# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_erk8532
_database_code_depnum_ccdc_archive 'CCDC 1549697'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H66 B4 F40 O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2236.76
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.2043(10)
_cell_length_b                   30.9754(12)
_cell_length_c                   14.8030(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10639.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.8532
_cell_measurement_theta_max      63.1310
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4512

_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

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

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            130938
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16

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

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

_reflns_number_total             12974
_reflns_number_gt                10263
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2058
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.149
_refine_ls_number_reflns         12974
_refine_ls_number_parameters     1399
_refine_ls_number_restraints     925
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+73.6117P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2887 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1.1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.27148(13) 0.24817(10) 0.4679(3) 0.0115(8) Uani d U . . 1 . .
P P2 0.28150(12) 0.49508(9) 0.4502(3) 0.0096(8) Uani d U . . 1 . .
B B1 0.3588(6) 0.2562(4) 0.4550(12) 0.011(3) Uani d U . . 1 . .
B B2 0.1971(6) 0.3598(5) 0.5993(12) 0.015(4) Uani d U . . 1 . .
B B3 0.2374(6) 0.4887(5) 0.5695(12) 0.016(4) Uani d U . . 1 . .
B B4 0.3911(6) 0.3848(4) 0.4059(11) 0.010(4) Uani d U . . 1 . .
O O1 0.3832(3) 0.3345(2) 0.4354(6) 0.008(2) Uani d U . . 1 . .
O O2 0.2167(3) 0.4102(2) 0.6001(6) 0.014(2) Uani d U . . 1 . .
C C1A 0.2605(5) 0.2707(4) 0.3567(9) 0.006(3) Uani d U . . 1 . .
H H101 0.2676 0.2486 0.3098 0.007 Uiso calc U . R 1 . .
H H102 0.2204 0.2812 0.3503 0.007 Uiso calc U . R 1 . .
C C2A 0.3034(5) 0.3085(4) 0.3464(10) 0.008(3) Uani d U . . 1 . .
H H201 0.3189 0.309 0.2841 0.01 Uiso calc U . R 1 . .
H H202 0.2833 0.3362 0.3573 0.01 Uiso calc U . R 1 . .
C C3A 0.3511(5) 0.3036(4) 0.4115(10) 0.011(3) Uani d U . . 1 . .
C C4A 0.2300(5) 0.2844(4) 0.5413(9) 0.010(3) Uani d U . . 1 . .
H H401 0.1886 0.2791 0.5297 0.012 Uiso calc U . R 1 . .
H H402 0.2376 0.2759 0.6047 0.012 Uiso calc U . R 1 . .
C C5A 0.2404(6) 0.3332(4) 0.5335(10) 0.017(3) Uani d U . . 1 . .
H H501 0.2343 0.3424 0.4702 0.021 Uiso calc U . R 1 . .
H H502 0.2808 0.3397 0.55 0.021 Uiso calc U . R 1 . .
C C11A 0.2425(5) 0.1933(4) 0.4803(10) 0.013(3) Uani d U . . 1 . .
C C12A 0.2534(5) 0.1713(4) 0.5637(10) 0.014(3) Uani d U . . 1 . .
C C13A 0.2412(6) 0.1265(4) 0.5672(11) 0.022(4) Uani d U . . 1 . .
H H13A 0.2507 0.1108 0.6203 0.026 Uiso calc U . R 1 . .
C C14A 0.2162(6) 0.1053(5) 0.4965(11) 0.025(4) Uani d U . . 1 . .
H H14A 0.2097 0.0751 0.4999 0.03 Uiso calc U . R 1 . .
C C15A 0.2008(5) 0.1275(4) 0.4215(11) 0.022(4) Uani d U . . 1 . .
H H15A 0.1808 0.1127 0.375 0.026 Uiso calc U . R 1 . .
C C16A 0.2129(5) 0.1715(4) 0.4095(10) 0.015(3) Uani d U . . 1 . .
C C21A 0.2725(5) 0.1910(4) 0.6505(10) 0.017(3) Uani d U . . 1 . .
C C22A 0.3287(6) 0.1839(4) 0.6867(11) 0.024(4) Uani d U . . 1 . .
C C23A 0.3391(6) 0.2009(4) 0.7739(11) 0.026(4) Uani d U . . 1 . .
H H23A 0.3763 0.1968 0.7994 0.031 Uiso calc U . R 1 . .
C C24A 0.3008(6) 0.2221(4) 0.8219(11) 0.027(4) Uani d U . . 1 . .
C C25A 0.2451(6) 0.2268(4) 0.7880(11) 0.025(4) Uani d U . . 1 . .
H H25A 0.217 0.2419 0.8224 0.03 Uiso calc U . R 1 . .
C C26A 0.2304(5) 0.2096(4) 0.7038(10) 0.015(3) Uani d U . . 1 . .
C C27A 0.3740(6) 0.1583(4) 0.6414(11) 0.024(4) Uani d U . . 1 . .
H H27A 0.4034 0.15 0.6856 0.037 Uiso calc U . R 1 . .
H H27B 0.3917 0.1757 0.5936 0.037 Uiso calc U . R 1 . .
H H27C 0.3568 0.1323 0.615 0.037 Uiso calc U . R 1 . .
C C28A 0.3165(7) 0.2395(5) 0.9131(12) 0.045(5) Uani d U . . 1 . .
H H28A 0.3406 0.2184 0.9449 0.068 Uiso calc U . R 1 . .
H H28B 0.2814 0.2448 0.9481 0.068 Uiso calc U . R 1 . .
H H28C 0.3379 0.2665 0.906 0.068 Uiso calc U . R 1 . .
C C29A 0.1670(6) 0.2095(4) 0.6794(12) 0.030(4) Uani d U . . 1 . .
H H29A 0.1619 0.2214 0.6186 0.045 Uiso calc U . R 1 . .
H H29B 0.1456 0.2271 0.7229 0.045 Uiso calc U . R 1 . .
H H29C 0.1523 0.1798 0.6808 0.045 Uiso calc U . R 1 . .
C C31A 0.1883(5) 0.1924(4) 0.3272(10) 0.013(3) Uani d U . . 1 . .
C C32A 0.1359(6) 0.2133(4) 0.3340(11) 0.022(4) Uani d U . . 1 . .
C C33A 0.1121(7) 0.2313(5) 0.2552(12) 0.038(4) Uani d U . . 1 . .
H H33A 0.0772 0.2471 0.2597 0.045 Uiso calc U . R 1 . .
C C34A 0.1376(7) 0.2268(5) 0.1716(13) 0.043(5) Uani d U . . 1 . .
C C35A 0.1880(7) 0.2044(5) 0.1661(12) 0.034(4) Uani d U . . 1 . .
H H35A 0.2064 0.2009 0.1092 0.041 Uiso calc U . R 1 . .
C C36A 0.2127(6) 0.1866(4) 0.2423(11) 0.023(4) Uani d U . . 1 . .
C C37A 0.1032(6) 0.2168(4) 0.4216(10) 0.025(4) Uani d U . . 1 . .
H H37A 0.1015 0.1885 0.4507 0.037 Uiso calc U . R 1 . .
H H37B 0.064 0.2271 0.4095 0.037 Uiso calc U . R 1 . .
H H37C 0.1228 0.2373 0.4616 0.037 Uiso calc U . R 1 . .
C C38A 0.1075(9) 0.2462(7) 0.0885(14) 0.068(6) Uani d U . . 1 . .
H H38A 0.1214 0.2757 0.0788 0.103 Uiso calc U . R 1 . .
H H38B 0.0657 0.2467 0.0987 0.103 Uiso calc U . R 1 . .
H H38C 0.1161 0.2286 0.0352 0.103 Uiso calc U . R 1 . .
C C39A 0.2682(6) 0.1624(5) 0.2283(12) 0.037(4) Uani d U . . 1 . .
H H39A 0.2778 0.1463 0.2833 0.055 Uiso calc U . R 1 . .
H H39B 0.2991 0.1829 0.2146 0.055 Uiso calc U . R 1 . .
H H39C 0.2637 0.1422 0.1779 0.055 Uiso calc U . R 1 . .
C C41A 0.3798(5) 0.2239(4) 0.3733(10) 0.012(3) Uani d U . . 1 . .
C C42A 0.3776(5) 0.1781(4) 0.3781(10) 0.018(3) Uani d U . . 1 . .
C C43A 0.4030(6) 0.1507(5) 0.3165(11) 0.027(4) Uani d U . . 1 . .
C C44A 0.4333(6) 0.1677(5) 0.2487(12) 0.031(4) Uani d U . . 1 . .
C C45A 0.4359(6) 0.2123(5) 0.2372(11) 0.027(4) Uani d U . . 1 . .
C C46A 0.4103(6) 0.2383(4) 0.3014(10) 0.018(3) Uani d U . . 1 . .
C C51A 0.4022(5) 0.2580(4) 0.5432(10) 0.013(3) Uani d U . . 1 . .
C C52A 0.4603(5) 0.2447(4) 0.5372(11) 0.017(3) Uani d U . . 1 . .
C C53A 0.4970(5) 0.2480(4) 0.6078(11) 0.019(3) Uani d U . . 1 . .
C C54A 0.4792(6) 0.2651(4) 0.6892(11) 0.027(4) Uani d U . . 1 . .
C C55A 0.4236(5) 0.2779(4) 0.6979(10) 0.015(3) Uani d U . . 1 . .
C C56A 0.3867(5) 0.2745(4) 0.6236(9) 0.006(3) Uani d U . . 1 . .
C C61A 0.1298(6) 0.3624(4) 0.5675(11) 0.021(3) Uani d U . . 1 . .
C C62A 0.1077(6) 0.3490(4) 0.4867(11) 0.021(4) Uani d U . . 1 . .
C C63A 0.0509(5) 0.3560(4) 0.4588(11) 0.020(3) Uani d U . . 1 . .
C C64A 0.0138(6) 0.3767(4) 0.5196(11) 0.025(4) Uani d U . . 1 . .
C C65A 0.0332(6) 0.3893(5) 0.6015(12) 0.030(4) Uani d U . . 1 . .
C C66A 0.0891(5) 0.3822(4) 0.6248(10) 0.017(3) Uani d U . . 1 . .
C C71A 0.2089(6) 0.3480(4) 0.7060(11) 0.024(4) Uani d U . . 1 . .
C C72A 0.1700(6) 0.3271(5) 0.7635(12) 0.031(4) Uani d U . . 1 . .
C C73A 0.1817(7) 0.3221(5) 0.8544(13) 0.039(4) Uani d U . . 1 . .
C C74A 0.2296(8) 0.3365(6) 0.8922(14) 0.051(5) Uani d U . . 1 . .
C C75A 0.2724(7) 0.3555(5) 0.8372(12) 0.033(4) Uani d U . . 1 . .
C C76A 0.2601(6) 0.3605(5) 0.7471(11) 0.026(4) Uani d U . . 1 . .
F F42A 0.3496(3) 0.1590(2) 0.4464(7) 0.032(2) Uani d U . . 1 . .
F F43A 0.3974(4) 0.1082(2) 0.3241(7) 0.045(3) Uani d U . . 1 . .
F F44A 0.4597(4) 0.1415(3) 0.1873(7) 0.054(3) Uani d U . . 1 . .
F F45A 0.4669(4) 0.2291(3) 0.1688(7) 0.044(3) Uani d U . . 1 . .
F F46A 0.4197(3) 0.2813(2) 0.2882(6) 0.031(2) Uani d U . . 1 . .
F F52A 0.4817(3) 0.2269(2) 0.4614(6) 0.029(2) Uani d U . . 1 . .
F F53A 0.5525(3) 0.2335(3) 0.5979(6) 0.035(2) Uani d U . . 1 . .
F F54A 0.5171(3) 0.2682(3) 0.7602(6) 0.037(2) Uani d U . . 1 . .
F F55A 0.4058(3) 0.2955(2) 0.7754(6) 0.029(2) Uani d U . . 1 . .
F F56A 0.3332(3) 0.2881(2) 0.6396(5) 0.0194(19) Uani d U . . 1 . .
F F62A 0.1410(3) 0.3304(2) 0.4233(6) 0.023(2) Uani d U . . 1 . .
F F63A 0.0336(3) 0.3443(3) 0.3767(7) 0.039(2) Uani d U . . 1 . .
F F64A -0.0415(3) 0.3828(3) 0.4923(7) 0.054(3) Uani d U . . 1 . .
F F65A -0.0046(3) 0.4085(3) 0.6567(7) 0.052(3) Uani d U . . 1 . .
F F66A 0.1054(3) 0.3982(2) 0.7049(6) 0.034(2) Uani d U . . 1 . .
F F72A 0.1212(3) 0.3109(2) 0.7317(6) 0.035(2) Uani d U . . 1 . .
F F73A 0.1416(5) 0.3016(3) 0.9065(7) 0.063(3) Uani d U . . 1 . .
F F74A 0.2410(5) 0.3321(4) 0.9815(7) 0.072(3) Uani d U . . 1 . .
F F75A 0.3213(4) 0.3700(3) 0.8738(7) 0.056(3) Uani d U . . 1 . .
F F76A 0.3019(3) 0.3792(2) 0.6977(6) 0.026(2) Uani d U . . 1 . .
C C1B 0.2222(5) 0.4703(4) 0.3855(10) 0.013(3) Uani d U . . 1 . .
H H111 0.1915 0.4918 0.3735 0.015 Uiso calc U . R 1 . .
H H112 0.2364 0.459 0.3271 0.015 Uiso calc U . R 1 . .
C C2B 0.1988(5) 0.4328(4) 0.4457(9) 0.012(3) Uani d U . . 1 . .
H H211 0.1563 0.4314 0.4407 0.015 Uiso calc U . R 1 . .
H H212 0.2148 0.4049 0.4244 0.015 Uiso calc U . R 1 . .
C C3B 0.2154(5) 0.4399(4) 0.5420(10) 0.013(3) Uani d U . . 1 . .
C C4B 0.3432(5) 0.4599(3) 0.4257(9) 0.006(3) Uani d U . . 1 . .
H H411 0.3556 0.4657 0.3629 0.008 Uiso calc U . R 1 . .
H H412 0.3752 0.4687 0.4658 0.008 Uiso calc U . R 1 . .
C C5B 0.3349(5) 0.4116(3) 0.4358(10) 0.010(3) Uani d U . . 1 . .
H H511 0.3018 0.4024 0.3983 0.012 Uiso calc U . R 1 . .
H H512 0.3257 0.4048 0.4995 0.012 Uiso calc U . R 1 . .
C C11B 0.2982(5) 0.5500(4) 0.4112(10) 0.014(3) Uani d U . . 1 . .
C C12B 0.2651(5) 0.5713(4) 0.3454(9) 0.009(3) Uani d U . . 1 . .
C C13B 0.2717(5) 0.6156(4) 0.3361(10) 0.017(3) Uani d U . . 1 . .
H H13B 0.2496 0.6302 0.2916 0.02 Uiso calc U . R 1 . .
C C14B 0.3091(5) 0.6393(4) 0.3891(10) 0.017(3) Uani d U . . 1 . .
H H14B 0.3103 0.6698 0.3846 0.021 Uiso calc U . R 1 . .
C C15B 0.3447(6) 0.6178(4) 0.4488(11) 0.021(3) Uani d U . . 1 . .
H H15B 0.3724 0.6337 0.4822 0.026 Uiso calc U . R 1 . .
C C16B 0.3409(5) 0.5737(4) 0.4611(10) 0.011(3) Uani d U . . 1 . .
C C21B 0.2294(5) 0.5510(4) 0.2737(10) 0.011(3) Uani d U . . 1 . .
C C22B 0.2552(5) 0.5270(4) 0.2047(10) 0.015(3) Uani d U . . 1 . .
C C23B 0.2217(6) 0.5090(4) 0.1347(11) 0.020(4) Uani d U . . 1 . .
H H23B 0.2405 0.493 0.0886 0.024 Uiso calc U . R 1 . .
C C24B 0.1632(6) 0.5135(5) 0.1305(11) 0.025(4) Uani d U . . 1 . .
C C25B 0.1376(6) 0.5389(4) 0.1985(11) 0.023(4) Uani d U . . 1 . .
H H25B 0.0971 0.5434 0.1962 0.028 Uiso calc U . R 1 . .
C C26B 0.1681(5) 0.5574(4) 0.2681(10) 0.014(3) Uani d U . . 1 . .
C C27B 0.3199(5) 0.5208(4) 0.1989(10) 0.018(4) Uani d U . . 1 . .
H H27D 0.3393 0.5447 0.2295 0.028 Uiso calc U . R 1 . .
H H27E 0.3316 0.52 0.1353 0.028 Uiso calc U . R 1 . .
H H27F 0.3305 0.4935 0.2281 0.028 Uiso calc U . R 1 . .
C C28B 0.1280(7) 0.4952(6) 0.0556(13) 0.052(5) Uani d U . . 1 . .
H H28D 0.1293 0.5148 0.0036 0.078 Uiso calc U . R 1 . .
H H28E 0.088 0.4919 0.0758 0.078 Uiso calc U . R 1 . .
H H28F 0.1435 0.467 0.0383 0.078 Uiso calc U . R 1 . .
C C29B 0.1361(6) 0.5821(5) 0.3377(11) 0.026(4) Uani d U . . 1 . .
H H29D 0.102 0.5954 0.3102 0.039 Uiso calc U . R 1 . .
H H29E 0.161 0.6046 0.3627 0.039 Uiso calc U . R 1 . .
H H29F 0.124 0.5625 0.3862 0.039 Uiso calc U . R 1 . .
C C31B 0.3887(5) 0.5543(4) 0.5165(10) 0.013(3) Uani d U . . 1 . .
C C32B 0.4379(5) 0.5400(4) 0.4684(10) 0.013(3) Uani d U . . 1 . .
C C33B 0.4849(6) 0.5259(4) 0.5167(10) 0.018(3) Uani d U . . 1 . .
H H33B 0.5176 0.5158 0.4844 0.022 Uiso calc U . R 1 . .
C C34B 0.4868(5) 0.5258(4) 0.6084(10) 0.014(3) Uani d U . . 1 . .
C C35B 0.4401(6) 0.5429(4) 0.6548(11) 0.021(4) Uani d U . . 1 . .
H H35B 0.441 0.5437 0.719 0.025 Uiso calc U . R 1 . .
C C36B 0.3919(5) 0.5592(4) 0.6096(10) 0.011(3) Uani d U . . 1 . .
C C37B 0.4417(6) 0.5434(5) 0.3704(11) 0.025(4) Uani d U . . 1 . .
H H37D 0.4821 0.5411 0.3518 0.037 Uiso calc U . R 1 . .
H H37E 0.4262 0.5713 0.3509 0.037 Uiso calc U . R 1 . .
H H37F 0.4195 0.52 0.3425 0.037 Uiso calc U . R 1 . .
C C38B 0.5384(6) 0.5095(5) 0.6570(12) 0.030(4) Uani d U . . 1 . .
H H38D 0.571 0.5079 0.6151 0.045 Uiso calc U . R 1 . .
H H38E 0.5303 0.4807 0.6813 0.045 Uiso calc U . R 1 . .
H H38F 0.5479 0.5291 0.7067 0.045 Uiso calc U . R 1 . .
C C39B 0.3464(6) 0.5823(4) 0.6639(10) 0.022(4) Uani d U . . 1 . .
H H39D 0.3496 0.6135 0.6537 0.033 Uiso calc U . R 1 . .
H H39E 0.3519 0.576 0.7282 0.033 Uiso calc U . R 1 . .
H H39F 0.3082 0.5724 0.6449 0.033 Uiso calc U . R 1 . .
C C41B 0.1790(5) 0.5208(4) 0.5607(10) 0.015(3) Uani d U . . 1 . .
C C42B 0.1818(5) 0.5649(4) 0.5591(10) 0.012(3) Uani d U . . 1 . .
C C43B 0.1344(6) 0.5928(4) 0.5541(11) 0.025(4) Uani d U . . 1 . .
C C44B 0.0803(6) 0.5744(4) 0.5504(11) 0.026(4) Uani d U . . 1 . .
C C45B 0.0752(6) 0.5316(4) 0.5558(11) 0.025(4) Uani d U . . 1 . .
C C46B 0.1225(5) 0.5055(4) 0.5590(11) 0.019(3) Uani d U . . 1 . .
C C51B 0.2669(6) 0.4891(4) 0.6658(10) 0.018(3) Uani d U . . 1 . .
C C52B 0.2387(6) 0.5022(5) 0.7447(12) 0.027(4) Uani d U . . 1 . .
C C53B 0.2624(7) 0.5006(5) 0.8290(13) 0.038(4) Uani d U . . 1 . .
C C54B 0.3166(6) 0.4838(5) 0.8405(12) 0.028(4) Uani d U . . 1 . .
C C55B 0.3471(6) 0.4702(4) 0.7662(11) 0.019(3) Uani d U . . 1 . .
C C56B 0.3207(6) 0.4731(4) 0.6838(11) 0.020(4) Uani d U . . 1 . .
C C61B 0.4465(5) 0.3967(4) 0.4701(10) 0.014(3) Uani d U . . 1 . .
C C62B 0.4488(5) 0.3830(4) 0.5564(10) 0.014(3) Uani d U . . 1 . .
C C63B 0.4981(6) 0.3861(5) 0.6136(12) 0.028(4) Uani d U . . 1 . .
C C64B 0.5467(6) 0.4049(4) 0.5783(11) 0.021(3) Uani d U . . 1 . .
C C65B 0.5441(5) 0.4222(4) 0.4949(10) 0.017(3) Uani d U . . 1 . .
C C66B 0.4959(6) 0.4184(4) 0.4424(11) 0.019(3) Uani d U . . 1 . .
C C71B 0.4053(6) 0.3826(4) 0.2960(10) 0.017(3) Uani d U . . 1 . .
C C72B 0.3684(6) 0.3960(4) 0.2279(10) 0.017(3) Uani d U . . 1 . .
C C73B 0.3808(7) 0.3941(5) 0.1374(12) 0.032(4) Uani d U . . 1 . .
C C74B 0.4329(7) 0.3769(5) 0.1091(12) 0.032(4) Uani d U . . 1 . .
C C75B 0.4711(7) 0.3626(5) 0.1727(12) 0.030(4) Uani d U . . 1 . .
C C76B 0.4564(6) 0.3649(4) 0.2632(11) 0.025(4) Uani d U . . 1 . .
F F42B 0.2338(3) 0.5852(2) 0.5613(6) 0.027(2) Uani d U . . 1 . .
F F43B 0.1421(3) 0.6354(2) 0.5502(7) 0.039(2) Uani d U . . 1 . .
F F44B 0.0345(3) 0.6001(3) 0.5387(7) 0.046(3) Uani d U . . 1 . .
F F45B 0.0221(3) 0.5130(3) 0.5549(8) 0.055(3) Uani d U . . 1 . .
F F46B 0.1126(3) 0.4631(2) 0.5697(7) 0.036(2) Uani d U . . 1 . .
F F52B 0.1839(4) 0.5181(3) 0.7405(7) 0.046(3) Uani d U . . 1 . .
F F53B 0.2318(4) 0.5134(3) 0.9031(6) 0.053(3) Uani d U . . 1 . .
F F54B 0.3403(4) 0.4814(3) 0.9243(7) 0.047(3) Uani d U . . 1 . .
F F55B 0.4003(4) 0.4549(3) 0.7777(7) 0.040(2) Uani d U . . 1 . .
F F56B 0.3534(3) 0.4579(2) 0.6136(6) 0.026(2) Uani d U . . 1 . .
F F62B 0.4023(3) 0.3649(2) 0.5957(5) 0.023(2) Uani d U . . 1 . .
F F63B 0.4966(4) 0.3694(3) 0.6973(7) 0.040(2) Uani d U . . 1 . .
F F64B 0.5938(3) 0.4068(2) 0.6308(6) 0.038(2) Uani d U . . 1 . .
F F65B 0.5921(3) 0.4430(2) 0.4616(7) 0.033(2) Uani d U . . 1 . .
F F66B 0.4985(3) 0.4375(2) 0.3599(6) 0.024(2) Uani d U . . 1 . .
F F72B 0.3156(3) 0.4122(2) 0.2485(6) 0.027(2) Uani d U . . 1 . .
F F73B 0.3423(4) 0.4087(3) 0.0768(7) 0.053(3) Uani d U . . 1 . .
F F74B 0.4465(5) 0.3750(3) 0.0220(7) 0.058(3) Uani d U . . 1 . .
F F75B 0.5216(4) 0.3457(3) 0.1472(7) 0.054(3) Uani d U . . 1 . .
F F76B 0.4955(3) 0.3493(2) 0.3218(6) 0.029(2) Uani d U . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1A . 1.807(13) ?
P1 C4A . 1.835(12) ?
P1 C11A . 1.836(12) ?
P1 B1 . 2.049(13) ?
P2 C4B . 1.834(11) ?
P2 C11B . 1.837(12) ?
P2 C1B . 1.845(13) ?
P2 B3 . 2.050(18) ?
B1 C3A . 1.614(19) ?
B1 C41A . 1.64(2) ?
B1 C51A . 1.65(2) ?
B2 C5A . 1.63(2) ?
B2 O2 . 1.626(17) ?
B2 C61A . 1.63(2) ?
B2 C71A . 1.64(2) ?
B3 C51B . 1.58(2) ?
B3 C3B . 1.648(19) ?
B3 C41B . 1.684(18) ?
B4 C5B . 1.608(18) ?
B4 O1 . 1.629(16) ?
B4 C61B . 1.64(2) ?
B4 C71B . 1.66(2) ?
O1 C3A . 1.263(14) ?
O2 C3B . 1.259(15) ?
C1A C2A . 1.545(15) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A C3A . 1.476(17) ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C4A C5A . 1.533(16) ?
C4A H401 . 0.99 ?
C4A H402 . 0.99 ?
C5A H501 . 0.99 ?
C5A H502 . 0.99 ?
C11A C16A . 1.424(19) ?
C11A C12A . 1.434(19) ?
C12A C13A . 1.417(17) ?
C12A C21A . 1.49(2) ?
C13A C14A . 1.36(2) ?
C13A H13A . 0.95 ?
C14A C15A . 1.35(2) ?
C14A H14A . 0.95 ?
C15A C16A . 1.400(18) ?
C15A H15A . 0.95 ?
C16A C31A . 1.493(19) ?
C21A C26A . 1.382(19) ?
C21A C22A . 1.427(19) ?
C22A C23A . 1.41(2) ?
C22A C27A . 1.48(2) ?
C23A C24A . 1.32(2) ?
C23A H23A . 0.95 ?
C24A C25A . 1.39(2) ?
C24A C28A . 1.50(2) ?
C25A C26A . 1.40(2) ?
C25A H25A . 0.95 ?
C26A C29A . 1.516(19) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C31A C32A . 1.383(18) ?
C31A C36A . 1.39(2) ?
C32A C33A . 1.41(2) ?
C32A C37A . 1.51(2) ?
C33A C34A . 1.38(2) ?
C33A H33A . 0.95 ?
C34A C35A . 1.36(2) ?
C34A C38A . 1.54(2) ?
C35A C36A . 1.38(2) ?
C35A H35A . 0.95 ?
C36A C39A . 1.51(2) ?
C37A H37A . 0.98 ?
C37A H37B . 0.98 ?
C37A H37C . 0.98 ?
C38A H38A . 0.98 ?
C38A H38B . 0.98 ?
C38A H38C . 0.98 ?
C39A H39A . 0.98 ?
C39A H39B . 0.98 ?
C39A H39C . 0.98 ?
C41A C46A . 1.353(19) ?
C41A C42A . 1.421(18) ?
C42A F42A . 1.339(16) ?
C42A C43A . 1.377(19) ?
C43A F43A . 1.330(16) ?
C43A C44A . 1.33(2) ?
C44A F44A . 1.363(17) ?
C44A C45A . 1.39(2) ?
C45A F45A . 1.347(17) ?
C45A C46A . 1.38(2) ?
C46A F46A . 1.363(15) ?
C51A C56A . 1.344(18) ?
C51A C52A . 1.413(17) ?
C52A F52A . 1.345(16) ?
C52A C53A . 1.351(19) ?
C53A F53A . 1.371(14) ?
C53A C54A . 1.38(2) ?
C54A C55A . 1.356(19) ?
C54A F54A . 1.376(17) ?
C55A F55A . 1.336(16) ?
C55A C56A . 1.397(19) ?
C56A F56A . 1.332(13) ?
C61A C62A . 1.36(2) ?
C61A C66A . 1.41(2) ?
C62A F62A . 1.347(16) ?
C62A C63A . 1.397(19) ?
C63A F63A . 1.330(17) ?
C63A C64A . 1.40(2) ?
C64A C65A . 1.35(2) ?
C64A F64A . 1.358(16) ?
C65A F65A . 1.339(17) ?
C65A C66A . 1.361(19) ?
C66A F66A . 1.341(16) ?
C71A C76A . 1.39(2) ?
C71A C72A . 1.40(2) ?
C72A F72A . 1.324(16) ?
C72A C73A . 1.38(2) ?
C73A C74A . 1.32(2) ?
C73A F73A . 1.365(19) ?
C74A F74A . 1.35(2) ?
C74A C75A . 1.41(2) ?
C75A F75A . 1.336(17) ?
C75A C76A . 1.37(2) ?
C76A F76A . 1.348(17) ?
C1B C2B . 1.562(17) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B C3B . 1.493(19) ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C4B C5B . 1.518(15) ?
C4B H411 . 0.99 ?
C4B H412 . 0.99 ?
C5B H511 . 0.99 ?
C5B H512 . 0.99 ?
C11B C12B . 1.405(18) ?
C11B C16B . 1.438(17) ?
C12B C13B . 1.388(17) ?
C12B C21B . 1.486(18) ?
C13B C14B . 1.380(18) ?
C13B H13B . 0.95 ?
C14B C15B . 1.381(18) ?
C14B H14B . 0.95 ?
C15B C16B . 1.380(16) ?
C15B H15B . 0.95 ?
C16B C31B . 1.505(18) ?
C21B C22B . 1.399(18) ?
C21B C26B . 1.437(17) ?
C22B C23B . 1.410(19) ?
C22B C27B . 1.514(17) ?
C23B C24B . 1.365(19) ?
C23B H23B . 0.95 ?
C24B C25B . 1.41(2) ?
C24B C28B . 1.49(2) ?
C25B C26B . 1.377(19) ?
C25B H25B . 0.95 ?
C26B C29B . 1.483(19) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C31B C36B . 1.389(18) ?
C31B C32B . 1.414(18) ?
C32B C33B . 1.376(18) ?
C32B C37B . 1.46(2) ?
C33B C34B . 1.358(19) ?
C33B H33B . 0.95 ?
C34B C35B . 1.388(18) ?
C34B C38B . 1.486(19) ?
C35B C36B . 1.397(18) ?
C35B H35B . 0.95 ?
C36B C39B . 1.508(18) ?
C37B H37D . 0.98 ?
C37B H37E . 0.98 ?
C37B H37F . 0.98 ?
C38B H38D . 0.98 ?
C38B H38E . 0.98 ?
C38B H38F . 0.98 ?
C39B H39D . 0.98 ?
C39B H39E . 0.98 ?
C39B H39F . 0.98 ?
C41B C42B . 1.366(17) ?
C41B C46B . 1.395(17) ?
C42B F42B . 1.361(13) ?
C42B C43B . 1.401(18) ?
C43B F43B . 1.333(15) ?
C43B C44B . 1.379(19) ?
C44B C45B . 1.335(19) ?
C44B F44B . 1.338(15) ?
C45B F45B . 1.360(15) ?
C45B C46B . 1.363(18) ?
C46B F46B . 1.344(14) ?
C51B C56B . 1.368(19) ?
C51B C52B . 1.40(2) ?
C52B F52B . 1.364(16) ?
C52B C53B . 1.37(2) ?
C53B F53B . 1.365(19) ?
C53B C54B . 1.37(2) ?
C54B F54B . 1.359(18) ?
C54B C55B . 1.37(2) ?
C55B F55B . 1.334(15) ?
C55B C56B . 1.37(2) ?
C56B F56B . 1.371(16) ?
C61B C62B . 1.347(19) ?
C61B C66B . 1.389(18) ?
C62B F62B . 1.348(14) ?
C62B C63B . 1.43(2) ?
C63B F63B . 1.343(18) ?
C63B C64B . 1.37(2) ?
C64B F64B . 1.344(16) ?
C64B C65B . 1.35(2) ?
C65B C66B . 1.367(18) ?
C65B F65B . 1.378(15) ?
C66B F66B . 1.360(16) ?
C71B C72B . 1.39(2) ?
C71B C76B . 1.394(19) ?
C72B F72B . 1.359(15) ?
C72B C73B . 1.37(2) ?
C73B F73B . 1.343(18) ?
C73B C74B . 1.38(2) ?
C74B F74B . 1.328(18) ?
C74B C75B . 1.37(2) ?
C75B F75B . 1.339(17) ?
C75B C76B . 1.38(2) ?
C76B F76B . 1.345(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A P1 C4A . . 103.2(6) ?
C1A P1 C11A . . 113.4(6) ?
C4A P1 C11A . . 108.3(6) ?
C1A P1 B1 . . 90.5(6) ?
C4A P1 B1 . . 120.0(6) ?
C11A P1 B1 . . 118.9(5) ?
C4B P2 C11B . . 108.8(6) ?
C4B P2 C1B . . 103.5(6) ?
C11B P2 C1B . . 112.3(6) ?
C4B P2 B3 . . 120.2(6) ?
C11B P2 B3 . . 117.7(6) ?
C1B P2 B3 . . 92.0(6) ?
C3A B1 C41A . . 107.0(12) ?
C3A B1 C51A . . 110.6(10) ?
C41A B1 C51A . . 114.9(10) ?
C3A B1 P1 . . 92.2(7) ?
C41A B1 P1 . . 106.8(9) ?
C51A B1 P1 . . 122.2(10) ?
C5A B2 O2 . . 108.5(10) ?
C5A B2 C61A . . 116.3(12) ?
O2 B2 C61A . . 102.9(10) ?
C5A B2 C71A . . 111.1(11) ?
O2 B2 C71A . . 99.2(11) ?
C61A B2 C71A . . 116.6(12) ?
C51B B3 C3B . . 111.3(11) ?
C51B B3 C41B . . 114.5(12) ?
C3B B3 C41B . . 105.9(10) ?
C51B B3 P2 . . 123.9(10) ?
C3B B3 P2 . . 91.7(9) ?
C41B B3 P2 . . 106.2(10) ?
C5B B4 O1 . . 109.2(10) ?
C5B B4 C61B . . 111.1(11) ?
O1 B4 C61B . . 98.6(9) ?
C5B B4 C71B . . 116.8(11) ?
O1 B4 C71B . . 104.2(10) ?
C61B B4 C71B . . 115.0(11) ?
C3A O1 B4 . . 135.8(10) ?
C3B O2 B2 . . 133.6(11) ?
C2A C1A P1 . . 107.0(9) ?
C2A C1A H101 . . 110.3 ?
P1 C1A H101 . . 110.3 ?
C2A C1A H102 . . 110.3 ?
P1 C1A H102 . . 110.3 ?
H101 C1A H102 . . 108.6 ?
C3A C2A C1A . . 109.9(10) ?
C3A C2A H201 . . 109.7 ?
C1A C2A H201 . . 109.7 ?
C3A C2A H202 . . 109.7 ?
C1A C2A H202 . . 109.7 ?
H201 C2A H202 . . 108.2 ?
O1 C3A C2A . . 123.1(11) ?
O1 C3A B1 . . 120.9(11) ?
C2A C3A B1 . . 115.9(10) ?
C5A C4A P1 . . 118.3(9) ?
C5A C4A H401 . . 107.7 ?
P1 C4A H401 . . 107.7 ?
C5A C4A H402 . . 107.7 ?
P1 C4A H402 . . 107.7 ?
H401 C4A H402 . . 107.1 ?
C4A C5A B2 . . 110.9(11) ?
C4A C5A H501 . . 109.5 ?
B2 C5A H501 . . 109.5 ?
C4A C5A H502 . . 109.5 ?
B2 C5A H502 . . 109.5 ?
H501 C5A H502 . . 108.0 ?
C16A C11A C12A . . 119.5(11) ?
C16A C11A P1 . . 123.0(10) ?
C12A C11A P1 . . 117.5(10) ?
C13A C12A C11A . . 117.5(13) ?
C13A C12A C21A . . 115.4(13) ?
C11A C12A C21A . . 126.9(11) ?
C14A C13A C12A . . 121.9(14) ?
C14A C13A H13A . . 119.1 ?
C12A C13A H13A . . 119.1 ?
C15A C14A C13A . . 119.8(13) ?
C15A C14A H14A . . 120.1 ?
C13A C14A H14A . . 120.1 ?
C14A C15A C16A . . 123.0(14) ?
C14A C15A H15A . . 118.5 ?
C16A C15A H15A . . 118.5 ?
C15A C16A C11A . . 117.8(13) ?
C15A C16A C31A . . 116.7(12) ?
C11A C16A C31A . . 125.3(11) ?
C26A C21A C22A . . 119.7(14) ?
C26A C21A C12A . . 116.9(11) ?
C22A C21A C12A . . 122.2(12) ?
C23A C22A C21A . . 116.2(14) ?
C23A C22A C27A . . 119.5(13) ?
C21A C22A C27A . . 124.2(14) ?
C24A C23A C22A . . 124.3(14) ?
C24A C23A H23A . . 117.9 ?
C22A C23A H23A . . 117.9 ?
C23A C24A C25A . . 119.1(15) ?
C23A C24A C28A . . 120.0(15) ?
C25A C24A C28A . . 120.9(15) ?
C24A C25A C26A . . 120.5(14) ?
C24A C25A H25A . . 119.7 ?
C26A C25A H25A . . 119.7 ?
C21A C26A C25A . . 119.7(12) ?
C21A C26A C29A . . 123.3(13) ?
C25A C26A C29A . . 116.8(13) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C24A C28A H28A . . 109.5 ?
C24A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C24A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C32A C31A C36A . . 118.9(14) ?
C32A C31A C16A . . 118.7(13) ?
C36A C31A C16A . . 121.9(12) ?
C31A C32A C33A . . 118.1(15) ?
C31A C32A C37A . . 122.7(14) ?
C33A C32A C37A . . 119.2(12) ?
C34A C33A C32A . . 122.5(15) ?
C34A C33A H33A . . 118.8 ?
C32A C33A H33A . . 118.8 ?
C35A C34A C33A . . 118.2(17) ?
C35A C34A C38A . . 122.9(18) ?
