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

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

data_erk7905
_audit_block_doi                 10.5517/ccdc.csd.cc1kpr55
_database_code_depnum_ccdc_archive 'CCDC 1450867'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT00857G 2016
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H44 B Cl4 F10 N2 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1066.44

_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                   11.5431(4)
_cell_length_b                   11.9456(4)
_cell_length_c                   19.9373(7)
_cell_angle_alpha                97.0860(10)
_cell_angle_beta                 106.3400(10)
_cell_angle_gamma                105.7710(10)
_cell_volume                     2478.64(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.3334
_cell_measurement_theta_max      25.4067
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.174
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092

_exptl_absorpt_coefficient_mu    0.350
_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  0.92
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(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            38508
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
 Two dichloromethane molecules and the two groups at C2 atom 
 (methyl and CH=CH2) are disordered over two positions. Several
 restraints (SADI, SAME, ISOR and SIMU) were used in order to 
 improve refinement stability. 

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 124.5 24.8

_reflns_number_total             9132
_reflns_number_gt                7188
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1210
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         9132
_refine_ls_number_parameters     703
_refine_ls_number_restraints     161
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+2.2924P] 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         0.684
_refine_diff_density_min         -0.595
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.55998(5) 0.13206(5) 0.23786(3) 0.01326(13) Uani d . . . 1.0 . .
B B1 0.5815(2) 0.4301(2) 0.30429(13) 0.0155(5) Uani d . . . 1.0 . .
N N1 0.55027(17) 0.25829(15) 0.21192(9) 0.0138(4) Uani d . . . 1.0 . .
N N2 0.65422(17) 0.33469(16) 0.39662(9) 0.0159(4) Uani d . . . 1.0 . .
O O1 0.64037(13) 0.36357(12) 0.26174(7) 0.0139(3) Uani d . . . 1.0 . .
O O2 0.54506(14) 0.36647(13) 0.35773(8) 0.0147(3) Uani d . . . 1.0 . .
C C1 0.5166(2) 0.13671(19) 0.31890(11) 0.0173(5) Uani d . . . 1.0 . .
H H1A 0.4425 0.1662 0.3091 0.021 Uiso calc U . R 1.0 . .
H H1B 0.4837 0.0526 0.322 0.021 Uiso calc U . R 1.0 . .
C C2 0.6049(2) 0.20479(19) 0.39604(11) 0.0178(5) Uani d . . D 1.0 . .
C C3 0.7190(11) 0.1631(15) 0.4212(8) 0.020(4) Uani d U P D 0.674(7) A 1
H H3 0.7898 0.1933 0.4057 0.024 Uiso calc U P R 0.674(7) A 1
C C4 0.7256(4) 0.0856(4) 0.4643(2) 0.0316(12) Uani d U P D 0.674(7) A 1
H H4A 0.6562 0.054 0.4806 0.038 Uiso calc U P R 0.674(7) A 1
H H4B 0.7997 0.0623 0.4786 0.038 Uiso calc U P R 0.674(7) A 1
C C5 0.5133(13) 0.1779(14) 0.4399(7) 0.026(3) Uani d U P D 0.674(7) A 1
H H5A 0.484 0.092 0.4377 0.039 Uiso calc U P R 0.674(7) A 1
H H5B 0.5581 0.2206 0.4898 0.039 Uiso calc U P R 0.674(7) A 1
H H5C 0.4398 0.204 0.4199 0.039 Uiso calc U P R 0.674(7) A 1
C C3A 0.520(2) 0.188(3) 0.4432(14) 0.015(6) Uani d U P D 0.326(7) A 2
H H3A 0.455 0.2244 0.436 0.018 Uiso calc U P R 0.326(7) A 2
C C4A 0.5346(10) 0.1256(9) 0.4942(5) 0.050(3) Uani d U P D 0.326(7) A 2
H H411 0.5993 0.0891 0.5023 0.06 Uiso calc U P R 0.326(7) A 2
H H412 0.48 0.1176 0.5224 0.06 Uiso calc U P R 0.326(7) A 2
C C5A 0.721(3) 0.164(4) 0.4258(19) 0.031(10) Uani d U P D 0.326(7) A 2
H H511 0.6913 0.0787 0.4261 0.046 Uiso calc U P R 0.326(7) A 2
H H512 0.7748 0.1767 0.3956 0.046 Uiso calc U P R 0.326(7) A 2
H H513 0.7696 0.2094 0.4748 0.046 Uiso calc U P R 0.326(7) A 2
C C11 0.7078(2) 0.09413(19) 0.25925(11) 0.0172(5) Uani d . . . 1.0 . .
C C12 0.7031(2) -0.0150(2) 0.28169(12) 0.0204(5) Uani d . . . 1.0 . .
C C13 0.8172(2) -0.0391(2) 0.30771(13) 0.0252(5) Uani d . . . 1.0 . .
