47 3.2(5) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C47 C42 C43 C44 -178.9(3) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C42 C43 C44 C48 177.6(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C48 C44 C45 C46 -178.2(3) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C44 C45 C46 C49 178.1(3) . . . . ?
C42 C41 C46 C45 -0.8(4) . . . . ?
P2 C41 C46 C45 176.4(2) . . . . ?
C42 C41 C46 C49 -178.6(3) . . . . ?
P2 C41 C46 C49 -1.4(4) . . . . ?
C7 P2 C51 C56 98.4(2) . . . . ?
C41 P2 C51 C56 -127.3(2) . . . . ?
C7 P2 C51 C52 -82.3(3) . . . . ?
C41 P2 C51 C52 52.1(3) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
P2 C51 C52 C53 -178.4(2) . . . . ?
C56 C51 C52 C57 -177.9(3) . . . . ?
P2 C51 C52 C57 2.7(4) . . . . ?
C51 C52 C53 C54 -1.5(4) . . . . ?
C57 C52 C53 C54 177.4(3) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C52 C53 C54 C58 179.3(3) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C58 C54 C55 C56 -177.8(3) . . . . ?
C54 C55 C56 C51 -1.4(5) . . . . ?
C54 C55 C56 C59 176.5(3) . . . . ?
C52 C51 C56 C55 0.5(4) . . . . ?
P2 C51 C56 C55 179.9(2) . . . . ?
C52 C51 C56 C59 -177.3(3) . . . . ?
P2 C51 C56 C59 2.1(4) . . . . ?
C8 B1 C61 C62 -44.6(3) . . . . ?
C71 B1 C61 C62 69.5(3) . . . . ?
C3 B1 C61 C62 -163.5(3) . . . . ?
C8 B1 C61 C66 137.6(3) . . . . ?
C71 B1 C61 C66 -108.3(3) . . . . ?
C3 B1 C61 C66 18.7(4) . . . . ?
C66 C61 C62 F62 176.7(3) . . . . ?
B1 C61 C62 F62 -1.3(4) . . . . ?
C66 C61 C62 C63 -1.6(4) . . . . ?
B1 C61 C62 C63 -179.7(3) . . . . ?
F62 C62 C63 F63 1.6(5) . . . . ?
C61 C62 C63 F63 180.0(3) . . . . ?
F62 C62 C63 C64 -177.6(3) . . . . ?
C61 C62 C63 C64 0.8(5) . . . . ?
F63 C63 C64 F64 -0.2(5) . . . . ?
C62 C63 C64 F64 179.1(3) . . . . ?
F63 C63 C64 C65 -178.7(3) . . . . ?
C62 C63 C64 C65 0.5(5) . . . . ?
F64 C64 C65 F65 -0.8(5) . . . . ?
C63 C64 C65 F65 177.7(3) . . . . ?
F64 C64 C65 C66 -179.3(3) . . . . ?
C63 C64 C65 C66 -0.8(5) . . . . ?
F65 C65 C66 F66 0.1(4) . . . . ?
C64 C65 C66 F66 178.6(3) . . . . ?
F65 C65 C66 C61 -178.7(3) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C62 C61 C66 F66 -177.4(3) . . . . ?
B1 C61 C66 F66 0.5(4) . . . . ?
C62 C61 C66 C65 1.4(4) . . . . ?
B1 C61 C66 C65 179.3(3) . . . . ?
C8 B1 C71 C72 126.9(3) . . . . ?
C3 B1 C71 C72 -116.1(3) . . . . ?
C61 B1 C71 C72 11.1(4) . . . . ?
C8 B1 C71 C76 -53.9(3) . . . . ?
C3 B1 C71 C76 63.1(3) . . . . ?
C61 B1 C71 C76 -169.7(2) . . . . ?
C76 C71 C72 F72 -175.8(2) . . . . ?
B1 C71 C72 F72 3.5(4) . . . . ?
C76 C71 C72 C73 -0.1(4) . . . . ?
B1 C71 C72 C73 179.1(3) . . . . ?
F72 C72 C73 F73 -1.3(5) . . . . ?
C71 C72 C73 F73 -177.2(3) . . . . ?
F72 C72 C73 C74 176.0(3) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
F73 C73 C74 F74 -2.4(5) . . . . ?
C72 C73 C74 F74 -179.7(3) . . . . ?
F73 C73 C74 C75 176.7(3) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
F74 C74 C75 F75 0.4(5) . . . . ?
C73 C74 C75 F75 -178.8(3) . . . . ?
F74 C74 C75 C76 -179.8(3) . . . . ?
C73 C74 C75 C76 1.1(5) . . . . ?
F75 C75 C76 F76 0.7(4) . . . . ?
C74 C75 C76 F76 -179.2(3) . . . . ?
F75 C75 C76 C71 178.7(2) . . . . ?
C74 C75 C76 C71 -1.2(5) . . . . ?
C72 C71 C76 F76 178.6(2) . . . . ?
B1 C71 C76 F76 -0.7(4) . . . . ?
C72 C71 C76 C75 0.7(4) . . . . ?
B1 C71 C76 C75 -178.7(3) . . . . ?
C8 C9 C81 C82 -175(3) . . . . ?
C8 C9 C81 C86 3(4) . . . . ?
C86 C81 C82 C83 0.4(5) . . . . ?
C9 C81 C82 C83 178.7(3) . . . . ?
C81 C82 C83 C84 0.0(5) . . . . ?
C82 C83 C84 C85 0.1(5) . . . . ?
C82 C83 C84 C87 -179.4(3) . . . . ?
C83 C84 C85 C86 -0.6(5) . . . . ?
C87 C84 C85 C86 179.0(3) . . . . ?
C84 C85 C86 C81 0.9(5) . . . . ?
C82 C81 C86 C85 -0.8(4) . . . . ?
C9 C81 C86 C85 -179.1(3) . . . . ?
C85 C84 C87 C90A -106.4(8) . . . . ?
C83 C84 C87 C90A 73.1(8) . . . . ?
C85 C84 C87 C89 65.7(6) . . . . ?
C83 C84 C87 C89 -114.8(6) . . . . ?
C85 C84 C87 C90 -69.3(5) . . . . ?
C83 C84 C87 C90 110.2(5) . . . . ?
C85 C84 C87 C88A 110.9(6) . . . . ?
C83 C84 C87 C88A -69.6(7) . . . . ?
C85 C84 C87 C88 179.9(4) . . . . ?
C83 C84 C87 C88 -0.6(5) . . . . ?
C85 C84 C87 C89A 6.7(5) . . . . ?
C83 C84 C87 C89A -173.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.047
#=============================================================================
#  end of cif data for "erk7601" (compound 9a)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