C33A C34A C38A . . 118.9(16) ?
C34A C35A C36A . . 120.7(17) ?
C34A C35A H35A . . 119.7 ?
C36A C35A H35A . . 119.7 ?
C35A C36A C31A . . 121.4(13) ?
C35A C36A C39A . . 116.1(14) ?
C31A C36A C39A . . 122.5(14) ?
C32A C37A H37A . . 109.5 ?
C32A C37A H37B . . 109.5 ?
H37A C37A H37B . . 109.5 ?
C32A C37A H37C . . 109.5 ?
H37A C37A H37C . . 109.5 ?
H37B C37A H37C . . 109.5 ?
C34A C38A H38A . . 109.5 ?
C34A C38A H38B . . 109.5 ?
H38A C38A H38B . . 109.5 ?
C34A C38A H38C . . 109.5 ?
H38A C38A H38C . . 109.5 ?
H38B C38A H38C . . 109.5 ?
C36A C39A H39A . . 109.5 ?
C36A C39A H39B . . 109.5 ?
H39A C39A H39B . . 109.5 ?
C36A C39A H39C . . 109.5 ?
H39A C39A H39C . . 109.5 ?
H39B C39A H39C . . 109.5 ?
C46A C41A C42A . . 112.9(12) ?
C46A C41A B1 . . 122.2(11) ?
C42A C41A B1 . . 124.0(12) ?
F42A C42A C43A . . 115.9(12) ?
F42A C42A C41A . . 119.8(12) ?
C43A C42A C41A . . 124.4(14) ?
F43A C43A C44A . . 120.3(14) ?
F43A C43A C42A . . 120.8(14) ?
C44A C43A C42A . . 118.9(14) ?
C43A C44A F44A . . 120.3(13) ?
C43A C44A C45A . . 120.3(15) ?
F44A C44A C45A . . 119.3(15) ?
F45A C45A C46A . . 121.5(13) ?
F45A C45A C44A . . 119.9(14) ?
C46A C45A C44A . . 118.4(15) ?
C41A C46A F46A . . 121.3(12) ?
C41A C46A C45A . . 125.0(13) ?
F46A C46A C45A . . 113.7(13) ?
C56A C51A C52A . . 115.0(13) ?
C56A C51A B1 . . 123.3(11) ?
C52A C51A B1 . . 121.5(12) ?
F52A C52A C53A . . 116.4(11) ?
F52A C52A C51A . . 121.6(13) ?
C53A C52A C51A . . 122.0(14) ?
C52A C53A F53A . . 118.9(13) ?
C52A C53A C54A . . 121.0(12) ?
F53A C53A C54A . . 120.0(13) ?
C55A C54A F54A . . 121.1(14) ?
C55A C54A C53A . . 118.7(14) ?
F54A C54A C53A . . 120.2(12) ?
F55A C55A C54A . . 119.6(13) ?
F55A C55A C56A . . 121.2(11) ?
C54A C55A C56A . . 119.0(14) ?
F56A C56A C51A . . 121.8(12) ?
F56A C56A C55A . . 114.0(11) ?
C51A C56A C55A . . 124.2(11) ?
C62A C61A C66A . . 114.0(12) ?
C62A C61A B2 . . 126.7(13) ?
C66A C61A B2 . . 119.2(13) ?
F62A C62A C61A . . 121.7(12) ?
F62A C62A C63A . . 113.7(13) ?
C61A C62A C63A . . 124.5(14) ?
F63A C63A C62A . . 120.8(13) ?
F63A C63A C64A . . 121.6(12) ?
C62A C63A C64A . . 117.5(15) ?
C65A C64A F64A . . 122.7(14) ?
C65A C64A C63A . . 120.2(13) ?
F64A C64A C63A . . 117.1(14) ?
F65A C65A C64A . . 117.3(13) ?
F65A C65A C66A . . 122.9(16) ?
C64A C65A C66A . . 119.9(15) ?
F66A C66A C65A . . 115.6(13) ?
F66A C66A C61A . . 120.4(12) ?
C65A C66A C61A . . 123.9(15) ?
C76A C71A C72A . . 114.5(15) ?
C76A C71A B2 . . 120.1(13) ?
C72A C71A B2 . . 125.4(13) ?
F72A C72A C73A . . 118.1(15) ?
F72A C72A C71A . . 120.8(15) ?
C73A C72A C71A . . 121.1(15) ?
C74A C73A F73A . . 119.4(18) ?
C74A C73A C72A . . 122.7(17) ?
F73A C73A C72A . . 117.9(15) ?
C73A C74A F74A . . 123.0(18) ?
C73A C74A C75A . . 119.2(19) ?
F74A C74A C75A . . 117.8(17) ?
F75A C75A C76A . . 122.1(15) ?
F75A C75A C74A . . 120.3(16) ?
C76A C75A C74A . . 117.4(16) ?
F76A C76A C75A . . 115.3(13) ?
F76A C76A C71A . . 119.9(14) ?
C75A C76A C71A . . 124.8(15) ?
C2B C1B P2 . . 105.8(9) ?
C2B C1B H111 . . 110.6 ?
P2 C1B H111 . . 110.6 ?
C2B C1B H112 . . 110.6 ?
P2 C1B H112 . . 110.6 ?
H111 C1B H112 . . 108.7 ?
C3B C2B C1B . . 110.2(10) ?
C3B C2B H211 . . 109.6 ?
C1B C2B H211 . . 109.6 ?
C3B C2B H212 . . 109.6 ?
C1B C2B H212 . . 109.6 ?
H211 C2B H212 . . 108.1 ?
O2 C3B C2B . . 123.4(11) ?
O2 C3B B3 . . 119.6(12) ?
C2B C3B B3 . . 116.8(12) ?
C5B C4B P2 . . 117.9(8) ?
C5B C4B H411 . . 107.8 ?
P2 C4B H411 . . 107.8 ?
C5B C4B H412 . . 107.8 ?
P2 C4B H412 . . 107.8 ?
H411 C4B H412 . . 107.2 ?
C4B C5B B4 . . 112.3(10) ?
C4B C5B H511 . . 109.1 ?
B4 C5B H511 . . 109.1 ?
C4B C5B H512 . . 109.1 ?
B4 C5B H512 . . 109.1 ?
H511 C5B H512 . . 107.9 ?
C12B C11B C16B . . 119.5(11) ?
C12B C11B P2 . . 122.6(9) ?
C16B C11B P2 . . 117.2(10) ?
C13B C12B C11B . . 118.3(12) ?
C13B C12B C21B . . 114.2(11) ?
C11B C12B C21B . . 126.9(11) ?
C14B C13B C12B . . 122.5(13) ?
C14B C13B H13B . . 118.7 ?
C12B C13B H13B . . 118.7 ?
C13B C14B C15B . . 118.9(12) ?
C13B C14B H14B . . 120.5 ?
C15B C14B H14B . . 120.5 ?
C16B C15B C14B . . 121.6(13) ?
C16B C15B H15B . . 119.2 ?
C14B C15B H15B . . 119.2 ?
C15B C16B C11B . . 118.8(12) ?
C15B C16B C31B . . 114.9(11) ?
C11B C16B C31B . . 125.7(10) ?
C22B C21B C26B . . 117.1(12) ?
C22B C21B C12B . . 120.5(11) ?
C26B C21B C12B . . 122.3(12) ?
C21B C22B C23B . . 120.6(12) ?
C21B C22B C27B . . 122.2(12) ?
C23B C22B C27B . . 117.1(13) ?
C24B C23B C22B . . 122.8(14) ?
C24B C23B H23B . . 118.6 ?
C22B C23B H23B . . 118.6 ?
C23B C24B C25B . . 116.4(14) ?
C23B C24B C28B . . 122.7(15) ?
C25B C24B C28B . . 120.8(13) ?
C26B C25B C24B . . 123.3(13) ?
C26B C25B H25B . . 118.3 ?
C24B C25B H25B . . 118.3 ?
C25B C26B C21B . . 119.7(13) ?
C25B C26B C29B . . 118.5(12) ?
C21B C26B C29B . . 121.8(13) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24B C28B H28D . . 109.5 ?
C24B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C24B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C36B C31B C32B . . 119.3(12) ?
C36B C31B C16B . . 122.5(12) ?
C32B C31B C16B . . 116.4(12) ?
C33B C32B C31B . . 118.5(13) ?
C33B C32B C37B . . 119.4(13) ?
C31B C32B C37B . . 121.9(13) ?
C34B C33B C32B . . 123.1(13) ?
C34B C33B H33B . . 118.4 ?
C32B C33B H33B . . 118.4 ?
C33B C34B C35B . . 118.0(13) ?
C33B C34B C38B . . 120.8(13) ?
C35B C34B C38B . . 121.2(14) ?
C34B C35B C36B . . 121.6(14) ?
C34B C35B H35B . . 119.2 ?
C36B C35B H35B . . 119.2 ?
C31B C36B C35B . . 118.7(13) ?
C31B C36B C39B . . 122.9(12) ?
C35B C36B C39B . . 118.4(13) ?
C32B C37B H37D . . 109.5 ?
C32B C37B H37E . . 109.5 ?
H37D C37B H37E . . 109.5 ?
C32B C37B H37F . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
C34B C38B H38D . . 109.5 ?
C34B C38B H38E . . 109.5 ?
H38D C38B H38E . . 109.5 ?
C34B C38B H38F . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
C36B C39B H39D . . 109.5 ?
C36B C39B H39E . . 109.5 ?
H39D C39B H39E . . 109.5 ?
C36B C39B H39F . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
C42B C41B C46B . . 112.6(11) ?
C42B C41B B3 . . 123.6(11) ?
C46B C41B B3 . . 123.8(11) ?
F42B C42B C41B . . 120.1(11) ?
F42B C42B C43B . . 114.4(10) ?
C41B C42B C43B . . 125.4(12) ?
F43B C43B C44B . . 121.9(12) ?
F43B C43B C42B . . 120.4(12) ?
C44B C43B C42B . . 117.6(12) ?
C45B C44B F44B . . 121.9(13) ?
C45B C44B C43B . . 119.1(13) ?
F44B C44B C43B . . 119.0(12) ?
C44B C45B F45B . . 119.9(12) ?
C44B C45B C46B . . 121.4(13) ?
F45B C45B C46B . . 118.6(12) ?
F46B C46B C45B . . 116.4(11) ?
F46B C46B C41B . . 119.5(11) ?
C45B C46B C41B . . 123.8(12) ?
C56B C51B C52B . . 111.7(14) ?
C56B C51B B3 . . 124.6(14) ?
C52B C51B B3 . . 123.4(12) ?
F52B C52B C53B . . 115.5(14) ?
F52B C52B C51B . . 120.2(14) ?
C53B C52B C51B . . 124.3(13) ?
F53B C53B C52B . . 121.0(14) ?
F53B C53B C54B . . 119.1(16) ?
C52B C53B C54B . . 119.8(17) ?
F54B C54B C53B . . 120.4(16) ?
F54B C54B C55B . . 120.3(13) ?
C53B C54B C55B . . 119.3(16) ?
F55B C55B C56B . . 123.5(14) ?
F55B C55B C54B . . 118.9(14) ?
C56B C55B C54B . . 117.6(13) ?
C55B C56B C51B . . 127.3(15) ?
C55B C56B F56B . . 113.9(11) ?
C51B C56B F56B . . 118.8(14) ?
C62B C61B C66B . . 113.5(13) ?
C62B C61B B4 . . 120.6(11) ?
C66B C61B B4 . . 125.7(13) ?
C61B C62B F62B . . 120.6(12) ?
C61B C62B C63B . . 125.0(13) ?
F62B C62B C63B . . 114.4(13) ?
F63B C63B C64B . . 122.5(14) ?
F63B C63B C62B . . 120.0(13) ?
C64B C63B C62B . . 117.4(15) ?
F64B C64B C65B . . 123.3(13) ?
F64B C64B C63B . . 117.8(14) ?
C65B C64B C63B . . 118.8(14) ?
C64B C65B C66B . . 121.5(13) ?
C64B C65B F65B . . 118.5(12) ?
C66B C65B F65B . . 119.9(13) ?
F66B C66B C65B . . 115.9(12) ?
F66B C66B C61B . . 120.8(12) ?
C65B C66B C61B . . 123.3(14) ?
C72B C71B C76B . . 113.0(14) ?
C72B C71B B4 . . 125.3(11) ?
C76B C71B B4 . . 121.7(13) ?
F72B C72B C73B . . 115.1(13) ?
F72B C72B C71B . . 120.3(13) ?
C73B C72B C71B . . 124.6(13) ?
F73B C73B C72B . . 119.9(14) ?
F73B C73B C74B . . 120.5(16) ?
C72B C73B C74B . . 119.7(16) ?
F74B C74B C75B . . 120.0(15) ?
F74B C74B C73B . . 121.2(16) ?
C75B C74B C73B . . 118.8(16) ?
F75B C75B C74B . . 120.0(15) ?
F75B C75B C76B . . 120.6(15) ?
C74B C75B C76B . . 119.3(15) ?
F76B C76B C75B . . 116.1(13) ?
F76B C76B C71B . . 119.3(14) ?
C75B C76B C71B . . 124.5(15) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5B B4 O1 C3A . . . . 68.1(17) ?
C61B B4 O1 C3A . . . . -175.9(12) ?
C71B B4 O1 C3A . . . . -57.3(16) ?
C5A B2 O2 C3B . . . . 69.3(16) ?
C61A B2 O2 C3B . . . . -54.5(17) ?
C71A B2 O2 C3B . . . . -174.7(11) ?
C4A P1 C1A C2A . . . . 81.8(8) ?
C11A P1 C1A C2A . . . . -161.3(8) ?
B1 P1 C1A C2A . . . . -39.3(8) ?
P1 C1A C2A C3A . . . . 20.8(12) ?
B4 O1 C3A C2A . . . . -6.(2) ?
B4 O1 C3A B1 . . . . 176.8(12) ?
C1A C2A C3A O1 . . . . -160.1(11) ?
C1A C2A C3A B1 . . . . 17.2(15) ?
C41A B1 C3A O1 . . . . -114.6(13) ?
C51A B1 C3A O1 . . . . 11.2(17) ?
P1 B1 C3A O1 . . . . 137.0(11) ?
C41A B1 C3A C2A . . . . 68.0(13) ?
C51A B1 C3A C2A . . . . -166.2(11) ?
P1 B1 C3A C2A . . . . -40.3(13) ?
C1A P1 C4A C5A . . . . -51.3(11) ?
C11A P1 C4A C5A . . . . -171.8(10) ?
B1 P1 C4A C5A . . . . 47.0(13) ?
P1 C4A C5A B2 . . . . 176.6(9) ?
O2 B2 C5A C4A . . . . 171.2(11) ?
C61A B2 C5A C4A . . . . -73.4(15) ?
C71A B2 C5A C4A . . . . 63.1(14) ?
C1A P1 C11A C16A . . . . -1.7(12) ?
C4A P1 C11A C16A . . . . 112.3(11) ?
B1 P1 C11A C16A . . . . -106.0(12) ?
C1A P1 C11A C12A . . . . 174.9(9) ?
C4A P1 C11A C12A . . . . -71.2(11) ?
B1 P1 C11A C12A . . . . 70.5(12) ?
C16A C11A C12A C13A . . . . 8.8(17) ?
P1 C11A C12A C13A . . . . -167.9(9) ?
C16A C11A C12A C21A . . . . -166.6(12) ?
P1 C11A C12A C21A . . . . 16.7(17) ?
C11A C12A C13A C14A . . . . -4.6(19) ?
C21A C12A C13A C14A . . . . 171.3(12) ?
C12A C13A C14A C15A . . . . -2.(2) ?
C13A C14A C15A C16A . . . . 5.(2) ?
C14A C15A C16A C11A . . . . 0.(2) ?
C14A C15A C16A C31A . . . . -174.5(13) ?
C12A C11A C16A C15A . . . . -6.4(18) ?
P1 C11A C16A C15A . . . . 170.1(10) ?
C12A C11A C16A C31A . . . . 167.2(12) ?
P1 C11A C16A C31A . . . . -16.4(18) ?
C13A C12A C21A C26A . . . . -93.7(14) ?
C11A C12A C21A C26A . . . . 81.7(16) ?
C13A C12A C21A C22A . . . . 73.9(16) ?
C11A C12A C21A C22A . . . . -110.7(15) ?
C26A C21A C22A C23A . . . . -6.5(19) ?
C12A C21A C22A C23A . . . . -173.8(12) ?
C26A C21A C22A C27A . . . . 170.0(13) ?
C12A C21A C22A C27A . . . . 3.(2) ?
C21A C22A C23A C24A . . . . 0.(2) ?
C27A C22A C23A C24A . . . . -176.3(14) ?
C22A C23A C24A C25A . . . . 3.(2) ?
C22A C23A C24A C28A . . . . -179.1(13) ?
C23A C24A C25A C26A . . . . -1.(2) ?
C28A C24A C25A C26A . . . . -178.4(13) ?
C22A C21A C26A C25A . . . . 9.0(19) ?
C12A C21A C26A C25A . . . . 177.0(11) ?
C22A C21A C26A C29A . . . . -166.0(12) ?
C12A C21A C26A C29A . . . . 2.0(19) ?
C24A C25A C26A C21A . . . . -5.5(19) ?
C24A C25A C26A C29A . . . . 169.8(12) ?
C15A C16A C31A C32A . . . . 94.0(15) ?
C11A C16A C31A C32A . . . . -79.7(16) ?
C15A C16A C31A C36A . . . . -77.4(16) ?
C11A C16A C31A C36A . . . . 109.0(16) ?
C36A C31A C32A C33A . . . . -5.7(19) ?
C16A C31A C32A C33A . . . . -177.3(12) ?
C36A C31A C32A C37A . . . . 173.3(12) ?
C16A C31A C32A C37A . . . . 1.7(19) ?
C31A C32A C33A C34A . . . . 3.(2) ?
C37A C32A C33A C34A . . . . -175.6(14) ?
C32A C33A C34A C35A . . . . -1.(2) ?
C32A C33A C34A C38A . . . . 177.9(15) ?
C33A C34A C35A C36A . . . . 0.(2) ?
C38A C34A C35A C36A . . . . -178.4(15) ?
C34A C35A C36A C31A . . . . -3.(2) ?
C34A C35A C36A C39A . . . . 179.7(14) ?
C32A C31A C36A C35A . . . . 5.(2) ?
C16A C31A C36A C35A . . . . 176.8(12) ?
C32A C31A C36A C39A . . . . -177.0(12) ?
C16A C31A C36A C39A . . . . -5.7(19) ?
C3A B1 C41A C46A . . . . 28.2(16) ?
C51A B1 C41A C46A . . . . -95.0(15) ?
P1 B1 C41A C46A . . . . 125.9(12) ?
C3A B1 C41A C42A . . . . -163.7(12) ?
C51A B1 C41A C42A . . . . 73.1(15) ?
P1 B1 C41A C42A . . . . -65.9(14) ?
C46A C41A C42A F42A . . . . 179.1(12) ?
B1 C41A C42A F42A . . . . 9.9(19) ?
C46A C41A C42A C43A . . . . -1.(2) ?
B1 C41A C42A C43A . . . . -169.6(13) ?
F42A C42A C43A F43A . . . . 3.(2) ?
C41A C42A C43A F43A . . . . -177.9(13) ?
F42A C42A C43A C44A . . . . -177.5(13) ?
C41A C42A C43A C44A . . . . 2.(2) ?
F43A C43A C44A F44A . . . . -1.(2) ?
C42A C43A C44A F44A . . . . 179.1(13) ?
F43A C43A C44A C45A . . . . 175.6(13) ?
C42A C43A C44A C45A . . . . -4.(2) ?
C43A C44A C45A F45A . . . . 179.7(14) ?
F44A C44A C45A F45A . . . . -4.(2) ?
C43A C44A C45A C46A . . . . 5.(2) ?
F44A C44A C45A C46A . . . . -178.2(13) ?
C42A C41A C46A F46A . . . . -176.6(12) ?
B1 C41A C46A F46A . . . . -7.2(19) ?
C42A C41A C46A C45A . . . . 1.(2) ?
B1 C41A C46A C45A . . . . 170.8(13) ?
F45A C45A C46A C41A . . . . -178.2(13) ?
C44A C45A C46A C41A . . . . -4.(2) ?
F45A C45A C46A F46A . . . . 0.0(19) ?
C44A C45A C46A F46A . . . . 174.4(12) ?
C3A B1 C51A C56A . . . . 74.0(15) ?
C41A B1 C51A C56A . . . . -164.7(11) ?
P1 B1 C51A C56A . . . . -32.7(16) ?
C3A B1 C51A C52A . . . . -101.6(13) ?
C41A B1 C51A C52A . . . . 19.7(17) ?
P1 B1 C51A C52A . . . . 151.7(10) ?
C56A C51A C52A F52A . . . . 178.9(11) ?
B1 C51A C52A F52A . . . . -5.1(18) ?
C56A C51A C52A C53A . . . . 0.8(18) ?
B1 C51A C52A C53A . . . . 176.7(12) ?
F52A C52A C53A F53A . . . . 0.2(18) ?
C51A C52A C53A F53A . . . . 178.4(11) ?
F52A C52A C53A C54A . . . . -178.9(12) ?
C51A C52A C53A C54A . . . . -1.(2) ?
C52A C53A C54A C55A . . . . 1.(2) ?
F53A C53A C54A C55A . . . . -178.0(12) ?
C52A C53A C54A F54A . . . . 180.0(12) ?
F53A C53A C54A F54A . . . . 1.(2) ?
F54A C54A C55A F55A . . . . 3.(2) ?
C53A C54A C55A F55A . . . . -178.4(12) ?
F54A C54A C55A C56A . . . . 179.5(11) ?
C53A C54A C55A C56A . . . . -2.(2) ?
C52A C51A C56A F56A . . . . -179.6(10) ?
B1 C51A C56A F56A . . . . 4.5(18) ?
C52A C51A C56A C55A . . . . -1.3(18) ?
B1 C51A C56A C55A . . . . -177.2(11) ?
F55A C55A C56A F56A . . . . -3.1(16) ?
C54A C55A C56A F56A . . . . -179.8(11) ?
F55A C55A C56A C51A . . . . 178.5(11) ?
C54A C55A C56A C51A . . . . 1.8(19) ?
C5A B2 C61A C62A . . . . -8.(2) ?
O2 B2 C61A C62A . . . . 110.1(14) ?
C71A B2 C61A C62A . . . . -142.5(14) ?
C5A B2 C61A C66A . . . . 175.3(12) ?
O2 B2 C61A C66A . . . . -66.2(15) ?
C71A B2 C61A C66A . . . . 41.2(17) ?
C66A C61A C62A F62A . . . . 178.5(11) ?
B2 C61A C62A F62A . . . . 2.(2) ?
C66A C61A C62A C63A . . . . 4.(2) ?
B2 C61A C62A C63A . . . . -172.9(13) ?
F62A C62A C63A F63A . . . . 0.7(18) ?
C61A C62A C63A F63A . . . . 175.9(12) ?
F62A C62A C63A C64A . . . . -177.9(11) ?
C61A C62A C63A C64A . . . . -3.(2) ?
F63A C63A C64A C65A . . . . -178.1(12) ?
C62A C63A C64A C65A . . . . 0.(2) ?
F63A C63A C64A F64A . . . . 2.3(19) ?
C62A C63A C64A F64A . . . . -179.2(12) ?
F64A C64A C65A F65A . . . . 0.(2) ?
C63A C64A C65A F65A . . . . -179.5(12) ?
F64A C64A C65A C66A . . . . 180.0(13) ?
C63A C64A C65A C66A . . . . 0.(2) ?
F65A C65A C66A F66A . . . . -4.(2) ?
C64A C65A C66A F66A . . . . 175.9(12) ?
F65A C65A C66A C61A . . . . -179.4(13) ?
C64A C65A C66A C61A . . . . 1.(2) ?
C62A C61A C66A F66A . . . . -177.5(11) ?
B2 C61A C66A F66A . . . . -0.8(18) ?
C62A C61A C66A C65A . . . . -3.(2) ?
B2 C61A C66A C65A . . . . 174.1(13) ?
C5A B2 C71A C76A . . . . 67.9(16) ?
O2 B2 C71A C76A . . . . -46.2(15) ?
C61A B2 C71A C76A . . . . -155.8(13) ?
C5A B2 C71A C72A . . . . -115.0(15) ?
O2 B2 C71A C72A . . . . 130.9(13) ?
C61A B2 C71A C72A . . . . 21.(2) ?
C76A C71A C72A F72A . . . . -175.4(12) ?
B2 C71A C72A F72A . . . . 7.(2) ?
C76A C71A C72A C73A . . . . 3.(2) ?
B2 C71A C72A C73A . . . . -174.0(14) ?
F72A C72A C73A C74A . . . . 178.9(15) ?
C71A C72A C73A C74A . . . . 0.(3) ?
F72A C72A C73A F73A . . . . -2.(2) ?
C71A C72A C73A F73A . . . . 179.7(13) ?
F73A C73A C74A F74A . . . . 0.(3) ?
C72A C73A C74A F74A . . . . 179.1(16) ?
F73A C73A C74A C75A . . . . 176.5(14) ?
C72A C73A C74A C75A . . . . -4.(3) ?
C73A C74A C75A F75A . . . . -179.6(15) ?
F74A C74A C75A F75A . . . . -3.(2) ?
C73A C74A C75A C76A . . . . 4.(2) ?
F74A C74A C75A C76A . . . . -178.8(14) ?
F75A C75A C76A F76A . . . . 3.(2) ?
C74A C75A C76A F76A . . . . 179.2(13) ?
F75A C75A C76A C71A . . . . -176.8(13) ?
C74A C75A C76A C71A . . . . -1.(2) ?
C72A C71A C76A F76A . . . . 177.2(12) ?
B2 C71A C76A F76A . . . . -5.4(19) ?
C72A C71A C76A C75A . . . . -3.(2) ?
B2 C71A C76A C75A . . . . 174.4(14) ?
C4B P2 C1B C2B . . . . 82.5(9) ?
C11B P2 C1B C2B . . . . -160.3(8) ?
B3 P2 C1B C2B . . . . -39.2(9) ?
P2 C1B C2B C3B . . . . 20.8(12) ?
B2 O2 C3B C2B . . . . -7.1(19) ?
B2 O2 C3B B3 . . . . 177.4(11) ?
C1B C2B C3B O2 . . . . -159.6(11) ?
C1B C2B C3B B3 . . . . 15.9(14) ?
C51B B3 C3B O2 . . . . 8.9(17) ?
C41B B3 C3B O2 . . . . -116.1(13) ?
P2 B3 C3B O2 . . . . 136.6(10) ?
C51B B3 C3B C2B . . . . -166.8(11) ?
C41B B3 C3B C2B . . . . 68.2(14) ?
P2 B3 C3B C2B . . . . -39.1(11) ?
C11B P2 C4B C5B . . . . -168.6(10) ?
C1B P2 C4B C5B . . . . -49.1(12) ?
B3 P2 C4B C5B . . . . 51.3(13) ?
P2 C4B C5B B4 . . . . 176.3(10) ?
O1 B4 C5B C4B . . . . 169.9(11) ?
C61B B4 C5B C4B . . . . 62.2(15) ?
C71B B4 C5B C4B . . . . -72.3(15) ?
C4B P2 C11B C12B . . . . 119.7(11) ?
C1B P2 C11B C12B . . . . 5.8(13) ?
B3 P2 C11B C12B . . . . -99.1(12) ?
C4B P2 C11B C16B . . . . -70.6(11) ?
C1B P2 C11B C16B . . . . 175.5(10) ?
B3 P2 C11B C16B . . . . 70.6(11) ?
C16B C11B C12B C13B . . . . -5.3(19) ?
P2 C11B C12B C13B . . . . 164.3(10) ?
C16B C11B C12B C21B . . . . 164.9(12) ?
P2 C11B C12B C21B . . . . -25.6(19) ?
C11B C12B C13B C14B . . . . 0.(2) ?
C21B C12B C13B C14B . . . . -171.6(12) ?
C12B C13B C14B C15B . . . . 5.(2) ?
C13B C14B C15B C16B . . . . -5.(2) ?
C14B C15B C16B C11B . . . . -1.(2) ?
C14B C15B C16B C31B . . . . 170.5(13) ?
C12B C11B C16B C15B . . . . 5.9(19) ?
P2 C11B C16B C15B . . . . -164.2(11) ?
C12B C11B C16B C31B . . . . -164.5(13) ?
P2 C11B C16B C31B . . . . 25.4(18) ?
C13B C12B C21B C22B . . . . 104.7(14) ?
C11B C12B C21B C22B . . . . -65.8(18) ?
C13B C12B C21B C26B . . . . -70.9(16) ?
C11B C12B C21B C26B . . . . 118.6(15) ?
C26B C21B C22B C23B . . . . -1.9(18) ?
C12B C21B C22B C23B . . . . -177.6(12) ?
C26B C21B C22B C27B . . . . 175.3(11) ?
C12B C21B C22B C27B . . . . -0.5(18) ?
C21B C22B C23B C24B . . . . 0.(2) ?
C27B C22B C23B C24B . . . . -177.7(13) ?
C22B C23B C24B C25B . . . . 2.(2) ?
C22B C23B C24B C28B . . . . 178.8(14) ?
C23B C24B C25B C26B . . . . -2.(2) ?
C28B C24B C25B C26B . . . . -178.6(14) ?
C24B C25B C26B C21B . . . . 0.(2) ?
C24B C25B C26B C29B . . . . -177.8(13) ?
C22B C21B C26B C25B . . . . 2.1(18) ?
C12B C21B C26B C25B . . . . 177.9(12) ?
C22B C21B C26B C29B . . . . 179.6(12) ?
C12B C21B C26B C29B . . . . -4.7(19) ?
C15B C16B C31B C36B . . . . 74.3(17) ?
C11B C16B C31B C36B . . . . -115.0(16) ?
C15B C16B C31B C32B . . . . -90.3(15) ?
C11B C16B C31B C32B . . . . 80.4(16) ?
C36B C31B C32B C33B . . . . 8.7(18) ?
C16B C31B C32B C33B . . . . 173.8(11) ?
C36B C31B C32B C37B . . . . -166.0(12) ?
C16B C31B C32B C37B . . . . -0.9(17) ?
C31B C32B C33B C34B . . . . -1.3(19) ?
C37B C32B C33B C34B . . . . 173.5(13) ?
C32B C33B C34B C35B . . . . -4.(2) ?
C32B C33B C34B C38B . . . . 179.0(12) ?
C33B C34B C35B C36B . . . . 1.3(19) ?
C38B C34B C35B C36B . . . . 178.7(12) ?
C32B C31B C36B C35B . . . . -10.9(18) ?
C16B C31B C36B C35B . . . . -175.0(11) ?
C32B C31B C36B C39B . . . . 167.4(11) ?
C16B C31B C36B C39B . . . . 3.3(19) ?
C34B C35B C36B C31B . . . . 6.0(19) ?
C34B C35B C36B C39B . . . . -172.4(12) ?
C51B B3 C41B C42B . . . . 71.5(18) ?
C3B B3 C41B C42B . . . . -165.5(14) ?
P2 B3 C41B C42B . . . . -68.9(16) ?
C51B B3 C41B C46B . . . . -105.0(16) ?
C3B B3 C41B C46B . . . . 18.(2) ?
P2 B3 C41B C46B . . . . 114.6(14) ?
C46B C41B C42B F42B . . . . 179.4(13) ?
B3 C41B C42B F42B . . . . 3.(2) ?
C46B C41B C42B C43B . . . . -2.(2) ?
B3 C41B C42B C43B . . . . -178.4(15) ?
F42B C42B C43B F43B . . . . 1.(2) ?
C41B C42B C43B F43B . . . . -177.9(14) ?
F42B C42B C43B C44B . . . . 179.1(14) ?
C41B C42B C43B C44B . . . . 0.(2) ?
F43B C43B C44B C45B . . . . -179.2(15) ?
C42B C43B C44B C45B . . . . 3.(2) ?
F43B C43B C44B F44B . . . . 3.(2) ?
C42B C43B C44B F44B . . . . -175.0(14) ?
F44B C44B C45B F45B . . . . -4.(3) ?
C43B C44B C45B F45B . . . . 178.1(15) ?
F44B C44B C45B C46B . . . . 173.6(15) ?
C43B C44B C45B C46B . . . . -4.(3) ?
C44B C45B C46B F46B . . . . 176.2(15) ?
F45B C45B C46B F46B . . . . -6.(2) ?
C44B C45B C46B C41B . . . . 3.(3) ?
F45B C45B C46B C41B . . . . -179.6(15) ?
C42B C41B C46B F46B . . . . -173.1(13) ?
B3 C41B C46B F46B . . . . 4.(2) ?
C42B C41B C46B C45B . . . . 0.(2) ?
B3 C41B C46B C45B . . . . 177.1(15) ?
C3B B3 C51B C56B . . . . 74.3(16) ?
C41B B3 C51B C56B . . . . -165.6(12) ?
P2 B3 C51B C56B . . . . -33.2(18) ?
C3B B3 C51B C52B . . . . -99.5(15) ?
C41B B3 C51B C52B . . . . 20.5(18) ?
P2 B3 C51B C52B . . . . 153.0(11) ?
C56B C51B C52B F52B . . . . -178.5(12) ?
B3 C51B C52B F52B . . . . -4.(2) ?
C56B C51B C52B C53B . . . . 2.(2) ?
B3 C51B C52B C53B . . . . 176.4(14) ?
F52B C52B C53B F53B . . . . 1.(2) ?
C51B C52B C53B F53B . . . . -179.0(13) ?
F52B C52B C53B C54B . . . . 178.0(13) ?
C51B C52B C53B C54B . . . . -2.(2) ?
F53B C53B C54B F54B . . . . -2.(2) ?
C52B C53B C54B F54B . . . . -178.9(13) ?
F53B C53B C54B C55B . . . . 178.8(13) ?
C52B C53B C54B C55B . . . . 2.(2) ?
F54B C54B C55B F55B . . . . -1.(2) ?
C53B C54B C55B F55B . . . . 178.5(13) ?
F54B C54B C55B C56B . . . . 179.5(12) ?
C53B C54B C55B C56B . . . . -2.(2) ?
F55B C55B C56B C51B . . . . -178.8(12) ?
C54B C55B C56B C51B . . . . 1.(2) ?
F55B C55B C56B F56B . . . . 1.5(18) ?
C54B C55B C56B F56B . . . . -178.5(12) ?
C52B C51B C56B C55B . . . . -1.(2) ?
B3 C51B C56B C55B . . . . -175.8(13) ?
C52B C51B C56B F56B . . . . 178.4(11) ?
B3 C51B C56B F56B . . . . 3.9(19) ?
C5B B4 C61B C62B . . . . 71.9(15) ?
O1 B4 C61B C62B . . . . -42.5(14) ?
C71B B4 C61B C62B . . . . -152.6(12) ?
C5B B4 C61B C66B . . . . -112.6(14) ?
O1 B4 C61B C66B . . . . 132.9(12) ?
C71B B4 C61B C66B . . . . 22.8(17) ?
C66B C61B C62B F62B . . . . 174.1(11) ?
B4 C61B C62B F62B . . . . -10.0(18) ?
C66B C61B C62B C63B . . . . -5.5(19) ?
B4 C61B C62B C63B . . . . 170.4(12) ?
C61B C62B C63B F63B . . . . -176.6(13) ?
F62B C62B C63B F63B . . . . 3.8(18) ?
C61B C62B C63B C64B . . . . 1.(2) ?
F62B C62B C63B C64B . . . . -178.9(12) ?
F63B C63B C64B F64B . . . . -1.(2) ?
C62B C63B C64B F64B . . . . -178.1(11) ?
F63B C63B C64B C65B . . . . -177.8(12) ?
C62B C63B C64B C65B . . . . 5.(2) ?
F64B C64B C65B C66B . . . . 177.8(12) ?
C63B C64B C65B C66B . . . . -5.(2) ?
F64B C64B C65B F65B . . . . -0.1(19) ?
C63B C64B C65B F65B . . . . 176.6(12) ?
C64B C65B C66B F66B . . . . 179.5(11) ?
F65B C65B C66B F66B . . . . -2.6(17) ?
C64B C65B C66B C61B . . . . 0.(2) ?
F65B C65B C66B C61B . . . . 178.0(11) ?
C62B C61B C66B F66B . . . . -174.2(11) ?
B4 C61B C66B F66B . . . . 10.1(19) ?
C62B C61B C66B C65B . . . . 5.2(19) ?
B4 C61B C66B C65B . . . . -170.5(12) ?
C5B B4 C71B C72B . . . . -10.4(18) ?
O1 B4 C71B C72B . . . . 110.0(13) ?
C61B B4 C71B C72B . . . . -143.3(12) ?
C5B B4 C71B C76B . . . . 172.0(11) ?
O1 B4 C71B C76B . . . . -67.6(14) ?
C61B B4 C71B C76B . . . . 39.1(17) ?
C76B C71B C72B F72B . . . . 177.1(11) ?
B4 C71B C72B F72B . . . . -0.7(19) ?
C76B C71B C72B C73B . . . . -2.4(19) ?
B4 C71B C72B C73B . . . . 179.8(13) ?
F72B C72B C73B F73B . . . . 1.6(19) ?
C71B C72B C73B F73B . . . . -178.9(12) ?
F72B C72B C73B C74B . . . . -178.1(12) ?
C71B C72B C73B C74B . . . . 1.(2) ?
F73B C73B C74B F74B . . . . 1.(2) ?
C72B C73B C74B F74B . . . . -179.3(13) ?
F73B C73B C74B C75B . . . . 179.8(13) ?
C72B C73B C74B C75B . . . . -1.(2) ?
F74B C74B C75B F75B . . . . -2.(2) ?
C73B C74B C75B F75B . . . . 179.8(13) ?
F74B C74B C75B C76B . . . . 179.7(13) ?
C73B C74B C75B C76B . . . . 1.(2) ?
F75B C75B C76B F76B . . . . 0.(2) ?
C74B C75B C76B F76B . . . . 178.6(12) ?
F75B C75B C76B C71B . . . . 178.9(12) ?
C74B C75B C76B C71B . . . . -2.(2) ?
C72B C71B C76B F76B . . . . -178.0(11) ?
B4 C71B C76B F76B . . . . -0.1(19) ?
C72B C71B C76B C75B . . . . 3.(2) ?
B4 C71B C76B C75B . . . . -179.2(13) ?