H H13 0.8143 -0.1114 0.3235 0.03 Uiso calc U . R 1.0 . .
C C14 0.9347(2) 0.0373(2) 0.31162(13) 0.0266(6) Uani d . . . 1.0 . .
C C15 0.9349(2) 0.1386(2) 0.28446(13) 0.0242(5) Uani d . . . 1.0 . .
H H15 1.0136 0.1897 0.284 0.029 Uiso calc U . R 1.0 . .
C C16 0.8253(2) 0.1692(2) 0.25783(12) 0.0191(5) Uani d . . . 1.0 . .
C C17 0.5854(2) -0.1103(2) 0.28151(15) 0.0283(6) Uani d . . . 1.0 . .
H H17A 0.5935 -0.1891 0.2689 0.042 Uiso calc U . R 1.0 . .
H H17B 0.5098 -0.1042 0.2463 0.042 Uiso calc U . R 1.0 . .
H H17C 0.5768 -0.0992 0.3292 0.042 Uiso calc U . R 1.0 . .
C C18 1.0566(3) 0.0101(3) 0.34255(15) 0.0364(7) Uani d . . . 1.0 . .
H H18A 1.1292 0.0757 0.3424 0.055 Uiso calc U . R 1.0 . .
H H18B 1.0535 -0.0639 0.3136 0.055 Uiso calc U . R 1.0 . .
H H18C 1.0665 0.0009 0.3918 0.055 Uiso calc U . R 1.0 . .
C C19 0.8396(2) 0.2795(2) 0.22753(14) 0.0229(5) Uani d . . . 1.0 . .
H H19A 0.9295 0.3172 0.2332 0.034 Uiso calc U . R 1.0 . .
H H19B 0.8098 0.3353 0.2531 0.034 Uiso calc U . R 1.0 . .
H H19C 0.7887 0.2579 0.1766 0.034 Uiso calc U . R 1.0 . .
C C21 0.4383(2) 0.01361(19) 0.16519(11) 0.0154(4) Uani d . . . 1.0 . .
C C22 0.4759(2) -0.0371(2) 0.10987(12) 0.0182(5) Uani d . . . 1.0 . .
C C23 0.3876(2) -0.1349(2) 0.05774(12) 0.0220(5) Uani d . . . 1.0 . .
H H23 0.4135 -0.169 0.0212 0.026 Uiso calc U . R 1.0 . .
C C24 0.2637(2) -0.1846(2) 0.05678(12) 0.0224(5) Uani d . . . 1.0 . .
C C25 0.2268(2) -0.1296(2) 0.10949(12) 0.0213(5) Uani d . . . 1.0 . .
H H25 0.1415 -0.1609 0.109 0.026 Uiso calc U . R 1.0 . .
C C26 0.3095(2) -0.0307(2) 0.16278(12) 0.0175(5) Uani d . . . 1.0 . .
C C27 0.6051(2) 0.0093(2) 0.10102(13) 0.0244(5) Uani d . . . 1.0 . .
H H27A 0.6364 0.0965 0.1151 0.037 Uiso calc U . R 1.0 . .
H H27B 0.5976 -0.0156 0.0508 0.037 Uiso calc U . R 1.0 . .
H H27C 0.665 -0.023 0.1314 0.037 Uiso calc U . R 1.0 . .
C C28 0.1711(3) -0.2913(2) 0.00015(15) 0.0355(7) Uani d . . . 1.0 . .
H H28A 0.1388 -0.2661 -0.0444 0.053 Uiso calc U . R 1.0 . .
H H28B 0.0997 -0.3283 0.0162 0.053 Uiso calc U . R 1.0 . .
H H28C 0.2144 -0.3491 -0.0082 0.053 Uiso calc U . R 1.0 . .
C C29 0.2494(2) 0.0236(2) 0.21053(13) 0.0256(5) Uani d . . . 1.0 . .
H H29A 0.1566 -0.005 0.1879 0.038 Uiso calc U . R 1.0 . .
H H29B 0.2809 0.1106 0.218 0.038 Uiso calc U . R 1.0 . .
H H29C 0.2718 0.0005 0.2568 0.038 Uiso calc U . R 1.0 . .
C C31 0.5142(2) 0.27636(19) 0.13945(11) 0.0149(4) Uani d . . . 1.0 . .
C C32 0.5994(2) 0.3590(2) 0.11787(12) 0.0182(5) Uani d . . . 1.0 . .
H H32 0.6839 0.3991 0.1493 0.022 Uiso calc U . R 1.0 . .
C C33 0.5600(2) 0.3825(2) 0.05011(13) 0.0225(5) Uani d . . . 1.0 . .
H H33 0.618 0.4391 0.0355 0.027 Uiso calc U . R 1.0 . .
C C34 0.4373(2) 0.3245(2) 0.00359(12) 0.0249(5) Uani d . . . 1.0 . .