#=============================================================================
#  end of cif data for "erk8532"  (compound 17a)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erk8595
_database_code_depnum_ccdc_archive 'CCDC 1549701'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H62 B4 F40 O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2016.55

_chemical_melting_point          ?

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

_cell_length_a                   11.1630(5)
_cell_length_b                   16.2067(8)
_cell_length_c                   24.8378(11)
_cell_angle_alpha                76.4320(10)
_cell_angle_beta                 87.505(2)
_cell_angle_gamma                76.034(2)
_cell_volume                     4238.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.3783
_cell_measurement_theta_max      27.4771
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032

_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison,
Wisconsin, USA.'
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            80163
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31

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

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

_reflns_number_total             17300
_reflns_number_gt                13572
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0860
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         17300
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+3.3571P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.52058(4) 0.90587(3) 0.28219(2) 0.00961(10) Uani d . . . 1 . .
B B1 0.50033(19) 0.95618(13) 0.19784(8) 0.0118(4) Uani d . . . 1 . .
B B2 0.72811(19) 0.68167(13) 0.39796(8) 0.0110(4) Uani d . . . 1 . .
O O1 0.51954(11) 0.83922(7) 0.14471(5) 0.0111(3) Uani d . . . 1 . .
C C1A 0.38732(16) 0.85728(11) 0.28084(7) 0.0119(4) Uani d . . . 1 . .
H H101 0.3824 0.8139 0.3158 0.014 Uiso calc U . R 1 . .
H H102 0.309 0.9029 0.2749 0.014 Uiso calc U . R 1 . .
C C2A 0.41382(17) 0.81311(11) 0.23170(7) 0.0119(4) Uani d . . . 1 . .
H H201 0.4669 0.7535 0.2442 0.014 Uiso calc U . R 1 . .
H H202 0.3354 0.8081 0.2171 0.014 Uiso calc U . R 1 . .
C C3A 0.47724(16) 0.86579(11) 0.18683(7) 0.0108(4) Uani d . . . 1 . .
C C4A 0.64455(16) 0.80864(11) 0.30982(7) 0.0110(4) Uani d . . . 1 . .
H H401 0.6607 0.7708 0.283 0.013 Uiso calc U . R 1 . .
H H402 0.7211 0.8272 0.3141 0.013 Uiso calc U . R 1 . .
C C5A 0.61190(16) 0.75571(11) 0.36597(7) 0.0110(4) Uani d . . . 1 . .
H H501 0.5465 0.7269 0.36 0.013 Uiso calc U . R 1 . .
H H502 0.5779 0.7964 0.39 0.013 Uiso calc U . R 1 . .
C C11A 0.51075(16) 0.98248(11) 0.32686(7) 0.0110(4) Uani d . . . 1 . .
C C12A 0.60355(17) 1.03064(11) 0.32043(7) 0.0124(4) Uani d . . . 1 . .
C C13A 0.59297(17) 1.09629(11) 0.34895(7) 0.0145(4) Uani d . . . 1 . .
H H13A 0.6548 1.1286 0.3443 0.017 Uiso calc U . R 1 . .
C C14A 0.49547(18) 1.11645(12) 0.38393(7) 0.0151(4) Uani d . . . 1 . .
C C15A 0.40976(18) 1.06548(12) 0.39169(8) 0.0166(4) Uani d . . . 1 . .
H H15A 0.3437 1.0774 0.4163 0.02 Uiso calc U . R 1 . .
C C16A 0.41532(17) 0.99791(11) 0.36536(7) 0.0130(4) Uani d . . . 1 . .
C C17A 0.72086(16) 1.00973(11) 0.28722(7) 0.0134(4) Uani d . . . 1 . .
H H17A 0.7091 0.9689 0.2644 0.016 Uiso calc U . R 1 . .
C C18A 0.82968(18) 0.96186(13) 0.32756(8) 0.0200(4) Uani d . . . 1 . .
H H18A 0.8484 1.0023 0.3479 0.03 Uiso calc U . R 1 . .
H H18B 0.9023 0.9402 0.3067 0.03 Uiso calc U . R 1 . .
H H18C 0.8076 0.9125 0.3538 0.03 Uiso calc U . R 1 . .
C C19A 0.75404(18) 1.08890(12) 0.24797(8) 0.0172(4) Uani d . . . 1 . .
H H19A 0.6866 1.1181 0.2211 0.026 Uiso calc U . R 1 . .
H H19B 0.8298 1.0695 0.2283 0.026 Uiso calc U . R 1 . .
H H19C 0.767 1.1298 0.2694 0.026 Uiso calc U . R 1 . .
C C20A 0.47890(19) 1.18956(12) 0.41428(8) 0.0194(4) Uani d . . . 1 . .
H H20A 0.4621 1.1645 0.4539 0.023 Uiso calc U . R 1 . .
C C21A 0.5917(2) 1.22614(14) 0.41393(9) 0.0264(5) Uani d . . . 1 . .
H H21A 0.6636 1.1783 0.4277 0.04 Uiso calc U . R 1 . .
H H21B 0.5777 1.2677 0.4378 0.04 Uiso calc U . R 1 . .
H H21C 0.6068 1.256 0.376 0.04 Uiso calc U . R 1 . .
C C22A 0.3646(2) 1.26227(13) 0.39136(9) 0.0260(5) Uani d . . . 1 . .
H H22A 0.3761 1.2867 0.352 0.039 Uiso calc U . R 1 . .
H H22B 0.3533 1.3084 0.4118 0.039 Uiso calc U . R 1 . .
H H22C 0.2915 1.238 0.3957 0.039 Uiso calc U . R 1 . .
C C23A 0.31937(17) 0.94429(12) 0.38255(8) 0.0151(4) Uani d . . . 1 . .
H H23A 0.342 0.893 0.3652 0.018 Uiso calc U . R 1 . .
C C24A 0.32127(19) 0.90892(13) 0.44537(8) 0.0206(4) Uani d . . . 1 . .
H H24A 0.2889 0.9573 0.4634 0.031 Uiso calc U . R 1 . .
H H24B 0.4063 0.8804 0.4582 0.031 Uiso calc U . R 1 . .
H H24C 0.2699 0.8665 0.4548 0.031 Uiso calc U . R 1 . .
C C25A 0.19049(18) 0.99709(14) 0.36082(9) 0.0246(5) Uani d . . . 1 . .
H H25A 0.1636 1.0461 0.3788 0.037 Uiso calc U . R 1 . .
H H25B 0.1322 0.9594 0.369 0.037 Uiso calc U . R 1 . .
H H25C 0.1933 1.0196 0.3207 0.037 Uiso calc U . R 1 . .
C C31A 0.37164(17) 1.03209(11) 0.19483(7) 0.0121(4) Uani d . . . 1 . .
C C32A 0.36943(17) 1.11220(12) 0.20709(7) 0.0138(4) Uani d . . . 1 . .
C C33A 0.26470(18) 1.17915(12) 0.20436(8) 0.0172(4) Uani d . . . 1 . .
C C34A 0.15353(18) 1.16851(12) 0.18848(8) 0.0178(4) Uani d . . . 1 . .
C C35A 0.14977(17) 1.09093(12) 0.17596(8) 0.0159(4) Uani d . . . 1 . .
C C36A 0.25713(17) 1.02578(11) 0.17894(7) 0.0137(4) Uani d . . . 1 . .
C C41A 0.61128(16) 0.98668(11) 0.16108(7) 0.0118(4) Uani d . . . 1 . .
C C42A 0.59675(17) 1.06123(11) 0.11803(8) 0.0141(4) Uani d . . . 1 . .
C C43A 0.69380(18) 1.08733(12) 0.08836(7) 0.0155(4) Uani d . . . 1 . .
C C44A 0.81310(18) 1.03927(12) 0.10057(8) 0.0166(4) Uani d . . . 1 . .
C C45A 0.83282(17) 0.96344(12) 0.14170(8) 0.0154(4) Uani d . . . 1 . .
C C46A 0.73276(17) 0.93855(11) 0.16902(7) 0.0131(4) Uani d . . . 1 . .
C C51A 0.82714(16) 0.73029(11) 0.41632(7) 0.0114(4) Uani d . . . 1 . .
C C52A 0.79008(17) 0.77822(12) 0.45651(8) 0.0164(4) Uani d . . . 1 . .
C C53A 0.85922(18) 0.82619(12) 0.47489(8) 0.0181(4) Uani d . . . 1 . .
C C54A 0.97384(18) 0.82868(12) 0.45279(8) 0.0160(4) Uani d . . . 1 . .
C C55A 1.01684(17) 0.78174(12) 0.41356(8) 0.0156(4) Uani d . . . 1 . .
C C56A 0.94364(17) 0.73481(11) 0.39613(7) 0.0126(4) Uani d . . . 1 . .
C C61A 0.69368(16) 0.61308(11) 0.45292(7) 0.0112(4) Uani d . . . 1 . .
C C62A 0.57959(17) 0.61905(11) 0.47836(8) 0.0135(4) Uani d . . . 1 . .
C C63A 0.55925(17) 0.56295(12) 0.52729(8) 0.0159(4) Uani d . . . 1 . .
C C64A 0.65479(19) 0.49596(12) 0.55273(8) 0.0182(4) Uani d . . . 1 . .
C C65A 0.76988(18) 0.48687(12) 0.52941(8) 0.0195(4) Uani d . . . 1 . .
C C66A 0.78715(17) 0.54520(12) 0.48133(8) 0.0153(4) Uani d . . . 1 . .
P P2 0.72817(4) 0.53745(3) 0.23247(2) 0.00928(10) Uani d . . . 1 . .
B B3 0.85802(19) 0.51499(13) 0.29434(8) 0.0107(4) Uani d . . . 1 . .
B B4 0.49797(19) 0.75852(13) 0.12220(9) 0.0121(4) Uani d . . . 1 . .
O O2 0.80157(11) 0.62162(7) 0.35775(5) 0.0098(3) Uani d . . . 1 . .
C C1B 0.60955(16) 0.52432(11) 0.28579(7) 0.0111(4) Uani d . . . 1 . .
H H111 0.5257 0.5464 0.269 0.013 Uiso calc U . R 1 . .
H H112 0.6203 0.4621 0.305 0.013 Uiso calc U . R 1 . .
C C2B 0.62963(16) 0.57852(11) 0.32610(7) 0.0115(4) Uani d . . . 1 . .
H H211 0.5821 0.6397 0.313 0.014 Uiso calc U . R 1 . .
H H212 0.5991 0.5548 0.3631 0.014 Uiso calc U . R 1 . .
C C3B 0.76451(16) 0.57643(11) 0.33036(7) 0.0099(4) Uani d . . . 1 . .
C C4B 0.67096(16) 0.65073(11) 0.19293(7) 0.0109(4) Uani d . . . 1 . .
H H411 0.6675 0.6909 0.2178 0.013 Uiso calc U . R 1 . .
H H412 0.7296 0.6644 0.163 0.013 Uiso calc U . R 1 . .
C C5B 0.54244(16) 0.66628(11) 0.16743(7) 0.0112(4) Uani d . . . 1 . .
H H511 0.4816 0.6639 0.1976 0.013 Uiso calc U . R 1 . .
H H512 0.542 0.618 0.1494 0.013 Uiso calc U . R 1 . .
C C11B 0.74375(17) 0.47009(11) 0.18124(7) 0.0118(4) Uani d . . . 1 . .
C C12B 0.84574(17) 0.47332(11) 0.14510(7) 0.0134(4) Uani d . . . 1 . .
C C13B 0.86202(18) 0.42591(12) 0.10436(8) 0.0192(4) Uani d . . . 1 . .
H H13B 0.9322 0.4265 0.0813 0.023 Uiso calc U . R 1 . .
C C15B 0.68042(19) 0.37641(13) 0.13086(8) 0.0202(4) Uani d . . . 1 . .
H H15B 0.624 0.3432 0.1259 0.024 Uiso calc U . R 1 . .
C C16B 0.65878(17) 0.42163(11) 0.17313(8) 0.0144(4) Uani d . . . 1 . .
C C17B 0.93234(16) 0.53360(11) 0.14293(8) 0.0134(4) Uani d . . . 1 . .
H H17B 0.9118 0.5636 0.1742 0.016 Uiso calc U . R 1 . .
C C18B 1.06990(18) 0.48683(13) 0.14769(8) 0.0200(4) Uani d . . . 1 . .
H H18D 1.0856 0.4427 0.1827 0.03 Uiso calc U . R 1 . .
H H18E 1.1194 0.5295 0.1467 0.03 Uiso calc U . R 1 . .
H H18F 1.0925 0.4584 0.1167 0.03 Uiso calc U . R 1 . .
C C19B 0.90594(18) 0.60352(12) 0.08815(8) 0.0183(4) Uani d . . . 1 . .
H H19D 0.9329 0.5762 0.057 0.027 Uiso calc U . R 1 . .
H H19E 0.9509 0.6485 0.0881 0.027 Uiso calc U . R 1 . .
H H19F 0.8172 0.6303 0.0845 0.027 Uiso calc U . R 1 . .
C C14B 0.78021(19) 0.37774(13) 0.09578(8) 0.0221(4) Uani d . . . 1 . .
C C20B 0.7935(2) 0.33462(15) 0.04687(9) 0.0302(5) Uani d . . . 1 . .
H H20B 0.733 0.2971 0.0514 0.036 Uiso calc U . R 1 . .
C C21B 0.9232(2) 0.27612(15) 0.04488(10) 0.0356(6) Uani d . . . 1 . .
H H21D 0.9838 0.3121 0.0384 0.053 Uiso calc U . R 1 . .
H H21E 0.9265 0.2459 0.0148 0.053 Uiso calc U . R 1 . .
H H21F 0.9421 0.2329 0.0802 0.053 Uiso calc U . R 1 . .
C C22B 0.7623(2) 0.40388(16) -0.00733(10) 0.0366(6) Uani d . . . 1 . .
H H22D 0.6784 0.4395 -0.0057 0.055 Uiso calc U . R 1 . .
H H22E 0.7677 0.3752 -0.0383 0.055 Uiso calc U . R 1 . .
H H22F 0.821 0.4413 -0.0128 0.055 Uiso calc U . R 1 . .
C C23B 0.54205(17) 0.41456(12) 0.20655(8) 0.0172(4) Uani d . . . 1 . .
H H23B 0.5256 0.461 0.2281 0.021 Uiso calc U . R 1 . .
C C24B 0.4282(2) 0.42976(16) 0.16990(10) 0.0313(5) Uani d . . . 1 . .
H H24D 0.4211 0.484 0.1414 0.047 Uiso calc U . R 1 . .
H H24E 0.354 0.4343 0.1927 0.047 Uiso calc U . R 1 . .
H H24F 0.4366 0.3807 0.1522 0.047 Uiso calc U . R 1 . .
C C25B 0.5624(2) 0.32684(16) 0.24787(10) 0.0372(6) Uani d . . . 1 . .
H H25D 0.577 0.2799 0.2279 0.056 Uiso calc U . R 1 . .
H H25E 0.4891 0.3249 0.2709 0.056 Uiso calc U . R 1 . .
H H25F 0.6342 0.3191 0.2715 0.056 Uiso calc U . R 1 . .
C C31B 0.87102(16) 0.41143(11) 0.32483(7) 0.0116(4) Uani d . . . 1 . .
C C32B 0.83672(16) 0.38262(11) 0.37894(8) 0.0130(4) Uani d . . . 1 . .
C C33B 0.85471(18) 0.29562(12) 0.40641(8) 0.0179(4) Uani d . . . 1 . .
C C34B 0.90742(19) 0.23200(12) 0.37882(8) 0.0203(4) Uani d . . . 1 . .
C C35B 0.94296(18) 0.25641(12) 0.32480(8) 0.0195(4) Uani d . . . 1 . .
C C36B 0.92545(17) 0.34377(12) 0.29931(7) 0.0146(4) Uani d . . . 1 . .
C C41B 0.98800(16) 0.54362(11) 0.28266(7) 0.0111(4) Uani d . . . 1 . .
C C42B 0.98948(16) 0.63023(11) 0.25889(7) 0.0118(4) Uani d . . . 1 . .
C C43B 1.09280(17) 0.66378(11) 0.25404(7) 0.0142(4) Uani d . . . 1 . .
C C44B 1.20429(17) 0.60895(12) 0.27368(8) 0.0154(4) Uani d . . . 1 . .
C C45B 1.21034(16) 0.52194(12) 0.29617(8) 0.0155(4) Uani d . . . 1 . .
C C46B 1.10412(17) 0.49147(11) 0.30079(8) 0.0152(4) Uani d . . . 1 . .
C C51B 0.35161(16) 0.78876(11) 0.10542(7) 0.0112(4) Uani d . . . 1 . .
C C52B 0.30484(17) 0.87083(12) 0.07072(8) 0.0143(4) Uani d . . . 1 . .
C C53B 0.18305(18) 0.90255(12) 0.05371(8) 0.0173(4) Uani d . . . 1 . .
C C54B 0.10080(17) 0.85098(13) 0.07049(8) 0.0179(4) Uani d . . . 1 . .
C C55B 0.14138(18) 0.76984(12) 0.10521(8) 0.0173(4) Uani d . . . 1 . .
C C56B 0.26424(17) 0.74021(11) 0.12123(7) 0.0144(4) Uani d . . . 1 . .
C C61B 0.57921(16) 0.75709(11) 0.06588(7) 0.0127(4) Uani d . . . 1 . .
C C62B 0.56096(17) 0.70073(12) 0.03401(8) 0.0163(4) Uani d . . . 1 . .
C C63B 0.62173(19) 0.69146(13) -0.01450(8) 0.0203(4) Uani d . . . 1 . .
C C64B 0.70567(19) 0.74071(13) -0.03387(8) 0.0196(4) Uani d . . . 1 . .
C C65B 0.72716(18) 0.79819(12) -0.00476(8) 0.0183(4) Uani d . . . 1 . .
C C66B 0.66492(17) 0.80505(12) 0.04419(8) 0.0156(4) Uani d . . . 1 . .
F F32A 0.47586(10) 1.12913(7) 0.21966(5) 0.0189(2) Uani d . . . 1 . .
F F33A 0.27099(11) 1.25511(7) 0.21562(5) 0.0264(3) Uani d . . . 1 . .
F F34A 0.05194(10) 1.23368(7) 0.18347(5) 0.0258(3) Uani d . . . 1 . .
F F35A 0.04247(10) 1.07892(7) 0.16062(5) 0.0248(3) Uani d . . . 1 . .
F F36A 0.24535(10) 0.95203(7) 0.16480(5) 0.0186(2) Uani d . . . 1 . .
F F42A 0.48351(10) 1.11306(7) 0.10299(4) 0.0214(3) Uani d . . . 1 . .
F F43A 0.67184(11) 1.16046(7) 0.04739(5) 0.0229(3) Uani d . . . 1 . .
F F44A 0.90793(10) 1.06540(8) 0.07290(5) 0.0232(3) Uani d . . . 1 . .
F F45A 0.94788(10) 0.91546(7) 0.15561(5) 0.0227(3) Uani d . . . 1 . .
F F46A 0.75808(10) 0.86152(6) 0.20750(4) 0.0174(2) Uani d . . . 1 . .
F F52A 0.67697(10) 0.78051(7) 0.47934(5) 0.0222(3) Uani d . . . 1 . .
F F53A 0.81569(12) 0.87172(8) 0.51345(5) 0.0300(3) Uani d . . . 1 . .
F F54A 1.04048(10) 0.87763(7) 0.46872(5) 0.0231(3) Uani d . . . 1 . .
F F55A 1.12852(10) 0.78344(7) 0.39111(5) 0.0235(3) Uani d . . . 1 . .
F F56A 0.99197(10) 0.69362(7) 0.35587(4) 0.0190(2) Uani d . . . 1 . .
F F62A 0.47995(10) 0.68284(7) 0.45643(5) 0.0206(2) Uani d . . . 1 . .
F F63A 0.44659(10) 0.57223(7) 0.55022(5) 0.0223(3) Uani d . . . 1 . .
F F64A 0.63527(11) 0.43982(8) 0.59963(5) 0.0278(3) Uani d . . . 1 . .
F F65A 0.86338(11) 0.42130(8) 0.55367(5) 0.0348(3) Uani d . . . 1 . .
F F66A 0.90215(10) 0.53413(7) 0.46071(5) 0.0210(2) Uani d . . . 1 . .
F F32B 0.78313(10) 0.44110(7) 0.40891(4) 0.0180(2) Uani d . . . 1 . .
F F33B 0.82040(11) 0.27453(7) 0.45938(5) 0.0246(3) Uani d . . . 1 . .
F F34B 0.92435(13) 0.14715(7) 0.40394(5) 0.0327(3) Uani d . . . 1 . .
F F35B 0.99723(12) 0.19436(7) 0.29788(5) 0.0313(3) Uani d . . . 1 . .
F F36B 0.96942(10) 0.36343(7) 0.24782(4) 0.0202(2) Uani d . . . 1 . .
F F42B 0.88134(9) 0.68779(6) 0.24101(4) 0.0167(2) Uani d . . . 1 . .
F F43B 1.08514(10) 0.74919(7) 0.23331(5) 0.0209(3) Uani d . . . 1 . .
F F44B 1.30605(10) 0.63999(7) 0.27160(5) 0.0214(3) Uani d . . . 1 . .
F F45B 1.31972(10) 0.46775(7) 0.31459(5) 0.0254(3) Uani d . . . 1 . .
F F46B 1.11970(10) 0.40558(7) 0.32554(5) 0.0241(3) Uani d . . . 1 . .
F F52B 0.38105(10) 0.92422(7) 0.05243(5) 0.0209(3) Uani d . . . 1 . .
F F53B 0.14588(11) 0.98277(7) 0.02106(5) 0.0258(3) Uani d . . . 1 . .
F F54B -0.01746(10) 0.87871(8) 0.05359(5) 0.0250(3) Uani d . . . 1 . .
F F55B 0.06133(10) 0.71983(8) 0.12363(5) 0.0258(3) Uani d . . . 1 . .
F F56B 0.29598(10) 0.65814(7) 0.15399(5) 0.0201(2) Uani d . . . 1 . .
F F62B 0.47829(11) 0.65126(7) 0.05045(5) 0.0235(3) Uani d . . . 1 . .
F F63B 0.59801(12) 0.63632(8) -0.04341(5) 0.0329(3) Uani d . . . 1 . .
F F64B 0.76583(12) 0.73259(8) -0.08125(5) 0.0308(3) Uani d . . . 1 . .
F F65B 0.80767(12) 0.84716(8) -0.02402(5) 0.0311(3) Uani d . . . 1 . .
F F66B 0.69396(11) 0.86126(8) 0.07088(5) 0.0261(3) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C11A . 1.8316(18) ?
P1 C4A . 1.8417(17) ?
P1 C1A . 1.8482(18) ?
P1 B1 . 2.063(2) ?
B1 C41A . 1.612(3) ?
B1 C3A . 1.632(3) ?
B1 C31A . 1.642(3) ?
B2 O2 . 1.618(2) ?
B2 C5A . 1.626(3) ?
B2 C51A . 1.638(3) ?
B2 C61A . 1.642(3) ?
O1 C3A . 1.254(2) ?
O1 B4 . 1.609(2) ?
C1A C2A . 1.538(2) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A C3A . 1.500(2) ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C4A C5A . 1.536(2) ?
C4A H401 . 0.99 ?
C4A H402 . 0.99 ?
C5A H501 . 0.99 ?
C5A H502 . 0.99 ?
C11A C16A . 1.417(3) ?
C11A C12A . 1.423(3) ?
C12A C13A . 1.390(3) ?
C12A C17A . 1.527(3) ?
C13A C14A . 1.388(3) ?
C13A H13A . 0.95 ?
C14A C15A . 1.388(3) ?
C14A C20A . 1.519(3) ?
C15A C16A . 1.389(3) ?
C15A H15A . 0.95 ?
C16A C23A . 1.523(3) ?
C17A C19A . 1.531(2) ?
C17A C18A . 1.539(3) ?
C17A H17A . 1.0 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A C21A . 1.515(3) ?
C20A C22A . 1.537(3) ?
C20A H20A . 1.0 ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C23A C24A . 1.530(3) ?
C23A C25A . 1.533(3) ?
C23A H23A . 1.0 ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C25A H25A . 0.98 ?
C25A H25B . 0.98 ?
C25A H25C . 0.98 ?
C31A C36A . 1.388(3) ?
C31A C32A . 1.396(3) ?
C32A F32A . 1.347(2) ?
C32A C33A . 1.382(3) ?
C33A F33A . 1.343(2) ?
C33A C34A . 1.379(3) ?
C34A F34A . 1.338(2) ?
C34A C35A . 1.375(3) ?
C35A F35A . 1.343(2) ?
C35A C36A . 1.385(3) ?
C36A F36A . 1.359(2) ?
C41A C46A . 1.388(3) ?
C41A C42A . 1.394(3) ?
C42A F42A . 1.351(2) ?
C42A C43A . 1.379(3) ?
C43A F43A . 1.347(2) ?
C43A C44A . 1.377(3) ?
C44A F44A . 1.338(2) ?
C44A C45A . 1.379(3) ?
C45A F45A . 1.343(2) ?
C45A C46A . 1.376(3) ?
C46A F46A . 1.358(2) ?
C51A C56A . 1.386(3) ?
C51A C52A . 1.394(3) ?
C52A F52A . 1.357(2) ?
C52A C53A . 1.377(3) ?
C53A F53A . 1.348(2) ?
C53A C54A . 1.376(3) ?
C54A F54A . 1.341(2) ?
C54A C55A . 1.375(3) ?
C55A F55A . 1.347(2) ?
C55A C56A . 1.385(3) ?
C56A F56A . 1.352(2) ?
C61A C62A . 1.389(3) ?
C61A C66A . 1.394(3) ?
C62A F62A . 1.355(2) ?
C62A C63A . 1.383(3) ?
C63A F63A . 1.347(2) ?
C63A C64A . 1.376(3) ?
C64A F64A . 1.345(2) ?
C64A C65A . 1.375(3) ?
C65A F65A . 1.342(2) ?
C65A C66A . 1.377(3) ?
C66A F66A . 1.348(2) ?
P2 C11B . 1.8389(18) ?
P2 C4B . 1.8400(17) ?
P2 C1B . 1.8449(18) ?
P2 B3 . 2.067(2) ?
B3 C41B . 1.622(3) ?
B3 C31B . 1.645(3) ?
B3 C3B . 1.648(3) ?
B4 C5B . 1.626(3) ?
B4 C51B . 1.631(3) ?
B4 C61B . 1.635(3) ?
O2 C3B . 1.255(2) ?
C1B C2B . 1.533(2) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B C3B . 1.506(2) ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C4B C5B . 1.534(2) ?
C4B H411 . 0.99 ?
C4B H412 . 0.99 ?
C5B H511 . 0.99 ?
C5B H512 . 0.99 ?
C11B C16B . 1.417(3) ?
C11B C12B . 1.422(3) ?
C12B C13B . 1.389(3) ?
C12B C17B . 1.523(3) ?
C13B C14B . 1.389(3) ?
C13B H13B . 0.95 ?
C15B C14B . 1.385(3) ?
C15B C16B . 1.397(3) ?
C15B H15B . 0.95 ?
C16B C23B . 1.527(3) ?
C17B C18B . 1.536(3) ?
C17B C19B . 1.540(3) ?
C17B H17B . 1.0 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C14B C20B . 1.523(3) ?
C20B C22B . 1.528(3) ?
C20B C21B . 1.533(3) ?
C20B H20B . 1.0 ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C23B C25B . 1.518(3) ?
C23B C24B . 1.533(3) ?
C23B H23B . 1.0 ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C25B H25D . 0.98 ?
C25B H25E . 0.98 ?
C25B H25F . 0.98 ?
C31B C32B . 1.385(3) ?
C31B C36B . 1.394(3) ?
C32B F32B . 1.352(2) ?
C32B C33B . 1.385(3) ?
C33B F33B . 1.343(2) ?
C33B C34B . 1.372(3) ?
C34B F34B . 1.341(2) ?
C34B C35B . 1.376(3) ?
C35B F35B . 1.346(2) ?
C35B C36B . 1.378(3) ?
C36B F36B . 1.345(2) ?
C41B C42B . 1.393(2) ?
C41B C46B . 1.393(3) ?
C42B F42B . 1.354(2) ?
C42B C43B . 1.379(3) ?
C43B F43B . 1.342(2) ?
C43B C44B . 1.376(3) ?
C44B F44B . 1.343(2) ?
C44B C45B . 1.376(3) ?
C45B F45B . 1.347(2) ?
C45B C46B . 1.381(3) ?
C46B F46B . 1.355(2) ?
C51B C56B . 1.384(3) ?
C51B C52B . 1.397(2) ?
C52B F52B . 1.348(2) ?
C52B C53B . 1.379(3) ?
C53B F53B . 1.340(2) ?
C53B C54B . 1.374(3) ?
C54B F54B . 1.340(2) ?
C54B C55B . 1.376(3) ?
C55B F55B . 1.343(2) ?
C55B C56B . 1.382(3) ?
C56B F56B . 1.359(2) ?
C61B C66B . 1.388(3) ?
C61B C62B . 1.395(3) ?
C62B F62B . 1.353(2) ?
C62B C63B . 1.378(3) ?
C63B F63B . 1.348(2) ?
C63B C64B . 1.374(3) ?
C64B F64B . 1.347(2) ?
C64B C65B . 1.374(3) ?
C65B F65B . 1.340(2) ?
C65B C66B . 1.388(3) ?
C66B F66B . 1.349(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11A P1 C4A . . 107.90(8) ?
C11A P1 C1A . . 117.50(8) ?
C4A P1 C1A . . 101.85(8) ?
C11A P1 B1 . . 118.03(8) ?
C4A P1 B1 . . 120.09(8) ?
C1A P1 B1 . . 89.53(8) ?
C41A B1 C3A . . 111.98(15) ?
C41A B1 C31A . . 115.17(15) ?
C3A B1 C31A . . 112.26(15) ?
C41A B1 P1 . . 121.38(13) ?
C3A B1 P1 . . 92.72(11) ?
C31A B1 P1 . . 101.02(12) ?
O2 B2 C5A . . 111.57(14) ?
O2 B2 C51A . . 106.21(14) ?
C5A B2 C51A . . 108.83(14) ?
O2 B2 C61A . . 105.55(13) ?
C5A B2 C61A . . 115.65(15) ?
C51A B2 C61A . . 108.57(14) ?
C3A O1 B4 . . 129.64(14) ?
C2A C1A P1 . . 103.74(12) ?
C2A C1A H101 . . 111.0 ?
P1 C1A H101 . . 111.0 ?
C2A C1A H102 . . 111.0 ?
P1 C1A H102 . . 111.0 ?
H101 C1A H102 . . 109.0 ?
C3A C2A C1A . . 109.97(14) ?
C3A C2A H201 . . 109.7 ?
C1A C2A H201 . . 109.7 ?
C3A C2A H202 . . 109.7 ?
C1A C2A H202 . . 109.7 ?
H201 C2A H202 . . 108.2 ?
O1 C3A C2A . . 122.27(15) ?
O1 C3A B1 . . 120.81(16) ?
C2A C3A B1 . . 116.69(15) ?
C5A C4A P1 . . 112.36(12) ?
C5A C4A H401 . . 109.1 ?
P1 C4A H401 . . 109.1 ?
C5A C4A H402 . . 109.1 ?
P1 C4A H402 . . 109.1 ?
H401 C4A H402 . . 107.9 ?
C4A C5A B2 . . 113.99(14) ?
C4A C5A H501 . . 108.8 ?
B2 C5A H501 . . 108.8 ?
C4A C5A H502 . . 108.8 ?
B2 C5A H502 . . 108.8 ?
H501 C5A H502 . . 107.7 ?
C16A C11A C12A . . 119.18(16) ?
C16A C11A P1 . . 123.98(14) ?
C12A C11A P1 . . 116.81(13) ?
C13A C12A C11A . . 119.07(16) ?
C13A C12A C17A . . 117.21(16) ?
C11A C12A C17A . . 123.54(16) ?
C14A C13A C12A . . 122.48(17) ?
C14A C13A H13A . . 118.8 ?
C12A C13A H13A . . 118.8 ?
C13A C14A C15A . . 117.24(17) ?
C13A C14A C20A . . 123.85(17) ?
C15A C14A C20A . . 118.90(17) ?
C14A C15A C16A . . 123.53(17) ?
C14A C15A H15A . . 118.2 ?
C16A C15A H15A . . 118.2 ?
C15A C16A C11A . . 118.23(17) ?
C15A C16A C23A . . 116.11(16) ?
C11A C16A C23A . . 125.61(16) ?
C12A C17A C19A . . 115.04(15) ?
C12A C17A C18A . . 109.03(15) ?
C19A C17A C18A . . 109.12(15) ?
C12A C17A H17A . . 107.8 ?
C19A C17A H17A . . 107.8 ?
C18A C17A H17A . . 107.8 ?
C17A C18A H18A . . 109.5 ?
C17A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C17A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C17A C19A H19A . . 109.5 ?
C17A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C17A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C21A C20A C14A . . 114.12(17) ?
C21A C20A C22A . . 111.15(17) ?
C14A C20A C22A . . 109.99(16) ?
C21A C20A H20A . . 107.1 ?
C14A C20A H20A . . 107.1 ?
C22A C20A H20A . . 107.1 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C20A C22A H22A . . 109.5 ?
C20A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C20A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C16A C23A C24A . . 111.06(16) ?
C16A C23A C25A . . 111.13(15) ?
C24A C23A C25A . . 111.83(16) ?
C16A C23A H23A . . 107.5 ?
C24A C23A H23A . . 107.5 ?
C25A C23A H23A . . 107.5 ?
C23A C24A H24A . . 109.5 ?
C23A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C23A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C23A C25A H25A . . 109.5 ?
C23A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
C23A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
C36A C31A C32A . . 113.27(16) ?
C36A C31A B1 . . 125.18(16) ?
C32A C31A B1 . . 121.53(16) ?
F32A C32A C33A . . 116.25(16) ?
F32A C32A C31A . . 119.39(16) ?
C33A C32A C31A . . 124.25(17) ?
F33A C33A C34A . . 119.87(16) ?
F33A C33A C32A . . 120.54(17) ?
C34A C33A C32A . . 119.56(17) ?
F34A C34A C35A . . 120.49(18) ?
F34A C34A C33A . . 120.57(17) ?
C35A C34A C33A . . 118.89(17) ?
F35A C35A C34A . . 119.97(16) ?
F35A C35A C36A . . 120.43(16) ?
C34A C35A C36A . . 119.60(17) ?
F36A C36A C35A . . 115.62(16) ?
F36A C36A C31A . . 119.96(15) ?
C35A C36A C31A . . 124.41(17) ?
C46A C41A C42A . . 113.13(16) ?
C46A C41A B1 . . 122.11(15) ?
C42A C41A B1 . . 124.74(16) ?
F42A C42A C43A . . 115.70(16) ?
F42A C42A C41A . . 120.75(16) ?
C43A C42A C41A . . 123.55(17) ?
F43A C43A C44A . . 119.84(17) ?
F43A C43A C42A . . 119.84(17) ?
C44A C43A C42A . . 120.31(17) ?
F44A C44A C43A . . 120.63(17) ?
F44A C44A C45A . . 120.67(17) ?
C43A C44A C45A . . 118.70(17) ?
F45A C45A C46A . . 120.47(16) ?
F45A C45A C44A . . 120.61(17) ?
C46A C45A C44A . . 118.90(17) ?
F46A C46A C45A . . 115.95(16) ?
F46A C46A C41A . . 118.86(16) ?
C45A C46A C41A . . 125.17(17) ?
C56A C51A C52A . . 112.97(16) ?
C56A C51A B2 . . 129.72(16) ?
C52A C51A B2 . . 117.26(16) ?
F52A C52A C53A . . 115.88(16) ?
F52A C52A C51A . . 119.21(16) ?
C53A C52A C51A . . 124.89(17) ?
F53A C53A C54A . . 119.58(17) ?
F53A C53A C52A . . 121.10(17) ?
C54A C53A C52A . . 119.31(17) ?
F54A C54A C55A . . 121.10(17) ?
F54A C54A C53A . . 120.09(17) ?
C55A C54A C53A . . 118.79(17) ?
F55A C55A C54A . . 119.92(17) ?
F55A C55A C56A . . 120.24(16) ?
C54A C55A C56A . . 119.81(17) ?
F56A C56A C55A . . 115.41(16) ?
F56A C56A C51A . . 120.36(16) ?
C55A C56A C51A . . 124.22(17) ?
C62A C61A C66A . . 113.90(16) ?
C62A C61A B2 . . 126.51(16) ?
C66A C61A B2 . . 119.34(16) ?
F62A C62A C63A . . 115.42(16) ?
F62A C62A C61A . . 120.99(16) ?
C63A C62A C61A . . 123.58(17) ?
F63A C63A C64A . . 119.30(17) ?
F63A C63A C62A . . 120.94(17) ?
C64A C63A C62A . . 119.75(17) ?
F64A C64A C65A . . 120.57(17) ?
F64A C64A C63A . . 120.21(17) ?
C65A C64A C63A . . 119.22(17) ?
F65A C65A C64A . . 119.65(17) ?
F65A C65A C66A . . 121.02(18) ?
C64A C65A C66A . . 119.33(17) ?
F66A C66A C65A . . 116.90(16) ?
F66A C66A C61A . . 118.90(16) ?
C65A C66A C61A . . 124.19(17) ?
C11B P2 C4B . . 105.24(8) ?
C11B P2 C1B . . 116.91(8) ?
C4B P2 C1B . . 102.95(8) ?
C11B P2 B3 . . 122.76(8) ?
C4B P2 B3 . . 117.63(8) ?
C1B P2 B3 . . 89.39(8) ?
C41B B3 C31B . . 114.75(14) ?
C41B B3 C3B . . 111.53(14) ?
C31B B3 C3B . . 109.20(14) ?
C41B B3 P2 . . 122.36(13) ?
C31B B3 P2 . . 103.13(12) ?
C3B B3 P2 . . 93.51(11) ?
O1 B4 C5B . . 111.66(14) ?
O1 B4 C51B . . 102.78(13) ?
C5B B4 C51B . . 116.35(15) ?
O1 B4 C61B . . 106.19(14) ?
C5B B4 C61B . . 110.18(15) ?
C51B B4 C61B . . 109.01(14) ?
C3B O2 B2 . . 130.77(14) ?
C2B C1B P2 . . 104.91(12) ?
C2B C1B H111 . . 110.8 ?
P2 C1B H111 . . 110.8 ?
C2B C1B H112 . . 110.8 ?
P2 C1B H112 . . 110.8 ?
H111 C1B H112 . . 108.8 ?
C3B C2B C1B . . 110.58(14) ?
C3B C2B H211 . . 109.5 ?
C1B C2B H211 . . 109.5 ?
C3B C2B H212 . . 109.5 ?
C1B C2B H212 . . 109.5 ?
H211 C2B H212 . . 108.1 ?
O2 C3B C2B . . 121.68(15) ?
O2 C3B B3 . . 122.74(15) ?
C2B C3B B3 . . 115.52(14) ?
C5B C4B P2 . . 112.37(12) ?
C5B C4B H411 . . 109.1 ?
P2 C4B H411 . . 109.1 ?
C5B C4B H412 . . 109.1 ?
P2 C4B H412 . . 109.1 ?
H411 C4B H412 . . 107.9 ?
C4B C5B B4 . . 114.84(14) ?
C4B C5B H511 . . 108.6 ?
B4 C5B H511 . . 108.6 ?
C4B C5B H512 . . 108.6 ?
B4 C5B H512 . . 108.6 ?
H511 C5B H512 . . 107.5 ?
C16B C11B C12B . . 119.04(16) ?
C16B C11B P2 . . 125.22(14) ?
C12B C11B P2 . . 115.59(13) ?
C13B C12B C11B . . 119.03(17) ?
C13B C12B C17B . . 115.84(16) ?
C11B C12B C17B . . 124.75(16) ?
C14B C13B C12B . . 122.88(18) ?
C14B C13B H13B . . 118.6 ?
C12B C13B H13B . . 118.6 ?
C14B C15B C16B . . 123.10(18) ?
C14B C15B H15B . . 118.5 ?
C16B C15B H15B . . 118.5 ?
C15B C16B C11B . . 118.66(17) ?
C15B C16B C23B . . 115.68(16) ?
C11B C16B C23B . . 125.66(16) ?
C12B C17B C18B . . 114.27(15) ?
C12B C17B C19B . . 107.57(15) ?
C18B C17B C19B . . 110.22(15) ?
C12B C17B H17B . . 108.2 ?
C18B C17B H17B . . 108.2 ?
C19B C17B H17B . . 108.2 ?
C17B C18B H18D . . 109.5 ?
C17B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C17B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C17B C19B H19D . . 109.5 ?
C17B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C17B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C15B C14B C13B . . 117.24(18) ?
C15B C14B C20B . . 121.24(18) ?
C13B C14B C20B . . 121.32(18) ?
C14B C20B C22B . . 110.34(18) ?
C14B C20B C21B . . 111.65(19) ?
C22B C20B C21B . . 110.68(18) ?
C14B C20B H20B . . 108.0 ?
C22B C20B H20B . . 108.0 ?
C21B C20B H20B . . 108.0 ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C20B C22B H22D . . 109.5 ?
C20B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C20B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C25B C23B C16B . . 110.31(16) ?
C25B C23B C24B . . 110.79(18) ?
C16B C23B C24B . . 112.83(16) ?
C25B C23B H23B . . 107.6 ?
C16B C23B H23B . . 107.6 ?
C24B C23B H23B . . 107.6 ?
C23B C24B H24D . . 109.5 ?
C23B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C23B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C23B C25B H25D . . 109.5 ?
C23B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
C23B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
C32B C31B C36B . . 113.49(16) ?
C32B C31B B3 . . 123.82(16) ?
C36B C31B B3 . . 122.57(16) ?
F32B C32B C33B . . 115.45(16) ?
F32B C32B C31B . . 120.00(15) ?
C33B C32B C31B . . 124.54(17) ?
F33B C33B C34B . . 120.89(17) ?
F33B C33B C32B . . 119.90(17) ?
C34B C33B C32B . . 119.21(17) ?
F34B C34B C33B . . 120.72(18) ?
F34B C34B C35B . . 120.22(17) ?
C33B C34B C35B . . 119.06(17) ?
F35B C35B C34B . . 119.38(16) ?
F35B C35B C36B . . 120.74(17) ?
C34B C35B C36B . . 119.87(17) ?
F36B C36B C35B . . 117.05(16) ?
F36B C36B C31B . . 119.05(16) ?
C35B C36B C31B . . 123.82(17) ?
C42B C41B C46B . . 113.14(16) ?
C42B C41B B3 . . 120.39(15) ?
C46B C41B B3 . . 125.93(16) ?
F42B C42B C43B . . 116.37(15) ?
F42B C42B C41B . . 118.56(16) ?
C43B C42B C41B . . 125.00(16) ?
F43B C43B C44B . . 119.81(16) ?
F43B C43B C42B . . 121.26(16) ?
C44B C43B C42B . . 118.84(16) ?
F44B C44B C43B . . 120.53(16) ?
F44B C44B C45B . . 120.19(16) ?
C43B C44B C45B . . 119.28(17) ?
F45B C45B C44B . . 119.45(16) ?
F45B C45B C46B . . 120.72(16) ?
C44B C45B C46B . . 119.82(16) ?
F46B C46B C45B . . 114.96(16) ?
F46B C46B C41B . . 121.16(16) ?
C45B C46B C41B . . 123.87(17) ?
C56B C51B C52B . . 113.81(16) ?
C56B C51B B4 . . 126.74(16) ?
C52B C51B B4 . . 119.44(16) ?
F52B C52B C53B . . 116.43(16) ?
F52B C52B C51B . . 119.40(16) ?
C53B C52B C51B . . 124.16(17) ?
F53B C53B C54B . . 120.59(17) ?
F53B C53B C52B . . 120.09(18) ?
C54B C53B C52B . . 119.32(17) ?
F54B C54B C53B . . 120.98(17) ?
F54B C54B C55B . . 119.96(18) ?
C53B C54B C55B . . 119.07(17) ?
F55B C55B C54B . . 119.89(17) ?
F55B C55B C56B . . 120.22(17) ?
C54B C55B C56B . . 119.89(18) ?
F56B C56B C55B . . 115.42(16) ?
F56B C56B C51B . . 120.87(16) ?
C55B C56B C51B . . 123.72(17) ?
C66B C61B C62B . . 113.91(17) ?
C66B C61B B4 . . 129.24(16) ?
C62B C61B B4 . . 116.85(16) ?
F62B C62B C63B . . 116.17(16) ?
F62B C62B C61B . . 119.49(17) ?
C63B C62B C61B . . 124.33(18) ?
F63B C63B C64B . . 120.02(17) ?
F63B C63B C62B . . 120.90(18) ?
C64B C63B C62B . . 119.07(18) ?
F64B C64B C65B . . 120.51(18) ?
F64B C64B C63B . . 119.89(18) ?
C65B C64B C63B . . 119.59(18) ?
F65B C65B C64B . . 119.66(17) ?
F65B C65B C66B . . 120.74(17) ?
C64B C65B C66B . . 119.60(18) ?
F66B C66B C65B . . 115.72(17) ?
F66B C66B C61B . . 120.78(16) ?
C65B C66B C61B . . 123.49(17) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11A P1 C1A C2A . . . . 168.74(10) ?
C4A P1 C1A C2A . . . . -73.67(12) ?
B1 P1 C1A C2A . . . . 47.03(12) ?
P1 C1A C2A C3A . . . . -34.57(16) ?
B4 O1 C3A C2A . . . . 12.3(3) ?
B4 O1 C3A B1 . . . . -173.34(15) ?
C1A C2A C3A O1 . . . . 172.83(15) ?
C1A C2A C3A B1 . . . . -1.7(2) ?
C41A B1 C3A O1 . . . . -17.2(2) ?
C31A B1 C3A O1 . . . . 114.20(17) ?
P1 B1 C3A O1 . . . . -142.72(14) ?
C41A B1 C3A C2A . . . . 157.47(15) ?
C31A B1 C3A C2A . . . . -71.16(19) ?
P1 B1 C3A C2A . . . . 31.92(16) ?
C11A P1 C4A C5A . . . . 68.10(14) ?
C1A P1 C4A C5A . . . . -56.20(14) ?
B1 P1 C4A C5A . . . . -152.62(12) ?
P1 C4A C5A B2 . . . . -167.80(12) ?
O2 B2 C5A C4A . . . . -49.74(19) ?
C51A B2 C5A C4A . . . . 67.13(19) ?
C61A B2 C5A C4A . . . . -170.38(14) ?
C4A P1 C11A C16A . . . . -105.85(15) ?
C1A P1 C11A C16A . . . . 8.44(18) ?
B1 P1 C11A C16A . . . . 113.91(15) ?
C4A P1 C11A C12A . . . . 76.22(15) ?
C1A P1 C11A C12A . . . . -169.49(13) ?
B1 P1 C11A C12A . . . . -64.03(16) ?
C16A C11A C12A C13A . . . . -4.9(2) ?
P1 C11A C12A C13A . . . . 173.13(13) ?
C16A C11A C12A C17A . . . . 170.11(16) ?
P1 C11A C12A C17A . . . . -11.9(2) ?
C11A C12A C13A C14A . . . . 0.5(3) ?
C17A C12A C13A C14A . . . . -174.85(16) ?
C12A C13A C14A C15A . . . . 2.8(3) ?
C12A C13A C14A C20A . . . . -178.00(17) ?
C13A C14A C15A C16A . . . . -1.7(3) ?
C20A C14A C15A C16A . . . . 179.05(17) ?
C14A C15A C16A C11A . . . . -2.6(3) ?
C14A C15A C16A C23A . . . . 175.13(17) ?
C12A C11A C16A C15A . . . . 5.9(2) ?
P1 C11A C16A C15A . . . . -171.99(14) ?
C12A C11A C16A C23A . . . . -171.63(16) ?
P1 C11A C16A C23A . . . . 10.5(3) ?
C13A C12A C17A C19A . . . . -50.6(2) ?
C11A C12A C17A C19A . . . . 134.26(18) ?
C13A C12A C17A C18A . . . . 72.3(2) ?
C11A C12A C17A C18A . . . . -102.82(19) ?
C13A C14A C20A C21A . . . . -13.2(3) ?
C15A C14A C20A C21A . . . . 166.00(18) ?
C13A C14A C20A C22A . . . . 112.5(2) ?
C15A C14A C20A C22A . . . . -68.3(2) ?
C15A C16A C23A C24A . . . . -53.9(2) ?
C11A C16A C23A C24A . . . . 123.72(19) ?
C15A C16A C23A C25A . . . . 71.3(2) ?
C11A C16A C23A C25A . . . . -111.1(2) ?
C41A B1 C31A C36A . . . . 123.07(19) ?
C3A B1 C31A C36A . . . . -6.7(2) ?
P1 B1 C31A C36A . . . . -104.26(18) ?
C41A B1 C31A C32A . . . . -55.1(2) ?
C3A B1 C31A C32A . . . . 175.17(16) ?
P1 B1 C31A C32A . . . . 77.58(18) ?
C36A C31A C32A F32A . . . . -175.80(15) ?
B1 C31A C32A F32A . . . . 2.6(3) ?
C36A C31A C32A C33A . . . . 0.4(3) ?
B1 C31A C32A C33A . . . . 178.80(17) ?
F32A C32A C33A F33A . . . . -2.1(3) ?
C31A C32A C33A F33A . . . . -178.45(17) ?
F32A C32A C33A C34A . . . . 176.15(16) ?
C31A C32A C33A C34A . . . . -0.2(3) ?
F33A C33A C34A F34A . . . . 0.9(3) ?
C32A C33A C34A F34A . . . . -177.39(17) ?
F33A C33A C34A C35A . . . . 178.55(17) ?
C32A C33A C34A C35A . . . . 0.3(3) ?
F34A C34A C35A F35A . . . . -2.6(3) ?
C33A C34A C35A F35A . . . . 179.72(17) ?
F34A C34A C35A C36A . . . . 177.02(17) ?
C33A C34A C35A C36A . . . . -0.7(3) ?
F35A C35A C36A F36A . . . . 0.9(3) ?
C34A C35A C36A F36A . . . . -178.73(16) ?
F35A C35A C36A C31A . . . . -179.39(17) ?
C34A C35A C36A C31A . . . . 1.0(3) ?
C32A C31A C36A F36A . . . . 178.87(15) ?
B1 C31A C36A F36A . . . . 0.6(3) ?
C32A C31A C36A C35A . . . . -0.8(3) ?
B1 C31A C36A C35A . . . . -179.13(17) ?
C3A B1 C41A C46A . . . . -66.0(2) ?
C31A B1 C41A C46A . . . . 164.09(16) ?
P1 B1 C41A C46A . . . . 41.8(2) ?
C3A B1 C41A C42A . . . . 112.52(19) ?
C31A B1 C41A C42A . . . . -17.4(3) ?
P1 B1 C41A C42A . . . . -139.64(16) ?
C46A C41A C42A F42A . . . . 176.68(16) ?
B1 C41A C42A F42A . . . . -2.0(3) ?
C46A C41A C42A C43A . . . . -3.5(3) ?
B1 C41A C42A C43A . . . . 177.88(17) ?
F42A C42A C43A F43A . . . . 0.0(2) ?
C41A C42A C43A F43A . . . . -179.84(16) ?
F42A C42A C43A C44A . . . . 179.69(16) ?
C41A C42A C43A C44A . . . . -0.2(3) ?
F43A C43A C44A F44A . . . . 1.4(3) ?
C42A C43A C44A F44A . . . . -178.29(16) ?
F43A C43A C44A C45A . . . . -178.30(16) ?
C42A C43A C44A C45A . . . . 2.0(3) ?
F44A C44A C45A F45A . . . . 1.5(3) ?
C43A C44A C45A F45A . . . . -178.79(16) ?
F44A C44A C45A C46A . . . . -179.67(16) ?
C43A C44A C45A C46A . . . . 0.0(3) ?
F45A C45A C46A F46A . . . . -3.7(2) ?
C44A C45A C46A F46A . . . . 177.47(16) ?
F45A C45A C46A C41A . . . . 174.59(17) ?
C44A C45A C46A C41A . . . . -4.2(3) ?
C42A C41A C46A F46A . . . . -175.99(15) ?
B1 C41A C46A F46A . . . . 2.7(3) ?
C42A C41A C46A C45A . . . . 5.7(3) ?
B1 C41A C46A C45A . . . . -175.58(17) ?
O2 B2 C51A C56A . . . . 10.5(2) ?
C5A B2 C51A C56A . . . . -109.7(2) ?
C61A B2 C51A C56A . . . . 123.62(19) ?
O2 B2 C51A C52A . . . . -172.63(14) ?
C5A B2 C51A C52A . . . . 67.1(2) ?
C61A B2 C51A C52A . . . . -59.5(2) ?
C56A C51A C52A F52A . . . . 179.11(16) ?
B2 C51A C52A F52A . . . . 1.7(2) ?
C56A C51A C52A C53A . . . . 0.4(3) ?
B2 C51A C52A C53A . . . . -176.93(18) ?
F52A C52A C53A F53A . . . . 0.4(3) ?
C51A C52A C53A F53A . . . . 179.09(17) ?
F52A C52A C53A C54A . . . . -178.57(17) ?
C51A C52A C53A C54A . . . . 0.1(3) ?
F53A C53A C54A F54A . . . . -1.4(3) ?
C52A C53A C54A F54A . . . . 177.55(17) ?
F53A C53A C54A C55A . . . . 179.91(17) ?
C52A C53A C54A C55A . . . . -1.1(3) ?
F54A C54A C55A F55A . . . . 1.0(3) ?
C53A C54A C55A F55A . . . . 179.70(17) ?
F54A C54A C55A C56A . . . . -177.16(16) ?
C53A C54A C55A C56A . . . . 1.5(3) ?
F55A C55A C56A F56A . . . . -0.7(2) ?
C54A C55A C56A F56A . . . . 177.47(16) ?
F55A C55A C56A C51A . . . . -179.12(16) ?
C54A C55A C56A C51A . . . . -0.9(3) ?
C52A C51A C56A F56A . . . . -178.37(15) ?
B2 C51A C56A F56A . . . . -1.4(3) ?
C52A C51A C56A C55A . . . . 0.0(3) ?
B2 C51A C56A C55A . . . . 176.92(17) ?
O2 B2 C61A C62A . . . . -132.79(17) ?
C5A B2 C61A C62A . . . . -8.9(3) ?
C51A B2 C61A C62A . . . . 113.68(19) ?
O2 B2 C61A C66A . . . . 53.3(2) ?
C5A B2 C61A C66A . . . . 177.15(16) ?
C51A B2 C61A C66A . . . . -60.2(2) ?
C66A C61A C62A F62A . . . . 178.59(15) ?
B2 C61A C62A F62A . . . . 4.4(3) ?
C66A C61A C62A C63A . . . . -0.2(3) ?
B2 C61A C62A C63A . . . . -174.44(17) ?
F62A C62A C63A F63A . . . . 0.7(2) ?
C61A C62A C63A F63A . . . . 179.63(16) ?
F62A C62A C63A C64A . . . . 179.92(16) ?
C61A C62A C63A C64A . . . . -1.2(3) ?
F63A C63A C64A F64A . . . . 0.8(3) ?
C62A C63A C64A F64A . . . . -178.43(17) ?
F63A C63A C64A C65A . . . . -179.66(17) ?
C62A C63A C64A C65A . . . . 1.1(3) ?
F64A C64A C65A F65A . . . . 0.1(3) ?
C63A C64A C65A F65A . . . . -179.45(17) ?
F64A C64A C65A C66A . . . . 179.88(17) ?
C63A C64A C65A C66A . . . . 0.3(3) ?
F65A C65A C66A F66A . . . . -1.2(3) ?
C64A C65A C66A F66A . . . . 179.00(17) ?
F65A C65A C66A C61A . . . . 177.88(17) ?
C64A C65A C66A C61A . . . . -1.9(3) ?
C62A C61A C66A F66A . . . . -179.11(16) ?
B2 C61A C66A F66A . . . . -4.5(2) ?
C62A C61A C66A C65A . . . . 1.8(3) ?
B2 C61A C66A C65A . . . . 176.45(18) ?
C3A O1 B4 C5B . . . . -59.3(2) ?
C3A O1 B4 C51B . . . . 66.1(2) ?
C3A O1 B4 C61B . . . . -179.43(15) ?
C5A B2 O2 C3B . . . . -56.4(2) ?
C51A B2 O2 C3B . . . . -174.83(15) ?
C61A B2 O2 C3B . . . . 70.0(2) ?
C11B P2 C1B C2B . . . . 172.85(11) ?
C4B P2 C1B C2B . . . . -72.37(12) ?
B3 P2 C1B C2B . . . . 45.88(12) ?
P2 C1B C2B C3B . . . . -33.35(16) ?
B2 O2 C3B C2B . . . . 6.7(3) ?
B2 O2 C3B B3 . . . . -176.40(15) ?
C1B C2B C3B O2 . . . . 174.51(15) ?
C1B C2B C3B B3 . . . . -2.6(2) ?
C41B B3 C3B O2 . . . . -18.3(2) ?
C31B B3 C3B O2 . . . . 109.54(18) ?
P2 B3 C3B O2 . . . . -145.24(14) ?
C41B B3 C3B C2B . . . . 158.75(14) ?
C31B B3 C3B C2B . . . . -73.38(18) ?
P2 B3 C3B C2B . . . . 31.83(15) ?
C11B P2 C4B C5B . . . . 63.73(14) ?
C1B P2 C4B C5B . . . . -59.22(14) ?
B3 P2 C4B C5B . . . . -155.42(12) ?
P2 C4B C5B B4 . . . . -168.39(12) ?
O1 B4 C5B C4B . . . . -48.0(2) ?
C51B B4 C5B C4B . . . . -165.49(15) ?
C61B B4 C5B C4B . . . . 69.80(19) ?
C4B P2 C11B C16B . . . . -101.28(16) ?
C1B P2 C11B C16B . . . . 12.21(19) ?
B3 P2 C11B C16B . . . . 120.41(16) ?
C4B P2 C11B C12B . . . . 74.15(15) ?
C1B P2 C11B C12B . . . . -172.35(13) ?
B3 P2 C11B C12B . . . . -64.16(16) ?
C16B C11B C12B C13B . . . . -2.7(3) ?
P2 C11B C12B C13B . . . . -178.42(14) ?
C16B C11B C12B C17B . . . . 169.90(16) ?
P2 C11B C12B C17B . . . . -5.8(2) ?
C11B C12B C13B C14B . . . . 2.5(3) ?
C17B C12B C13B C14B . . . . -170.69(18) ?
C14B C15B C16B C11B . . . . -1.1(3) ?
C14B C15B C16B C23B . . . . 178.32(19) ?
C12B C11B C16B C15B . . . . 2.0(3) ?
P2 C11B C16B C15B . . . . 177.26(14) ?
C12B C11B C16B C23B . . . . -177.34(17) ?
P2 C11B C16B C23B . . . . -2.0(3) ?
C13B C12B C17B C18B . . . . -59.1(2) ?
C11B C12B C17B C18B . . . . 128.07(19) ?
C13B C12B C17B C19B . . . . 63.6(2) ?
C11B C12B C17B C19B . . . . -109.2(2) ?
C16B C15B C14B C13B . . . . 0.8(3) ?
C16B C15B C14B C20B . . . . -174.11(19) ?
C12B C13B C14B C15B . . . . -1.6(3) ?
C12B C13B C14B C20B . . . . 173.34(19) ?
C15B C14B C20B C22B . . . . 105.0(2) ?
C13B C14B C20B C22B . . . . -69.7(3) ?
C15B C14B C20B C21B . . . . -131.5(2) ?
C13B C14B C20B C21B . . . . 53.8(3) ?
C15B C16B C23B C25B . . . . 77.5(2) ?
C11B C16B C23B C25B . . . . -103.2(2) ?
C15B C16B C23B C24B . . . . -47.0(2) ?
C11B C16B C23B C24B . . . . 132.3(2) ?
C41B B3 C31B C32B . . . . 109.93(19) ?
C3B B3 C31B C32B . . . . -16.1(2) ?
P2 B3 C31B C32B . . . . -114.62(17) ?
C41B B3 C31B C36B . . . . -65.8(2) ?
C3B B3 C31B C36B . . . . 168.10(16) ?
P2 B3 C31B C36B . . . . 69.61(19) ?
C36B C31B C32B F32B . . . . 179.76(15) ?
B3 C31B C32B F32B . . . . 3.6(3) ?
C36B C31B C32B C33B . . . . 0.7(3) ?
B3 C31B C32B C33B . . . . -175.41(18) ?
F32B C32B C33B F33B . . . . -0.5(3) ?
C31B C32B C33B F33B . . . . 178.58(17) ?
F32B C32B C33B C34B . . . . 179.35(17) ?
C31B C32B C33B C34B . . . . -1.6(3) ?
F33B C33B C34B F34B . . . . 0.9(3) ?
C32B C33B C34B F34B . . . . -178.94(18) ?
F33B C33B C34B C35B . . . . -179.04(18) ?
C32B C33B C34B C35B . . . . 1.1(3) ?
F34B C34B C35B F35B . . . . -1.4(3) ?
C33B C34B C35B F35B . . . . 178.53(18) ?
F34B C34B C35B C36B . . . . -179.88(18) ?
C33B C34B C35B C36B . . . . 0.1(3) ?
F35B C35B C36B F36B . . . . -2.7(3) ?
C34B C35B C36B F36B . . . . 175.72(17) ?
F35B C35B C36B C31B . . . . -179.39(17) ?
C34B C35B C36B C31B . . . . -1.0(3) ?
C32B C31B C36B F36B . . . . -176.06(16) ?
B3 C31B C36B F36B . . . . 0.1(3) ?
C32B C31B C36B C35B . . . . 0.6(3) ?
B3 C31B C36B C35B . . . . 176.74(18) ?
C31B B3 C41B C42B . . . . -177.67(16) ?
C3B B3 C41B C42B . . . . -52.8(2) ?
P2 B3 C41B C42B . . . . 56.3(2) ?
C31B B3 C41B C46B . . . . -6.7(3) ?
C3B B3 C41B C46B . . . . 118.12(19) ?
P2 B3 C41B C46B . . . . -132.74(17) ?
C46B C41B C42B F42B . . . . -178.28(15) ?
B3 C41B C42B F42B . . . . -6.2(2) ?
C46B C41B C42B C43B . . . . -1.2(3) ?
B3 C41B C42B C43B . . . . 170.81(17) ?
F42B C42B C43B F43B . . . . 0.8(3) ?
C41B C42B C43B F43B . . . . -176.28(16) ?
F42B C42B C43B C44B . . . . 177.30(16) ?
C41B C42B C43B C44B . . . . 0.2(3) ?
F43B C43B C44B F44B . . . . -0.9(3) ?
C42B C43B C44B F44B . . . . -177.45(16) ?
F43B C43B C44B C45B . . . . 178.31(16) ?
C42B C43B C44B C45B . . . . 1.8(3) ?
F44B C44B C45B F45B . . . . -1.9(3) ?
C43B C44B C45B F45B . . . . 178.88(17) ?
F44B C44B C45B C46B . . . . 176.62(17) ?
C43B C44B C45B C46B . . . . -2.6(3) ?
F45B C45B C46B F46B . . . . 1.0(3) ?
C44B C45B C46B F46B . . . . -177.44(17) ?
F45B C45B C46B C41B . . . . -179.97(17) ?
C44B C45B C46B C41B . . . . 1.5(3) ?
C42B C41B C46B F46B . . . . 179.28(16) ?
B3 C41B C46B F46B . . . . 7.8(3) ?
C42B C41B C46B C45B . . . . 0.4(3) ?
B3 C41B C46B C45B . . . . -171.17(18) ?
O1 B4 C51B C56B . . . . -129.44(18) ?
C5B B4 C51B C56B . . . . -7.1(3) ?
C61B B4 C51B C56B . . . . 118.19(19) ?
O1 B4 C51B C52B . . . . 51.9(2) ?
C5B B4 C51B C52B . . . . 174.23(16) ?
C61B B4 C51B C52B . . . . -60.5(2) ?
C56B C51B C52B F52B . . . . -179.90(15) ?
B4 C51B C52B F52B . . . . -1.1(2) ?
C56B C51B C52B C53B . . . . 0.7(3) ?
B4 C51B C52B C53B . . . . 179.56(17) ?
F52B C52B C53B F53B . . . . -0.5(3) ?
C51B C52B C53B F53B . . . . 178.93(16) ?
F52B C52B C53B C54B . . . . 179.37(16) ?
C51B C52B C53B C54B . . . . -1.2(3) ?
F53B C53B C54B F54B . . . . 1.6(3) ?
C52B C53B C54B F54B . . . . -178.21(17) ?
F53B C53B C54B C55B . . . . -178.30(17) ?
C52B C53B C54B C55B . . . . 1.9(3) ?
F54B C54B C55B F55B . . . . -2.3(3) ?
C53B C54B C55B F55B . . . . 177.60(17) ?
F54B C54B C55B C56B . . . . 177.99(17) ?
C53B C54B C55B C56B . . . . -2.1(3) ?
F55B C55B C56B F56B . . . . 2.5(3) ?
C54B C55B C56B F56B . . . . -177.83(16) ?
F55B C55B C56B C51B . . . . -178.00(16) ?
C54B C55B C56B C51B . . . . 1.7(3) ?
C52B C51B C56B F56B . . . . 178.54(15) ?
B4 C51B C56B F56B . . . . -0.2(3) ?
C52B C51B C56B C55B . . . . -0.9(3) ?
B4 C51B C56B C55B . . . . -179.67(17) ?
O1 B4 C61B C66B . . . . 8.8(2) ?
C5B B4 C61B C66B . . . . -112.3(2) ?
C51B B4 C61B C66B . . . . 118.90(19) ?
O1 B4 C61B C62B . . . . -170.63(14) ?
C5B B4 C61B C62B . . . . 68.3(2) ?
C51B B4 C61B C62B . . . . -60.5(2) ?
C66B C61B C62B F62B . . . . -179.11(16) ?
B4 C61B C62B F62B . . . . 0.4(2) ?
C66B C61B C62B C63B . . . . 0.5(3) ?
B4 C61B C62B C63B . . . . -179.97(17) ?
F62B C62B C63B F63B . . . . 0.4(3) ?
C61B C62B C63B F63B . . . . -179.19(17) ?
F62B C62B C63B C64B . . . . 179.14(17) ?
C61B C62B C63B C64B . . . . -0.5(3) ?
F63B C63B C64B F64B . . . . -1.2(3) ?
C62B C63B C64B F64B . . . . -179.91(17) ?
F63B C63B C64B C65B . . . . 178.52(17) ?
C62B C63B C64B C65B . . . . -0.2(3) ?
F64B C64B C65B F65B . . . . 0.7(3) ?
C63B C64B C65B F65B . . . . -179.04(17) ?
F64B C64B C65B C66B . . . . -179.50(17) ?
C63B C64B C65B C66B . . . . 0.8(3) ?
F65B C65B C66B F66B . . . . -1.9(3) ?
C64B C65B C66B F66B . . . . 178.27(17) ?
F65B C65B C66B C61B . . . . 179.06(17) ?
C64B C65B C66B C61B . . . . -0.8(3) ?
C62B C61B C66B F66B . . . . -178.86(16) ?
B4 C61B C66B F66B . . . . 1.7(3) ?
C62B C61B C66B C65B . . . . 0.1(3) ?
B4 C61B C66B C65B . . . . -179.33(18) ?