H H34 0.4116 0.3402 -0.043 0.03 Uiso calc U . R 1.0 . .
C C35 0.3524(2) 0.2434(2) 0.02544(13) 0.0242(5) Uani d . . . 1.0 . .
H H35 0.268 0.2036 -0.0062 0.029 Uiso calc U . R 1.0 . .
C C36 0.3900(2) 0.2201(2) 0.09351(12) 0.0195(5) Uani d . . . 1.0 . .
H H36 0.3308 0.1656 0.1086 0.023 Uiso calc U . R 1.0 . .
C C41 0.7109(2) 0.40982(19) 0.46793(11) 0.0172(5) Uani d . . . 1.0 . .
C C42 0.8394(2) 0.4338(2) 0.50270(13) 0.0273(6) Uani d . . . 1.0 . .
H H42 0.8877 0.3991 0.4804 0.033 Uiso calc U . R 1.0 . .
C C43 0.8987(2) 0.5091(2) 0.57059(14) 0.0329(6) Uani d . . . 1.0 . .
H H43 0.987 0.5245 0.5944 0.04 Uiso calc U . R 1.0 . .
C C44 0.8298(3) 0.5610(2) 0.60307(13) 0.0293(6) Uani d . . . 1.0 . .
H H44 0.8706 0.6125 0.6491 0.035 Uiso calc U . R 1.0 . .
C C45 0.7012(2) 0.5382(2) 0.56866(13) 0.0261(5) Uani d . . . 1.0 . .
H H45 0.6536 0.5744 0.5908 0.031 Uiso calc U . R 1.0 . .
C C46 0.6415(2) 0.4620(2) 0.50131(12) 0.0221(5) Uani d . . . 1.0 . .
H H46 0.5529 0.4454 0.478 0.027 Uiso calc U . R 1.0 . .
C C51 0.6912(2) 0.56022(19) 0.34618(11) 0.0155(5) Uani d . . . 1.0 . .
C C52 0.8168(2) 0.60073(19) 0.34833(12) 0.0173(5) Uani d . . . 1.0 . .
F F52 0.85976(13) 0.53926(12) 0.30428(7) 0.0263(3) Uani d . . . 1.0 . .
C C53 0.9067(2) 0.7040(2) 0.39321(13) 0.0232(5) Uani d . . . 1.0 . .
F F53 1.02700(13) 0.73749(13) 0.39187(9) 0.0360(4) Uani d . . . 1.0 . .
C C54 0.8721(2) 0.7733(2) 0.43970(13) 0.0272(6) Uani d . . . 1.0 . .
F F54 0.95820(15) 0.87406(13) 0.48399(9) 0.0426(4) Uani d . . . 1.0 . .
C C55 0.7481(2) 0.7403(2) 0.43852(13) 0.0256(5) Uani d . . . 1.0 . .
F F55 0.71171(16) 0.80849(13) 0.48238(9) 0.0405(4) Uani d . . . 1.0 . .
C C56 0.6613(2) 0.6369(2) 0.39201(12) 0.0195(5) Uani d . . . 1.0 . .
F F56 0.54023(13) 0.61063(12) 0.39340(8) 0.0272(3) Uani d . . . 1.0 . .
C C61 0.4535(2) 0.44637(19) 0.24918(11) 0.0149(4) Uani d . . . 1.0 . .
C C62 0.4665(2) 0.52008(19) 0.20100(12) 0.0170(5) Uani d . . . 1.0 . .
F F62 0.58485(12) 0.58790(11) 0.20474(7) 0.0209(3) Uani d . . . 1.0 . .
C C63 0.3667(2) 0.5290(2) 0.14689(13) 0.0232(5) Uani d . . . 1.0 . .
F F63 0.38757(14) 0.60216(14) 0.10208(8) 0.0324(4) Uani d . . . 1.0 . .
C C64 0.2446(2) 0.4610(3) 0.13839(13) 0.0291(6) Uani d . . . 1.0 . .
F F64 0.14472(15) 0.46719(18) 0.08587(9) 0.0476(5) Uani d . . . 1.0 . .
C C65 0.2253(2) 0.3874(2) 0.18494(13) 0.0263(6) Uani d . . . 1.0 . .
F F65 0.10527(13) 0.32024(16) 0.17728(9) 0.0415(4) Uani d . . . 1.0 . .
C C66 0.3282(2) 0.3824(2) 0.23895(12) 0.0179(5) Uani d . . . 1.0 . .
F F66 0.29842(12) 0.30645(12) 0.28176(7) 0.0218(3) Uani d . . . 1.0 . .
C C71 0.2712(3) 0.7013(3) 0.3426(2) 0.0531(9) Uani d . . D 1.0 . .
H H71A 0.3424 0.6681 0.3487 0.064 Uiso calc U . R 1.0 B 1
H H71B 0.2218 0.6695 0.3733 0.064 Uiso calc U . R 1.0 B 1
Cl Cl1 0.3319(4) 0.85921(19) 0.36799(13) 0.0495(8) Uani d U P D 0.634(10) C 1
Cl Cl2 0.1721(3) 0.6597(5) 0.2520(2) 0.1028(15) Uani d U P D 0.634(10) C 1
Cl Cl1A 0.2879(7) 0.8436(7) 0.3362(7) 0.084(2) Uani d U P D 0.366(10) C 2
Cl Cl2A 0.1593(7) 0.6021(7) 0.2619(2) 0.106(2) Uani d U P D 0.366(10) C 2
C C72 0.857(2) 0.6688(13) 0.1573(10) 0.052(4) Uani d U P D 0.342(18) D 1
H H72A 0.7676 0.6297 0.1535 0.062 Uiso calc U P R 0.342(18) D 1
H H72B 0.9144 0.6596 0.2023 0.062 Uiso calc U P R 0.342(18) D 1
Cl Cl3 0.8858(4) 0.8191(5) 0.1536(2) 0.0386(14) Uani d U P D 0.342(18) D 1
Cl Cl4 0.8911(5) 0.6099(6) 0.0826(5) 0.0479(16) Uani d U P D 0.342(18) D 1
C C72A 0.8733(14) 0.6707(8) 0.1771(6) 0.056(3) Uani d U P D 0.658(18) D 2
H H72C 0.7907 0.6262 0.1813 0.067 Uiso calc U P R 0.658(18) D 2
H H72D 0.9403 0.6797 0.223 0.067 Uiso calc U P R 0.658(18) D 2
Cl Cl3A 0.8698(6) 0.8080(5) 0.1663(4) 0.0917(13) Uani d U P D 0.658(18) D 2
Cl Cl4A 0.9010(4) 0.5850(5) 0.1107(5) 0.0737(15) Uani d U P D 0.658(18) D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.6749(18) ?
P1 C1 . 1.820(2) ?
P1 C21 . 1.828(2) ?
P1 C11 . 1.832(2) ?
B1 O2 . 1.473(3) ?
B1 O1 . 1.505(3) ?
B1 C61 . 1.650(3) ?
B1 C51 . 1.653(3) ?
N1 O1 . 1.432(2) ?
N1 C31 . 1.447(3) ?
N2 C41 . 1.448(3) ?
N2 O2 . 1.455(2) ?
N2 C2 . 1.498(3) ?
C1 C2 . 1.557(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.510(6) ?
C2 C5A . 1.536(13) ?
C2 C5 . 1.545(7) ?
C2 C3A . 1.528(12) ?
C3 C4 . 1.342(14) ?
C3 H3 . 0.95 ?
C4 H4A . 0.95 ?
C4 H4B . 0.95 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C3A C4A . 1.34(2) ?
C3A H3A . 0.95 ?
C4A H411 . 0.95 ?
C4A H412 . 0.95 ?
C5A H511 . 0.98 ?
C5A H512 . 0.98 ?
C5A H513 . 0.98 ?
C11 C16 . 1.418(3) ?
C11 C12 . 1.422(3) ?
C12 C13 . 1.395(3) ?
C12 C17 . 1.516(3) ?
C13 C14 . 1.389(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(4) ?
C14 C18 . 1.509(3) ?
C15 C16 . 1.393(3) ?
C15 H15 . 0.95 ?
C16 C19 . 1.504(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.421(3) ?
C21 C26 . 1.421(3) ?
C22 C23 . 1.393(3) ?
C22 C27 . 1.512(3) ?
C23 C24 . 1.385(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.397(3) ?
C24 C28 . 1.506(3) ?
C25 C26 . 1.393(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.507(3) ?
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 . 1.390(3) ?
C31 C32 . 1.393(3) ?
C32 C33 . 1.388(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.384(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.384(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C42 . 1.380(3) ?
C41 C46 . 1.393(3) ?
C42 C43 . 1.397(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.377(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.381(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.394(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C51 C52 . 1.384(3) ?
C51 C56 . 1.392(3) ?
C52 F52 . 1.357(2) ?
C52 C53 . 1.381(3) ?
C53 F53 . 1.346(3) ?
C53 C54 . 1.379(3) ?
C54 F54 . 1.345(3) ?
C54 C55 . 1.370(4) ?
C55 F55 . 1.350(3) ?
C55 C56 . 1.382(3) ?
C56 F56 . 1.355(3) ?
C61 C66 . 1.383(3) ?
C61 C62 . 1.392(3) ?
C62 F62 . 1.361(3) ?
C62 C63 . 1.378(3) ?
C63 F63 . 1.349(3) ?
C63 C64 . 1.372(4) ?
C64 F64 . 1.348(3) ?
C64 C65 . 1.377(4) ?
C65 F65 . 1.354(3) ?
C65 C66 . 1.382(3) ?