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

data_erk8657
_database_code_depnum_ccdc_archive 'CCDC 1549699'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 B F10 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         636.34

_chemical_melting_point          ?

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

_cell_length_a                   17.6792(14)
_cell_length_b                   8.5320(7)
_cell_length_c                   19.5972(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.052(4)
_cell_angle_gamma                90
_cell_volume                     2919.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.1309
_cell_measurement_theta_max      66.5169
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison,
Wisconsin, USA.'
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine--focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

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

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            43312
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_full        67.37
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

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

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

The hydrogen at P1 atom was refined freely.
;

_reflns_number_total             5066
_reflns_number_gt                3915
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1002
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         5066
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+2.1996P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.67021(4) 0.51290(7) 0.37500(3) 0.02018(15) Uani d . . . 1 . .
H H1 0.7255(14) 0.611(3) 0.3832(12) 0.022(6) Uiso d . . . 1 . .
C C1 0.70316(14) 0.3601(3) 0.32416(11) 0.0231(5) Uani d . . . 1 . .
H H1A 0.7535 0.3212 0.3472 0.028 Uiso calc U . R 1 . .
H H1B 0.6665 0.2715 0.3198 0.028 Uiso calc U . R 1 . .
C C2 0.71043(13) 0.4236(3) 0.25187(11) 0.0207(5) Uani d . . . 1 . .
H H2A 0.7312 0.3399 0.2251 0.025 Uiso calc U . R 1 . .
H H2B 0.7474 0.5115 0.2569 0.025 Uiso calc U . R 1 . .
C C3 0.59102(14) 0.6163(3) 0.32618(11) 0.0233(5) Uani d . . . 1 . .
H H3A 0.5432 0.5573 0.3281 0.028 Uiso calc U . R 1 . .
H H3B 0.5861 0.7203 0.3474 0.028 Uiso calc U . R 1 . .
C C4 0.60106(14) 0.6386(3) 0.24947(11) 0.0208(5) Uani d . . . 1 . .
H H4A 0.639 0.7232 0.2476 0.025 Uiso calc U . R 1 . .
H H4B 0.5516 0.6758 0.2237 0.025 Uiso calc U . R 1 . .
C C11 0.65675(13) 0.4473(3) 0.45976(11) 0.0195(5) Uani d . . . 1 . .
C C12 0.70600(13) 0.5019(3) 0.51921(12) 0.0205(5) Uani d . . . 1 . .
C C13 0.69893(14) 0.4332(3) 0.58258(12) 0.0221(5) Uani d . . . 1 . .
H H13 0.7326 0.4663 0.6226 0.026 Uiso calc U . R 1 . .
C C14 0.64507(13) 0.3190(3) 0.58965(11) 0.0217(5) Uani d . . . 1 . .
C C15 0.59613(14) 0.2718(3) 0.53078(11) 0.0213(5) Uani d . . . 1 . .
H H15 0.5577 0.1964 0.5353 0.026 Uiso calc U . R 1 . .
C C16 0.60121(13) 0.3305(3) 0.46550(12) 0.0208(5) Uani d . . . 1 . .
C C17 0.76674(14) 0.6279(3) 0.51763(12) 0.0232(5) Uani d . . . 1 . .
H H17 0.7492 0.6978 0.4773 0.028 Uiso calc U . R 1 . .
C C18 0.84261(15) 0.5522(3) 0.50629(13) 0.0290(6) Uani d . . . 1 . .
H H18A 0.8611 0.4829 0.5452 0.044 Uiso calc U . R 1 . .
H H18B 0.8807 0.6343 0.503 0.044 Uiso calc U . R 1 . .
H H18C 0.8345 0.4913 0.4634 0.044 Uiso calc U . R 1 . .
C C19 0.77900(16) 0.7299(3) 0.58283(13) 0.0295(6) Uani d . . . 1 . .
H H19A 0.7297 0.7725 0.5909 0.044 Uiso calc U . R 1 . .
H H19B 0.8139 0.8162 0.5767 0.044 Uiso calc U . R 1 . .
H H19C 0.8013 0.6661 0.6225 0.044 Uiso calc U . R 1 . .
C C20 0.63865(15) 0.2425(3) 0.65840(12) 0.0268(6) Uani d . . . 1 . .
H H20 0.5829 0.2321 0.6613 0.032 Uiso calc U . R 1 . .
C C21 0.67547(16) 0.3367(3) 0.72112(12) 0.0337(6) Uani d . . . 1 . .
H H21A 0.7313 0.3339 0.7241 0.051 Uiso calc U . R 1 . .
H H21B 0.661 0.2912 0.7631 0.051 Uiso calc U . R 1 . .
H H21C 0.6577 0.4456 0.7164 0.051 Uiso calc U . R 1 . .
C C22 0.67214(18) 0.0778(3) 0.65986(14) 0.0386(7) Uani d . . . 1 . .
H H22A 0.6453 0.0171 0.621 0.058 Uiso calc U . R 1 . .
H H22B 0.666 0.0264 0.7034 0.058 Uiso calc U . R 1 . .
H H22C 0.7267 0.084 0.6562 0.058 Uiso calc U . R 1 . .
C C23 0.54533(13) 0.2678(3) 0.40448(12) 0.0216(5) Uani d . . . 1 . .
H H23 0.5586 0.3169 0.3616 0.026 Uiso calc U . R 1 . .
C C24 0.46318(14) 0.3159(3) 0.41053(14) 0.0315(6) Uani d . . . 1 . .
H H24A 0.4287 0.2846 0.3686 0.047 Uiso calc U . R 1 . .
H H24B 0.4608 0.4298 0.4162 0.047 Uiso calc U . R 1 . .
H H24C 0.4475 0.2641 0.4507 0.047 Uiso calc U . R 1 . .
C C25 0.55146(15) 0.0898(3) 0.39685(13) 0.0278(6) Uani d . . . 1 . .
H H25A 0.6043 0.0618 0.3927 0.042 Uiso calc U . R 1 . .
H H25B 0.5171 0.0555 0.3554 0.042 Uiso calc U . R 1 . .
H H25C 0.5369 0.0383 0.4376 0.042 Uiso calc U . R 1 . .
B B1 0.62848(15) 0.4850(3) 0.20822(13) 0.0190(6) Uani d . . . 1 . .
C C31 0.63582(13) 0.5378(3) 0.12795(11) 0.0196(5) Uani d . . . 1 . .
F F32 0.76684(7) 0.46436(17) 0.12976(7) 0.0264(3) Uani d . . . 1 . .
C C32 0.70019(13) 0.5247(3) 0.09568(11) 0.0202(5) Uani d . . . 1 . .
F F33 0.76867(8) 0.55067(18) 0.00157(7) 0.0312(3) Uani d . . . 1 . .
C C33 0.70329(14) 0.5679(3) 0.02799(12) 0.0237(5) Uani d . . . 1 . .
F F34 0.64156(9) 0.67181(17) -0.07753(7) 0.0332(4) Uani d . . . 1 . .
C C34 0.63947(15) 0.6292(3) -0.01178(11) 0.0251(5) Uani d . . . 1 . .
F F35 0.51050(8) 0.70568(17) -0.02159(7) 0.0308(3) Uani d . . . 1 . .
C C35 0.57357(14) 0.6445(3) 0.01685(12) 0.0233(5) Uani d . . . 1 . .
F F36 0.50474(7) 0.61107(16) 0.10692(6) 0.0246(3) Uani d . . . 1 . .
C C36 0.57298(13) 0.5985(3) 0.08428(11) 0.0200(5) Uani d . . . 1 . .
C C41 0.56742(13) 0.3346(3) 0.19903(11) 0.0183(5) Uani d . . . 1 . .
F F42 0.65687(8) 0.18403(16) 0.14784(7) 0.0269(3) Uani d . . . 1 . .
C C42 0.58871(14) 0.1945(3) 0.17139(11) 0.0214(5) Uani d . . . 1 . .
F F43 0.57125(10) -0.07038(16) 0.13607(8) 0.0380(4) Uani d . . . 1 . .
C C43 0.54515(15) 0.0596(3) 0.16363(12) 0.0259(6) Uani d . . . 1 . .
F F44 0.43108(10) -0.07002(19) 0.17885(8) 0.0443(4) Uani d . . . 1 . .
C C44 0.47416(15) 0.0602(3) 0.18416(12) 0.0296(6) Uani d . . . 1 . .
F F45 0.37774(8) 0.2025(2) 0.22651(8) 0.0413(4) Uani d . . . 1 . .
C C45 0.44836(14) 0.1968(3) 0.20918(12) 0.0281(6) Uani d . . . 1 . .
F F46 0.46201(8) 0.45812(17) 0.23910(7) 0.0315(3) Uani d . . . 1 . .
C C46 0.49391(14) 0.3288(3) 0.21543(12) 0.0230(5) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 . 1.793(2) ?
P1 C3 . 1.798(2) ?
P1 C11 . 1.804(2) ?
P1 H1 . 1.28(2) ?
C1 C2 . 1.541(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 B1 . 1.648(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.553(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 B1 . 1.652(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C11 C16 . 1.416(3) ?
C11 C12 . 1.419(3) ?
C12 C13 . 1.396(3) ?
C12 C17 . 1.523(3) ?
C13 C14 . 1.385(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(3) ?
C14 C20 . 1.517(3) ?
C15 C16 . 1.390(3) ?
C15 H15 . 0.95 ?
C16 C23 . 1.524(3) ?
C17 C19 . 1.533(3) ?
C17 C18 . 1.536(3) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C22 . 1.523(4) ?
C20 C21 . 1.526(4) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.531(3) ?
C23 C24 . 1.532(3) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
B1 C31 . 1.661(3) ?
B1 C41 . 1.668(3) ?
C31 C32 . 1.391(3) ?
C31 C36 . 1.391(3) ?
F32 C32 . 1.361(3) ?
C32 C33 . 1.386(3) ?
F33 C33 . 1.347(3) ?
C33 C34 . 1.370(4) ?
F34 C34 . 1.345(3) ?
C34 C35 . 1.377(3) ?
F35 C35 . 1.349(3) ?
C35 C36 . 1.380(3) ?
F36 C36 . 1.354(3) ?
C41 C46 . 1.388(3) ?
C41 C42 . 1.389(3) ?
F42 C42 . 1.359(3) ?
C42 C43 . 1.380(3) ?
F43 C43 . 1.346(3) ?
C43 C44 . 1.377(4) ?
F44 C44 . 1.342(3) ?
C44 C45 . 1.370(4) ?
F45 C45 . 1.345(3) ?
C45 C46 . 1.378(4) ?
F46 C46 . 1.354(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C3 . . 110.79(11) ?
C1 P1 C11 . . 112.80(11) ?
C3 P1 C11 . . 115.98(11) ?
C1 P1 H1 . . 103.7(11) ?
C3 P1 H1 . . 105.2(11) ?
C11 P1 H1 . . 107.2(10) ?
C2 C1 P1 . . 109.67(17) ?
C2 C1 H1A . . 109.7 ?
P1 C1 H1A . . 109.7 ?
C2 C1 H1B . . 109.7 ?
P1 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
C1 C2 B1 . . 113.28(19) ?
C1 C2 H2A . . 108.9 ?
B1 C2 H2A . . 108.9 ?
C1 C2 H2B . . 108.9 ?
B1 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C4 C3 P1 . . 112.17(16) ?
C4 C3 H3A . . 109.2 ?
P1 C3 H3A . . 109.2 ?
C4 C3 H3B . . 109.2 ?
P1 C3 H3B . . 109.2 ?
H3A C3 H3B . . 107.9 ?
C3 C4 B1 . . 117.61(19) ?
C3 C4 H4A . . 107.9 ?
B1 C4 H4A . . 107.9 ?
C3 C4 H4B . . 107.9 ?
B1 C4 H4B . . 107.9 ?
H4A C4 H4B . . 107.2 ?
C16 C11 C12 . . 120.6(2) ?
C16 C11 P1 . . 119.03(17) ?
C12 C11 P1 . . 120.08(18) ?
C13 C12 C11 . . 117.6(2) ?
C13 C12 C17 . . 118.4(2) ?
C11 C12 C17 . . 124.0(2) ?
C14 C13 C12 . . 122.9(2) ?
C14 C13 H13 . . 118.5 ?
C12 C13 H13 . . 118.5 ?
C13 C14 C15 . . 118.0(2) ?
C13 C14 C20 . . 122.7(2) ?
C15 C14 C20 . . 119.3(2) ?
C14 C15 C16 . . 122.6(2) ?
C14 C15 H15 . . 118.7 ?
C16 C15 H15 . . 118.7 ?
C15 C16 C11 . . 118.2(2) ?
C15 C16 C23 . . 117.9(2) ?
C11 C16 C23 . . 123.9(2) ?
C12 C17 C19 . . 113.0(2) ?
C12 C17 C18 . . 109.9(2) ?
C19 C17 C18 . . 110.3(2) ?
C12 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C14 C20 C22 . . 109.3(2) ?
C14 C20 C21 . . 114.0(2) ?
C22 C20 C21 . . 110.8(2) ?
C14 C20 H20 . . 107.5 ?
C22 C20 H20 . . 107.5 ?
C21 C20 H20 . . 107.5 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C16 C23 C25 . . 112.2(2) ?
C16 C23 C24 . . 110.52(19) ?
C25 C23 C24 . . 110.9(2) ?
C16 C23 H23 . . 107.7 ?
C25 C23 H23 . . 107.7 ?
C24 C23 H23 . . 107.7 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C2 B1 C4 . . 107.45(19) ?
C2 B1 C31 . . 112.62(19) ?
C4 B1 C31 . . 108.72(19) ?
C2 B1 C41 . . 108.22(19) ?
C4 B1 C41 . . 115.36(19) ?
C31 B1 C41 . . 104.60(18) ?
C32 C31 C36 . . 112.4(2) ?
C32 C31 B1 . . 126.9(2) ?
C36 C31 B1 . . 120.6(2) ?
F32 C32 C33 . . 114.1(2) ?
F32 C32 C31 . . 120.98(19) ?
C33 C32 C31 . . 124.9(2) ?
F33 C33 C34 . . 120.2(2) ?
F33 C33 C32 . . 120.3(2) ?
C34 C33 C32 . . 119.5(2) ?
F34 C34 C33 . . 120.3(2) ?
F34 C34 C35 . . 121.2(2) ?
C33 C34 C35 . . 118.6(2) ?
F35 C35 C34 . . 119.2(2) ?
F35 C35 C36 . . 121.0(2) ?
C34 C35 C36 . . 119.9(2) ?
F36 C36 C35 . . 115.6(2) ?
F36 C36 C31 . . 119.6(2) ?
C35 C36 C31 . . 124.7(2) ?
C46 C41 C42 . . 112.3(2) ?
C46 C41 B1 . . 128.0(2) ?
C42 C41 B1 . . 119.6(2) ?
F42 C42 C43 . . 114.7(2) ?
F42 C42 C41 . . 119.8(2) ?
C43 C42 C41 . . 125.5(2) ?
F43 C43 C44 . . 120.4(2) ?
F43 C43 C42 . . 120.7(2) ?
C44 C43 C42 . . 118.9(2) ?
F44 C44 C45 . . 121.0(2) ?
F44 C44 C43 . . 120.4(2) ?
C45 C44 C43 . . 118.5(2) ?
F45 C45 C44 . . 119.7(2) ?
F45 C45 C46 . . 120.0(2) ?
C44 C45 C46 . . 120.3(2) ?
F46 C46 C45 . . 115.3(2) ?
F46 C46 C41 . . 120.4(2) ?
C45 C46 C41 . . 124.3(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 P1 C1 C2 . . . . 46.1(2) ?
C11 P1 C1 C2 . . . . 177.97(16) ?
P1 C1 C2 B1 . . . . -61.6(2) ?
C1 P1 C3 C4 . . . . -38.3(2) ?
C11 P1 C3 C4 . . . . -168.54(16) ?
P1 C3 C4 B1 . . . . 46.2(3) ?
C1 P1 C11 C16 . . . . -63.0(2) ?
C3 P1 C11 C16 . . . . 66.2(2) ?
C1 P1 C11 C12 . . . . 111.3(2) ?
C3 P1 C11 C12 . . . . -119.43(19) ?
C16 C11 C12 C13 . . . . 1.8(3) ?
P1 C11 C12 C13 . . . . -172.48(18) ?
C16 C11 C12 C17 . . . . -179.5(2) ?
P1 C11 C12 C17 . . . . 6.3(3) ?
C11 C12 C13 C14 . . . . -1.9(3) ?
C17 C12 C13 C14 . . . . 179.3(2) ?
C12 C13 C14 C15 . . . . -0.1(4) ?
C12 C13 C14 C20 . . . . 178.8(2) ?
C13 C14 C15 C16 . . . . 2.4(3) ?
C20 C14 C15 C16 . . . . -176.6(2) ?
C14 C15 C16 C11 . . . . -2.4(3) ?
C14 C15 C16 C23 . . . . 178.9(2) ?
C12 C11 C16 C15 . . . . 0.3(3) ?
P1 C11 C16 C15 . . . . 174.60(17) ?
C12 C11 C16 C23 . . . . 178.9(2) ?
P1 C11 C16 C23 . . . . -6.8(3) ?
C13 C12 C17 C19 . . . . -34.3(3) ?
C11 C12 C17 C19 . . . . 147.0(2) ?
C13 C12 C17 C18 . . . . 89.5(3) ?
C11 C12 C17 C18 . . . . -89.3(3) ?
C13 C14 C20 C22 . . . . -104.7(3) ?
C15 C14 C20 C22 . . . . 74.2(3) ?
C13 C14 C20 C21 . . . . 19.9(3) ?
C15 C14 C20 C21 . . . . -161.2(2) ?
C15 C16 C23 C25 . . . . -58.4(3) ?
C11 C16 C23 C25 . . . . 123.0(2) ?
C15 C16 C23 C24 . . . . 65.9(3) ?
C11 C16 C23 C24 . . . . -112.7(3) ?
C1 C2 B1 C4 . . . . 65.5(2) ?
C1 C2 B1 C31 . . . . -174.76(19) ?
C1 C2 B1 C41 . . . . -59.6(2) ?
C3 C4 B1 C2 . . . . -57.4(3) ?
C3 C4 B1 C31 . . . . -179.6(2) ?
C3 C4 B1 C41 . . . . 63.4(3) ?
C2 B1 C31 C32 . . . . 4.5(3) ?
C4 B1 C31 C32 . . . . 123.5(2) ?
C41 B1 C31 C32 . . . . -112.8(2) ?
C2 B1 C31 C36 . . . . -177.5(2) ?
C4 B1 C31 C36 . . . . -58.5(3) ?
C41 B1 C31 C36 . . . . 65.2(3) ?
C36 C31 C32 F32 . . . . -178.55(19) ?
B1 C31 C32 F32 . . . . -0.5(4) ?
C36 C31 C32 C33 . . . . 0.7(3) ?
B1 C31 C32 C33 . . . . 178.8(2) ?
F32 C32 C33 F33 . . . . -0.8(3) ?
C31 C32 C33 F33 . . . . 179.9(2) ?
F32 C32 C33 C34 . . . . 179.6(2) ?
C31 C32 C33 C34 . . . . 0.2(4) ?
F33 C33 C34 F34 . . . . 0.3(4) ?
C32 C33 C34 F34 . . . . 180.0(2) ?
F33 C33 C34 C35 . . . . 179.7(2) ?
C32 C33 C34 C35 . . . . -0.7(4) ?
F34 C34 C35 F35 . . . . -1.1(3) ?
C33 C34 C35 F35 . . . . 179.5(2) ?
F34 C34 C35 C36 . . . . 179.4(2) ?
C33 C34 C35 C36 . . . . 0.1(4) ?
F35 C35 C36 F36 . . . . 3.5(3) ?
C34 C35 C36 F36 . . . . -177.1(2) ?
F35 C35 C36 C31 . . . . -178.4(2) ?
C34 C35 C36 C31 . . . . 1.0(4) ?
C32 C31 C36 F36 . . . . 176.64(19) ?
B1 C31 C36 F36 . . . . -1.6(3) ?
C32 C31 C36 C35 . . . . -1.3(3) ?
B1 C31 C36 C35 . . . . -179.6(2) ?
C2 B1 C41 C46 . . . . 127.4(2) ?
C4 B1 C41 C46 . . . . 7.1(3) ?
C31 B1 C41 C46 . . . . -112.3(2) ?
C2 B1 C41 C42 . . . . -53.1(3) ?
C4 B1 C41 C42 . . . . -173.5(2) ?
C31 B1 C41 C42 . . . . 67.2(3) ?
C46 C41 C42 F42 . . . . 175.20(19) ?
B1 C41 C42 F42 . . . . -4.4(3) ?
C46 C41 C42 C43 . . . . -3.2(3) ?
B1 C41 C42 C43 . . . . 177.2(2) ?
F42 C42 C43 F43 . . . . 1.4(3) ?
C41 C42 C43 F43 . . . . 179.9(2) ?
F42 C42 C43 C44 . . . . -178.2(2) ?
C41 C42 C43 C44 . . . . 0.3(4) ?
F43 C43 C44 F44 . . . . 2.0(3) ?
C42 C43 C44 F44 . . . . -178.4(2) ?
F43 C43 C44 C45 . . . . -177.2(2) ?
C42 C43 C44 C45 . . . . 2.4(4) ?
F44 C44 C45 F45 . . . . -2.3(4) ?
C43 C44 C45 F45 . . . . 176.9(2) ?
F44 C44 C45 C46 . . . . 178.9(2) ?
C43 C44 C45 C46 . . . . -2.0(4) ?
F45 C45 C46 F46 . . . . -0.4(3) ?
C44 C45 C46 F46 . . . . 178.5(2) ?
F45 C45 C46 C41 . . . . 179.9(2) ?
C44 C45 C46 C41 . . . . -1.3(4) ?
C42 C41 C46 F46 . . . . -176.04(19) ?
B1 C41 C46 F46 . . . . 3.5(3) ?
C42 C41 C46 C45 . . . . 3.7(3) ?
B1 C41 C46 C45 . . . . -176.8(2) ?

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

data_erk8655
_database_code_depnum_ccdc_archive 'CCDC 1549698'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 B F10 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         746.45

_chemical_melting_point          ?

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

_cell_length_a                   13.2212(8)
_cell_length_b                   16.1944(12)
_cell_length_c                   19.5088(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.223(2)
_cell_angle_gamma                90
_cell_volume                     4165.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5505
_cell_measurement_theta_min      2.3025
_cell_measurement_theta_max      25.3803
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536

_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            46282
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;

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

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

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 -0.033 0.000 0.500 482 145 ' '
2 -0.189 0.500 0.000 482 145 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
One and a half badly disordered dichloromethane molecules were found in
the asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecules. 
;


_reflns_number_total             7340
_reflns_number_gt                4607
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1436
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         7340
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+2.6991P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

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


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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.74665(6) 0.62457(6) 0.47702(4) 0.0164(2) Uani d . . . 1 . .
H H1 0.770(2) 0.6016(17) 0.4153(14) 0.009(8) Uiso d . . . 1 . .
B B1 0.7483(3) 0.4419(2) 0.54560(19) 0.0173(9) Uani d . . . 1 . .
C C1 0.6338(2) 0.5694(2) 0.49296(17) 0.0177(8) Uani d . . . 1 . .
H H1A 0.6102 0.5866 0.5378 0.021 Uiso calc U . R 1 . .
H H1B 0.5798 0.5828 0.4568 0.021 Uiso calc U . R 1 . .
C C2 0.6533(2) 0.47563(19) 0.49368(16) 0.0144(7) Uani d . . . 1 . .
H H2A 0.6654 0.4582 0.4463 0.017 Uiso calc U . R 1 . .
H H2B 0.5906 0.4477 0.5062 0.017 Uiso calc U . R 1 . .
C C3 0.8445(2) 0.5865(2) 0.53678(17) 0.0206(8) Uani d . . . 1 . .
H H3A 0.9101 0.6129 0.5285 0.025 Uiso calc U . R 1 . .
H H3B 0.8284 0.5991 0.5844 0.025 Uiso calc U . R 1 . .
C C4 0.8513(2) 0.4921(2) 0.52637(17) 0.0193(8) Uani d . . . 1 . .
H H4A 0.91 0.4706 0.5553 0.023 Uiso calc U . R 1 . .
H H4B 0.8636 0.4808 0.4778 0.023 Uiso calc U . R 1 . .
C C11 0.7258(2) 0.7343(2) 0.46868(16) 0.0156(7) Uani d . . . 1 . .
C C12 0.7032(2) 0.7832(2) 0.52574(16) 0.0190(8) Uani d . . . 1 . .
C C13 0.6786(3) 0.8659(2) 0.51527(17) 0.0268(9) Uani d . . . 1 . .
H H13 0.6628 0.899 0.5533 0.032 Uiso calc U . R 1 . .
C C14 0.6766(3) 0.9009(2) 0.45042(18) 0.0289(9) Uani d . . . 1 . .
H H14 0.6594 0.9575 0.4441 0.035 Uiso calc U . R 1 . .
C C15 0.6998(3) 0.8531(2) 0.39490(17) 0.0259(9) Uani d . . . 1 . .
H H15 0.6982 0.8776 0.3506 0.031 Uiso calc U . R 1 . .
C C16 0.7253(2) 0.7703(2) 0.40232(16) 0.0176(8) Uani d . . . 1 . .
C C21 0.7048(2) 0.7501(2) 0.59742(16) 0.0180(8) Uani d . . . 1 . .
C C22 0.6142(2) 0.7245(2) 0.62431(16) 0.0192(8) Uani d . . . 1 . .
C C23 0.6164(3) 0.6980(2) 0.69226(16) 0.0215(8) Uani d . . . 1 . .
H H23 0.5552 0.6801 0.7101 0.026 Uiso calc U . R 1 . .
C C24 0.7055(3) 0.6972(2) 0.73476(16) 0.0236(8) Uani d . . . 1 . .
C C25 0.7943(3) 0.7245(2) 0.70724(17) 0.0276(9) Uani d . . . 1 . .
H H25 0.8557 0.725 0.7358 0.033 Uiso calc U . R 1 . .
C C26 0.7956(3) 0.7508(2) 0.63966(17) 0.0251(9) Uani d . . . 1 . .
C C27 0.5138(2) 0.7290(2) 0.58264(17) 0.0263(9) Uani d . . . 1 . .
H H27A 0.4819 0.7825 0.5902 0.039 Uiso calc U . R 1 . .
H H27B 0.4695 0.6846 0.5969 0.039 Uiso calc U . R 1 . .
H H27C 0.5247 0.7227 0.5338 0.039 Uiso calc U . R 1 . .
C C28 0.7060(3) 0.6722(2) 0.80906(16) 0.0300(9) Uani d . . . 1 . .
H H28A 0.7687 0.6421 0.8224 0.045 Uiso calc U . R 1 . .
H H28B 0.6475 0.6366 0.8155 0.045 Uiso calc U . R 1 . .
H H28C 0.7022 0.7216 0.8377 0.045 Uiso calc U . R 1 . .
C C29 0.8935(3) 0.7825(3) 0.61375(19) 0.0371(10) Uani d . . . 1 . .
H H29A 0.9048 0.7561 0.5698 0.056 Uiso calc U . R 1 . .
H H29B 0.95 0.7696 0.6473 0.056 Uiso calc U . R 1 . .
H H29C 0.8889 0.8425 0.6073 0.056 Uiso calc U . R 1 . .
C C31 0.7515(2) 0.7230(2) 0.33975(16) 0.0179(8) Uani d . . . 1 . .
C C32 0.6744(2) 0.6868(2) 0.29613(16) 0.0207(8) Uani d . . . 1 . .
C C33 0.7010(3) 0.6453(2) 0.23788(16) 0.0237(8) Uani d . . . 1 . .
H H33 0.6491 0.6211 0.2081 0.028 Uiso calc U . R 1 . .
C C34 0.8013(3) 0.6381(2) 0.22177(16) 0.0249(9) Uani d . . . 1 . .
C C35 0.8758(3) 0.6745(2) 0.26547(17) 0.0258(9) Uani d . . . 1 . .
H H35 0.9446 0.6701 0.255 0.031 Uiso calc U . R 1 . .
C C36 0.8530(2) 0.7174(2) 0.32433(16) 0.0207(8) Uani d . . . 1 . .
C C37 0.5640(3) 0.6913(3) 0.31114(19) 0.0329(10) Uani d . . . 1 . .
H H37A 0.5509 0.6517 0.3475 0.049 Uiso calc U . R 1 . .
H H37B 0.5213 0.6778 0.2694 0.049 Uiso calc U . R 1 . .
H H37C 0.5482 0.7472 0.3263 0.049 Uiso calc U . R 1 . .
C C38 0.8279(3) 0.5911(3) 0.15863(19) 0.0432(11) Uani d . . . 1 . .
H H38A 0.8527 0.6297 0.125 0.065 Uiso calc U . R 1 . .
H H38B 0.7674 0.5627 0.1384 0.065 Uiso calc U . R 1 . .
H H38C 0.8808 0.5504 0.1715 0.065 Uiso calc U . R 1 . .
C C39 0.9366(3) 0.7561(3) 0.37033(19) 0.0313(9) Uani d . . . 1 . .
H H39A 1.002 0.7456 0.3515 0.047 Uiso calc U . R 1 . .
H H39B 0.9367 0.7322 0.4165 0.047 Uiso calc U . R 1 . .
H H39C 0.9253 0.8158 0.3729 0.047 Uiso calc U . R 1 . .
C C41 0.7339(2) 0.4519(2) 0.62919(16) 0.0182(8) Uani d . . . 1 . .
C C42 0.6479(2) 0.4771(2) 0.66032(16) 0.0209(8) Uani d . . . 1 . .
F F42 0.56216(13) 0.49878(13) 0.62170(9) 0.0251(5) Uani d . . . 1 . .
C C43 0.6389(3) 0.4806(2) 0.73080(17) 0.0232(8) Uani d . . . 1 . .
F F43 0.55196(15) 0.50508(14) 0.75611(10) 0.0349(5) Uani d . . . 1 . .
C C44 0.7200(3) 0.4588(2) 0.77450(16) 0.0279(9) Uani d . . . 1 . .
F F44 0.71414(18) 0.46347(14) 0.84345(9) 0.0413(6) Uani d . . . 1 . .
C C45 0.8072(3) 0.4324(2) 0.74794(17) 0.0302(9) Uani d . . . 1 . .
F F45 0.88777(17) 0.40924(15) 0.79066(10) 0.0461(6) Uani d . . . 1 . .
C C46 0.8114(3) 0.4286(2) 0.67736(17) 0.0241(8) Uani d . . . 1 . .
F F46 0.89904(15) 0.39754(14) 0.65577(10) 0.0359(6) Uani d . . . 1 . .
C C51 0.7544(2) 0.3410(2) 0.53284(15) 0.0157(7) Uani d . . . 1 . .
C C52 0.6733(2) 0.2902(2) 0.54881(16) 0.0168(8) Uani d . . . 1 . .
F F52 0.59214(13) 0.32505(12) 0.57638(9) 0.0215(4) Uani d . . . 1 . .
C C53 0.6688(2) 0.2065(2) 0.53993(16) 0.0197(8) Uani d . . . 1 . .
F F53 0.58793(14) 0.16267(12) 0.55867(10) 0.0292(5) Uani d . . . 1 . .
C C54 0.7484(3) 0.1661(2) 0.51366(17) 0.0224(8) Uani d . . . 1 . .
F F54 0.74663(16) 0.08338(12) 0.50675(10) 0.0331(5) Uani d . . . 1 . .
C C55 0.8300(2) 0.2115(2) 0.49620(16) 0.0222(8) Uani d . . . 1 . .
F F55 0.90897(15) 0.17286(13) 0.46958(11) 0.0366(6) Uani d . . . 1 . .
C C56 0.8313(2) 0.2958(2) 0.50590(16) 0.0167(8) Uani d . . . 1 . .
F F56 0.91665(13) 0.33453(12) 0.48761(10) 0.0276(5) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 . 1.786(3) ?
P1 C3 . 1.786(3) ?
P1 C11 . 1.803(3) ?
P1 H1 . 1.32(3) ?
B1 C2 . 1.648(5) ?
B1 C4 . 1.652(5) ?
B1 C51 . 1.656(5) ?
B1 C41 . 1.663(5) ?
C1 C2 . 1.540(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.546(5) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C11 C12 . 1.416(4) ?
C11 C16 . 1.420(4) ?
C12 C13 . 1.390(5) ?
C12 C21 . 1.496(4) ?
C13 C14 . 1.385(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.387(5) ?
C15 H15 . 0.95 ?
C16 C31 . 1.504(4) ?
C21 C22 . 1.405(4) ?
C21 C26 . 1.405(5) ?
C22 C23 . 1.391(4) ?
C22 C27 . 1.506(5) ?
C23 C24 . 1.390(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.398(5) ?
C24 C28 . 1.504(5) ?
C25 C26 . 1.387(5) ?
C25 H25 . 0.95 ?
C26 C29 . 1.514(5) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.399(4) ?
C31 C32 . 1.407(5) ?
C32 C33 . 1.388(5) ?
C32 C37 . 1.511(5) ?
C33 C34 . 1.390(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.386(5) ?
C34 C38 . 1.511(5) ?
C35 C36 . 1.394(5) ?
C35 H35 . 0.95 ?
C36 C39 . 1.508(5) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C42 . 1.389(4) ?
C41 C46 . 1.391(5) ?
C42 F42 . 1.360(4) ?
C42 C43 . 1.390(4) ?
C43 F43 . 1.343(4) ?
C43 C44 . 1.367(5) ?
C44 F44 . 1.355(4) ?
C44 C45 . 1.367(5) ?
C45 F45 . 1.356(4) ?
C45 C46 . 1.384(5) ?
C46 F46 . 1.358(4) ?
C51 C56 . 1.387(4) ?
C51 C52 . 1.403(4) ?
C52 F52 . 1.358(3) ?
C52 C53 . 1.367(5) ?
C53 F53 . 1.356(4) ?
C53 C54 . 1.370(5) ?
C54 F54 . 1.347(4) ?
C54 C55 . 1.369(5) ?
C55 F55 . 1.353(4) ?
C55 C56 . 1.379(5) ?
C56 F56 . 1.362(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C3 . . 106.74(16) ?
C1 P1 C11 . . 112.62(15) ?
C3 P1 C11 . . 119.82(15) ?
C1 P1 H1 . . 105.8(12) ?
C3 P1 H1 . . 107.0(12) ?
C11 P1 H1 . . 103.9(12) ?
C2 B1 C4 . . 107.5(3) ?
C2 B1 C51 . . 106.1(3) ?
C4 B1 C51 . . 113.6(3) ?
C2 B1 C41 . . 115.7(3) ?
C4 B1 C41 . . 109.3(3) ?
C51 B1 C41 . . 104.7(3) ?
C2 C1 P1 . . 110.7(2) ?
C2 C1 H1A . . 109.5 ?
P1 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
P1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
C1 C2 B1 . . 116.9(3) ?
C1 C2 H2A . . 108.1 ?
B1 C2 H2A . . 108.1 ?
C1 C2 H2B . . 108.1 ?
B1 C2 H2B . . 108.1 ?
H2A C2 H2B . . 107.3 ?
C4 C3 P1 . . 107.5(2) ?
C4 C3 H3A . . 110.2 ?
P1 C3 H3A . . 110.2 ?
C4 C3 H3B . . 110.2 ?
P1 C3 H3B . . 110.2 ?
H3A C3 H3B . . 108.5 ?
C3 C4 B1 . . 113.6(3) ?
C3 C4 H4A . . 108.8 ?
B1 C4 H4A . . 108.8 ?
C3 C4 H4B . . 108.8 ?
B1 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
C12 C11 C16 . . 120.0(3) ?
C12 C11 P1 . . 121.3(2) ?
C16 C11 P1 . . 118.6(2) ?
C13 C12 C11 . . 119.0(3) ?
C13 C12 C21 . . 118.0(3) ?
C11 C12 C21 . . 123.0(3) ?
C14 C13 C12 . . 121.2(3) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.7(3) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.7(3) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C11 . . 118.5(3) ?
C15 C16 C31 . . 118.5(3) ?
C11 C16 C31 . . 123.0(3) ?
C22 C21 C26 . . 119.9(3) ?
C22 C21 C12 . . 120.1(3) ?
C26 C21 C12 . . 119.9(3) ?
C23 C22 C21 . . 119.2(3) ?
C23 C22 C27 . . 119.0(3) ?
C21 C22 C27 . . 121.7(3) ?
C24 C23 C22 . . 121.9(3) ?
C24 C23 H23 . . 119.0 ?
C22 C23 H23 . . 119.0 ?
C23 C24 C25 . . 117.8(3) ?
C23 C24 C28 . . 121.4(3) ?
C25 C24 C28 . . 120.7(3) ?
C26 C25 C24 . . 122.1(3) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 C21 . . 119.0(3) ?
C25 C26 C29 . . 119.5(3) ?
C21 C26 C29 . . 121.4(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 . . 120.5(3) ?
C36 C31 C16 . . 119.3(3) ?
C32 C31 C16 . . 120.2(3) ?
C33 C32 C31 . . 118.7(3) ?
C33 C32 C37 . . 119.3(3) ?
C31 C32 C37 . . 122.0(3) ?
C32 C33 C34 . . 122.0(3) ?
C32 C33 H33 . . 119.0 ?
C34 C33 H33 . . 119.0 ?
C35 C34 C33 . . 118.1(3) ?
C35 C34 C38 . . 121.3(3) ?
C33 C34 C38 . . 120.6(3) ?
C34 C35 C36 . . 122.2(3) ?
C34 C35 H35 . . 118.9 ?
C36 C35 H35 . . 118.9 ?
C35 C36 C31 . . 118.6(3) ?
C35 C36 C39 . . 120.3(3) ?
C31 C36 C39 . . 121.2(3) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C36 C39 H39A . . 109.5 ?
C36 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C36 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C42 C41 C46 . . 111.7(3) ?
C42 C41 B1 . . 127.8(3) ?
C46 C41 B1 . . 120.3(3) ?
F42 C42 C41 . . 120.6(3) ?
F42 C42 C43 . . 114.1(3) ?
C41 C42 C43 . . 125.3(3) ?
F43 C43 C44 . . 120.0(3) ?
F43 C43 C42 . . 120.9(3) ?
C44 C43 C42 . . 119.1(3) ?
F44 C44 C43 . . 120.3(3) ?
F44 C44 C45 . . 120.3(3) ?
C43 C44 C45 . . 119.3(3) ?
F45 C45 C44 . . 120.0(3) ?
F45 C45 C46 . . 120.8(3) ?
C44 C45 C46 . . 119.2(3) ?
F46 C46 C45 . . 115.0(3) ?
F46 C46 C41 . . 119.6(3) ?
C45 C46 C41 . . 125.3(3) ?
C56 C51 C52 . . 111.6(3) ?
C56 C51 B1 . . 128.5(3) ?
C52 C51 B1 . . 119.9(3) ?
F52 C52 C53 . . 115.7(3) ?
F52 C52 C51 . . 118.9(3) ?
C53 C52 C51 . . 125.4(3) ?
F53 C53 C52 . . 120.9(3) ?
F53 C53 C54 . . 119.6(3) ?
C52 C53 C54 . . 119.6(3) ?
F54 C54 C55 . . 121.1(3) ?
F54 C54 C53 . . 120.3(3) ?
C55 C54 C53 . . 118.6(3) ?
F55 C55 C54 . . 119.5(3) ?
F55 C55 C56 . . 120.6(3) ?
C54 C55 C56 . . 119.9(3) ?
F56 C56 C55 . . 115.0(3) ?
F56 C56 C51 . . 120.1(3) ?
C55 C56 C51 . . 124.9(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 P1 C1 C2 . . . . -51.3(3) ?
C11 P1 C1 C2 . . . . 175.3(2) ?
P1 C1 C2 B1 . . . . 53.6(3) ?
C4 B1 C2 C1 . . . . -55.4(4) ?
C51 B1 C2 C1 . . . . -177.4(2) ?
C41 B1 C2 C1 . . . . 67.0(4) ?
C1 P1 C3 C4 . . . . 56.6(2) ?
C11 P1 C3 C4 . . . . -173.9(2) ?
P1 C3 C4 B1 . . . . -64.8(3) ?
C2 B1 C4 C3 . . . . 61.6(3) ?
C51 B1 C4 C3 . . . . 178.7(3) ?
C41 B1 C4 C3 . . . . -64.7(4) ?
C1 P1 C11 C12 . . . . 68.8(3) ?
C3 P1 C11 C12 . . . . -57.9(3) ?
C1 P1 C11 C16 . . . . -106.7(3) ?
C3 P1 C11 C16 . . . . 126.6(3) ?
C16 C11 C12 C13 . . . . 1.4(5) ?
P1 C11 C12 C13 . . . . -174.1(3) ?
C16 C11 C12 C21 . . . . -178.4(3) ?
P1 C11 C12 C21 . . . . 6.1(4) ?
C11 C12 C13 C14 . . . . -0.5(5) ?
C21 C12 C13 C14 . . . . 179.3(3) ?
C12 C13 C14 C15 . . . . -0.2(6) ?
C13 C14 C15 C16 . . . . -0.1(6) ?
C14 C15 C16 C11 . . . . 1.0(5) ?
C14 C15 C16 C31 . . . . -178.8(3) ?
C12 C11 C16 C15 . . . . -1.6(5) ?
P1 C11 C16 C15 . . . . 174.0(3) ?
C12 C11 C16 C31 . . . . 178.1(3) ?
P1 C11 C16 C31 . . . . -6.3(4) ?
C13 C12 C21 C22 . . . . 83.0(4) ?
C11 C12 C21 C22 . . . . -97.2(4) ?
C13 C12 C21 C26 . . . . -91.9(4) ?
C11 C12 C21 C26 . . . . 87.9(4) ?
C26 C21 C22 C23 . . . . -1.6(5) ?
C12 C21 C22 C23 . . . . -176.6(3) ?
C26 C21 C22 C27 . . . . 175.2(3) ?
C12 C21 C22 C27 . . . . 0.3(5) ?
C21 C22 C23 C24 . . . . 0.8(5) ?
C27 C22 C23 C24 . . . . -176.1(3) ?
C22 C23 C24 C25 . . . . 0.4(5) ?
C22 C23 C24 C28 . . . . 177.1(3) ?
C23 C24 C25 C26 . . . . -0.9(6) ?
C28 C24 C25 C26 . . . . -177.6(3) ?
C24 C25 C26 C21 . . . . 0.1(6) ?
C24 C25 C26 C29 . . . . 177.8(4) ?
C22 C21 C26 C25 . . . . 1.2(5) ?
C12 C21 C26 C25 . . . . 176.2(3) ?
C22 C21 C26 C29 . . . . -176.5(3) ?
C12 C21 C26 C29 . . . . -1.5(5) ?
C15 C16 C31 C36 . . . . 92.7(4) ?
C11 C16 C31 C36 . . . . -87.1(4) ?
C15 C16 C31 C32 . . . . -85.4(4) ?
C11 C16 C31 C32 . . . . 94.9(4) ?
C36 C31 C32 C33 . . . . 0.4(5) ?
C16 C31 C32 C33 . . . . 178.4(3) ?
C36 C31 C32 C37 . . . . 179.8(3) ?
C16 C31 C32 C37 . . . . -2.1(5) ?
C31 C32 C33 C34 . . . . 0.4(5) ?
C37 C32 C33 C34 . . . . -179.1(3) ?
C32 C33 C34 C35 . . . . -0.6(5) ?
C32 C33 C34 C38 . . . . 178.9(3) ?
C33 C34 C35 C36 . . . . 0.2(5) ?
C38 C34 C35 C36 . . . . -179.4(4) ?
C34 C35 C36 C31 . . . . 0.6(5) ?
C34 C35 C36 C39 . . . . -179.9(4) ?
C32 C31 C36 C35 . . . . -0.8(5) ?
C16 C31 C36 C35 . . . . -178.9(3) ?
C32 C31 C36 C39 . . . . 179.7(3) ?
C16 C31 C36 C39 . . . . 1.6(5) ?
C2 B1 C41 C42 . . . . 7.4(5) ?
C4 B1 C41 C42 . . . . 128.9(4) ?
C51 B1 C41 C42 . . . . -109.1(4) ?
C2 B1 C41 C46 . . . . -177.3(3) ?
C4 B1 C41 C46 . . . . -55.8(4) ?
C51 B1 C41 C46 . . . . 66.3(4) ?
C46 C41 C42 F42 . . . . -177.0(3) ?
B1 C41 C42 F42 . . . . -1.4(5) ?
C46 C41 C42 C43 . . . . 1.2(5) ?
B1 C41 C42 C43 . . . . 176.9(3) ?
F42 C42 C43 F43 . . . . -1.0(5) ?
C41 C42 C43 F43 . . . . -179.3(3) ?
F42 C42 C43 C44 . . . . 178.9(3) ?
C41 C42 C43 C44 . . . . 0.6(6) ?
F43 C43 C44 F44 . . . . -1.6(5) ?
C42 C43 C44 F44 . . . . 178.5(3) ?
F43 C43 C44 C45 . . . . 178.6(3) ?
C42 C43 C44 C45 . . . . -1.3(6) ?
F44 C44 C45 F45 . . . . 1.2(6) ?
C43 C44 C45 F45 . . . . -179.0(3) ?
F44 C44 C45 C46 . . . . -179.6(3) ?
C43 C44 C45 C46 . . . . 0.2(6) ?
F45 C45 C46 F46 . . . . 2.5(5) ?
C44 C45 C46 F46 . . . . -176.7(3) ?
F45 C45 C46 C41 . . . . -179.0(3) ?
C44 C45 C46 C41 . . . . 1.9(6) ?
C42 C41 C46 F46 . . . . 176.1(3) ?
B1 C41 C46 F46 . . . . 0.0(5) ?
C42 C41 C46 C45 . . . . -2.5(5) ?
B1 C41 C46 C45 . . . . -178.5(4) ?
C2 B1 C51 C56 . . . . 114.8(3) ?
C4 B1 C51 C56 . . . . -3.1(5) ?
C41 B1 C51 C56 . . . . -122.3(3) ?
C2 B1 C51 C52 . . . . -63.8(3) ?
C4 B1 C51 C52 . . . . 178.2(3) ?
C41 B1 C51 C52 . . . . 59.1(4) ?
C56 C51 C52 F52 . . . . 179.4(3) ?
B1 C51 C52 F52 . . . . -1.8(4) ?
C56 C51 C52 C53 . . . . 0.4(5) ?
B1 C51 C52 C53 . . . . 179.3(3) ?
F52 C52 C53 F53 . . . . -0.7(4) ?
C51 C52 C53 F53 . . . . 178.3(3) ?
F52 C52 C53 C54 . . . . -178.7(3) ?
C51 C52 C53 C54 . . . . 0.3(5) ?
F53 C53 C54 F54 . . . . -0.3(5) ?
C52 C53 C54 F54 . . . . 177.8(3) ?
F53 C53 C54 C55 . . . . -178.9(3) ?
C52 C53 C54 C55 . . . . -0.8(5) ?
F54 C54 C55 F55 . . . . 2.0(5) ?
C53 C54 C55 F55 . . . . -179.4(3) ?
F54 C54 C55 C56 . . . . -177.9(3) ?
C53 C54 C55 C56 . . . . 0.7(5) ?
F55 C55 C56 F56 . . . . -0.7(4) ?
C54 C55 C56 F56 . . . . 179.2(3) ?
F55 C55 C56 C51 . . . . -179.9(3) ?
C54 C55 C56 C51 . . . . 0.0(5) ?
C52 C51 C56 F56 . . . . -179.7(3) ?
B1 C51 C56 F56 . . . . 1.6(5) ?
C52 C51 C56 C55 . . . . -0.5(5) ?
B1 C51 C56 C55 . . . . -179.3(3) ?


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

data_erk8518
_database_code_depnum_ccdc_archive 'CCDC 1549700'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 B F10 P'
_chemical_formula_weight         678.42

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                   13.2091(5)
_cell_length_b                   14.4202(6)
_cell_length_c                   17.4143(7)
_cell_angle_alpha                102.465(2)
_cell_angle_beta                 96.491(2)
_cell_angle_gamma                91.561(2)
_cell_volume                     3213.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6443
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            22688
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10899
_reflns_number_gt                6769
_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 positions at P1A and P1B atoms were refined freely, but with 
 P-H distance restraints (DFIX).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+22.5694P] 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         10899
_refine_ls_number_parameters     855
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.30543(16) 0.61442(14) 0.27686(12) 0.0323(5) Uani 1 1 d D . .
H1 H 0.368(4) 0.616(5) 0.334(3) 0.028(19) Uiso 1 1 d D . .
B1A B 0.3301(7) 0.8416(6) 0.2971(5) 0.032(2) Uani 1 1 d . . .
C1A C 0.2107(6) 0.6929(5) 0.3159(5) 0.038(2) Uani 1 1 d . . .
H101 H 0.1546 0.6938 0.2733 0.046 Uiso 1 1 calc R . .
H102 H 0.1816 0.6687 0.3583 0.046 Uiso 1 1 calc R . .
C2A C 0.2571(6) 0.7950(5) 0.3498(5) 0.0345(19) Uani 1 1 d . . .
H201 H 0.2972 0.7958 0.4015 0.041 Uiso 1 1 calc R . .
H202 H 0.2001 0.8373 0.3603 0.041 Uiso 1 1 calc R . .
C3A C 0.3838(6) 0.6714(5) 0.2196(5) 0.0353(19) Uani 1 1 d . . .
H301 H 0.4421 0.6324 0.2051 0.042 Uiso 1 1 calc R . .
H302 H 0.3433 0.6798 0.1704 0.042 Uiso 1 1 calc R . .
C4A C 0.4220(6) 0.7688(5) 0.2728(4) 0.0346(19) Uani 1 1 d . . .
H401 H 0.4696 0.8000 0.2449 0.041 Uiso 1 1 calc R . .
H402 H 0.4609 0.7583 0.3219 0.041 Uiso 1 1 calc R . .
C11A C 0.2616(6) 0.4889(5) 0.2469(4) 0.0296(17) Uani 1 1 d . . .
C12A C 0.1983(6) 0.4507(5) 0.1754(4) 0.0302(17) Uani 1 1 d . . .
C13A C 0.1516(6) 0.3599(5) 0.1659(5) 0.0316(18) Uani 1 1 d . . .
H13A H 0.1064 0.3346 0.1192 0.038 Uiso 1 1 calc R . .
C14A C 0.1691(6) 0.3058(5) 0.2224(4) 0.0337(19) Uani 1 1 d . . .
C15A C 0.2355(6) 0.3439(5) 0.2903(4) 0.0357(19) Uani 1 1 d . . .
H15A H 0.2478 0.3068 0.3290 0.043 Uiso 1 1 calc R . .
C16A C 0.2847(6) 0.4329(5) 0.3046(4) 0.0318(18) Uani 1 1 d . . .
C17A C 0.1838(6) 0.4936(5) 0.1011(4) 0.0346(19) Uani 1 1 d . . .
C18A C 0.1042(7) 0.4362(6) 0.0351(5) 0.047(2) Uani 1 1 d . . .
H18A H 0.0969 0.4675 -0.0097 0.070 Uiso 1 1 calc R . .
H18B H 0.0383 0.4330 0.0556 0.070 Uiso 1 1 calc R . .
H18C H 0.1267 0.3717 0.0175 0.070 Uiso 1 1 calc R . .
C19A C 0.1425(7) 0.5958(5) 0.1167(5) 0.040(2) Uani 1 1 d . . .
H19A H 0.1916 0.6394 0.1551 0.060 Uiso 1 1 calc R . .
H19B H 0.0770 0.5944 0.1380 0.060 Uiso 1 1 calc R . .
H19C H 0.1331 0.6175 0.0669 0.060 Uiso 1 1 calc R . .
C20A C 0.2867(7) 0.4906(6) 0.0675(5) 0.041(2) Uani 1 1 d . . .
H20A H 0.3077 0.4249 0.0556 0.062 Uiso 1 1 calc R . .
H20B H 0.3383 0.5302 0.1066 0.062 Uiso 1 1 calc R . .
H20C H 0.2797 0.5148 0.0188 0.062 Uiso 1 1 calc R . .
C21A C 0.1201(7) 0.2051(5) 0.2114(5) 0.041(2) Uani 1 1 d . . .
C22A C 0.0539(9) 0.1719(6) 0.1322(6) 0.067(3) Uani 1 1 d . . .
H22A H 0.0953 0.1728 0.0890 0.101 Uiso 1 1 calc R . .
H22B H -0.0022 0.2145 0.1287 0.101 Uiso 1 1 calc R . .
H22C H 0.0260 0.1070 0.1278 0.101 Uiso 1 1 calc R . .
C23A C 0.0552(9) 0.2020(7) 0.2777(6) 0.072(3) Uani 1 1 d . . .
H23A H 0.0262 0.1372 0.2716 0.108 Uiso 1 1 calc R . .
H23B H -0.0001 0.2456 0.2753 0.108 Uiso 1 1 calc R . .
H23C H 0.0977 0.2212 0.3290 0.108 Uiso 1 1 calc R . .
C24A C 0.2049(8) 0.1355(6) 0.2140(6) 0.061(3) Uani 1 1 d . . .
H24A H 0.2418 0.1321 0.1678 0.091 Uiso 1 1 calc R . .
H24B H 0.1750 0.0723 0.2132 0.091 Uiso 1 1 calc R . .
H24C H 0.2522 0.1573 0.2625 0.091 Uiso 1 1 calc R . .
C25A C 0.3645(6) 0.4604(5) 0.3796(4) 0.0361(19) Uani 1 1 d . . .
C26A C 0.3807(7) 0.3763(6) 0.4210(5) 0.049(2) Uani 1 1 d . . .
H26A H 0.4013 0.3213 0.3834 0.074 Uiso 1 1 calc R . .
H26B H 0.3169 0.3595 0.4398 0.074 Uiso 1 1 calc R . .
H26C H 0.4341 0.3947 0.4662 0.074 Uiso 1 1 calc R . .
C27A C 0.4702(6) 0.4814(6) 0.3556(5) 0.044(2) Uani 1 1 d . . .
H27A H 0.4977 0.4218 0.3299 0.066 Uiso 1 1 calc R . .
H27B H 0.5164 0.5117 0.4030 0.066 Uiso 1 1 calc R . .
H27C H 0.4636 0.5242 0.3188 0.066 Uiso 1 1 calc R . .
C28A C 0.3298(7) 0.5409(6) 0.4431(5) 0.044(2) Uani 1 1 d . . .
H28A H 0.3706 0.5428 0.4942 0.066 Uiso 1 1 calc R . .
H28B H 0.2576 0.5291 0.4478 0.066 Uiso 1 1 calc R . .
H28C H 0.3392 0.6018 0.4279 0.066 Uiso 1 1 calc R . .
C31A C 0.2720(6) 0.8646(5) 0.2126(4) 0.0318(18) Uani 1 1 d . . .
F32A F 0.1018(4) 0.8185(3) 0.2257(3) 0.0492(13) Uani 1 1 d . . .
C32A C 0.1701(6) 0.8511(5) 0.1833(5) 0.0362(19) Uani 1 1 d . . .
F33A F 0.0268(4) 0.8530(4) 0.0892(4) 0.0740(18) Uani 1 1 d . . .
C33A C 0.1274(7) 0.8707(5) 0.1123(5) 0.042(2) Uani 1 1 d . . .
F34A F 0.1474(5) 0.9255(4) -0.0030(3) 0.0714(17) Uani 1 1 d . . .
C34A C 0.1875(8) 0.9056(6) 0.0659(5) 0.048(2) Uani 1 1 d . . .
F35A F 0.3511(4) 0.9608(4) 0.0476(3) 0.0591(14) Uani 1 1 d . . .
C35A C 0.2905(7) 0.9228(6) 0.0922(5) 0.043(2) Uani 1 1 d . . .
F36A F 0.4299(4) 0.9251(3) 0.1841(3) 0.0498(13) Uani 1 1 d . . .
C36A C 0.3283(6) 0.9027(6) 0.1629(4) 0.0342(19) Uani 1 1 d . . .
C41A C 0.3777(6) 0.9468(5) 0.3519(4) 0.0307(18) Uani 1 1 d . . .
F42A F 0.2099(3) 1.0029(3) 0.3502(3) 0.0416(11) Uani 1 1 d . . .
C42A C 0.3118(6) 1.0173(5) 0.3749(5) 0.0337(19) Uani 1 1 d . . .
F43A F 0.2709(4) 1.1712(3) 0.4423(3) 0.0469(12) Uani 1 1 d . . .
C43A C 0.3407(6) 1.1059(6) 0.4228(5) 0.038(2) Uani 1 1 d . . .
F44A F 0.4725(4) 1.2112(3) 0.5006(3) 0.0525(13) Uani 1 1 d . . .
C44A C 0.4419(6) 1.1259(5) 0.4517(5) 0.0358(19) Uani 1 1 d . . .
F45A F 0.6103(4) 1.0791(3) 0.4574(3) 0.0485(13) Uani 1 1 d . . .
C45A C 0.5110(6) 1.0603(6) 0.4311(5) 0.0366(19) Uani 1 1 d . . .
F46A F 0.5535(4) 0.9124(3) 0.3660(3) 0.0455(12) Uani 1 1 d . . .
C46A C 0.4779(6) 0.9733(5) 0.3815(4) 0.0331(18) Uani 1 1 d . . .
P1B P -0.20098(17) -0.22614(14) 0.27088(12) 0.0327(5) Uani 1 1 d D . .
H2 H -0.141(4) -0.200(4) 0.330(2) 0.028(19) Uiso 1 1 d D . .
B1B B -0.1731(7) -0.4415(6) 0.2894(5) 0.030(2) Uani 1 1 d . . .
C1B C -0.2965(6) -0.2894(5) 0.3091(5) 0.0343(19) Uani 1 1 d . . .
H111 H -0.3262 -0.2450 0.3514 0.041 Uiso 1 1 calc R . .
H112 H -0.3521 -0.3157 0.2662 0.041 Uiso 1 1 calc R . .
C2B C -0.2479(6) -0.3716(5) 0.3430(4) 0.0340(19) Uani 1 1 d . . .
H211 H -0.3041 -0.4121 0.3535 0.041 Uiso 1 1 calc R . .
H212 H -0.2080 -0.3430 0.3947 0.041 Uiso 1 1 calc R . .
C3B C -0.1268(6) -0.3088(5) 0.2126(5) 0.038(2) Uani 1 1 d . . .
H311 H -0.1699 -0.3456 0.1650 0.046 Uiso 1 1 calc R . .
H312 H -0.0705 -0.2747 0.1952 0.046 Uiso 1 1 calc R . .
C4B C -0.0829(6) -0.3766(5) 0.2649(4) 0.0324(18) Uani 1 1 d . . .
H411 H -0.0434 -0.3384 0.3137 0.039 Uiso 1 1 calc R . .
H412 H -0.0357 -0.4190 0.2357 0.039 Uiso 1 1 calc R . .
C11B C -0.2433(6) -0.1168(5) 0.2443(4) 0.0312(18) Uani 1 1 d . . .
C12B C -0.3084(6) -0.1139(5) 0.1740(4) 0.0271(17) Uani 1 1 d . . .
C13B C -0.3497(6) -0.0273(5) 0.1673(4) 0.0314(18) Uani 1 1 d . . .
H13B H -0.3924 -0.0246 0.1202 0.038 Uiso 1 1 calc R . .
C14B C -0.3312(6) 0.0544(5) 0.2263(4) 0.0317(18) Uani 1 1 d . . .
C15B C -0.2646(6) 0.0504(5) 0.2921(4) 0.0335(19) Uani 1 1 d . . .
H15B H -0.2504 0.1071 0.3320 0.040 Uiso 1 1 calc R . .
C16B C -0.2168(6) -0.0308(5) 0.3042(4) 0.0289(17) Uani 1 1 d . . .
C17B C -0.3267(6) -0.1951(5) 0.0978(4) 0.0332(18) Uani 1 1 d . . .
C18B C -0.4059(7) -0.1701(6) 0.0342(5) 0.049(2) Uani 1 1 d . . .
H18D H -0.3800 -0.1145 0.0170 0.073 Uiso 1 1 calc R . .
H18E H -0.4700 -0.1556 0.0565 0.073 Uiso 1 1 calc R . .
H18F H -0.4180 -0.2242 -0.0113 0.073 Uiso 1 1 calc R . .
C19B C -0.3688(6) -0.2893(5) 0.1132(5) 0.038(2) Uani 1 1 d . . .
H19D H -0.3874 -0.3348 0.0625 0.058 Uiso 1 1 calc R . .
H19E H -0.4292 -0.2776 0.1410 0.058 Uiso 1 1 calc R . .
H19F H -0.3165 -0.3155 0.1458 0.058 Uiso 1 1 calc R . .
C20B C -0.2261(7) -0.2049(6) 0.0608(5) 0.042(2) Uani 1 1 d . . .
H20D H -0.1736 -0.2253 0.0971 0.063 Uiso 1 1 calc R . .
H20E H -0.2041 -0.1434 0.0511 0.063 Uiso 1 1 calc R . .
H20F H -0.2364 -0.2522 0.0105 0.063 Uiso 1 1 calc R . .
C21B C -0.3745(7) 0.1485(5) 0.2180(4) 0.036(2) Uani 1 1 d . . .
C22B C -0.4457(8) 0.1407(6) 0.1404(5) 0.058(3) Uani 1 1 d . . .
H22D H -0.4086 0.1162 0.0953 0.086 Uiso 1 1 calc R . .
H22E H -0.4694 0.2037 0.1371 0.086 Uiso 1 1 calc R . .
H22F H -0.5045 0.0974 0.1394 0.086 Uiso 1 1 calc R . .
C23B C -0.4345(8) 0.1871(6) 0.2872(5) 0.055(3) Uani 1 1 d . . .
H23D H -0.4949 0.1449 0.2842 0.082 Uiso 1 1 calc R . .
H23E H -0.4559 0.2509 0.2843 0.082 Uiso 1 1 calc R . .
H23F H -0.3912 0.1902 0.3373 0.082 Uiso 1 1 calc R . .
C24B C -0.2854(7) 0.2196(6) 0.2184(5) 0.049(2) Uani 1 1 d . . .
H24D H -0.2404 0.2281 0.2684 0.073 Uiso 1 1 calc R . .
H24E H -0.3122 0.2809 0.2131 0.073 Uiso 1 1 calc R . .
H24F H -0.2469 0.1952 0.1741 0.073 Uiso 1 1 calc R . .
C25B C -0.1367(6) -0.0196(5) 0.3787(4) 0.0334(18) Uani 1 1 d . . .
C26B C -0.1184(7) 0.0865(6) 0.4214(5) 0.046(2) Uani 1 1 d . . .
H26D H -0.0639 0.0930 0.4656 0.068 Uiso 1 1 calc R . .
H26E H -0.1812 0.1103 0.4416 0.068 Uiso 1 1 calc R . .
H26F H -0.0984 0.1235 0.3839 0.068 Uiso 1 1 calc R . .
C27B C -0.0321(6) -0.0511(6) 0.3554(5) 0.0357(19) Uani 1 1 d . . .
H27D H -0.0401 -0.1144 0.3201 0.054 Uiso 1 1 calc R . .
H27E H 0.0140 -0.0532 0.4032 0.054 Uiso 1 1 calc R . .
H27F H -0.0034 -0.0057 0.3280 0.054 Uiso 1 1 calc R . .
C28B C -0.1752(7) -0.0683(6) 0.4427(5) 0.043(2) Uani 1 1 d . . .
H28D H -0.1768 -0.1375 0.4240 0.065 Uiso 1 1 calc R . .
H28E H -0.2440 -0.0486 0.4520 0.065 Uiso 1 1 calc R . .
H28F H -0.1290 -0.0493 0.4922 0.065 Uiso 1 1 calc R . .
C31B C -0.2312(6) -0.5148(5) 0.2066(4) 0.0333(19) Uani 1 1 d . . .
F32B F -0.4019(3) -0.4698(3) 0.2171(3) 0.0452(12) Uani 1 1 d . . .
C32B C -0.3338(6) -0.5242(5) 0.1772(5) 0.0319(18) Uani 1 1 d . . .
F33B F -0.4761(4) -0.5885(4) 0.0843(3) 0.0632(15) Uani 1 1 d . . .
C33B C -0.3759(6) -0.5852(6) 0.1084(5) 0.041(2) Uani 1 1 d . . .
F34B F -0.3526(4) -0.7067(3) -0.0027(3) 0.0600(15) Uani 1 1 d . . .
C34B C -0.3142(8) -0.6451(6) 0.0652(5) 0.046(2) Uani 1 1 d . . .
F35B F -0.1498(4) -0.7003(3) 0.0493(3) 0.0503(13) Uani 1 1 d . . .
C35B C -0.2116(7) -0.6414(5) 0.0902(4) 0.0364(19) Uani 1 1 d . . .
F36B F -0.0716(3) -0.5805(3) 0.1812(3) 0.0443(12) Uani 1 1 d . . .
C36B C -0.1733(5) -0.5779(5) 0.1595(4) 0.0297(17) Uani 1 1 d . . .
C41B C -0.1264(6) -0.5152(5) 0.3462(4) 0.0280(17) Uani 1 1 d . . .
F42B F -0.2939(3) -0.5777(3) 0.3484(3) 0.0385(11) Uani 1 1 d . . .
C42B C -0.1916(6) -0.5765(5) 0.3717(4) 0.0311(18) Uani 1 1 d . . .
F43B F -0.2306(4) -0.6967(3) 0.4398(3) 0.0459(12) Uani 1 1 d . . .
C43B C -0.1620(7) -0.6389(5) 0.4188(5) 0.036(2) Uani 1 1 d . . .
F44B F -0.0277(4) -0.6992(3) 0.4924(3) 0.0507(13) Uani 1 1 d . . .
C44B C -0.0605(7) -0.6408(5) 0.4455(5) 0.038(2) Uani 1 1 d . . .
F45B F 0.1098(4) -0.5854(3) 0.4468(3) 0.0496(13) Uani 1 1 d . . .
C45B C 0.0091(7) -0.5832(6) 0.4223(5) 0.040(2) Uani 1 1 d . . .
F46B F 0.0504(4) -0.4688(3) 0.3546(3) 0.0461(12) Uani 1 1 d . . .
C46B C -0.0232(7) -0.5224(5) 0.3739(4) 0.038(2) 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
P1A C1A 1.802(8) . ?
P1A C3A 1.811(8) . ?
P1A C11A 1.830(7) . ?
P1A H1 1.211(16) . ?
B1A C2A 1.629(12) . ?
B1A C4A 1.659(12) . ?
B1A C41A 1.672(11) . ?
B1A C31A 1.682(12) . ?
C1A C2A 1.546(10) . ?
C1A H101 0.9900 . ?
C1A H102 0.9900 . ?
C2A H201 0.9900 . ?
C2A H202 0.9900 . ?
C3A C4A 1.542(10) . ?
C3A H301 0.9900 . ?
C3A H302 0.9900 . ?
C4A H401 0.9900 . ?
C4A H402 0.9900 . ?
C11A C12A 1.414(10) . ?
C11A C16A 1.432(10) . ?
C12A C13A 1.400(10) . ?
C12A C17A 1.545(10) . ?
C13A C14A 1.385(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(10) . ?
C14A C21A 1.538(11) . ?
C15A C16A 1.383(10) . ?
C15A H15A 0.9500 . ?
C16A C25A 1.554(10) . ?
C17A C20A 1.537(11) . ?
C17A C18A 1.543(11) . ?
C17A C19A 1.565(10) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C23A 1.521(13) . ?
C21A C22A 1.522(11) . ?
C21A C24A 1.528(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C28A 1.539(11) . ?
C25A C27A 1.542(11) . ?
C25A C26A 1.549(11) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C31A C32A 1.377(11) . ?
C31A C36A 1.391(11) . ?
F32A C32A 1.362(9) . ?
C32A C33A 1.389(11) . ?
F33A C33A 1.344(10) . ?
C33A C34A 1.356(13) . ?
F34A C34A 1.347(9) . ?
C34A C35A 1.384(12) . ?
F35A C35A 1.359(10) . ?
C35A C36A 1.367(11) . ?
F36A C36A 1.362(9) . ?
C41A C46A 1.378(11) . ?
C41A C42A 1.379(10) . ?
F42A C42A 1.363(9) . ?
C42A C43A 1.384(10) . ?
F43A C43A 1.354(9) . ?
C43A C44A 1.373(11) . ?
F44A C44A 1.359(8) . ?
C44A C45A 1.354(11) . ?
F45A C45A 1.340(9) . ?
C45A C46A 1.388(10) . ?
F46A C46A 1.359(8) . ?
P1B C3B 1.782(8) . ?
P1B C1B 1.804(8) . ?
P1B C11B 1.821(8) . ?
P1B H2 1.214(16) . ?
B1B C4B 1.644(11) . ?
B1B C2B 1.650(11) . ?
B1B C31B 1.683(11) . ?
B1B C41B 1.684(11) . ?
C1B C2B 1.557(10) . ?
C1B H111 0.9900 . ?
C1B H112 0.9900 . ?
C2B H211 0.9900 . ?
C2B H212 0.9900 . ?
C3B C4B 1.554(10) . ?
C3B H311 0.9900 . ?
C3B H312 0.9900 . ?
C4B H411 0.9900 . ?
C4B H412 0.9900 . ?
C11B C12B 1.423(10) . ?
C11B C16B 1.444(10) . ?
C12B C13B 1.399(10) . ?
C12B C17B 1.559(9) . ?
C13B C14B 1.382(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.376(10) . ?
C14B C21B 1.516(10) . ?
C15B C16B 1.389(10) . ?
C15B H15B 0.9500 . ?
C16B C25B 1.556(10) . ?
C17B C20B 1.538(11) . ?
C17B C19B 1.542(11) . ?
C17B C18B 1.543(11) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C23B 1.530(12) . ?
C21B C22B 1.537(11) . ?
C21B C24B 1.538(12) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C27B 1.537(11) . ?
C25B C26B 1.550(10) . ?
C25B C28B 1.561(11) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C31B C32B 1.385(11) . ?
C31B C36B 1.395(10) . ?
F32B C32B 1.361(8) . ?
C32B C33B 1.374(11) . ?
F33B C33B 1.339(9) . ?
C33B C34B 1.369(12) . ?
F34B C34B 1.352(9) . ?
C34B C35B 1.372(12) . ?
F35B C35B 1.343(9) . ?
C35B C36B 1.382(10) . ?
F36B C36B 1.357(8) . ?
C41B C42B 1.392(11) . ?
C41B C46B 1.409(11) . ?
F42B C42B 1.364(9) . ?
C42B C43B 1.378(10) . ?
F43B C43B 1.347(9) . ?
C43B C44B 1.372(12) . ?
F44B C44B 1.342(9) . ?
C44B C45B 1.372(12) . ?
F45B C45B 1.353(9) . ?
C45B C46B 1.386(11) . ?
F46B C46B 1.342(9) . ?