C66 F66 . 1.363(3) ?
C71 Cl1A . 1.683(6) ?
C71 Cl2 . 1.768(5) ?
C71 Cl1 . 1.775(4) ?
C71 Cl2A . 1.786(7) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 Cl3 . 1.751(13) ?
C72 Cl4 . 1.755(13) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C72A Cl3A . 1.690(8) ?
C72A Cl4A . 1.727(8) ?
C72A H72C . 0.99 ?
C72A H72D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 P1 C1 . . 105.37(10) ?
N1 P1 C21 . . 104.47(9) ?
C1 P1 C21 . . 110.43(10) ?
N1 P1 C11 . . 122.63(10) ?
C1 P1 C11 . . 105.77(10) ?
C21 P1 C11 . . 107.94(10) ?
O2 B1 O1 . . 111.57(18) ?
O2 B1 C61 . . 109.09(18) ?
O1 B1 C61 . . 109.06(17) ?
O2 B1 C51 . . 109.00(17) ?
O1 B1 C51 . . 106.59(17) ?
C61 B1 C51 . . 111.53(18) ?
O1 N1 C31 . . 112.06(16) ?
O1 N1 P1 . . 113.51(12) ?
C31 N1 P1 . . 127.42(14) ?
C41 N2 O2 . . 108.82(15) ?
C41 N2 C2 . . 113.46(17) ?
O2 N2 C2 . . 106.30(15) ?
N1 O1 B1 . . 113.42(15) ?
N2 O2 B1 . . 107.33(15) ?
C2 C1 P1 . . 126.74(16) ?
C2 C1 H1A . . 105.6 ?
P1 C1 H1A . . 105.6 ?
C2 C1 H1B . . 105.6 ?
P1 C1 H1B . . 105.6 ?
H1A C1 H1B . . 106.1 ?
N2 C2 C3 . . 107.4(7) ?
N2 C2 C5A . . 107.6(16) ?
N2 C2 C5 . . 112.8(6) ?
C3 C2 C5 . . 113.3(6) ?
N2 C2 C3A . . 108.7(12) ?
C5A C2 C3A . . 110.7(12) ?
N2 C2 C1 . . 108.99(17) ?
C3 C2 C1 . . 112.1(6) ?
C5A C2 C1 . . 114.8(15) ?
C5 C2 C1 . . 102.2(6) ?
C3A C2 C1 . . 106.0(12) ?
C4 C3 C2 . . 123.4(10) ?
C4 C3 H3 . . 118.3 ?
C2 C3 H3 . . 118.3 ?
C3 C4 H4A . . 120.0 ?
C3 C4 H4B . . 120.0 ?
H4A C4 H4B . . 120.0 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4A C3A C2 . . 122.5(15) ?
C4A C3A H3A . . 118.7 ?
C2 C3A H3A . . 118.7 ?
C3A C4A H411 . . 120.0 ?
C3A C4A H412 . . 120.0 ?
H411 C4A H412 . . 120.0 ?
C2 C5A H511 . . 109.5 ?
C2 C5A H512 . . 109.5 ?
H511 C5A H512 . . 109.5 ?
C2 C5A H513 . . 109.5 ?
H511 C5A H513 . . 109.5 ?
H512 C5A H513 . . 109.5 ?
C16 C11 C12 . . 119.3(2) ?
C16 C11 P1 . . 123.88(17) ?
C12 C11 P1 . . 116.76(17) ?
C13 C12 C11 . . 118.3(2) ?
C13 C12 C17 . . 114.9(2) ?
C11 C12 C17 . . 126.8(2) ?
C14 C13 C12 . . 123.2(2) ?
C14 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
C15 C14 C13 . . 117.1(2) ?
C15 C14 C18 . . 121.3(2) ?
C13 C14 C18 . . 121.6(2) ?
C14 C15 C16 . . 123.1(2) ?
C14 C15 H15 . . 118.4 ?
C16 C15 H15 . . 118.4 ?
C15 C16 C11 . . 118.7(2) ?
C15 C16 C19 . . 117.1(2) ?
C11 C16 C19 . . 124.2(2) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 119.17(19) ?
C22 C21 P1 . . 118.08(16) ?
C26 C21 P1 . . 122.74(16) ?
C23 C22 C21 . . 118.9(2) ?
C23 C22 C27 . . 116.1(2) ?
C21 C22 C27 . . 125.0(2) ?
C24 C23 C22 . . 123.0(2) ?
C24 C23 H23 . . 118.5 ?
C22 C23 H23 . . 118.5 ?
C23 C24 C25 . . 117.2(2) ?
C23 C24 C28 . . 121.6(2) ?
C25 C24 C28 . . 121.1(2) ?
C26 C25 C24 . . 122.9(2) ?
C26 C25 H25 . . 118.5 ?
C24 C25 H25 . . 118.5 ?
C25 C26 C21 . . 118.6(2) ?