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
C1A P1A C3A 110.6(4) . . ?
C1A P1A C11A 114.3(4) . . ?
C3A P1A C11A 123.0(3) . . ?
C1A P1A H1 104(3) . . ?
C3A P1A H1 98(3) . . ?
C11A P1A H1 103(3) . . ?
C2A B1A C4A 109.1(7) . . ?
C2A B1A C41A 107.5(6) . . ?
C4A B1A C41A 111.4(6) . . ?
C2A B1A C31A 115.9(7) . . ?
C4A B1A C31A 107.2(6) . . ?
C41A B1A C31A 105.6(6) . . ?
C2A C1A P1A 111.2(6) . . ?
C2A C1A H101 109.4 . . ?
P1A C1A H101 109.4 . . ?
C2A C1A H102 109.4 . . ?
P1A C1A H102 109.4 . . ?
H101 C1A H102 108.0 . . ?
C1A C2A B1A 118.4(6) . . ?
C1A C2A H201 107.7 . . ?
B1A C2A H201 107.7 . . ?
C1A C2A H202 107.7 . . ?
B1A C2A H202 107.7 . . ?
H201 C2A H202 107.1 . . ?
C4A C3A P1A 106.4(5) . . ?
C4A C3A H301 110.4 . . ?
P1A C3A H301 110.4 . . ?
C4A C3A H302 110.4 . . ?
P1A C3A H302 110.4 . . ?
H301 C3A H302 108.6 . . ?
C3A C4A B1A 114.3(6) . . ?
C3A C4A H401 108.7 . . ?
B1A C4A H401 108.7 . . ?
C3A C4A H402 108.7 . . ?
B1A C4A H402 108.7 . . ?
H401 C4A H402 107.6 . . ?
C12A C11A C16A 120.8(7) . . ?
C12A C11A P1A 122.8(6) . . ?
C16A C11A P1A 116.0(6) . . ?
C13A C12A C11A 118.0(7) . . ?
C13A C12A C17A 114.9(6) . . ?
C11A C12A C17A 126.7(7) . . ?
C14A C13A C12A 122.2(7) . . ?
C14A C13A H13A 118.9 . . ?
C12A C13A H13A 118.9 . . ?
C13A C14A C15A 118.2(7) . . ?
C13A C14A C21A 122.4(7) . . ?
C15A C14A C21A 119.4(7) . . ?
C16A C15A C14A 123.5(7) . . ?
C16A C15A H15A 118.3 . . ?
C14A C15A H15A 118.3 . . ?
C15A C16A C11A 117.1(7) . . ?
C15A C16A C25A 116.7(7) . . ?
C11A C16A C25A 126.1(7) . . ?
C20A C17A C18A 107.2(6) . . ?
C20A C17A C12A 107.2(6) . . ?
C18A C17A C12A 113.1(7) . . ?
C20A C17A C19A 112.2(7) . . ?
C18A C17A C19A 103.2(6) . . ?
C12A C17A C19A 113.9(6) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C23A C21A C22A 108.8(8) . . ?
C23A C21A C24A 109.5(8) . . ?
C22A C21A C24A 107.1(7) . . ?
C23A C21A C14A 109.8(7) . . ?
C22A C21A C14A 112.9(7) . . ?
C24A C21A C14A 108.7(7) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C28A C25A C27A 113.7(6) . . ?
C28A C25A C26A 104.8(7) . . ?
C27A C25A C26A 104.2(7) . . ?
C28A C25A C16A 112.3(7) . . ?
C27A C25A C16A 110.0(6) . . ?
C26A C25A C16A 111.5(6) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C32A C31A C36A 111.6(7) . . ?
C32A C31A B1A 128.2(7) . . ?
C36A C31A B1A 120.2(7) . . ?
F32A C32A C31A 120.3(7) . . ?
F32A C32A C33A 114.5(7) . . ?
C31A C32A C33A 125.2(8) . . ?
F33A C33A C34A 120.3(8) . . ?
F33A C33A C32A 119.8(8) . . ?
C34A C33A C32A 119.9(8) . . ?
F34A C34A C33A 120.8(9) . . ?
F34A C34A C35A 121.0(9) . . ?
C33A C34A C35A 118.2(8) . . ?
F35A C35A C36A 121.8(8) . . ?
F35A C35A C34A 118.8(8) . . ?
C36A C35A C34A 119.4(8) . . ?
F36A C36A C35A 114.4(7) . . ?
F36A C36A C31A 119.9(7) . . ?
C35A C36A C31A 125.7(8) . . ?
C46A C41A C42A 112.9(7) . . ?
C46A C41A B1A 127.9(7) . . ?
C42A C41A B1A 119.1(7) . . ?
F42A C42A C41A 120.4(6) . . ?
F42A C42A C43A 114.7(7) . . ?
C41A C42A C43A 124.9(8) . . ?
F43A C43A C44A 120.4(7) . . ?
F43A C43A C42A 121.0(7) . . ?
C44A C43A C42A 118.6(8) . . ?
C45A C44A F44A 120.1(7) . . ?
C45A C44A C43A 119.7(7) . . ?
F44A C44A C43A 120.1(8) . . ?
F45A C45A C44A 120.6(7) . . ?
F45A C45A C46A 120.2(7) . . ?
C44A C45A C46A 119.2(7) . . ?
F46A C46A C41A 121.2(7) . . ?
F46A C46A C45A 114.1(7) . . ?
C41A C46A C45A 124.7(7) . . ?
C3B P1B C1B 109.8(4) . . ?
C3B P1B C11B 123.8(4) . . ?
C1B P1B C11B 114.1(4) . . ?
C3B P1B H2 100(3) . . ?
C1B P1B H2 100(3) . . ?
C11B P1B H2 105(3) . . ?
C4B B1B C2B 109.5(6) . . ?
C4B B1B C31B 108.7(6) . . ?
C2B B1B C31B 115.9(7) . . ?
C4B B1B C41B 112.6(6) . . ?
C2B B1B C41B 105.9(6) . . ?
C31B B1B C41B 104.2(6) . . ?
C2B C1B P1B 110.0(5) . . ?
C2B C1B H111 109.7 . . ?
P1B C1B H111 109.7 . . ?
C2B C1B H112 109.7 . . ?
P1B C1B H112 109.7 . . ?
H111 C1B H112 108.2 . . ?
C1B C2B B1B 118.4(6) . . ?
C1B C2B H211 107.7 . . ?
B1B C2B H211 107.7 . . ?
C1B C2B H212 107.7 . . ?
B1B C2B H212 107.7 . . ?
H211 C2B H212 107.1 . . ?
C4B C3B P1B 107.6(5) . . ?
C4B C3B H311 110.2 . . ?
P1B C3B H311 110.2 . . ?
C4B C3B H312 110.2 . . ?
P1B C3B H312 110.2 . . ?
H311 C3B H312 108.5 . . ?
C3B C4B B1B 112.2(6) . . ?
C3B C4B H411 109.2 . . ?
B1B C4B H411 109.2 . . ?
C3B C4B H412 109.2 . . ?
B1B C4B H412 109.2 . . ?
H411 C4B H412 107.9 . . ?
C12B C11B C16B 120.1(7) . . ?
C12B C11B P1B 124.0(5) . . ?
C16B C11B P1B 115.6(5) . . ?
C13B C12B C11B 118.1(6) . . ?
C13B C12B C17B 115.5(6) . . ?
C11B C12B C17B 125.8(6) . . ?
C14B C13B C12B 122.8(7) . . ?
C14B C13B H13B 118.6 . . ?
C12B C13B H13B 118.6 . . ?
C15B C14B C13B 117.7(7) . . ?
C15B C14B C21B 119.6(6) . . ?
C13B C14B C21B 122.5(7) . . ?
C14B C15B C16B 124.5(7) . . ?
C14B C15B H15B 117.8 . . ?
C16B C15B H15B 117.8 . . ?
C15B C16B C11B 116.6(7) . . ?
C15B C16B C25B 117.2(6) . . ?
C11B C16B C25B 126.2(7) . . ?
C20B C17B C19B 113.2(6) . . ?
C20B C17B C18B 105.6(7) . . ?
C19B C17B C18B 105.1(6) . . ?
C20B C17B C12B 107.5(6) . . ?
C19B C17B C12B 113.1(6) . . ?
C18B C17B C12B 112.1(6) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C14B C21B C23B 110.2(7) . . ?
C14B C21B C22B 112.8(6) . . ?
C23B C21B C22B 108.2(7) . . ?
C14B C21B C24B 108.5(7) . . ?
C23B C21B C24B 109.3(7) . . ?
C22B C21B C24B 107.8(7) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C27B C25B C26B 105.0(7) . . ?
C27B C25B C16B 110.9(6) . . ?
C26B C25B C16B 110.5(6) . . ?
C27B C25B C28B 113.7(6) . . ?
C26B C25B C28B 104.1(6) . . ?
C16B C25B C28B 112.2(6) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32B C31B C36B 112.2(7) . . ?
C32B C31B B1B 128.6(7) . . ?
C36B C31B B1B 119.2(7) . . ?
F32B C32B C33B 114.5(7) . . ?
F32B C32B C31B 120.0(7) . . ?
C33B C32B C31B 125.5(8) . . ?
F33B C33B C34B 119.8(8) . . ?
F33B C33B C32B 121.2(8) . . ?
C34B C33B C32B 119.0(8) . . ?
F34B C34B C33B 121.0(8) . . ?
F34B C34B C35B 119.5(8) . . ?
C33B C34B C35B 119.5(7) . . ?
F35B C35B C34B 120.6(7) . . ?
F35B C35B C36B 120.5(7) . . ?
C34B C35B C36B 118.9(7) . . ?
F36B C36B C35B 115.2(7) . . ?
F36B C36B C31B 119.9(7) . . ?
C35B C36B C31B 124.8(7) . . ?
C42B C41B C46B 112.7(7) . . ?
C42B C41B B1B 120.7(7) . . ?
C46B C41B B1B 126.7(7) . . ?
F42B C42B C43B 115.5(7) . . ?
F42B C42B C41B 118.9(7) . . ?
C43B C42B C41B 125.6(8) . . ?
F43B C43B C44B 119.6(7) . . ?
F43B C43B C42B 121.5(8) . . ?
C44B C43B C42B 118.9(8) . . ?
F44B C44B C43B 121.3(8) . . ?
F44B C44B C45B 119.4(8) . . ?
C43B C44B C45B 119.3(8) . . ?
F45B C45B C44B 120.2(7) . . ?
F45B C45B C46B 119.5(8) . . ?
C44B C45B C46B 120.3(8) . . ?
F46B C46B C45B 116.0(8) . . ?
F46B C46B C41B 120.8(7) . . ?
C45B C46B C41B 123.3(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
C3A P1A C1A C2A -43.6(7) . . . . ?
C11A P1A C1A C2A 172.6(5) . . . . ?
P1A C1A C2A B1A 46.4(9) . . . . ?
C4A B1A C2A C1A -53.6(9) . . . . ?
C41A B1A C2A C1A -174.6(7) . . . . ?
C31A B1A C2A C1A 67.5(9) . . . . ?
C1A P1A C3A C4A 51.5(6) . . . . ?
C11A P1A C3A C4A -168.4(5) . . . . ?
P1A C3A C4A B1A -62.7(7) . . . . ?
C2A B1A C4A C3A 63.4(8) . . . . ?
C41A B1A C4A C3A -178.0(6) . . . . ?
C31A B1A C4A C3A -62.9(8) . . . . ?
C1A P1A C11A C12A 77.5(7) . . . . ?
C3A P1A C11A C12A -61.3(8) . . . . ?
C1A P1A C11A C16A -95.2(7) . . . . ?
C3A P1A C11A C16A 126.0(6) . . . . ?
C16A C11A C12A C13A 5.7(11) . . . . ?
P1A C11A C12A C13A -166.6(6) . . . . ?
C16A C11A C12A C17A -166.8(7) . . . . ?
P1A C11A C12A C17A 20.9(11) . . . . ?
C11A C12A C13A C14A -2.9(11) . . . . ?
C17A C12A C13A C14A 170.5(7) . . . . ?
C12A C13A C14A C15A -0.1(12) . . . . ?
C12A C13A C14A C21A -178.5(7) . . . . ?
C13A C14A C15A C16A 0.2(12) . . . . ?
C21A C14A C15A C16A 178.7(8) . . . . ?
C14A C15A C16A C11A 2.5(12) . . . . ?
C14A C15A C16A C25A -174.2(7) . . . . ?
C12A C11A C16A C15A -5.5(11) . . . . ?
P1A C11A C16A C15A 167.3(6) . . . . ?
C12A C11A C16A C25A 170.8(7) . . . . ?
P1A C11A C16A C25A -16.4(10) . . . . ?
C13A C12A C17A C20A -107.2(7) . . . . ?
C11A C12A C17A C20A 65.5(9) . . . . ?
C13A C12A C17A C18A 10.6(9) . . . . ?
C11A C12A C17A C18A -176.7(7) . . . . ?
C13A C12A C17A C19A 128.1(8) . . . . ?
C11A C12A C17A C19A -59.2(10) . . . . ?
C13A C14A C21A C23A -120.2(9) . . . . ?
C15A C14A C21A C23A 61.5(11) . . . . ?
C13A C14A C21A C22A 1.4(12) . . . . ?
C15A C14A C21A C22A -176.9(8) . . . . ?
C13A C14A C21A C24A 120.1(9) . . . . ?
C15A C14A C21A C24A -58.3(10) . . . . ?
C15A C16A C25A C28A -112.1(8) . . . . ?
C11A C16A C25A C28A 71.6(10) . . . . ?
C15A C16A C25A C27A 120.2(8) . . . . ?
C11A C16A C25A C27A -56.1(10) . . . . ?
C15A C16A C25A C26A 5.2(10) . . . . ?
C11A C16A C25A C26A -171.2(8) . . . . ?
C2A B1A C31A C32A 1.7(11) . . . . ?
C4A B1A C31A C32A 123.8(8) . . . . ?
C41A B1A C31A C32A -117.2(8) . . . . ?
C2A B1A C31A C36A -178.8(7) . . . . ?
C4A B1A C31A C36A -56.7(8) . . . . ?
C41A B1A C31A C36A 62.3(9) . . . . ?
C36A C31A C32A F32A -176.9(7) . . . . ?
B1A C31A C32A F32A 2.7(12) . . . . ?
C36A C31A C32A C33A 1.3(11) . . . . ?
B1A C31A C32A C33A -179.2(7) . . . . ?
F32A C32A C33A F33A -2.8(11) . . . . ?
C31A C32A C33A F33A 178.9(7) . . . . ?
F32A C32A C33A C34A 178.5(7) . . . . ?
C31A C32A C33A C34A 0.3(13) . . . . ?
F33A C33A C34A F34A 1.6(13) . . . . ?
C32A C33A C34A F34A -179.7(7) . . . . ?
F33A C33A C34A C35A 179.9(8) . . . . ?
C32A C33A C34A C35A -1.5(13) . . . . ?
F34A C34A C35A F35A 0.4(12) . . . . ?
C33A C34A C35A F35A -177.8(7) . . . . ?
F34A C34A C35A C36A 179.3(7) . . . . ?
C33A C34A C35A C36A 1.1(13) . . . . ?
F35A C35A C36A F36A 0.7(11) . . . . ?
C34A C35A C36A F36A -178.1(7) . . . . ?
F35A C35A C36A C31A 179.5(7) . . . . ?
C34A C35A C36A C31A 0.7(13) . . . . ?
C32A C31A C36A F36A 177.0(7) . . . . ?
B1A C31A C36A F36A -2.6(10) . . . . ?
C32A C31A C36A C35A -1.7(11) . . . . ?
B1A C31A C36A C35A 178.7(7) . . . . ?
C2A B1A C41A C46A 114.2(9) . . . . ?
C4A B1A C41A C46A -5.3(11) . . . . ?
C31A B1A C41A C46A -121.5(8) . . . . ?
C2A B1A C41A C42A -62.9(9) . . . . ?
C4A B1A C41A C42A 177.6(7) . . . . ?
C31A B1A C41A C42A 61.5(9) . . . . ?
C46A C41A C42A F42A 179.5(7) . . . . ?
B1A C41A C42A F42A -3.0(11) . . . . ?
C46A C41A C42A C43A -0.2(11) . . . . ?
B1A C41A C42A C43A 177.3(7) . . . . ?
F42A C42A C43A F43A 0.1(11) . . . . ?
C41A C42A C43A F43A 179.8(7) . . . . ?
F42A C42A C43A C44A 178.8(7) . . . . ?
C41A C42A C43A C44A -1.5(12) . . . . ?
F43A C43A C44A C45A -179.4(7) . . . . ?
C42A C43A C44A C45A 1.9(12) . . . . ?
F43A C43A C44A F44A 0.5(12) . . . . ?
C42A C43A C44A F44A -178.2(7) . . . . ?
F44A C44A C45A F45A -1.2(12) . . . . ?
C43A C44A C45A F45A 178.8(7) . . . . ?
F44A C44A C45A C46A 179.4(7) . . . . ?
C43A C44A C45A C46A -0.6(12) . . . . ?
C42A C41A C46A F46A 179.1(7) . . . . ?
B1A C41A C46A F46A 1.9(12) . . . . ?
C42A C41A C46A C45A 1.6(12) . . . . ?
B1A C41A C46A C45A -175.6(8) . . . . ?
F45A C45A C46A F46A 1.7(11) . . . . ?
C44A C45A C46A F46A -178.9(7) . . . . ?
F45A C45A C46A C41A 179.4(7) . . . . ?
C44A C45A C46A C41A -1.2(13) . . . . ?
C3B P1B C1B C2B 45.6(6) . . . . ?
C11B P1B C1B C2B -170.5(5) . . . . ?
P1B C1B C2B B1B -46.7(8) . . . . ?
C4B B1B C2B C1B 53.6(9) . . . . ?
C31B B1B C2B C1B -69.7(9) . . . . ?
C41B B1B C2B C1B 175.3(6) . . . . ?
C1B P1B C3B C4B -55.1(6) . . . . ?
C11B P1B C3B C4B 165.3(5) . . . . ?
P1B C3B C4B B1B 64.5(7) . . . . ?
C2B B1B C4B C3B -62.4(8) . . . . ?
C31B B1B C4B C3B 65.1(8) . . . . ?
C41B B1B C4B C3B -180.0(6) . . . . ?
C3B P1B C11B C12B 61.2(8) . . . . ?
C1B P1B C11B C12B -76.9(7) . . . . ?
C3B P1B C11B C16B -125.9(6) . . . . ?
C1B P1B C11B C16B 95.9(6) . . . . ?
C16B C11B C12B C13B -3.7(11) . . . . ?
P1B C11B C12B C13B 168.9(6) . . . . ?
C16B C11B C12B C17B 167.3(7) . . . . ?
P1B C11B C12B C17B -20.2(11) . . . . ?
C11B C12B C13B C14B -1.0(12) . . . . ?
C17B C12B C13B C14B -172.8(7) . . . . ?
C12B C13B C14B C15B 3.6(12) . . . . ?
C12B C13B C14B C21B 178.8(7) . . . . ?
C13B C14B C15B C16B -1.7(12) . . . . ?
C21B C14B C15B C16B -177.0(8) . . . . ?
C14B C15B C16B C11B -2.7(12) . . . . ?
C14B C15B C16B C25B 174.8(7) . . . . ?
C12B C11B C16B C15B 5.4(11) . . . . ?
P1B C11B C16B C15B -167.7(6) . . . . ?
C12B C11B C16B C25B -171.9(7) . . . . ?
P1B C11B C16B C25B 14.9(10) . . . . ?
C13B C12B C17B C20B 104.0(8) . . . . ?
C11B C12B C17B C20B -67.2(9) . . . . ?
C13B C12B C17B C19B -130.3(7) . . . . ?
C11B C12B C17B C19B 58.5(10) . . . . ?
C13B C12B C17B C18B -11.6(10) . . . . ?
C11B C12B C17B C18B 177.2(7) . . . . ?
C15B C14B C21B C23B -60.1(10) . . . . ?
C13B C14B C21B C23B 124.9(8) . . . . ?
C15B C14B C21B C22B 178.8(8) . . . . ?
C13B C14B C21B C22B 3.8(12) . . . . ?
C15B C14B C21B C24B 59.5(9) . . . . ?
C13B C14B C21B C24B -115.5(8) . . . . ?
C15B C16B C25B C27B -121.9(7) . . . . ?
C11B C16B C25B C27B 55.4(10) . . . . ?
C15B C16B C25B C26B -5.9(10) . . . . ?
C11B C16B C25B C26B 171.4(7) . . . . ?
C15B C16B C25B C28B 109.7(8) . . . . ?
C11B C16B C25B C28B -73.0(10) . . . . ?
C4B B1B C31B C32B -123.6(8) . . . . ?
C2B B1B C31B C32B 0.2(11) . . . . ?
C41B B1B C31B C32B 116.1(8) . . . . ?
C4B B1B C31B C36B 57.9(9) . . . . ?
C2B B1B C31B C36B -178.3(7) . . . . ?
C41B B1B C31B C36B -62.4(8) . . . . ?
C36B C31B C32B F32B 178.2(6) . . . . ?
B1B C31B C32B F32B -0.3(12) . . . . ?
C36B C31B C32B C33B -2.3(11) . . . . ?
B1B C31B C32B C33B 179.2(7) . . . . ?
F32B C32B C33B F33B 0.3(11) . . . . ?
C31B C32B C33B F33B -179.2(7) . . . . ?
F32B C32B C33B C34B -178.0(7) . . . . ?
C31B C32B C33B C34B 2.5(12) . . . . ?
F33B C33B C34B F34B 1.3(12) . . . . ?
C32B C33B C34B F34B 179.6(7) . . . . ?
F33B C33B C34B C35B 180.0(8) . . . . ?
C32B C33B C34B C35B -1.7(12) . . . . ?
F34B C34B C35B F35B -2.1(12) . . . . ?
C33B C34B C35B F35B 179.2(7) . . . . ?
F34B C34B C35B C36B 179.7(7) . . . . ?
C33B C34B C35B C36B 1.0(12) . . . . ?
F35B C35B C36B F36B 0.1(11) . . . . ?
C34B C35B C36B F36B 178.3(7) . . . . ?
F35B C35B C36B C31B -179.2(7) . . . . ?
C34B C35B C36B C31B -0.9(12) . . . . ?
C32B C31B C36B F36B -177.8(7) . . . . ?
B1B C31B C36B F36B 0.9(10) . . . . ?
C32B C31B C36B C35B 1.5(11) . . . . ?
B1B C31B C36B C35B -179.8(7) . . . . ?
C4B B1B C41B C42B -179.2(6) . . . . ?
C2B B1B C41B C42B 61.2(8) . . . . ?
C31B B1B C41B C42B -61.5(8) . . . . ?
C4B B1B C41B C46B 1.8(10) . . . . ?
C2B B1B C41B C46B -117.9(8) . . . . ?
C31B B1B C41B C46B 119.4(8) . . . . ?
C46B C41B C42B F42B -179.2(6) . . . . ?
B1B C41B C42B F42B 1.6(10) . . . . ?
C46B C41B C42B C43B -0.1(10) . . . . ?
B1B C41B C42B C43B -179.3(7) . . . . ?
F42B C42B C43B F43B 0.0(10) . . . . ?
C41B C42B C43B F43B -179.1(7) . . . . ?
F42B C42B C43B C44B -179.1(7) . . . . ?
C41B C42B C43B C44B 1.8(12) . . . . ?
F43B C43B C44B F44B -0.1(11) . . . . ?
C42B C43B C44B F44B 179.1(7) . . . . ?
F43B C43B C44B C45B 178.5(7) . . . . ?
C42B C43B C44B C45B -2.3(11) . . . . ?
F44B C44B C45B F45B -0.2(11) . . . . ?
C43B C44B C45B F45B -178.7(7) . . . . ?
F44B C44B C45B C46B 179.9(7) . . . . ?
C43B C44B C45B C46B 1.4(12) . . . . ?
F45B C45B C46B F46B -0.1(10) . . . . ?
C44B C45B C46B F46B 179.8(7) . . . . ?
F45B C45B C46B C41B -179.5(7) . . . . ?
C44B C45B C46B C41B 0.4(12) . . . . ?
C42B C41B C46B F46B 179.6(6) . . . . ?
B1B C41B C46B F46B -1.3(11) . . . . ?
C42B C41B C46B C45B -1.0(10) . . . . ?
B1B C41B C46B C45B 178.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_erk8398
_database_code_depnum_ccdc_archive 'CCDC 1549702'
_audit_update_record             
;
2017-05-12 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C141 H111 B6 F60 O3 P3'
_chemical_formula_weight         3151.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.29160(10)
_cell_length_b                   38.2278(4)
_cell_length_c                   34.9960(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.268(3)
_cell_angle_gamma                90.00
_cell_volume                     16443.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    27569
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6384
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_T_max  0.9852
_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            82529
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             28002
_reflns_number_gt                16175
_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 badly disordered toluene molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) 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 -0.003 0.000 0.000 974 163 ' '
2 0.691 0.500 0.000 818 152 ' '
3 0.701 0.704 0.215 40 2 ' '
4 0.590 0.789 0.231 17 1 ' '
5 0.799 0.204 0.285 40 2 ' '
6 0.910 0.289 0.269 17 1 ' '
7 0.568 0.500 0.500 974 163 ' '
8 0.878 1.000 0.500 818 152 ' '
9 0.201 0.796 0.715 40 2 ' '
10 0.090 0.711 0.731 18 1 ' '
11 0.299 0.296 0.785 40 2 ' '
12 0.410 0.211 0.769 18 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_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)+(0.0596P)²+23.9356P] 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         28002
_refine_ls_number_parameters     1945
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.051
_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 0.68160(9) 0.24780(3) 0.90322(3) 0.0324(3) Uani 1 1 d . . .
C1A C 0.6252(4) 0.24204(12) 0.85480(13) 0.0394(11) Uani 1 1 d . . .
H101 H 0.5466 0.2465 0.8548 0.047 Uiso 1 1 calc R . .
H102 H 0.6594 0.2585 0.8371 0.047 Uiso 1 1 calc R . .
C2A C 0.6480(3) 0.20436(12) 0.84246(13) 0.0390(11) Uani 1 1 d . . .
H201 H 0.5998 0.1882 0.8560 0.047 Uiso 1 1 calc R . .
H202 H 0.6356 0.2017 0.8149 0.047 Uiso 1 1 calc R . .
C3A C 0.7627(3) 0.19688(12) 0.85200(12) 0.0333(10) Uani 1 1 d . . .
O1 O 0.8187(2) 0.17355(8) 0.83639(8) 0.0341(7) Uani 1 1 d . . .
C4A C 0.7015(4) 0.29570(11) 0.90976(13) 0.0384(11) Uani 1 1 d . . .
H401 H 0.6414 0.3046 0.9253 0.046 Uiso 1 1 calc R . .
H402 H 0.7687 0.2992 0.9244 0.046 Uiso 1 1 calc R . .
C5A C 0.7081(4) 0.31807(11) 0.87322(13) 0.0370(10) Uani 1 1 d . . .
H501 H 0.6551 0.3088 0.8548 0.044 Uiso 1 1 calc R . .
H502 H 0.7805 0.3147 0.8622 0.044 Uiso 1 1 calc R . .
C11A C 0.5851(3) 0.22630(12) 0.93611(12) 0.0348(10) Uani 1 1 d . . .
C12A C 0.4775(3) 0.21799(12) 0.92147(13) 0.0383(11) Uani 1 1 d . . .
C13A C 0.4360(4) 0.18504(13) 0.93060(14) 0.0444(12) Uani 1 1 d . . .
H13A H 0.3727 0.1775 0.9179 0.053 Uiso 1 1 calc R . .
C14A C 0.4825(3) 0.16312(12) 0.95703(14) 0.0396(11) Uani 1 1 d . . .
C15A C 0.5693(3) 0.17633(12) 0.97783(14) 0.0400(11) Uani 1 1 d . . .
H15A H 0.5945 0.1635 0.9990 0.048 Uiso 1 1 calc R . .
C16A C 0.6215(3) 0.20790(12) 0.96879(12) 0.0361(10) Uani 1 1 d . . .
C17A C 0.3930(3) 0.24420(13) 0.90482(14) 0.0440(12) Uani 1 1 d . . .
C18A C 0.3411(4) 0.23203(16) 0.86691(16) 0.0663(16) Uani 1 1 d . . .
H18A H 0.2851 0.2485 0.8592 0.099 Uiso 1 1 calc R . .
H18B H 0.3090 0.2091 0.8704 0.099 Uiso 1 1 calc R . .
H18C H 0.3965 0.2308 0.8473 0.099 Uiso 1 1 calc R . .
C19A C 0.4303(4) 0.28226(13) 0.90172(14) 0.0468(12) Uani 1 1 d . . .
H19A H 0.4633 0.2895 0.9257 0.070 Uiso 1 1 calc R . .
H19B H 0.3681 0.2971 0.8961 0.070 Uiso 1 1 calc R . .
H19C H 0.4832 0.2844 0.8814 0.070 Uiso 1 1 calc R . .
C20A C 0.3026(4) 0.24499(16) 0.93582(17) 0.0612(15) Uani 1 1 d . . .
H20A H 0.3349 0.2503 0.9605 0.092 Uiso 1 1 calc R . .
H20B H 0.2671 0.2223 0.9369 0.092 Uiso 1 1 calc R . .
H20C H 0.2494 0.2628 0.9293 0.092 Uiso 1 1 calc R . .
C21A C 0.4344(4) 0.12681(13) 0.96617(16) 0.0528(13) Uani 1 1 d . . .
C22A C 0.3586(5) 0.11403(15) 0.93393(18) 0.0709(17) Uani 1 1 d . . .
H22A H 0.3950 0.1165 0.9096 0.106 Uiso 1 1 calc R . .
H22B H 0.2925 0.1279 0.9338 0.106 Uiso 1 1 calc R . .
H22C H 0.3406 0.0896 0.9381 0.106 Uiso 1 1 calc R . .
C23A C 0.5261(5) 0.09976(15) 0.9712(2) 0.079(2) Uani 1 1 d . . .
H23A H 0.4947 0.0770 0.9763 0.119 Uiso 1 1 calc R . .
H23B H 0.5723 0.1066 0.9925 0.119 Uiso 1 1 calc R . .
H23C H 0.5691 0.0987 0.9481 0.119 Uiso 1 1 calc R . .
C24A C 0.3686(5) 0.12986(16) 1.00330(18) 0.0734(18) Uani 1 1 d . . .
H24A H 0.3401 0.1071 1.0102 0.110 Uiso 1 1 calc R . .
H24B H 0.3088 0.1461 0.9995 0.110 Uiso 1 1 calc R . .
H24C H 0.4154 0.1384 1.0237 0.110 Uiso 1 1 calc R . .
C25A C 0.6988(3) 0.22201(13) 0.99979(12) 0.0385(11) Uani 1 1 d . . .
C26A C 0.7519(4) 0.25676(14) 0.98906(14) 0.0489(13) Uani 1 1 d . . .
H26A H 0.7987 0.2534 0.9671 0.073 Uiso 1 1 calc R . .
H26B H 0.7949 0.2653 1.0105 0.073 Uiso 1 1 calc R . .
H26C H 0.6960 0.2737 0.9828 0.073 Uiso 1 1 calc R . .
C27A C 0.7885(4) 0.19613(14) 1.01250(14) 0.0503(13) Uani 1 1 d . . .
H27A H 0.8435 0.1946 0.9928 0.075 Uiso 1 1 calc R . .
H27B H 0.7567 0.1732 1.0166 0.075 Uiso 1 1 calc R . .
H27C H 0.8217 0.2044 1.0360 0.075 Uiso 1 1 calc R . .
C28A C 0.6257(4) 0.22968(14) 1.03467(14) 0.0484(12) Uani 1 1 d . . .
H28A H 0.6667 0.2428 1.0536 0.073 Uiso 1 1 calc R . .
H28B H 0.6015 0.2078 1.0458 0.073 Uiso 1 1 calc R . .
H28C H 0.5630 0.2432 1.0265 0.073 Uiso 1 1 calc R . .
B1 B 0.8192(4) 0.21940(14) 0.88649(15) 0.0382(12) Uani 1 1 d . . .
C31A C 0.8740(3) 0.19028(12) 0.91439(12) 0.0368(10) Uani 1 1 d . . .
C32A C 0.9831(4) 0.18716(13) 0.92587(14) 0.0451(12) Uani 1 1 d . . .
F32A F 1.0571(2) 0.21145(8) 0.91546(9) 0.0616(8) Uani 1 1 d . . .
C33A C 1.0231(4) 0.16029(15) 0.94803(16) 0.0541(14) Uani 1 1 d . . .
F33A F 1.1280(2) 0.16069(10) 0.95867(11) 0.0838(11) Uani 1 1 d . . .
C34A C 0.9576(5) 0.13308(14) 0.95782(16) 0.0574(14) Uani 1 1 d . . .
F34A F 0.9963(3) 0.10676(10) 0.97904(12) 0.0964(13) Uani 1 1 d . . .
C35A C 0.8513(4) 0.13305(13) 0.94566(15) 0.0486(13) Uani 1 1 d . . .
F35A F 0.7857(3) 0.10611(8) 0.95413(10) 0.0698(9) Uani 1 1 d . . .
C36A C 0.8135(4) 0.16099(13) 0.92449(13) 0.0410(11) Uani 1 1 d . . .
F36A F 0.71011(19) 0.15801(7) 0.91112(7) 0.0446(6) Uani 1 1 d . . .
C41A C 0.9012(3) 0.24940(11) 0.86991(13) 0.0348(10) Uani 1 1 d . . .
C42A C 0.9664(3) 0.26981(12) 0.89401(13) 0.0391(11) Uani 1 1 d . . .
F42A F 0.9545(2) 0.26735(7) 0.93219(7) 0.0487(7) Uani 1 1 d . . .
C43A C 1.0456(3) 0.29262(12) 0.88128(14) 0.0413(11) Uani 1 1 d . . .
F43A F 1.1084(2) 0.30990(8) 0.90611(8) 0.0580(8) Uani 1 1 d . . .
C44A C 1.0585(4) 0.29706(12) 0.84280(15) 0.0433(12) Uani 1 1 d . . .
F44A F 1.1335(2) 0.31945(8) 0.82979(9) 0.0657(9) Uani 1 1 d . . .
C45A C 0.9931(4) 0.27954(12) 0.81777(14) 0.0426(11) Uani 1 1 d . . .
F45A F 1.0026(2) 0.28562(7) 0.78019(8) 0.0545(7) Uani 1 1 d . . .
C46A C 0.9159(3) 0.25638(12) 0.83164(13) 0.0370(11) Uani 1 1 d . . .
F46A F 0.8525(2) 0.24043(7) 0.80499(7) 0.0482(7) Uani 1 1 d . . .
B6 B 0.7947(4) 0.14554(15) 0.80382(14) 0.0390(13) Uani 1 1 d . . .
C51C C 0.9104(4) 0.12424(13) 0.80181(13) 0.0431(12) Uani 1 1 d . . .
C52C C 1.0086(4) 0.13428(15) 0.81720(15) 0.0529(13) Uani 1 1 d . . .
F52C F 1.0226(2) 0.16679(9) 0.83204(10) 0.0719(10) Uani 1 1 d . . .
C53C C 1.0996(4) 0.11279(17) 0.82031(18) 0.0649(16) Uani 1 1 d . . .
F53C F 1.1897(3) 0.12455(12) 0.83805(12) 0.0963(13) Uani 1 1 d . . .
C54C C 1.0990(5) 0.08060(17) 0.80472(19) 0.0688(17) Uani 1 1 d . . .
F54C F 1.1860(3) 0.05992(11) 0.80618(14) 0.1125(15) Uani 1 1 d . . .
C55C C 1.0053(5) 0.06910(15) 0.78680(17) 0.0619(15) Uani 1 1 d . . .
F55C F 1.0022(3) 0.03698(9) 0.77083(12) 0.0928(12) Uani 1 1 d . . .
C56C C 0.9144(4) 0.09023(14) 0.78592(15) 0.0479(12) Uani 1 1 d . . .
F56C F 0.8232(2) 0.07708(7) 0.76945(8) 0.0589(8) Uani 1 1 d . . .
C61C C 0.7000(4) 0.12064(12) 0.82209(13) 0.0420(11) Uani 1 1 d . . .
C62C C 0.5918(4) 0.12001(14) 0.81161(14) 0.0469(12) Uani 1 1 d . . .
F62C F 0.5568(2) 0.14149(9) 0.78358(9) 0.0669(9) Uani 1 1 d . . .
C63C C 0.5143(4) 0.09810(16) 0.82688(17) 0.0568(14) Uani 1 1 d . . .
F63C F 0.4120(3) 0.09901(11) 0.81452(11) 0.0929(12) Uani 1 1 d . . .
C64C C 0.5429(5) 0.07606(15) 0.85530(18) 0.0606(16) Uani 1 1 d . . .
F64C F 0.4696(3) 0.05407(9) 0.87099(11) 0.0893(12) Uani 1 1 d . . .
C65C C 0.6479(5) 0.07565(14) 0.86888(15) 0.0562(14) Uani 1 1 d . . .
F65C F 0.6787(3) 0.05436(8) 0.89755(9) 0.0777(10) Uani 1 1 d . . .
C66C C 0.7236(4) 0.09782(13) 0.85237(15) 0.0488(13) Uani 1 1 d . . .
F66C F 0.8246(2) 0.09657(8) 0.86751(8) 0.0602(8) Uani 1 1 d . . .
P2 P 0.84310(9) 0.38570(3) 0.73435(3) 0.0319(3) Uani 1 1 d . . .
C1B C 0.9091(3) 0.36066(12) 0.77260(12) 0.0366(10) Uani 1 1 d . . .
H111 H 0.9001 0.3356 0.7676 0.044 Uiso 1 1 calc R . .
H112 H 0.9872 0.3658 0.7728 0.044 Uiso 1 1 calc R . .
C2B C 0.8612(3) 0.36941(12) 0.81144(12) 0.0342(10) Uani 1 1 d . . .
H211 H 0.8753 0.3503 0.8295 0.041 Uiso 1 1 calc R . .
H212 H 0.8943 0.3908 0.8216 0.041 Uiso 1 1 calc R . .
C3B C 0.7401(3) 0.37446(11) 0.80624(13) 0.0338(10) Uani 1 1 d . . .
O2 O 0.6734(2) 0.37153(8) 0.83247(8) 0.0371(7) Uani 1 1 d . . .
C4B C 0.8395(4) 0.35733(11) 0.69133(13) 0.0376(11) Uani 1 1 d . . .
H411 H 0.7675 0.3600 0.6796 0.045 Uiso 1 1 calc R . .
H412 H 0.8925 0.3667 0.6732 0.045 Uiso 1 1 calc R . .
C5B C 0.8617(3) 0.31772(11) 0.69512(13) 0.0372(11) Uani 1 1 d . . .
H511 H 0.7997 0.3065 0.7077 0.045 Uiso 1 1 calc R . .
H512 H 0.9261 0.3141 0.7112 0.045 Uiso 1 1 calc R . .
C11B C 0.9223(3) 0.42623(11) 0.72776(13) 0.0363(10) Uani 1 1 d . . .
C12B C 0.8696(4) 0.45830(12) 0.71823(14) 0.0417(11) Uani 1 1 d . . .
C13B C 0.9096(4) 0.48876(13) 0.73511(16) 0.0552(14) Uani 1 1 d . . .
H13B H 0.8741 0.5100 0.7296 0.066 Uiso 1 1 calc R . .
C14B C 0.9973(4) 0.48959(13) 0.75907(17) 0.0549(14) Uani 1 1 d . . .
C15B C 1.0595(4) 0.45940(13) 0.76074(16) 0.0500(13) Uani 1 1 d . . .
H15B H 1.1259 0.4602 0.7741 0.060 Uiso 1 1 calc R . .
C16B C 1.0294(4) 0.42815(12) 0.74381(14) 0.0422(11) Uani 1 1 d . . .
C17B C 0.7848(4) 0.46406(13) 0.68566(15) 0.0502(13) Uani 1 1 d . . .
C18B C 0.7410(4) 0.43063(15) 0.66808(16) 0.0609(15) Uani 1 1 d . . .
H18D H 0.7026 0.4173 0.6874 0.091 Uiso 1 1 calc R . .
H18E H 0.8010 0.4168 0.6583 0.091 Uiso 1 1 calc R . .
H18F H 0.6915 0.4364 0.6473 0.091 Uiso 1 1 calc R . .
C19B C 0.8476(5) 0.48279(17) 0.65404(19) 0.082(2) Uani 1 1 d . . .
H19D H 0.9118 0.4693 0.6476 0.123 Uiso 1 1 calc R . .
H19E H 0.8693 0.5058 0.6629 0.123 Uiso 1 1 calc R . .
H19F H 0.8014 0.4851 0.6316 0.123 Uiso 1 1 calc R . .
C20B C 0.6866(5) 0.48599(17) 0.69768(19) 0.0775(19) Uani 1 1 d . . .
H20D H 0.6436 0.4919 0.6753 0.116 Uiso 1 1 calc R . .
H20E H 0.7116 0.5073 0.7100 0.116 Uiso 1 1 calc R . .
H20F H 0.6424 0.4727 0.7154 0.116 Uiso 1 1 calc R . .
C21B C 1.0327(5) 0.52234(16) 0.7812(2) 0.0764(19) Uani 1 1 d . . .
C22B C 1.0343(7) 0.5136(2) 0.8242(3) 0.118(3) Uani 1 1 d . . .
H22D H 0.9631 0.5053 0.8319 0.177 Uiso 1 1 calc R . .
H22E H 1.0529 0.5344 0.8387 0.177 Uiso 1 1 calc R . .
H22F H 1.0880 0.4955 0.8291 0.177 Uiso 1 1 calc R . .
C23B C 0.9531(6) 0.55276(17) 0.7750(3) 0.106(3) Uani 1 1 d . . .
H23D H 0.9513 0.5590 0.7482 0.158 Uiso 1 1 calc R . .
H23E H 0.9768 0.5728 0.7900 0.158 Uiso 1 1 calc R . .
H23F H 0.8810 0.5458 0.7831 0.158 Uiso 1 1 calc R . .
C24B C 1.1457(6) 0.5340(2) 0.7682(3) 0.116(3) Uani 1 1 d U . .
H24D H 1.1980 0.5156 0.7738 0.175 Uiso 1 1 calc R . .
H24E H 1.1663 0.5551 0.7818 0.175 Uiso 1 1 calc R . .
H24F H 1.1445 0.5385 0.7410 0.175 Uiso 1 1 calc R . .
C25B C 1.1275(4) 0.40296(13) 0.73650(15) 0.0472(12) Uani 1 1 d . . .
C26B C 1.1028(4) 0.37138(13) 0.71070(15) 0.0472(12) Uani 1 1 d . . .
H26D H 1.1705 0.3603 0.7032 0.071 Uiso 1 1 calc R . .
H26E H 1.0640 0.3792 0.6881 0.071 Uiso 1 1 calc R . .
H26F H 1.0584 0.3547 0.7245 0.071 Uiso 1 1 calc R . .
C27B C 1.1856(4) 0.39138(15) 0.77351(17) 0.0605(15) Uani 1 1 d . . .
H27D H 1.1348 0.3788 0.7896 0.091 Uiso 1 1 calc R . .
H27E H 1.2125 0.4118 0.7870 0.091 Uiso 1 1 calc R . .
H27F H 1.2461 0.3762 0.7672 0.091 Uiso 1 1 calc R . .
C28B C 1.2095(4) 0.42508(14) 0.71259(18) 0.0629(16) Uani 1 1 d . . .
H28D H 1.2353 0.4446 0.7278 0.094 Uiso 1 1 calc R . .
H28E H 1.1734 0.4338 0.6898 0.094 Uiso 1 1 calc R . .
H28F H 1.2707 0.4105 0.7053 0.094 Uiso 1 1 calc R . .
B3 B 0.6967(4) 0.38763(13) 0.76466(14) 0.0308(11) Uani 1 1 d . . .
C31B C 0.6406(3) 0.42495(11) 0.77503(13) 0.0359(10) Uani 1 1 d . . .
C32B C 0.5302(4) 0.43298(13) 0.77553(14) 0.0421(12) Uani 1 1 d . . .
F32B F 0.4543(2) 0.40896(8) 0.76688(9) 0.0573(8) Uani 1 1 d . . .
C33B C 0.4893(4) 0.46471(14) 0.78741(17) 0.0581(15) Uani 1 1 d . . .
F33B F 0.3813(2) 0.47039(9) 0.78687(12) 0.0841(11) Uani 1 1 d . . .
C34B C 0.5570(4) 0.49062(13) 0.80083(17) 0.0576(15) Uani 1 1 d . . .
F34B F 0.5181(3) 0.52111(8) 0.81242(12) 0.0866(11) Uani 1 1 d . . .
C35B C 0.6667(4) 0.48341(13) 0.80262(16) 0.0514(13) Uani 1 1 d . . .
F35B F 0.7348(2) 0.50732(8) 0.81739(10) 0.0715(9) Uani 1 1 d . . .
C36B C 0.7044(4) 0.45165(12) 0.79078(14) 0.0409(11) Uani 1 1 d . . .
F36B F 0.81121(19) 0.44505(7) 0.79805(8) 0.0462(7) Uani 1 1 d . . .
C41B C 0.6176(3) 0.35751(12) 0.74626(13) 0.0348(10) Uani 1 1 d . . .
C42B C 0.5373(3) 0.36372(12) 0.71946(14) 0.0403(11) Uani 1 1 d . . .
F42B F 0.5310(2) 0.39500(7) 0.70162(8) 0.0530(7) Uani 1 1 d . . .
C43B C 0.4584(3) 0.34012(14) 0.70936(14) 0.0463(13) Uani 1 1 d . . .
F43B F 0.3795(2) 0.34877(8) 0.68401(9) 0.0626(8) Uani 1 1 d . . .
C44B C 0.4593(4) 0.30697(15) 0.72463(15) 0.0521(14) Uani 1 1 d . . .
F44B F 0.3841(3) 0.28304(9) 0.71574(11) 0.0787(10) Uani 1 1 d . . .
C45B C 0.5431(4) 0.29839(12) 0.74916(15) 0.0474(12) Uani 1 1 d . . .
F45B F 0.5508(3) 0.26569(7) 0.76399(9) 0.0678(9) Uani 1 1 d . . .
C46B C 0.6190(3) 0.32303(11) 0.75946(13) 0.0363(10) Uani 1 1 d . . .
F46B F 0.6999(2) 0.31253(7) 0.78323(8) 0.0466(7) Uani 1 1 d . . .
B2 B 0.6870(4) 0.36014(14) 0.87698(15) 0.0395(13) Uani 1 1 d . . .
C51A C 0.7786(4) 0.38704(12) 0.89242(13) 0.0412(11) Uani 1 1 d . . .
C52A C 0.8801(4) 0.37883(13) 0.90801(14) 0.0475(12) Uani 1 1 d . . .
F52A F 0.9065(2) 0.34498(7) 0.91280(9) 0.0610(8) Uani 1 1 d . . .
C53A C 0.9588(5) 0.40324(15) 0.91727(18) 0.0651(16) Uani 1 1 d . . .
F53A F 1.0558(3) 0.39326(10) 0.93034(13) 0.1046(14) Uani 1 1 d . . .
C54A C 0.9364(6) 0.43828(18) 0.9131(2) 0.086(2) Uani 1 1 d . . .
F54A F 1.0122(4) 0.46207(10) 0.92146(15) 0.1262(18) Uani 1 1 d . . .
C55A C 0.8358(6) 0.44778(14) 0.89921(19) 0.0736(18) Uani 1 1 d . . .
F55A F 0.8131(4) 0.48203(9) 0.89535(13) 0.1086(14) Uani 1 1 d . . .
C56A C 0.7611(4) 0.42302(13) 0.88923(15) 0.0515(13) Uani 1 1 d . . .
F56A F 0.6662(3) 0.43445(8) 0.87484(10) 0.0678(9) Uani 1 1 d . . .
C61A C 0.5697(4) 0.36785(12) 0.89677(15) 0.0457(12) Uani 1 1 d . . .
C62A C 0.5623(5) 0.37264(15) 0.93546(17) 0.0607(15) Uani 1 1 d . . .
F62A F 0.6536(3) 0.37043(10) 0.95733(9) 0.0806(10) Uani 1 1 d . . .
C63A C 0.4670(6) 0.37929(18) 0.9545(2) 0.080(2) Uani 1 1 d . . .
F63A F 0.4667(4) 0.38377(12) 0.99260(12) 0.1179(16) Uani 1 1 d . . .
C64A C 0.3726(6) 0.38103(19) 0.9341(3) 0.090(2) Uani 1 1 d . . .
F64A F 0.2781(3) 0.38739(15) 0.95175(16) 0.147(2) Uani 1 1 d . . .
C65A C 0.3734(5) 0.37507(19) 0.8954(3) 0.085(2) Uani 1 1 d . . .
F65A F 0.2796(3) 0.37623(15) 0.87487(15) 0.1305(18) Uani 1 1 d . . .
C66A C 0.4704(4) 0.36843(16) 0.87775(19) 0.0614(15) Uani 1 1 d . . .
F66A F 0.4644(2) 0.36178(11) 0.83991(11) 0.0887(12) Uani 1 1 d . . .
P3 P 0.74603(9) 0.16923(3) 0.68247(3) 0.0333(3) Uani 1 1 d . . .
C1C C 0.6780(4) 0.21106(11) 0.69323(14) 0.0392(11) Uani 1 1 d . . .
H121 H 0.6299 0.2174 0.6719 0.047 Uiso 1 1 calc R . .
H122 H 0.6331 0.2083 0.7161 0.047 Uiso 1 1 calc R . .
C2C C 0.7596(4) 0.23985(12) 0.69970(16) 0.0519(14) Uani 1 1 d . . .
H221 H 0.7262 0.2626 0.6941 0.062 Uiso 1 1 calc R . .
H222 H 0.7834 0.2399 0.7265 0.062 Uiso 1 1 calc R . .
C3C C 0.8552(4) 0.23411(12) 0.67418(13) 0.0388(11) Uani 1 1 d . . .
O3 O 0.9019(2) 0.25806(8) 0.65657(8) 0.0353(7) Uani 1 1 d . . .
C4C C 0.7617(4) 0.14486(12) 0.72783(12) 0.0363(10) Uani 1 1 d . . .
H421 H 0.6991 0.1292 0.7305 0.044 Uiso 1 1 calc R . .
H422 H 0.8268 0.1302 0.7259 0.044 Uiso 1 1 calc R . .
C5C C 0.7712(4) 0.16697(12) 0.76425(12) 0.0385(11) Uani 1 1 d . . .
H521 H 0.7034 0.1802 0.7673 0.046 Uiso 1 1 calc R . .
H522 H 0.8299 0.1840 0.7607 0.046 Uiso 1 1 calc R . .
C11C C 0.6570(3) 0.15130(12) 0.64432(12) 0.0362(10) Uani 1 1 d . . .
C12C C 0.7008(4) 0.13243(12) 0.61282(13) 0.0386(11) Uani 1 1 d . . .
C13C C 0.6611(4) 0.13990(13) 0.57618(13) 0.0453(12) Uani 1 1 d . . .
H13C H 0.6935 0.1286 0.5553 0.054 Uiso 1 1 calc R . .
C14C C 0.5767(4) 0.16302(14) 0.56908(15) 0.0495(13) Uani 1 1 d . . .
C15C C 0.5190(4) 0.17382(14) 0.60103(14) 0.0483(13) Uani 1 1 d . . .
H15C H 0.4547 0.1867 0.5973 0.058 Uiso 1 1 calc R . .
C16C C 0.5515(4) 0.16654(12) 0.63836(13) 0.0405(11) Uani 1 1 d . . .
C17C C 0.5381(4) 0.17381(16) 0.52936(15) 0.0604(15) Uani 1 1 d . . .
C18C C 0.4231(5) 0.1589(2) 0.52218(19) 0.088(2) Uani 1 1 d . . .
H18G H 0.3723 0.1696 0.5398 0.132 Uiso 1 1 calc R . .
H18H H 0.4239 0.1338 0.5260 0.132 Uiso 1 1 calc R . .
H18I H 0.4008 0.1640 0.4962 0.132 Uiso 1 1 calc R . .
C19C C 0.6133(5) 0.15946(19) 0.49794(16) 0.081(2) Uani 1 1 d . . .
H19G H 0.5892 0.1681 0.4732 0.121 Uiso 1 1 calc R . .
H19H H 0.6107 0.1341 0.4980 0.121 Uiso 1 1 calc R . .
H19I H 0.6873 0.1671 0.5028 0.121 Uiso 1 1 calc R . .
C20C C 0.5360(5) 0.21385(17) 0.52732(17) 0.0759(18) Uani 1 1 d . . .
H20G H 0.6079 0.2229 0.5331 0.114 Uiso 1 1 calc R . .
H20H H 0.4843 0.2228 0.5457 0.114 Uiso 1 1 calc R . .
H20I H 0.5145 0.2211 0.5018 0.114 Uiso 1 1 calc R . .
C21C C 0.7753(4) 0.09991(12) 0.61579(13) 0.0429(11) Uani 1 1 d . . .
C22C C 0.8803(4) 0.10297(14) 0.59217(15) 0.0531(13) Uani 1 1 d . . .
H22G H 0.9200 0.0811 0.5934 0.080 Uiso 1 1 calc R . .
H22H H 0.9251 0.1216 0.6024 0.080 Uiso 1 1 calc R . .
H22I H 0.8618 0.1081 0.5658 0.080 Uiso 1 1 calc R . .
C23C C 0.7084(5) 0.06904(14) 0.59994(19) 0.0688(17) Uani 1 1 d . . .
H23G H 0.6962 0.0723 0.5728 0.103 Uiso 1 1 calc R . .
H23H H 0.6390 0.0679 0.6130 0.103 Uiso 1 1 calc R . .
H23I H 0.7480 0.0474 0.6041 0.103 Uiso 1 1 calc R . .
C24C C 0.8032(4) 0.09100(13) 0.65705(14) 0.0529(13) Uani 1 1 d . . .
H24G H 0.8505 0.0707 0.6577 0.079 Uiso 1 1 calc R . .
H24H H 0.7368 0.0859 0.6709 0.079 Uiso 1 1 calc R . .
H24I H 0.8399 0.1107 0.6689 0.079 Uiso 1 1 calc R . .
C25C C 0.4579(4) 0.16841(14) 0.66772(14) 0.0486(13) Uani 1 1 d . . .
C26C C 0.3713(4) 0.14204(19) 0.65256(17) 0.0742(18) Uani 1 1 d . . .
H26G H 0.3118 0.1405 0.6706 0.111 Uiso 1 1 calc R . .
H26H H 0.4044 0.1192 0.6496 0.111 Uiso 1 1 calc R . .
H26I H 0.3438 0.1500 0.6280 0.111 Uiso 1 1 calc R . .
C27C C 0.4869(4) 0.15477(14) 0.70762(14) 0.0505(13) Uani 1 1 d . . .
H27G H 0.5340 0.1715 0.7204 0.076 Uiso 1 1 calc R . .
H27H H 0.5241 0.1325 0.7054 0.076 Uiso 1 1 calc R . .
H27I H 0.4209 0.1517 0.7223 0.076 Uiso 1 1 calc R . .
C28C C 0.4056(5) 0.20505(17) 0.67126(18) 0.0747(19) Uani 1 1 d . . .
H28G H 0.4586 0.2214 0.6815 0.112 Uiso 1 1 calc R . .
H28H H 0.3435 0.2038 0.6882 0.112 Uiso 1 1 calc R . .
H28I H 0.3818 0.2129 0.6462 0.112 Uiso 1 1 calc R . .
B5 B 0.8943(4) 0.19350(14) 0.66788(16) 0.0381(12) Uani 1 1 d . . .
C31C C 0.9883(4) 0.18267(13) 0.69877(13) 0.0423(11) Uani 1 1 d . . .
F32C F 1.0135(2) 0.12589(8) 0.67426(11) 0.0713(9) Uani 1 1 d . . .
C32C C 1.0420(4) 0.15101(15) 0.69954(16) 0.0535(14) Uani 1 1 d . . .
F33C F 1.1762(3) 0.11154(11) 0.72176(11) 0.0911(12) Uani 1 1 d . . .
C33C C 1.1287(4) 0.14268(18) 0.72365(18) 0.0626(16) Uani 1 1 d . . .
F34C F 1.2518(3) 0.16088(13) 0.77060(11) 0.1095(15) Uani 1 1 d . . .
C34C C 1.1666(5) 0.1672(2) 0.74791(19) 0.0733(19) Uani 1 1 d . . .
C35C C 1.1171(5) 0.1995(2) 0.74912(17) 0.0697(17) Uani 1 1 d . . .
F35C F 1.1524(3) 0.22412(13) 0.77381(11) 0.1062(14) Uani 1 1 d . . .
F36C F 0.9849(3) 0.23830(9) 0.72881(9) 0.0708(9) Uani 1 1 d . . .
C36C C 1.0297(4) 0.20592(16) 0.72524(15) 0.0529(13) Uani 1 1 d . . .
C41C C 0.9324(3) 0.19026(11) 0.62343(12) 0.0337(10) Uani 1 1 d . . .
F42C F 1.1183(2) 0.17516(9) 0.63338(9) 0.0674(9) Uani 1 1 d . . .
C42C C 1.0346(4) 0.18277(13) 0.60954(15) 0.0472(12) Uani 1 1 d . . .
F43C F 1.1619(3) 0.17409(10) 0.55991(10) 0.0848(11) Uani 1 1 d . . .
C43C C 1.0608(4) 0.18196(14) 0.57120(16) 0.0524(14) Uani 1 1 d . . .
F44C F 1.0080(3) 0.19142(9) 0.50710(9) 0.0811(11) Uani 1 1 d . . .
C44C C 0.9840(5) 0.19063(14) 0.54465(15) 0.0537(14) Uani 1 1 d . . .
F45C F 0.8092(3) 0.21211(10) 0.53113(9) 0.0780(10) Uani 1 1 d . . .
C45C C 0.8820(4) 0.20073(14) 0.55649(15) 0.0527(13) Uani 1 1 d . . .
F46C F 0.7609(2) 0.21231(7) 0.60539(8) 0.0502(7) Uani 1 1 d . . .
C46C C 0.8604(4) 0.20016(12) 0.59488(13) 0.0404(11) Uani 1 1 d . . .
B4 B 0.8813(4) 0.29937(13) 0.65324(15) 0.0329(11) Uani 1 1 d . . .
C51B C 0.7817(3) 0.30065(11) 0.62132(13) 0.0360(10) Uani 1 1 d . . .
F52B F 0.9001(2) 0.28280(8) 0.57177(8) 0.0544(8) Uani 1 1 d . . .
C52B C 0.8002(3) 0.29286(12) 0.58308(15) 0.0415(11) Uani 1 1 d . . .
F53B F 0.7475(2) 0.28694(9) 0.51833(9) 0.0696(9) Uani 1 1 d . . .
C53B C 0.7232(4) 0.29454(14) 0.55481(14) 0.0491(13) Uani 1 1 d . . .
F54B F 0.5414(3) 0.30489(12) 0.53662(11) 0.0970(13) Uani 1 1 d . . .
C54B C 0.6189(4) 0.30315(16) 0.56383(17) 0.0610(15) Uani 1 1 d . . .
F55B F 0.4921(2) 0.31809(13) 0.61097(12) 0.1081(15) Uani 1 1 d . . .
C55B C 0.5935(4) 0.30995(16) 0.60102(18) 0.0621(16) Uani 1 1 d . . .
F56B F 0.6425(2) 0.31472(9) 0.66473(9) 0.0680(9) Uani 1 1 d . . .
C56B C 0.6740(4) 0.30822(14) 0.62851(15) 0.0470(13) Uani 1 1 d . . .
C61B C 0.9948(3) 0.31419(12) 0.63572(13) 0.0381(11) Uani 1 1 d . . .
F62B F 1.1045(2) 0.27036(9) 0.66522(10) 0.0669(9) Uani 1 1 d . . .
C62B C 1.0964(4) 0.29908(13) 0.64300(15) 0.0461(12) Uani 1 1 d . . .
F63B F 1.2861(2) 0.29418(9) 0.63561(10) 0.0777(10) Uani 1 1 d . . .
C63B C 1.1927(4) 0.31126(16) 0.62875(16) 0.0569(15) Uani 1 1 d . . .
F64B F 1.2870(2) 0.35399(10) 0.59354(10) 0.0858(11) Uani 1 1 d . . .
C64B C 1.1931(4) 0.34133(17) 0.60723(16) 0.0578(15) Uani 1 1 d . . .
F65B F 1.0949(3) 0.38718(10) 0.57867(10) 0.0856(11) Uani 1 1 d . . .
C65B C 1.0974(5) 0.35767(14) 0.59946(14) 0.0542(14) Uani 1 1 d . . .
F66B F 0.9082(2) 0.36160(7) 0.60442(8) 0.0562(8) Uani 1 1 d . . .
C66B C 1.0012(4) 0.34391(13) 0.61330(14) 0.0454(12) 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 C1A 1.841(4) . ?
P1 C11A 1.849(4) . ?
P1 C4A 1.861(5) . ?
P1 B1 2.096(5) . ?
C1A C2A 1.530(6) . ?
C1A H101 0.9800 . ?
C1A H102 0.9800 . ?
C2A C3A 1.476(6) . ?
C2A H201 0.9800 . ?
C2A H202 0.9800 . ?
C3A O1 1.253(5) . ?
C3A B1 1.635(7) . ?
O1 B6 1.590(6) . ?
C4A C5A 1.541(6) . ?
C4A H401 0.9800 . ?
C4A H402 0.9800 . ?
C5A B2 1.634(7) . ?
C5A H501 0.9800 . ?
C5A H502 0.9800 . ?
C11A C16A 1.414(6) . ?
C11A C12A 1.451(6) . ?
C12A C13A 1.396(6) . ?
C12A C17A 1.555(6) . ?
C13A C14A 1.371(6) . ?
C13A H13A 0.9400 . ?
C14A C15A 1.384(6) . ?
C14A C21A 1.543(7) . ?
C15A C16A 1.404(6) . ?
C15A H15A 0.9400 . ?
C16A C25A 1.536(6) . ?
C17A C19A 1.530(7) . ?
C17A C18A 1.541(7) . ?
C17A C20A 1.557(7) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A H20C 0.9700 . ?
C21A C24A 1.538(8) . ?
C21A C23A 1.539(7) . ?
C21A C22A 1.539(8) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A H23C 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A H24C 0.9700 . ?
C25A C26A 1.528(7) . ?
C25A C27A 1.545(6) . ?
C25A C28A 1.547(6) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A H26C 0.9700 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A H27C 0.9700 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A H28C 0.9700 . ?
B1 C31A 1.625(7) . ?
B1 C41A 1.635(7) . ?
C31A C36A 1.390(6) . ?
C31A C32A 1.403(6) . ?
C32A F32A 1.352(5) . ?
C32A C33A 1.376(7) . ?
C33A F33A 1.341(5) . ?
C33A C34A 1.360(8) . ?
C34A F34A 1.336(6) . ?
C34A C35A 1.373(7) . ?
C35A F35A 1.342(6) . ?
C35A C36A 1.379(7) . ?
C36A F36A 1.357(5) . ?
C41A C46A 1.379(6) . ?
C41A C42A 1.399(6) . ?
C42A F42A 1.348(5) . ?
C42A C43A 1.382(6) . ?
C43A F43A 1.334(5) . ?
C43A C44A 1.367(7) . ?
C44A F44A 1.339(5) . ?
C44A C45A 1.362(7) . ?
C45A F45A 1.341(5) . ?
C45A C46A 1.387(6) . ?
C46A F46A 1.358(5) . ?
B6 C5C 1.634(7) . ?
B6 C61C 1.636(7) . ?
B6 C51C 1.641(7) . ?
C51C C52C 1.373(7) . ?
C51C C56C 1.415(7) . ?
C52C F52C 1.357(6) . ?
C52C C53C 1.392(7) . ?
C53C F53C 1.345(6) . ?
C53C C54C 1.346(8) . ?
C54C F54C 1.331(6) . ?
C54C C55C 1.381(8) . ?
C55C F55C 1.350(6) . ?
C55C C56C 1.379(7) . ?
C56C F56C 1.355(5) . ?
C61C C62C 1.378(6) . ?
C61C C66C 1.402(7) . ?
C62C F62C 1.348(6) . ?
C62C C63C 1.378(7) . ?
C63C F63C 1.328(6) . ?
C63C C64C 1.349(8) . ?
C64C F64C 1.351(6) . ?
C64C C65C 1.373(8) . ?
C65C F65C 1.345(6) . ?
C65C C66C 1.386(7) . ?
C66C F66C 1.348(6) . ?
P2 C1B 1.832(4) . ?
P2 C11B 1.845(4) . ?
P2 C4B 1.856(5) . ?
P2 B3 2.094(5) . ?
C1B C2B 1.521(6) . ?
C1B H111 0.9800 . ?
C1B H112 0.9800 . ?
C2B C3B 1.510(6) . ?
C2B H211 0.9800 . ?
C2B H212 0.9800 . ?
C3B O2 1.239(5) . ?
C3B B3 1.628(6) . ?
O2 B2 1.625(6) . ?
C4B C5B 1.544(6) . ?
C4B H411 0.9800 . ?
C4B H412 0.9800 . ?
C5B B4 1.644(7) . ?
C5B H511 0.9800 . ?
C5B H512 0.9800 . ?
C11B C12B 1.426(6) . ?
C11B C16B 1.431(6) . ?
C12B C13B 1.394(7) . ?
C12B C17B 1.556(7) . ?
C13B C14B 1.363(7) . ?
C13B H13B 0.9400 . ?
C14B C15B 1.386(7) . ?
C14B C21B 1.534(8) . ?
C15B C16B 1.383(6) . ?
C15B H15B 0.9400 . ?
C16B C25B 1.565(6) . ?
C17B C18B 1.516(7) . ?
C17B C19B 1.530(8) . ?
C17B C20B 1.530(7) . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B H19D 0.9700 . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C20B H20D 0.9700 . ?
C20B H20E 0.9700 . ?
C20B H20F 0.9700 . ?
C21B C24B 1.529(9) . ?
C21B C23B 1.534(9) . ?
C21B C22B 1.543(10) . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C23B H23D 0.9700 . ?
C23B H23E 0.9700 . ?
C23B H23F 0.9700 . ?
C24B H24D 0.9700 . ?
C24B H24E 0.9700 . ?
C24B H24F 0.9700 . ?
C25B C26B 1.537(7) . ?
C25B C27B 1.541(7) . ?
C25B C28B 1.561(7) . ?
C26B H26D 0.9700 . ?
C26B H26E 0.9700 . ?
C26B H26F 0.9700 . ?
C27B H27D 0.9700 . ?
C27B H27E 0.9700 . ?
C27B H27F 0.9700 . ?
C28B H28D 0.9700 . ?
C28B H28E 0.9700 . ?
C28B H28F 0.9700 . ?
B3 C31B 1.627(6) . ?
B3 C41B 1.637(6) . ?
C31B C32B 1.391(6) . ?
C31B C36B 1.398(6) . ?
C32B F32B 1.342(5) . ?
C32B C33B 1.378(7) . ?
C33B F33B 1.345(5) . ?
C33B C34B 1.374(7) . ?
C34B F34B 1.324(5) . ?
C34B C35B 1.377(7) . ?
C35B F35B 1.342(5) . ?
C35B C36B 1.365(7) . ?
C36B F36B 1.360(5) . ?
C41B C42B 1.380(6) . ?
C41B C46B 1.397(6) . ?
C42B F42B 1.351(5) . ?
C42B C43B 1.369(6) . ?
C43B F43B 1.353(5) . ?
C43B C44B 1.375(7) . ?
C44B F44B 1.336(5) . ?
C44B C45B 1.377(7) . ?
C45B F45B 1.357(5) . ?
C45B C46B 1.373(6) . ?
C46B F46B 1.355(5) . ?
B2 C51A 1.616(7) . ?
B2 C61A 1.629(7) . ?
C51A C52A 1.394(6) . ?
C51A C56A 1.396(7) . ?
C52A F52A 1.345(5) . ?
C52A C53A 1.382(7) . ?
C53A F53A 1.331(6) . ?
C53A C54A 1.375(9) . ?
C54A F54A 1.333(7) . ?
C54A C55A 1.376(9) . ?
C55A F55A 1.345(6) . ?
C55A C56A 1.363(8) . ?
C56A F56A 1.342(6) . ?
C61A C62A 1.370(7) . ?
C61A C66A 1.388(7) . ?
C62A F62A 1.358(7) . ?
C62A C63A 1.374(8) . ?
C63A F63A 1.345(8) . ?
C63A C64A 1.361(10) . ?
C64A F64A 1.341(7) . ?
C64A C65A 1.372(10) . ?
C65A F65A 1.357(8) . ?
C65A C66A 1.370(8) . ?
C66A F66A 1.350(7) . ?
P3 C1C 1.845(4) . ?
P3 C4C 1.850(4) . ?
P3 C11C 1.854(4) . ?
P3 B5 2.110(5) . ?
C1C C2C 1.506(6) . ?
C1C H121 0.9800 . ?
C1C H122 0.9800 . ?
C2C C3C 1.495(6) . ?
C2C H221 0.9800 . ?
C2C H222 0.9800 . ?
C3C O3 1.245(5) . ?
C3C B5 1.641(7) . ?
O3 B4 1.603(6) . ?
C4C C5C 1.534(6) . ?
C4C H421 0.9800 . ?
C4C H422 0.9800 . ?
C5C H521 0.9800 . ?
C5C H522 0.9800 . ?
C11C C12C 1.425(6) . ?
C11C C16C 1.435(6) . ?
C12C C13C 1.399(6) . ?
C12C C21C 1.547(6) . ?
C13C C14C 1.384(7) . ?
C13C H13C 0.9400 . ?
C14C C15C 1.390(7) . ?
C14C C17C 1.524(7) . ?
C15C C16C 1.393(6) . ?
C15C H15C 0.9400 . ?
C16C C25C 1.548(6) . ?
C17C C20C 1.532(8) . ?
C17C C19C 1.541(8) . ?
C17C C18C 1.543(8) . ?
C18C H18G 0.9700 . ?
C18C H18H 0.9700 . ?
C18C H18I 0.9700 . ?
C19C H19G 0.9700 . ?
C19C H19H 0.9700 . ?
C19C H19I 0.9700 . ?
C20C H20G 0.9700 . ?
C20C H20H 0.9700 . ?
C20C H20I 0.9700 . ?
C21C C24C 1.521(7) . ?
C21C C23C 1.540(7) . ?
C21C C22C 1.540(7) . ?
C22C H22G 0.9700 . ?
C22C H22H 0.9700 . ?
C22C H22I 0.9700 . ?
C23C H23G 0.9700 . ?
C23C H23H 0.9700 . ?
C23C H23I 0.9700 . ?
C24C H24G 0.9700 . ?
C24C H24H 0.9700 . ?
C24C H24I 0.9700 . ?
C25C C27C 1.531(7) . ?
C25C C28C 1.547(7) . ?
C25C C26C 1.557(7) . ?
C26C H26G 0.9700 . ?
C26C H26H 0.9700 . ?
C26C H26I 0.9700 . ?
C27C H27G 0.9700 . ?
C27C H27H 0.9700 . ?
C27C H27I 0.9700 . ?
C28C H28G 0.9700 . ?
C28C H28H 0.9700 . ?
C28C H28I 0.9700 . ?
B5 C41C 1.632(7) . ?
B5 C31C 1.632(7) . ?
C31C C32C 1.379(7) . ?
C31C C36C 1.379(7) . ?
F32C C32C 1.351(6) . ?
C32C C33C 1.393(7) . ?
F33C C33C 1.328(7) . ?
C33C C34C 1.346(9) . ?
F34C C34C 1.333(6) . ?
C34C C35C 1.377(9) . ?
C35C F35C 1.349(7) . ?
C35C C36C 1.380(7) . ?
F36C C36C 1.361(6) . ?
C41C C42C 1.379(6) . ?
C41C C46C 1.385(6) . ?
F42C C42C 1.353(6) . ?
C42C C43C 1.382(7) . ?
F43C C43C 1.340(5) . ?
C43C C44C 1.362(7) . ?
F44C C44C 1.349(6) . ?
C44C C45C 1.377(7) . ?
F45C C45C 1.331(6) . ?
C45C C46C 1.371(7) . ?
F46C C46C 1.360(5) . ?
B4 C61B 1.629(6) . ?
B4 C51B 1.654(7) . ?
C51B C56B 1.380(6) . ?
C51B C52B 1.391(6) . ?
F52B C52B 1.347(5) . ?
C52B C53B 1.368(7) . ?
F53B C53B 1.344(5) . ?
C53B C54B 1.362(7) . ?
F54B C54B 1.346(6) . ?
C54B C55B 1.365(8) . ?
F55B C55B 1.333(6) . ?
C55B C56B 1.378(7) . ?
F56B C56B 1.350(5) . ?
C61B C66B 1.383(7) . ?
C61B C62B 1.399(6) . ?
F62B C62B 1.349(6) . ?
C62B C63B 1.368(7) . ?
F63B C63B 1.342(6) . ?
C63B C64B 1.374(8) . ?
F64B C64B 1.342(6) . ?
C64B C65B 1.358(8) . ?
F65B C65B 1.343(6) . ?
C65B C66B 1.383(7) . ?
F66B C66B 1.363(5) . ?