C25 C26 C29 . . 115.3(2) ?
C21 C26 C29 . . 126.0(2) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 119.7(2) ?
C36 C31 N1 . . 119.7(2) ?
C32 C31 N1 . . 120.28(19) ?
C33 C32 C31 . . 119.6(2) ?
C33 C32 H32 . . 120.2 ?
C31 C32 H32 . . 120.2 ?
C34 C33 C32 . . 120.8(2) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C33 C34 C35 . . 119.4(2) ?
C33 C34 H34 . . 120.3 ?
C35 C34 H34 . . 120.3 ?
C34 C35 C36 . . 120.4(2) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C31 C36 C35 . . 120.0(2) ?
C31 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C42 C41 C46 . . 119.1(2) ?
C42 C41 N2 . . 118.5(2) ?
C46 C41 N2 . . 122.4(2) ?
C41 C42 C43 . . 120.3(2) ?
C41 C42 H42 . . 119.9 ?
C43 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.3(2) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C43 C44 C45 . . 119.9(2) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C44 C45 C46 . . 119.8(2) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C41 C46 C45 . . 120.5(2) ?
C41 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C52 C51 C56 . . 113.3(2) ?
C52 C51 B1 . . 128.72(19) ?
C56 C51 B1 . . 117.61(19) ?
F52 C52 C53 . . 114.9(2) ?
F52 C52 C51 . . 120.70(19) ?
C53 C52 C51 . . 124.4(2) ?
F53 C53 C54 . . 119.9(2) ?
F53 C53 C52 . . 120.8(2) ?
C54 C53 C52 . . 119.4(2) ?
F54 C54 C55 . . 120.5(2) ?
F54 C54 C53 . . 120.4(2) ?
C55 C54 C53 . . 119.1(2) ?
F55 C55 C54 . . 120.0(2) ?
F55 C55 C56 . . 120.7(2) ?
C54 C55 C56 . . 119.3(2) ?
F56 C56 C55 . . 115.9(2) ?
F56 C56 C51 . . 119.6(2) ?
C55 C56 C51 . . 124.4(2) ?
C66 C61 C62 . . 113.5(2) ?
C66 C61 B1 . . 126.3(2) ?
C62 C61 B1 . . 119.71(19) ?
F62 C62 C63 . . 115.5(2) ?
F62 C62 C61 . . 119.77(19) ?
C63 C62 C61 . . 124.7(2) ?
F63 C63 C64 . . 119.9(2) ?
F63 C63 C62 . . 121.0(2) ?
C64 C63 C62 . . 119.1(2) ?
F64 C64 C63 . . 120.6(2) ?
F64 C64 C65 . . 120.3(2) ?
C63 C64 C65 . . 119.0(2) ?
F65 C65 C64 . . 119.6(2) ?
F65 C65 C66 . . 120.5(2) ?
C64 C65 C66 . . 119.9(2) ?
F66 C66 C65 . . 115.1(2) ?
F66 C66 C61 . . 121.1(2) ?
C65 C66 C61 . . 123.8(2) ?
Cl2 C71 Cl1 . . 108.6(2) ?
Cl1A C71 Cl2A . . 110.2(4) ?
Cl2 C71 H71A . . 110.0 ?
Cl1 C71 H71A . . 110.0 ?
Cl2 C71 H71B . . 110.0 ?
Cl1 C71 H71B . . 110.0 ?
H71A C71 H71B . . 108.3 ?
Cl3 C72 Cl4 . . 102.8(8) ?
Cl3 C72 H72A . . 111.2 ?
Cl4 C72 H72A . . 111.2 ?
Cl3 C72 H72B . . 111.2 ?
Cl4 C72 H72B . . 111.2 ?
H72A C72 H72B . . 109.1 ?
Cl3A C72A Cl4A . . 116.8(7) ?
Cl3A C72A H72C . . 108.1 ?
Cl4A C72A H72C . . 108.1 ?
Cl3A C72A H72D . . 108.1 ?
Cl4A C72A H72D . . 108.1 ?
H72C C72A H72D . . 107.3 ?

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
C1 P1 N1 O1 . . . . 64.44(15) ?
C21 P1 N1 O1 . . . . -179.15(13) ?
C11 P1 N1 O1 . . . . -56.27(16) ?
C1 P1 N1 C31 . . . . -147.52(18) ?
C21 P1 N1 C31 . . . . -31.1(2) ?
C11 P1 N1 C31 . . . . 91.78(19) ?
C31 N1 O1 B1 . . . . 101.67(19) ?
P1 N1 O1 B1 . . . . -105.31(16) ?
O2 B1 O1 N1 . . . . 72.1(2) ?
C61 B1 O1 N1 . . . . -48.4(2) ?
C51 B1 O1 N1 . . . . -168.97(15) ?
C41 N2 O2 B1 . . . . 107.43(18) ?
C2 N2 O2 B1 . . . . -130.02(17) ?
O1 B1 O2 N2 . . . . 49.2(2) ?
C61 B1 O2 N2 . . . . 169.72(15) ?
C51 B1 O2 N2 . . . . -68.29(19) ?
N1 P1 C1 C2 . . . . -81.5(2) ?
C21 P1 C1 C2 . . . . 166.28(18) ?
C11 P1 C1 C2 . . . . 49.7(2) ?
C41 N2 C2 C3 . . . . -72.8(6) ?
O2 N2 C2 C3 . . . . 167.7(6) ?
C41 N2 C2 C5A . . . . -69.4(14) ?
O2 N2 C2 C5A . . . . 171.0(14) ?
C41 N2 C2 C5 . . . . 52.8(6) ?
O2 N2 C2 C5 . . . . -66.8(6) ?
C41 N2 C2 C3A . . . . 50.4(11) ?
O2 N2 C2 C3A . . . . -69.1(11) ?
C41 N2 C2 C1 . . . . 165.53(17) ?
O2 N2 C2 C1 . . . . 46.0(2) ?
P1 C1 C2 N2 . . . . 58.6(2) ?
P1 C1 C2 C3 . . . . -60.1(7) ?
P1 C1 C2 C5A . . . . -62.0(16) ?
P1 C1 C2 C5 . . . . 178.3(5) ?
P1 C1 C2 C3A . . . . 175.5(10) ?
N2 C2 C3 C4 . . . . 140.9(11) ?
C5 C2 C3 C4 . . . . 15.7(17) ?
C1 C2 C3 C4 . . . . -99.4(12) ?
N2 C2 C3A C4A . . . . -130.(2) ?
C5A C2 C3A C4A . . . . -12.(4) ?
C1 C2 C3A C4A . . . . 113.(2) ?
N1 P1 C11 C16 . . . . 2.1(2) ?
C1 P1 C11 C16 . . . . -118.42(19) ?
C21 P1 C11 C16 . . . . 123.37(19) ?
N1 P1 C11 C12 . . . . 179.01(15) ?
C1 P1 C11 C12 . . . . 58.50(19) ?
C21 P1 C11 C12 . . . . -59.71(19) ?
C16 C11 C12 C13 . . . . 5.7(3) ?
P1 C11 C12 C13 . . . . -171.39(17) ?
C16 C11 C12 C17 . . . . -175.1(2) ?
P1 C11 C12 C17 . . . . 7.8(3) ?
C11 C12 C13 C14 . . . . -1.1(3) ?
C17 C12 C13 C14 . . . . 179.6(2) ?
C12 C13 C14 C15 . . . . -3.5(4) ?
C12 C13 C14 C18 . . . . 177.8(2) ?
C13 C14 C15 C16 . . . . 3.7(3) ?
C18 C14 C15 C16 . . . . -177.6(2) ?
C14 C15 C16 C11 . . . . 0.8(3) ?
C14 C15 C16 C19 . . . . -177.7(2) ?
C12 C11 C16 C15 . . . . -5.5(3) ?
P1 C11 C16 C15 . . . . 171.31(17) ?
C12 C11 C16 C19 . . . . 172.9(2) ?
P1 C11 C16 C19 . . . . -10.3(3) ?
N1 P1 C21 C22 . . . . 93.21(18) ?
C1 P1 C21 C22 . . . . -153.95(17) ?
C11 P1 C21 C22 . . . . -38.8(2) ?
N1 P1 C21 C26 . . . . -88.10(19) ?
C1 P1 C21 C26 . . . . 24.7(2) ?
C11 P1 C21 C26 . . . . 139.92(19) ?
C26 C21 C22 C23 . . . . -4.7(3) ?
P1 C21 C22 C23 . . . . 174.00(17) ?
C26 C21 C22 C27 . . . . 173.1(2) ?
P1 C21 C22 C27 . . . . -8.2(3) ?
C21 C22 C23 C24 . . . . 0.7(4) ?
C27 C22 C23 C24 . . . . -177.3(2) ?
C22 C23 C24 C25 . . . . 2.5(4) ?
C22 C23 C24 C28 . . . . -179.2(2) ?
C23 C24 C25 C26 . . . . -1.7(4) ?
C28 C24 C25 C26 . . . . 180.0(2) ?
C24 C25 C26 C21 . . . . -2.3(3) ?
C24 C25 C26 C29 . . . . 174.3(2) ?
C22 C21 C26 C25 . . . . 5.5(3) ?
P1 C21 C26 C25 . . . . -173.21(17) ?
C22 C21 C26 C29 . . . . -170.7(2) ?
P1 C21 C26 C29 . . . . 10.6(3) ?
O1 N1 C31 C36 . . . . -144.44(19) ?
P1 N1 C31 C36 . . . . 67.1(3) ?
O1 N1 C31 C32 . . . . 29.0(3) ?