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
C1A P1 C11A 106.2(2) . . ?
C1A P1 C4A 106.2(2) . . ?
C11A P1 C4A 116.4(2) . . ?
C1A P1 B1 89.0(2) . . ?
C11A P1 B1 117.7(2) . . ?
C4A P1 B1 116.0(2) . . ?
C2A C1A P1 107.7(3) . . ?
C2A C1A H101 110.2 . . ?
P1 C1A H101 110.2 . . ?
C2A C1A H102 110.2 . . ?
P1 C1A H102 110.2 . . ?
H101 C1A H102 108.5 . . ?
C3A C2A C1A 107.2(4) . . ?
C3A C2A H201 110.3 . . ?
C1A C2A H201 110.3 . . ?
C3A C2A H202 110.3 . . ?
C1A C2A H202 110.3 . . ?
H201 C2A H202 108.5 . . ?
O1 C3A C2A 124.4(4) . . ?
O1 C3A B1 117.7(4) . . ?
C2A C3A B1 117.8(4) . . ?
C3A O1 B6 133.7(3) . . ?
C5A C4A P1 116.8(3) . . ?
C5A C4A H401 108.1 . . ?
P1 C4A H401 108.1 . . ?
C5A C4A H402 108.1 . . ?
P1 C4A H402 108.1 . . ?
H401 C4A H402 107.3 . . ?
C4A C5A B2 118.1(4) . . ?
C4A C5A H501 107.8 . . ?
B2 C5A H501 107.8 . . ?
C4A C5A H502 107.8 . . ?
B2 C5A H502 107.8 . . ?
H501 C5A H502 107.1 . . ?
C16A C11A C12A 117.5(4) . . ?
C16A C11A P1 121.5(3) . . ?
C12A C11A P1 117.6(3) . . ?
C13A C12A C11A 116.8(4) . . ?
C13A C12A C17A 115.0(4) . . ?
C11A C12A C17A 126.7(4) . . ?
C14A C13A C12A 123.6(4) . . ?
C14A C13A H13A 118.2 . . ?
C12A C13A H13A 118.2 . . ?
C13A C14A C15A 116.7(4) . . ?
C13A C14A C21A 122.1(4) . . ?
C15A C14A C21A 120.9(4) . . ?
C14A C15A C16A 123.2(4) . . ?
C14A C15A H15A 118.4 . . ?
C16A C15A H15A 118.4 . . ?
C15A C16A C11A 117.8(4) . . ?
C15A C16A C25A 115.1(4) . . ?
C11A C16A C25A 126.1(4) . . ?
C19A C17A C18A 110.4(4) . . ?
C19A C17A C12A 116.1(4) . . ?
C18A C17A C12A 113.7(4) . . ?
C19A C17A C20A 104.3(4) . . ?
C18A C17A C20A 108.1(4) . . ?
C12A C17A C20A 103.3(4) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C24A C21A C23A 110.0(5) . . ?
C24A C21A C22A 108.9(5) . . ?
C23A C21A C22A 108.1(5) . . ?
C24A C21A C14A 108.1(4) . . ?
C23A C21A C14A 110.3(4) . . ?
C22A C21A C14A 111.4(4) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C16A 113.3(4) . . ?
C26A C25A C27A 108.8(4) . . ?
C16A C25A C27A 114.6(4) . . ?
C26A C25A C28A 106.2(4) . . ?
C16A C25A C28A 105.3(4) . . ?
C27A C25A C28A 108.1(4) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C31A B1 C3A 104.9(4) . . ?
C31A B1 C41A 116.1(4) . . ?
C3A B1 C41A 111.6(4) . . ?
C31A B1 P1 121.3(3) . . ?
C3A B1 P1 98.0(3) . . ?
C41A B1 P1 103.6(3) . . ?
C36A C31A C32A 111.7(4) . . ?
C36A C31A B1 118.9(4) . . ?
C32A C31A B1 128.6(4) . . ?
F32A C32A C33A 115.1(4) . . ?
F32A C32A C31A 120.6(4) . . ?
C33A C32A C31A 124.3(5) . . ?
F33A C33A C34A 120.6(5) . . ?
F33A C33A C32A 119.3(5) . . ?
C34A C33A C32A 120.1(5) . . ?
F34A C34A C33A 120.4(5) . . ?
F34A C34A C35A 120.5(5) . . ?
C33A C34A C35A 119.1(5) . . ?
F35A C35A C34A 120.3(4) . . ?
F35A C35A C36A 120.8(4) . . ?
C34A C35A C36A 118.9(5) . . ?
F36A C36A C35A 115.6(4) . . ?
F36A C36A C31A 118.7(4) . . ?
C35A C36A C31A 125.6(4) . . ?
C46A C41A C42A 113.6(4) . . ?
C46A C41A B1 124.4(4) . . ?
C42A C41A B1 122.0(4) . . ?
F42A C42A C43A 116.3(4) . . ?
F42A C42A C41A 119.6(4) . . ?
C43A C42A C41A 124.1(4) . . ?
F43A C43A C44A 120.7(4) . . ?
F43A C43A C42A 120.6(4) . . ?
C44A C43A C42A 118.7(4) . . ?
F44A C44A C45A 120.1(4) . . ?
F44A C44A C43A 119.8(4) . . ?
C45A C44A C43A 120.1(4) . . ?
F45A C45A C44A 119.5(4) . . ?
F45A C45A C46A 121.1(4) . . ?
C44A C45A C46A 119.4(4) . . ?
F46A C46A C41A 120.2(4) . . ?
F46A C46A C45A 116.0(4) . . ?
C41A C46A C45A 123.9(4) . . ?
O1 B6 C5C 107.5(4) . . ?
O1 B6 C61C 104.0(3) . . ?
C5C B6 C61C 120.0(4) . . ?
O1 B6 C51C 101.9(3) . . ?
C5C B6 C51C 111.3(4) . . ?
C61C B6 C51C 110.3(4) . . ?
C52C C51C C56C 112.3(4) . . ?
C52C C51C B6 127.2(4) . . ?
C56C C51C B6 120.3(4) . . ?
F52C C52C C51C 121.0(5) . . ?
F52C C52C C53C 114.2(5) . . ?
C51C C52C C53C 124.7(5) . . ?
F53C C53C C54C 119.7(5) . . ?
F53C C53C C52C 119.9(6) . . ?
C54C C53C C52C 120.3(5) . . ?
F54C C54C C53C 121.7(6) . . ?
F54C C54C C55C 119.8(6) . . ?
C53C C54C C55C 118.6(5) . . ?
F55C C55C C56C 120.1(6) . . ?
F55C C55C C54C 120.0(5) . . ?
C56C C55C C54C 119.8(5) . . ?
F56C C56C C55C 117.4(5) . . ?
F56C C56C C51C 118.6(4) . . ?
C55C C56C C51C 124.0(5) . . ?
C62C C61C C66C 112.7(4) . . ?
C62C C61C B6 126.4(4) . . ?
C66C C61C B6 120.8(4) . . ?
F62C C62C C63C 115.7(4) . . ?
F62C C62C C61C 119.2(4) . . ?
C63C C62C C61C 125.1(5) . . ?
F63C C63C C64C 120.0(5) . . ?
F63C C63C C62C 120.8(6) . . ?
C64C C63C C62C 119.2(5) . . ?
C63C C64C F64C 121.0(6) . . ?
C63C C64C C65C 120.3(5) . . ?
F64C C64C C65C 118.7(6) . . ?
F65C C65C C64C 121.7(5) . . ?
F65C C65C C66C 119.6(5) . . ?
C64C C65C C66C 118.7(5) . . ?
F66C C66C C65C 115.6(5) . . ?
F66C C66C C61C 120.4(4) . . ?
C65C C66C C61C 124.0(5) . . ?
C1B P2 C11B 107.3(2) . . ?
C1B P2 C4B 107.2(2) . . ?
C11B P2 C4B 113.6(2) . . ?
C1B P2 B3 91.53(19) . . ?
C11B P2 B3 119.3(2) . . ?
C4B P2 B3 114.5(2) . . ?
C2B C1B P2 111.5(3) . . ?
C2B C1B H111 109.3 . . ?
P2 C1B H111 109.3 . . ?
C2B C1B H112 109.3 . . ?
P2 C1B H112 109.3 . . ?
H111 C1B H112 108.0 . . ?
C3B C2B C1B 107.8(3) . . ?
C3B C2B H211 110.1 . . ?
C1B C2B H211 110.1 . . ?
C3B C2B H212 110.1 . . ?
C1B C2B H212 110.1 . . ?
H211 C2B H212 108.5 . . ?
O2 C3B C2B 123.7(4) . . ?
O2 C3B B3 118.3(4) . . ?
C2B C3B B3 117.8(4) . . ?
C3B O2 B2 131.9(4) . . ?
C5B C4B P2 120.0(3) . . ?
C5B C4B H411 107.3 . . ?
P2 C4B H411 107.3 . . ?
C5B C4B H412 107.3 . . ?
P2 C4B H412 107.3 . . ?
H411 C4B H412 106.9 . . ?
C4B C5B B4 111.6(4) . . ?
C4B C5B H511 109.3 . . ?
B4 C5B H511 109.3 . . ?
C4B C5B H512 109.3 . . ?
B4 C5B H512 109.3 . . ?
H511 C5B H512 108.0 . . ?
C12B C11B C16B 117.7(4) . . ?
C12B C11B P2 120.8(3) . . ?
C16B C11B P2 118.6(3) . . ?
C13B C12B C11B 117.4(4) . . ?
C13B C12B C17B 115.2(4) . . ?
C11B C12B C17B 126.5(4) . . ?
C14B C13B C12B 123.8(5) . . ?
C14B C13B H13B 118.1 . . ?
C12B C13B H13B 118.1 . . ?
C13B C14B C15B 116.2(5) . . ?
C13B C14B C21B 123.4(5) . . ?
C15B C14B C21B 120.2(5) . . ?
C16B C15B C14B 123.7(5) . . ?
C16B C15B H15B 118.2 . . ?
C14B C15B H15B 118.2 . . ?
C15B C16B C11B 117.2(4) . . ?
C15B C16B C25B 113.4(4) . . ?
C11B C16B C25B 127.8(4) . . ?
C18B C17B C19B 106.3(5) . . ?
C18B C17B C20B 107.1(5) . . ?
C19B C17B C20B 110.1(5) . . ?
C18B C17B C12B 114.4(4) . . ?
C19B C17B C12B 105.0(4) . . ?
C20B C17B C12B 113.7(5) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C24B C21B C23B 108.5(6) . . ?
C24B C21B C14B 110.1(5) . . ?
C23B C21B C14B 111.7(6) . . ?
C24B C21B C22B 110.1(7) . . ?
C23B C21B C22B 107.8(6) . . ?
C14B C21B C22B 108.5(5) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C27B 110.9(4) . . ?
C26B C25B C28B 103.7(4) . . ?
C27B C25B C28B 108.0(4) . . ?
C26B C25B C16B 115.4(4) . . ?
C27B C25B C16B 113.2(4) . . ?
C28B C25B C16B 104.7(4) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C31B B3 C3B 102.1(3) . . ?
C31B B3 C41B 116.9(3) . . ?
C3B B3 C41B 109.0(3) . . ?
C31B B3 P2 120.7(3) . . ?
C3B B3 P2 99.4(3) . . ?
C41B B3 P2 106.6(3) . . ?
C32B C31B C36B 112.3(4) . . ?
C32B C31B B3 127.6(4) . . ?
C36B C31B B3 119.4(4) . . ?
F32B C32B C33B 114.6(4) . . ?
F32B C32B C31B 121.5(4) . . ?
C33B C32B C31B 123.7(5) . . ?
F33B C33B C34B 118.9(4) . . ?
F33B C33B C32B 120.0(5) . . ?
C34B C33B C32B 121.1(4) . . ?
F34B C34B C33B 121.4(5) . . ?
F34B C34B C35B 121.1(5) . . ?
C33B C34B C35B 117.5(4) . . ?
F35B C35B C36B 120.7(5) . . ?
F35B C35B C34B 119.4(4) . . ?
C36B C35B C34B 119.9(5) . . ?
F36B C36B C35B 115.9(4) . . ?
F36B C36B C31B 118.5(4) . . ?
C35B C36B C31B 125.3(4) . . ?
C42B C41B C46B 113.2(4) . . ?
C42B C41B B3 124.6(4) . . ?
C46B C41B B3 121.8(4) . . ?
F42B C42B C43B 115.2(4) . . ?
F42B C42B C41B 120.4(4) . . ?
C43B C42B C41B 124.4(5) . . ?
F43B C43B C42B 120.8(5) . . ?
F43B C43B C44B 119.0(4) . . ?
C42B C43B C44B 120.2(4) . . ?
F44B C44B C43B 122.4(5) . . ?
F44B C44B C45B 119.8(5) . . ?
C43B C44B C45B 117.8(4) . . ?
F45B C45B C46B 119.0(5) . . ?
F45B C45B C44B 120.6(4) . . ?
C46B C45B C44B 120.4(5) . . ?
F46B C46B C45B 117.0(4) . . ?
F46B C46B C41B 119.4(4) . . ?
C45B C46B C41B 123.6(4) . . ?
C51A B2 O2 102.6(4) . . ?
C51A B2 C61A 111.1(4) . . ?
O2 B2 C61A 105.8(4) . . ?
C51A B2 C5A 122.8(4) . . ?
O2 B2 C5A 101.6(3) . . ?
C61A B2 C5A 110.7(4) . . ?
C52A C51A C56A 113.0(4) . . ?
C52A C51A B2 127.5(4) . . ?
C56A C51A B2 119.5(4) . . ?
F52A C52A C53A 116.9(5) . . ?
F52A C52A C51A 118.7(4) . . ?
C53A C52A C51A 124.3(5) . . ?
F53A C53A C54A 119.6(5) . . ?
F53A C53A C52A 120.8(5) . . ?
C54A C53A C52A 119.6(5) . . ?
F54A C54A C53A 120.2(6) . . ?
F54A C54A C55A 121.6(6) . . ?
C53A C54A C55A 118.3(6) . . ?
F55A C55A C56A 120.7(6) . . ?
F55A C55A C54A 118.6(6) . . ?
C56A C55A C54A 120.7(5) . . ?
F56A C56A C55A 117.0(5) . . ?
F56A C56A C51A 119.0(5) . . ?
C55A C56A C51A 124.1(5) . . ?
C62A C61A C66A 114.2(5) . . ?
C62A C61A B2 120.5(5) . . ?
C66A C61A B2 125.2(5) . . ?
F62A C62A C61A 119.3(5) . . ?
F62A C62A C63A 116.3(6) . . ?
C61A C62A C63A 124.4(6) . . ?
F63A C63A C64A 120.5(6) . . ?
F63A C63A C62A 120.7(7) . . ?
C64A C63A C62A 118.8(7) . . ?
F64A C64A C63A 120.4(8) . . ?
F64A C64A C65A 119.6(8) . . ?
C63A C64A C65A 120.0(6) . . ?
F65A C65A C66A 120.4(7) . . ?
F65A C65A C64A 120.5(6) . . ?
C66A C65A C64A 119.1(7) . . ?
F66A C66A C65A 115.7(6) . . ?
F66A C66A C61A 120.8(5) . . ?
C65A C66A C61A 123.5(6) . . ?
C1C P3 C4C 107.9(2) . . ?
C1C P3 C11C 101.6(2) . . ?
C4C P3 C11C 119.4(2) . . ?
C1C P3 B5 93.5(2) . . ?
C4C P3 B5 110.0(2) . . ?
C11C P3 B5 119.7(2) . . ?
C2C C1C P3 111.2(3) . . ?
C2C C1C H121 109.4 . . ?
P3 C1C H121 109.4 . . ?
C2C C1C H122 109.4 . . ?
P3 C1C H122 109.4 . . ?
H121 C1C H122 108.0 . . ?
C3C C2C C1C 109.2(4) . . ?
C3C C2C H221 109.8 . . ?
C1C C2C H221 109.8 . . ?
C3C C2C H222 109.8 . . ?
C1C C2C H222 109.8 . . ?
H221 C2C H222 108.3 . . ?
O3 C3C C2C 123.6(4) . . ?
O3 C3C B5 119.6(4) . . ?
C2C C3C B5 116.8(4) . . ?
C3C O3 B4 133.4(3) . . ?
C5C C4C P3 116.3(3) . . ?
C5C C4C H421 108.2 . . ?
P3 C4C H421 108.2 . . ?
C5C C4C H422 108.2 . . ?
P3 C4C H422 108.2 . . ?
H421 C4C H422 107.4 . . ?
C4C C5C B6 116.1(4) . . ?
C4C C5C H521 108.3 . . ?
B6 C5C H521 108.3 . . ?
C4C C5C H522 108.3 . . ?
B6 C5C H522 108.3 . . ?
H521 C5C H522 107.4 . . ?
C12C C11C C16C 115.9(4) . . ?
C12C C11C P3 121.3(3) . . ?
C16C C11C P3 119.0(3) . . ?
C13C C12C C11C 118.3(4) . . ?
C13C C12C C21C 115.4(4) . . ?
C11C C12C C21C 125.5(4) . . ?
C14C C13C C12C 123.5(5) . . ?
C14C C13C H13C 118.2 . . ?
C12C C13C H13C 118.2 . . ?
C13C C14C C15C 115.5(5) . . ?
C13C C14C C17C 124.5(5) . . ?
C15C C14C C17C 119.7(5) . . ?
C14C C15C C16C 123.4(5) . . ?
C14C C15C H15C 118.3 . . ?
C16C C15C H15C 118.3 . . ?
C15C C16C C11C 118.2(4) . . ?
C15C C16C C25C 113.7(4) . . ?
C11C C16C C25C 126.6(4) . . ?
C14C C17C C20C 108.6(5) . . ?
C14C C17C C19C 111.7(5) . . ?
C20C C17C C19C 109.4(5) . . ?
C14C C17C C18C 109.3(5) . . ?
C20C C17C C18C 110.2(5) . . ?
C19C C17C C18C 107.7(5) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C24C C21C C23C 106.7(4) . . ?
C24C C21C C22C 109.9(4) . . ?
C23C C21C C22C 108.2(4) . . ?
C24C C21C C12C 112.0(4) . . ?
C23C C21C C12C 106.1(4) . . ?
C22C C21C C12C 113.6(4) . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C27C C25C C28C 109.3(4) . . ?
C27C C25C C16C 114.8(4) . . ?
C28C C25C C16C 113.9(4) . . ?
C27C C25C C26C 104.2(4) . . ?
C28C C25C C26C 109.2(4) . . ?
C16C C25C C26C 104.6(4) . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C25C C28C H28G 109.5 . . ?
C25C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C25C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C41C B5 C31C 114.0(4) . . ?
C41C B5 C3C 106.6(4) . . ?
C31C B5 C3C 111.0(4) . . ?
C41C B5 P3 116.7(3) . . ?
C31C B5 P3 109.8(3) . . ?
C3C B5 P3 97.5(3) . . ?
C32C C31C C36C 112.2(5) . . ?
C32C C31C B5 125.0(5) . . ?
C36C C31C B5 122.7(4) . . ?
F32C C32C C31C 119.3(5) . . ?
F32C C32C C33C 115.4(5) . . ?
C31C C32C C33C 125.3(6) . . ?
F33C C33C C34C 120.3(6) . . ?
F33C C33C C32C 120.7(6) . . ?
C34C C33C C32C 119.0(6) . . ?
F34C C34C C33C 121.3(7) . . ?
F34C C34C C35C 119.3(7) . . ?
C33C C34C C35C 119.4(5) . . ?
F35C C35C C34C 120.4(6) . . ?
F35C C35C C36C 120.6(6) . . ?
C34C C35C C36C 119.0(6) . . ?
F36C C36C C31C 119.9(4) . . ?
F36C C36C C35C 114.9(5) . . ?
C31C C36C C35C 125.1(6) . . ?
C42C C41C C46C 112.5(4) . . ?
C42C C41C B5 128.2(4) . . ?
C46C C41C B5 118.8(4) . . ?
F42C C42C C41C 121.2(4) . . ?
F42C C42C C43C 114.5(4) . . ?
C41C C42C C43C 124.3(5) . . ?
F43C C43C C44C 119.6(5) . . ?
F43C C43C C42C 120.8(5) . . ?
C44C C43C C42C 119.6(5) . . ?
F44C C44C C43C 121.0(5) . . ?
F44C C44C C45C 119.4(5) . . ?
C43C C44C C45C 119.4(5) . . ?
F45C C45C C46C 121.7(5) . . ?
F45C C45C C44C 120.1(5) . . ?
C46C C45C C44C 118.2(5) . . ?
F46C C46C C45C 116.0(4) . . ?
F46C C46C C41C 118.1(4) . . ?
C45C C46C C41C 125.8(5) . . ?
O3 B4 C61B 103.6(3) . . ?
O3 B4 C5B 112.3(4) . . ?
C61B B4 C5B 108.5(4) . . ?
O3 B4 C51B 101.2(3) . . ?
C61B B4 C51B 111.6(4) . . ?
C5B B4 C51B 118.6(4) . . ?
C56B C51B C52B 112.4(4) . . ?
C56B C51B B4 126.2(4) . . ?
C52B C51B B4 121.3(4) . . ?
F52B C52B C53B 115.4(4) . . ?
F52B C52B C51B 119.8(4) . . ?
C53B C52B C51B 124.8(4) . . ?
F53B C53B C54B 119.0(5) . . ?
F53B C53B C52B 121.4(4) . . ?
C54B C53B C52B 119.5(5) . . ?
F54B C54B C53B 120.8(5) . . ?
F54B C54B C55B 120.1(5) . . ?
C53B C54B C55B 119.1(5) . . ?
F55B C55B C54B 120.8(5) . . ?
F55B C55B C56B 119.8(5) . . ?
C54B C55B C56B 119.4(5) . . ?
F56B C56B C55B 116.0(4) . . ?
F56B C56B C51B 119.3(4) . . ?
C55B C56B C51B 124.7(5) . . ?
C66B C61B C62B 112.9(4) . . ?
C66B C61B B4 123.4(4) . . ?
C62B C61B B4 123.6(4) . . ?
F62B C62B C63B 115.2(5) . . ?
F62B C62B C61B 120.3(4) . . ?
C63B C62B C61B 124.5(5) . . ?
F63B C63B C62B 120.7(6) . . ?
F63B C63B C64B 120.0(5) . . ?
C62B C63B C64B 119.4(5) . . ?
F64B C64B C65B 120.6(6) . . ?
F64B C64B C63B 120.2(5) . . ?
C65B C64B C63B 119.2(5) . . ?
F65B C65B C64B 120.8(5) . . ?
F65B C65B C66B 119.5(5) . . ?
C64B C65B C66B 119.7(5) . . ?
F66B C66B C61B 119.1(4) . . ?
F66B C66B C65B 116.6(5) . . ?
C61B C66B C65B 124.2(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
C11A P1 C1A C2A -76.8(3) . . . . ?
C4A P1 C1A C2A 158.6(3) . . . . ?
B1 P1 C1A C2A 41.8(3) . . . . ?
P1 C1A C2A C3A -46.2(4) . . . . ?
C1A C2A C3A O1 -157.5(4) . . . . ?
C1A C2A C3A B1 25.3(5) . . . . ?
C2A C3A O1 B6 0.2(7) . . . . ?
B1 C3A O1 B6 177.4(4) . . . . ?
C1A P1 C4A C5A -20.5(4) . . . . ?
C11A P1 C4A C5A -138.5(3) . . . . ?
B1 P1 C4A C5A 76.5(4) . . . . ?
P1 C4A C5A B2 161.0(3) . . . . ?
C1A P1 C11A C16A 143.2(4) . . . . ?
C4A P1 C11A C16A -98.8(4) . . . . ?
B1 P1 C11A C16A 45.7(4) . . . . ?
C1A P1 C11A C12A -15.5(4) . . . . ?
C4A P1 C11A C12A 102.5(4) . . . . ?
B1 P1 C11A C12A -113.1(4) . . . . ?
C16A C11A C12A C13A -23.5(6) . . . . ?
P1 C11A C12A C13A 136.2(4) . . . . ?
C16A C11A C12A C17A 141.5(5) . . . . ?
P1 C11A C12A C17A -58.9(6) . . . . ?
C11A C12A C13A C14A 10.9(7) . . . . ?
C17A C12A C13A C14A -155.8(5) . . . . ?
C12A C13A C14A C15A 6.1(7) . . . . ?
C12A C13A C14A C21A -179.7(4) . . . . ?
C13A C14A C15A C16A -10.9(7) . . . . ?
C21A C14A C15A C16A 174.8(4) . . . . ?
C14A C15A C16A C11A -2.0(7) . . . . ?
C14A C15A C16A C25A 167.4(4) . . . . ?
C12A C11A C16A C15A 19.2(6) . . . . ?
P1 C11A C16A C15A -139.6(4) . . . . ?
C12A C11A C16A C25A -148.9(4) . . . . ?
P1 C11A C16A C25A 52.3(6) . . . . ?
C13A C12A C17A C19A 168.7(4) . . . . ?
C11A C12A C17A C19A 3.5(7) . . . . ?
C13A C12A C17A C18A -61.6(6) . . . . ?
C11A C12A C17A C18A 133.2(5) . . . . ?
C13A C12A C17A C20A 55.3(5) . . . . ?
C11A C12A C17A C20A -109.9(5) . . . . ?
C13A C14A C21A C24A -100.0(6) . . . . ?
C15A C14A C21A C24A 74.0(6) . . . . ?
C13A C14A C21A C23A 139.8(5) . . . . ?
C15A C14A C21A C23A -46.3(7) . . . . ?
C13A C14A C21A C22A 19.7(7) . . . . ?
C15A C14A C21A C22A -166.4(5) . . . . ?
C15A C16A C25A C26A -178.8(4) . . . . ?
C11A C16A C25A C26A -10.4(6) . . . . ?
C15A C16A C25A C27A 55.6(5) . . . . ?
C11A C16A C25A C27A -136.1(5) . . . . ?
C15A C16A C25A C28A -63.1(5) . . . . ?
C11A C16A C25A C28A 105.3(5) . . . . ?
O1 C3A B1 C31A -48.1(5) . . . . ?
C2A C3A B1 C31A 129.4(4) . . . . ?
O1 C3A B1 C41A 78.3(5) . . . . ?
C2A C3A B1 C41A -104.2(4) . . . . ?
O1 C3A B1 P1 -173.6(3) . . . . ?
C2A C3A B1 P1 3.9(4) . . . . ?
C1A P1 B1 C31A -137.9(4) . . . . ?
C11A P1 B1 C31A -30.1(5) . . . . ?
C4A P1 B1 C31A 114.5(4) . . . . ?
C1A P1 B1 C3A -25.1(3) . . . . ?
C11A P1 B1 C3A 82.8(3) . . . . ?
C4A P1 B1 C3A -132.7(3) . . . . ?
C1A P1 B1 C41A 89.5(3) . . . . ?
C11A P1 B1 C41A -162.7(3) . . . . ?
C4A P1 B1 C41A -18.1(4) . . . . ?
C3A B1 C31A C36A -46.1(5) . . . . ?
C41A B1 C31A C36A -169.7(4) . . . . ?
P1 B1 C31A C36A 63.1(5) . . . . ?
C3A B1 C31A C32A 122.8(5) . . . . ?
C41A B1 C31A C32A -0.8(7) . . . . ?
P1 B1 C31A C32A -128.0(5) . . . . ?
C36A C31A C32A F32A 173.6(4) . . . . ?
B1 C31A C32A F32A 4.1(7) . . . . ?
C36A C31A C32A C33A -6.7(7) . . . . ?
B1 C31A C32A C33A -176.2(5) . . . . ?
F32A C32A C33A F33A 2.5(7) . . . . ?
C31A C32A C33A F33A -177.2(5) . . . . ?
F32A C32A C33A C34A -175.2(5) . . . . ?
C31A C32A C33A C34A 5.1(8) . . . . ?
F33A C33A C34A F34A 1.7(9) . . . . ?
C32A C33A C34A F34A 179.4(5) . . . . ?
F33A C33A C34A C35A -178.4(5) . . . . ?
C32A C33A C34A C35A -0.7(8) . . . . ?
F34A C34A C35A F35A -1.8(8) . . . . ?
C33A C34A C35A F35A 178.4(5) . . . . ?
F34A C34A C35A C36A 178.7(5) . . . . ?
C33A C34A C35A C36A -1.2(8) . . . . ?
F35A C35A C36A F36A -4.2(7) . . . . ?
C34A C35A C36A F36A 175.4(4) . . . . ?
F35A C35A C36A C31A 179.4(4) . . . . ?
C34A C35A C36A C31A -1.0(8) . . . . ?
C32A C31A C36A F36A -171.7(4) . . . . ?
B1 C31A C36A F36A -1.0(6) . . . . ?
C32A C31A C36A C35A 4.6(7) . . . . ?
B1 C31A C36A C35A 175.3(5) . . . . ?
C31A B1 C41A C46A 123.8(5) . . . . ?
C3A B1 C41A C46A 3.8(6) . . . . ?
P1 B1 C41A C46A -100.6(4) . . . . ?
C31A B1 C41A C42A -54.0(6) . . . . ?
C3A B1 C41A C42A -174.0(4) . . . . ?
P1 B1 C41A C42A 81.5(4) . . . . ?
C46A C41A C42A F42A 175.4(4) . . . . ?
B1 C41A C42A F42A -6.6(6) . . . . ?
C46A C41A C42A C43A -5.7(6) . . . . ?
B1 C41A C42A C43A 172.4(4) . . . . ?
F42A C42A C43A F43A 2.4(6) . . . . ?
C41A C42A C43A F43A -176.6(4) . . . . ?
F42A C42A C43A C44A -177.7(4) . . . . ?
C41A C42A C43A C44A 3.3(7) . . . . ?
F43A C43A C44A F44A -1.2(7) . . . . ?
C42A C43A C44A F44A 178.9(4) . . . . ?
F43A C43A C44A C45A -179.3(4) . . . . ?
C42A C43A C44A C45A 0.8(7) . . . . ?
F44A C44A C45A F45A -1.8(7) . . . . ?
C43A C44A C45A F45A 176.3(4) . . . . ?
F44A C44A C45A C46A 179.9(4) . . . . ?
C43A C44A C45A C46A -2.0(7) . . . . ?
C42A C41A C46A F46A -175.2(4) . . . . ?
B1 C41A C46A F46A 6.9(6) . . . . ?
C42A C41A C46A C45A 4.4(6) . . . . ?
B1 C41A C46A C45A -173.6(4) . . . . ?
F45A C45A C46A F46A 0.5(6) . . . . ?
C44A C45A C46A F46A 178.8(4) . . . . ?
F45A C45A C46A C41A -179.1(4) . . . . ?
C44A C45A C46A C41A -0.8(7) . . . . ?
C3A O1 B6 C5C 65.0(6) . . . . ?
C3A O1 B6 C61C -63.2(6) . . . . ?
C3A O1 B6 C51C -177.9(4) . . . . ?
O1 B6 C51C C52C -14.7(6) . . . . ?
C5C B6 C51C C52C 99.7(6) . . . . ?
C61C B6 C51C C52C -124.7(5) . . . . ?
O1 B6 C51C C56C 159.1(4) . . . . ?
C5C B6 C51C C56C -86.5(5) . . . . ?
C61C B6 C51C C56C 49.1(6) . . . . ?
C56C C51C C52C F52C 176.5(4) . . . . ?
B6 C51C C52C F52C -9.2(8) . . . . ?
C56C C51C C52C C53C -5.6(8) . . . . ?
B6 C51C C52C C53C 168.6(5) . . . . ?
F52C C52C C53C F53C 2.1(8) . . . . ?
C51C C52C C53C F53C -175.8(5) . . . . ?
F52C C52C C53C C54C -176.0(5) . . . . ?
C51C C52C C53C C54C 6.0(9) . . . . ?
F53C C53C C54C F54C -0.3(10) . . . . ?
C52C C53C C54C F54C 177.8(5) . . . . ?
F53C C53C C54C C55C 179.8(5) . . . . ?
C52C C53C C54C C55C -2.1(9) . . . . ?
F54C C54C C55C F55C 0.0(9) . . . . ?
C53C C54C C55C F55C 179.9(6) . . . . ?
F54C C54C C55C C56C 178.7(5) . . . . ?
C53C C54C C55C C56C -1.4(9) . . . . ?
F55C C55C C56C F56C 1.6(8) . . . . ?
C54C C55C C56C F56C -177.2(5) . . . . ?
F55C C55C C56C C51C -179.8(5) . . . . ?
C54C C55C C56C C51C 1.5(9) . . . . ?
C52C C51C C56C F56C -179.5(4) . . . . ?
B6 C51C C56C F56C 5.8(7) . . . . ?
C52C C51C C56C C55C 1.9(7) . . . . ?
B6 C51C C56C C55C -172.8(5) . . . . ?
O1 B6 C61C C62C 107.5(5) . . . . ?
C5C B6 C61C C62C -12.7(7) . . . . ?
C51C B6 C61C C62C -143.9(5) . . . . ?
O1 B6 C61C C66C -70.1(5) . . . . ?
C5C B6 C61C C66C 169.8(4) . . . . ?
C51C B6 C61C C66C 38.5(6) . . . . ?
C66C C61C C62C F62C 178.0(4) . . . . ?
B6 C61C C62C F62C 0.2(7) . . . . ?
C66C C61C C62C C63C -4.0(7) . . . . ?
B6 C61C C62C C63C 178.3(5) . . . . ?
F62C C62C C63C F63C -0.8(7) . . . . ?
C61C C62C C63C F63C -178.9(5) . . . . ?
F62C C62C C63C C64C -179.4(5) . . . . ?
C61C C62C C63C C64C 2.5(8) . . . . ?
F63C C63C C64C F64C 1.6(8) . . . . ?
C62C C63C C64C F64C -179.8(5) . . . . ?
F63C C63C C64C C65C -178.3(5) . . . . ?
C62C C63C C64C C65C 0.3(8) . . . . ?
C63C C64C C65C F65C 179.0(5) . . . . ?
F64C C64C C65C F65C -0.9(8) . . . . ?
C63C C64C C65C C66C -1.1(8) . . . . ?
F64C C64C C65C C66C 179.0(5) . . . . ?
F65C C65C C66C F66C -1.2(7) . . . . ?
C64C C65C C66C F66C 178.8(4) . . . . ?
F65C C65C C66C C61C 179.2(4) . . . . ?
C64C C65C C66C C61C -0.7(8) . . . . ?
C62C C61C C66C F66C -176.5(4) . . . . ?
B6 C61C C66C F66C 1.4(7) . . . . ?
C62C C61C C66C C65C 3.1(7) . . . . ?
B6 C61C C66C C65C -179.1(5) . . . . ?
C11B P2 C1B C2B 91.6(3) . . . . ?
C4B P2 C1B C2B -146.0(3) . . . . ?
B3 P2 C1B C2B -29.8(3) . . . . ?
P2 C1B C2B C3B 37.9(4) . . . . ?
C1B C2B C3B O2 157.7(4) . . . . ?
C1B C2B C3B B3 -27.6(5) . . . . ?
C2B C3B O2 B2 -3.9(7) . . . . ?
B3 C3B O2 B2 -178.6(4) . . . . ?
C1B P2 C4B C5B 14.6(4) . . . . ?
C11B P2 C4B C5B 133.0(3) . . . . ?
B3 P2 C4B C5B -85.3(4) . . . . ?
P2 C4B C5B B4 -167.3(3) . . . . ?
C1B P2 C11B C12B -144.4(4) . . . . ?
C4B P2 C11B C12B 97.2(4) . . . . ?
B3 P2 C11B C12B -42.5(5) . . . . ?
C1B P2 C11B C16B 15.8(4) . . . . ?
C4B P2 C11B C16B -102.6(4) . . . . ?
B3 P2 C11B C16B 117.7(4) . . . . ?
C16B C11B C12B C13B -18.7(6) . . . . ?
P2 C11B C12B C13B 141.7(4) . . . . ?
C16B C11B C12B C17B 149.9(5) . . . . ?
P2 C11B C12B C17B -49.7(6) . . . . ?
C11B C12B C13B C14B 1.9(8) . . . . ?
C17B C12B C13B C14B -168.0(5) . . . . ?
C12B C13B C14B C15B 11.8(8) . . . . ?
C12B C13B C14B C21B -172.6(5) . . . . ?
C13B C14B C15B C16B -8.8(8) . . . . ?
C21B C14B C15B C16B 175.4(5) . . . . ?
C14B C15B C16B C11B -7.7(8) . . . . ?
C14B C15B C16B C25B 158.6(5) . . . . ?
C12B C11B C16B C15B 21.4(7) . . . . ?
P2 C11B C16B C15B -139.4(4) . . . . ?
C12B C11B C16B C25B -142.6(5) . . . . ?
P2 C11B C16B C25B 56.6(6) . . . . ?
C13B C12B C17B C18B -179.1(5) . . . . ?
C11B C12B C17B C18B 12.1(7) . . . . ?
C13B C12B C17B C19B 64.8(6) . . . . ?
C11B C12B C17B C19B -104.0(6) . . . . ?
C13B C12B C17B C20B -55.6(6) . . . . ?
C11B C12B C17B C20B 135.6(5) . . . . ?
C13B C14B C21B C24B -116.7(7) . . . . ?
C15B C14B C21B C24B 58.7(8) . . . . ?
C13B C14B C21B C23B 4.0(9) . . . . ?
C15B C14B C21B C23B 179.4(6) . . . . ?
C13B C14B C21B C22B 122.7(7) . . . . ?
C15B C14B C21B C22B -61.9(7) . . . . ?
C15B C16B C25B C26B -168.2(5) . . . . ?
C11B C16B C25B C26B -3.7(7) . . . . ?
C15B C16B C25B C27B 62.5(6) . . . . ?
C11B C16B C25B C27B -133.0(5) . . . . ?
C15B C16B C25B C28B -54.9(6) . . . . ?
C11B C16B C25B C28B 109.6(5) . . . . ?
O2 C3B B3 C31B 57.0(5) . . . . ?
C2B C3B B3 C31B -118.0(4) . . . . ?
O2 C3B B3 C41B -67.3(5) . . . . ?
C2B C3B B3 C41B 117.7(4) . . . . ?
O2 C3B B3 P2 -178.6(3) . . . . ?
C2B C3B B3 P2 6.4(4) . . . . ?
C1B P2 B3 C31B 123.0(4) . . . . ?
C11B P2 B3 C31B 12.1(4) . . . . ?
C4B P2 B3 C31B -127.2(3) . . . . ?
C1B P2 B3 C3B 12.8(3) . . . . ?
C11B P2 B3 C3B -98.1(3) . . . . ?
C4B P2 B3 C3B 122.6(3) . . . . ?
C1B P2 B3 C41B -100.4(3) . . . . ?
C11B P2 B3 C41B 148.7(3) . . . . ?
C4B P2 B3 C41B 9.4(4) . . . . ?
C3B B3 C31B C32B -108.4(5) . . . . ?
C41B B3 C31B C32B 10.4(7) . . . . ?
P2 B3 C31B C32B 142.8(4) . . . . ?
C3B B3 C31B C36B 61.2(5) . . . . ?
C41B B3 C31B C36B -179.9(4) . . . . ?
P2 B3 C31B C36B -47.5(5) . . . . ?
C36B C31B C32B F32B -170.3(4) . . . . ?
B3 C31B C32B F32B 0.0(7) . . . . ?
C36B C31B C32B C33B 4.8(7) . . . . ?
B3 C31B C32B C33B 175.0(5) . . . . ?
F32B C32B C33B F33B -4.9(8) . . . . ?
C31B C32B C33B F33B 179.8(5) . . . . ?
F32B C32B C33B C34B 173.5(5) . . . . ?
C31B C32B C33B C34B -1.9(9) . . . . ?
F33B C33B C34B F34B -1.4(9) . . . . ?
C32B C33B C34B F34B -179.8(5) . . . . ?
F33B C33B C34B C35B 177.2(5) . . . . ?
C32B C33B C34B C35B -1.2(9) . . . . ?
F34B C34B C35B F35B 2.0(9) . . . . ?
C33B C34B C35B F35B -176.6(5) . . . . ?
F34B C34B C35B C36B 179.4(5) . . . . ?
C33B C34B C35B C36B 0.9(9) . . . . ?
F35B C35B C36B F36B 5.6(7) . . . . ?
C34B C35B C36B F36B -171.9(5) . . . . ?
F35B C35B C36B C31B -180.0(5) . . . . ?
C34B C35B C36B C31B 2.6(8) . . . . ?
C32B C31B C36B F36B 169.1(4) . . . . ?
B3 C31B C36B F36B -2.0(6) . . . . ?
C32B C31B C36B C35B -5.2(7) . . . . ?
B3 C31B C36B C35B -176.3(5) . . . . ?
C31B B3 C41B C42B 40.2(6) . . . . ?
C3B B3 C41B C42B 155.3(4) . . . . ?
P2 B3 C41B C42B -98.2(4) . . . . ?
C31B B3 C41B C46B -133.3(4) . . . . ?
C3B B3 C41B C46B -18.2(5) . . . . ?
P2 B3 C41B C46B 88.2(4) . . . . ?
C46B C41B C42B F42B -174.5(4) . . . . ?
B3 C41B C42B F42B 11.4(7) . . . . ?
C46B C41B C42B C43B 6.8(7) . . . . ?
B3 C41B C42B C43B -167.3(4) . . . . ?
F42B C42B C43B F43B -1.7(6) . . . . ?
C41B C42B C43B F43B 177.0(4) . . . . ?
F42B C42B C43B C44B 177.5(4) . . . . ?
C41B C42B C43B C44B -3.7(7) . . . . ?
F43B C43B C44B F44B -0.9(7) . . . . ?
C42B C43B C44B F44B 179.9(4) . . . . ?
F43B C43B C44B C45B 177.4(4) . . . . ?
C42B C43B C44B C45B -1.8(7) . . . . ?
F44B C44B C45B F45B 0.9(7) . . . . ?
C43B C44B C45B F45B -177.4(4) . . . . ?
F44B C44B C45B C46B -178.0(4) . . . . ?
C43B C44B C45B C46B 3.7(7) . . . . ?
F45B C45B C46B F46B 2.1(7) . . . . ?
C44B C45B C46B F46B -179.0(4) . . . . ?
F45B C45B C46B C41B -179.1(4) . . . . ?
C44B C45B C46B C41B -0.2(7) . . . . ?
C42B C41B C46B F46B 174.0(4) . . . . ?
B3 C41B C46B F46B -11.8(6) . . . . ?
C42B C41B C46B C45B -4.8(7) . . . . ?
B3 C41B C46B C45B 169.5(4) . . . . ?
C3B O2 B2 C51A 54.7(6) . . . . ?
C3B O2 B2 C61A 171.2(4) . . . . ?
C3B O2 B2 C5A -73.1(5) . . . . ?
C4A C5A B2 C51A 79.1(5) . . . . ?
C4A C5A B2 O2 -167.4(3) . . . . ?
C4A C5A B2 C61A -55.4(5) . . . . ?
O2 B2 C51A C52A -120.3(5) . . . . ?
C61A B2 C51A C52A 127.1(5) . . . . ?
C5A B2 C51A C52A -7.3(7) . . . . ?
O2 B2 C51A C56A 56.9(5) . . . . ?
C61A B2 C51A C56A -55.7(6) . . . . ?
C5A B2 C51A C56A 170.0(4) . . . . ?
C56A C51A C52A F52A 179.6(4) . . . . ?
B2 C51A C52A F52A -3.0(7) . . . . ?
C56A C51A C52A C53A -3.9(8) . . . . ?
B2 C51A C52A C53A 173.5(5) . . . . ?
F52A C52A C53A F53A -0.1(8) . . . . ?
C51A C52A C53A F53A -176.7(5) . . . . ?
F52A C52A C53A C54A -179.7(6) . . . . ?
C51A C52A C53A C54A 3.7(10) . . . . ?
F53A C53A C54A F54A 1.3(11) . . . . ?
C52A C53A C54A F54A -179.1(6) . . . . ?
F53A C53A C54A C55A 179.4(6) . . . . ?
C52A C53A C54A C55A -1.0(11) . . . . ?
F54A C54A C55A F55A -2.4(11) . . . . ?
C53A C54A C55A F55A 179.5(6) . . . . ?
F54A C54A C55A C56A 177.0(6) . . . . ?
C53A C54A C55A C56A -1.0(11) . . . . ?
F55A C55A C56A F56A 1.3(9) . . . . ?
C54A C55A C56A F56A -178.1(6) . . . . ?
F55A C55A C56A C51A -180.0(5) . . . . ?
C54A C55A C56A C51A 0.6(10) . . . . ?
C52A C51A C56A F56A -179.6(4) . . . . ?
B2 C51A C56A F56A 2.8(7) . . . . ?
C52A C51A C56A C55A 1.7(8) . . . . ?
B2 C51A C56A C55A -175.9(5) . . . . ?
C51A B2 C61A C62A -47.0(6) . . . . ?
O2 B2 C61A C62A -157.6(4) . . . . ?
C5A B2 C61A C62A 93.1(6) . . . . ?
C51A B2 C61A C66A 136.5(5) . . . . ?
O2 B2 C61A C66A 25.9(6) . . . . ?
C5A B2 C61A C66A -83.5(6) . . . . ?
C66A C61A C62A F62A 176.0(5) . . . . ?
B2 C61A C62A F62A -0.9(8) . . . . ?
C66A C61A C62A C63A -3.2(8) . . . . ?
B2 C61A C62A C63A 179.9(5) . . . . ?
F62A C62A C63A F63A 0.9(9) . . . . ?
C61A C62A C63A F63A -179.8(6) . . . . ?
F62A C62A C63A C64A -178.6(6) . . . . ?
C61A C62A C63A C64A 0.6(10) . . . . ?
F63A C63A C64A F64A 0.3(11) . . . . ?
C62A C63A C64A F64A 179.8(6) . . . . ?
F63A C63A C64A C65A -177.5(6) . . . . ?
C62A C63A C64A C65A 2.1(11) . . . . ?
F64A C64A C65A F65A 1.3(11) . . . . ?
C63A C64A C65A F65A 179.0(6) . . . . ?
F64A C64A C65A C66A -179.7(6) . . . . ?
C63A C64A C65A C66A -1.9(11) . . . . ?
F65A C65A C66A F66A -2.9(9) . . . . ?
C64A C65A C66A F66A 178.1(6) . . . . ?
F65A C65A C66A C61A 178.1(6) . . . . ?
C64A C65A C66A C61A -1.0(10) . . . . ?
C62A C61A C66A F66A -175.6(5) . . . . ?
B2 C61A C66A F66A 1.1(8) . . . . ?
C62A C61A C66A C65A 3.4(8) . . . . ?
B2 C61A C66A C65A -179.9(6) . . . . ?
C4C P3 C1C C2C 94.0(4) . . . . ?
C11C P3 C1C C2C -139.7(4) . . . . ?
B5 P3 C1C C2C -18.4(4) . . . . ?
P3 C1C C2C C3C 34.5(5) . . . . ?
C1C C2C C3C O3 138.5(5) . . . . ?
C1C C2C C3C B5 -38.0(6) . . . . ?
C2C C3C O3 B4 -1.4(8) . . . . ?
B5 C3C O3 B4 175.0(4) . . . . ?
C1C P3 C4C C5C -28.4(4) . . . . ?
C11C P3 C4C C5C -143.4(3) . . . . ?
B5 P3 C4C C5C 72.4(4) . . . . ?
P3 C4C C5C B6 -175.3(3) . . . . ?
O1 B6 C5C C4C 171.8(3) . . . . ?
C61C B6 C5C C4C -69.9(5) . . . . ?
C51C B6 C5C C4C 61.0(5) . . . . ?
C1C P3 C11C C12C 142.7(4) . . . . ?
C4C P3 C11C C12C -98.9(4) . . . . ?
B5 P3 C11C C12C 41.8(5) . . . . ?
C1C P3 C11C C16C -14.5(4) . . . . ?
C4C P3 C11C C16C 103.8(4) . . . . ?
B5 P3 C11C C16C -115.5(4) . . . . ?
C16C C11C C12C C13C 22.0(6) . . . . ?
P3 C11C C12C C13C -135.9(4) . . . . ?
C16C C11C C12C C21C -147.2(4) . . . . ?
P3 C11C C12C C21C 54.8(6) . . . . ?
C11C C12C C13C C14C -4.3(7) . . . . ?
C21C C12C C13C C14C 166.0(4) . . . . ?
C12C C13C C14C C15C -11.5(7) . . . . ?
C12C C13C C14C C17C 174.9(5) . . . . ?
C13C C14C C15C C16C 9.2(8) . . . . ?
C17C C14C C15C C16C -176.8(5) . . . . ?
C14C C15C C16C C11C 8.7(8) . . . . ?
C14C C15C C16C C25C -158.3(5) . . . . ?
C12C C11C C16C C15C -24.1(6) . . . . ?
P3 C11C C16C C15C 134.3(4) . . . . ?
C12C C11C C16C C25C 141.0(5) . . . . ?
P3 C11C C16C C25C -60.6(6) . . . . ?
C13C C14C C17C C20C -127.7(6) . . . . ?
C15C C14C C17C C20C 58.9(7) . . . . ?
C13C C14C C17C C19C -7.0(8) . . . . ?
C15C C14C C17C C19C 179.6(5) . . . . ?
C13C C14C C17C C18C 112.0(6) . . . . ?
C15C C14C C17C C18C -61.3(7) . . . . ?
C13C C12C C21C C24C -172.8(4) . . . . ?
C11C C12C C21C C24C -3.3(6) . . . . ?
C13C C12C C21C C23C -56.8(5) . . . . ?
C11C C12C C21C C23C 112.8(5) . . . . ?
C13C C12C C21C C22C 61.9(6) . . . . ?
C11C C12C C21C C22C -128.6(5) . . . . ?
C15C C16C C25C C27C 170.4(4) . . . . ?
C11C C16C C25C C27C 4.8(7) . . . . ?
C15C C16C C25C C28C -62.5(6) . . . . ?
C11C C16C C25C C28C 131.9(5) . . . . ?
C15C C16C C25C C26C 56.8(6) . . . . ?
C11C C16C C25C C26C -108.9(5) . . . . ?
O3 C3C B5 C41C -33.8(5) . . . . ?
C2C C3C B5 C41C 142.9(4) . . . . ?
O3 C3C B5 C31C 90.8(5) . . . . ?
C2C C3C B5 C31C -92.5(5) . . . . ?
O3 C3C B5 P3 -154.7(4) . . . . ?
C2C C3C B5 P3 22.0(5) . . . . ?
C1C P3 B5 C41C -114.2(4) . . . . ?
C4C P3 B5 C41C 135.3(3) . . . . ?
C11C P3 B5 C41C -8.7(4) . . . . ?
C1C P3 B5 C31C 114.1(3) . . . . ?
C4C P3 B5 C31C 3.7(4) . . . . ?
C11C P3 B5 C31C -140.4(3) . . . . ?
C1C P3 B5 C3C -1.4(3) . . . . ?
C4C P3 B5 C3C -111.8(3) . . . . ?
C11C P3 B5 C3C 104.1(3) . . . . ?
C41C B5 C31C C32C -55.8(6) . . . . ?
C3C B5 C31C C32C -176.2(4) . . . . ?
P3 B5 C31C C32C 77.2(5) . . . . ?
C41C B5 C31C C36C 118.2(5) . . . . ?
C3C B5 C31C C36C -2.2(6) . . . . ?
P3 B5 C31C C36C -108.8(5) . . . . ?
C36C C31C C32C F32C -177.5(4) . . . . ?
B5 C31C C32C F32C -3.0(7) . . . . ?
C36C C31C C32C C33C -0.5(7) . . . . ?
B5 C31C C32C C33C 174.1(5) . . . . ?
F32C C32C C33C F33C -1.7(7) . . . . ?
C31C C32C C33C F33C -178.9(5) . . . . ?
F32C C32C C33C C34C 175.6(5) . . . . ?
C31C C32C C33C C34C -1.5(8) . . . . ?
F33C C33C C34C F34C -0.3(9) . . . . ?
C32C C33C C34C F34C -177.6(5) . . . . ?
F33C C33C C34C C35C 179.2(5) . . . . ?
C32C C33C C34C C35C 1.8(9) . . . . ?
F34C C34C C35C F35C -1.9(9) . . . . ?
C33C C34C C35C F35C 178.6(5) . . . . ?
F34C C34C C35C C36C 179.2(5) . . . . ?
C33C C34C C35C C36C -0.2(9) . . . . ?
C32C C31C C36C F36C -178.8(4) . . . . ?
B5 C31C C36C F36C 6.5(7) . . . . ?
C32C C31C C36C C35C 2.2(8) . . . . ?
B5 C31C C36C C35C -172.5(5) . . . . ?
F35C C35C C36C F36C 0.2(8) . . . . ?
C34C C35C C36C F36C 179.0(5) . . . . ?
F35C C35C C36C C31C 179.2(5) . . . . ?
C34C C35C C36C C31C -2.0(9) . . . . ?
C31C B5 C41C C42C -6.4(7) . . . . ?
C3C B5 C41C C42C 116.4(5) . . . . ?
P3 B5 C41C C42C -136.0(4) . . . . ?
C31C B5 C41C C46C -177.4(4) . . . . ?
C3C B5 C41C C46C -54.6(5) . . . . ?
P3 B5 C41C C46C 52.9(5) . . . . ?
C46C C41C C42C F42C 175.0(4) . . . . ?
B5 C41C C42C F42C 3.5(7) . . . . ?
C46C C41C C42C C43C -5.7(7) . . . . ?
B5 C41C C42C C43C -177.2(5) . . . . ?
F42C C42C C43C F43C 0.1(7) . . . . ?
C41C C42C C43C F43C -179.3(5) . . . . ?
F42C C42C C43C C44C -177.3(5) . . . . ?
C41C C42C C43C C44C 3.4(8) . . . . ?
F43C C43C C44C F44C 0.0(8) . . . . ?
C42C C43C C44C F44C 177.4(5) . . . . ?
F43C C43C C44C C45C -176.1(5) . . . . ?
C42C C43C C44C C45C 1.3(8) . . . . ?
F44C C44C C45C F45C -1.9(8) . . . . ?
C43C C44C C45C F45C 174.3(5) . . . . ?
F44C C44C C45C C46C -179.0(4) . . . . ?
C43C C44C C45C C46C -2.8(8) . . . . ?
F45C C45C C46C F46C -0.8(7) . . . . ?
C44C C45C C46C F46C 176.3(4) . . . . ?
F45C C45C C46C C41C -177.0(4) . . . . ?
C44C C45C C46C C41C 0.0(8) . . . . ?
C42C C41C C46C F46C -172.1(4) . . . . ?
B5 C41C C46C F46C 0.3(6) . . . . ?
C42C C41C C46C C45C 4.0(7) . . . . ?
B5 C41C C46C C45C 176.4(5) . . . . ?
C3C O3 B4 C61B 163.8(4) . . . . ?
C3C O3 B4 C5B 47.0(6) . . . . ?
C3C O3 B4 C51B -80.4(5) . . . . ?
C4B C5B B4 O3 -178.7(3) . . . . ?
C4B C5B B4 C61B 67.4(4) . . . . ?
C4B C5B B4 C51B -61.2(5) . . . . ?
O3 B4 C51B C56B 106.9(5) . . . . ?
C61B B4 C51B C56B -143.5(5) . . . . ?
C5B B4 C51B C56B -16.4(7) . . . . ?
O3 B4 C51B C52B -71.3(5) . . . . ?
C61B B4 C51B C52B 38.3(6) . . . . ?
C5B B4 C51B C52B 165.4(4) . . . . ?
C56B C51B C52B F52B -176.0(4) . . . . ?
B4 C51B C52B F52B 2.5(6) . . . . ?
C56B C51B C52B C53B 4.0(7) . . . . ?
B4 C51B C52B C53B -177.6(5) . . . . ?
F52B C52B C53B F53B -0.7(7) . . . . ?
C51B C52B C53B F53B 179.3(4) . . . . ?
F52B C52B C53B C54B 177.5(5) . . . . ?
C51B C52B C53B C54B -2.5(8) . . . . ?
F53B C53B C54B F54B -1.6(8) . . . . ?
C52B C53B C54B F54B -179.8(5) . . . . ?
F53B C53B C54B C55B 178.2(5) . . . . ?
C52B C53B C54B C55B 0.0(9) . . . . ?
F54B C54B C55B F55B 0.5(10) . . . . ?
C53B C54B C55B F55B -179.3(6) . . . . ?
F54B C54B C55B C56B -179.7(5) . . . . ?
C53B C54B C55B C56B 0.5(9) . . . . ?
F55B C55B C56B F56B 0.8(8) . . . . ?
C54B C55B C56B F56B -179.0(5) . . . . ?
F55B C55B C56B C51B -178.8(5) . . . . ?
C54B C55B C56B C51B 1.4(9) . . . . ?
C52B C51B C56B F56B 177.0(4) . . . . ?
B4 C51B C56B F56B -1.4(7) . . . . ?
C52B C51B C56B C55B -3.4(7) . . . . ?
B4 C51B C56B C55B 178.2(5) . . . . ?
O3 B4 C61B C66B 151.2(4) . . . . ?
C5B B4 C61B C66B -89.3(5) . . . . ?
C51B B4 C61B C66B 43.1(6) . . . . ?
O3 B4 C61B C62B -31.4(6) . . . . ?
C5B B4 C61B C62B 88.1(5) . . . . ?
C51B B4 C61B C62B -139.5(4) . . . . ?
C66B C61B C62B F62B 178.4(4) . . . . ?
B4 C61B C62B F62B 0.8(7) . . . . ?
C66B C61B C62B C63B -2.0(7) . . . . ?
B4 C61B C62B C63B -179.6(5) . . . . ?
F62B C62B C63B F63B 2.9(7) . . . . ?
C61B C62B C63B F63B -176.7(5) . . . . ?
F62B C62B C63B C64B -177.1(5) . . . . ?
C61B C62B C63B C64B 3.4(8) . . . . ?
F63B C63B C64B F64B -1.0(8) . . . . ?
C62B C63B C64B F64B 178.9(5) . . . . ?
F63B C63B C64B C65B 177.8(5) . . . . ?
C62B C63B C64B C65B -2.3(8) . . . . ?
F64B C64B C65B F65B -1.4(8) . . . . ?
C63B C64B C65B F65B 179.7(5) . . . . ?
F64B C64B C65B C66B 179.0(5) . . . . ?
C63B C64B C65B C66B 0.1(8) . . . . ?
C62B C61B C66B F66B -179.1(4) . . . . ?
B4 C61B C66B F66B -1.5(7) . . . . ?
C62B C61B C66B C65B -0.3(7) . . . . ?
B4 C61B C66B C65B 177.3(5) . . . . ?
F65B C65B C66B F66B 0.4(7) . . . . ?
C64B C65B C66B F66B -179.9(4) . . . . ?
F65B C65B C66B C61B -178.4(5) . . . . ?
C64B C65B C66B C61B 1.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
#=============================================================================
#  end of cif data for "erk8398"  (compound 18c)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