P1 N1 C31 C32 . . . . -119.4(2) ?
C36 C31 C32 C33 . . . . -1.3(3) ?
N1 C31 C32 C33 . . . . -174.75(19) ?
C31 C32 C33 C34 . . . . -0.2(3) ?
C32 C33 C34 C35 . . . . 1.0(4) ?
C33 C34 C35 C36 . . . . -0.2(4) ?
C32 C31 C36 C35 . . . . 2.1(3) ?
N1 C31 C36 C35 . . . . 175.6(2) ?
C34 C35 C36 C31 . . . . -1.3(3) ?
O2 N2 C41 C42 . . . . -152.3(2) ?
C2 N2 C41 C42 . . . . 89.5(2) ?
O2 N2 C41 C46 . . . . 25.2(3) ?
C2 N2 C41 C46 . . . . -92.9(2) ?
C46 C41 C42 C43 . . . . 0.2(4) ?
N2 C41 C42 C43 . . . . 177.9(2) ?
C41 C42 C43 C44 . . . . -0.7(4) ?
C42 C43 C44 C45 . . . . 0.4(4) ?
C43 C44 C45 C46 . . . . 0.5(4) ?
C42 C41 C46 C45 . . . . 0.6(4) ?
N2 C41 C46 C45 . . . . -177.0(2) ?
C44 C45 C46 C41 . . . . -0.9(4) ?
O2 B1 C51 C52 . . . . 115.7(2) ?
O1 B1 C51 C52 . . . . -4.9(3) ?
C61 B1 C51 C52 . . . . -123.8(2) ?
O2 B1 C51 C56 . . . . -56.7(3) ?
O1 B1 C51 C56 . . . . -177.29(19) ?
C61 B1 C51 C56 . . . . 63.8(3) ?
C56 C51 C52 F52 . . . . -176.75(19) ?
B1 C51 C52 F52 . . . . 10.6(3) ?
C56 C51 C52 C53 . . . . 2.7(3) ?
B1 C51 C52 C53 . . . . -170.0(2) ?
F52 C52 C53 F53 . . . . -0.3(3) ?
C51 C52 C53 F53 . . . . -179.8(2) ?
F52 C52 C53 C54 . . . . 179.5(2) ?
C51 C52 C53 C54 . . . . 0.0(4) ?
F53 C53 C54 F54 . . . . -0.3(4) ?
C52 C53 C54 F54 . . . . 179.8(2) ?
F53 C53 C54 C55 . . . . 177.6(2) ?
C52 C53 C54 C55 . . . . -2.2(4) ?
F54 C54 C55 F55 . . . . -0.5(4) ?
C53 C54 C55 F55 . . . . -178.4(2) ?
F54 C54 C55 C56 . . . . 179.4(2) ?
C53 C54 C55 C56 . . . . 1.5(4) ?
F55 C55 C56 F56 . . . . 0.5(3) ?
C54 C55 C56 F56 . . . . -179.4(2) ?
F55 C55 C56 C51 . . . . -178.5(2) ?
C54 C55 C56 C51 . . . . 1.6(4) ?
C52 C51 C56 F56 . . . . 177.5(2) ?
B1 C51 C56 F56 . . . . -8.9(3) ?
C52 C51 C56 C55 . . . . -3.5(3) ?
B1 C51 C56 C55 . . . . 170.1(2) ?
O2 B1 C61 C66 . . . . -18.3(3) ?
O1 B1 C61 C66 . . . . 103.8(2) ?
C51 B1 C61 C66 . . . . -138.8(2) ?
O2 B1 C61 C62 . . . . 169.89(18) ?
O1 B1 C61 C62 . . . . -68.0(2) ?
C51 B1 C61 C62 . . . . 49.4(3) ?
C66 C61 C62 F62 . . . . -179.75(18) ?
B1 C61 C62 F62 . . . . -7.0(3) ?
C66 C61 C62 C63 . . . . -1.2(3) ?
B1 C61 C62 C63 . . . . 171.6(2) ?
F62 C62 C63 F63 . . . . -0.9(3) ?
C61 C62 C63 F63 . . . . -179.6(2) ?
F62 C62 C63 C64 . . . . 178.3(2) ?
C61 C62 C63 C64 . . . . -0.3(4) ?
F63 C63 C64 F64 . . . . -0.5(4) ?
C62 C63 C64 F64 . . . . -179.8(2) ?
F63 C63 C64 C65 . . . . -179.7(2) ?
C62 C63 C64 C65 . . . . 1.1(4) ?
F64 C64 C65 F65 . . . . 0.6(4) ?
C63 C64 C65 F65 . . . . 179.8(2) ?
F64 C64 C65 C66 . . . . -179.5(2) ?
C63 C64 C65 C66 . . . . -0.3(4) ?
F65 C65 C66 F66 . . . . 0.2(3) ?
C64 C65 C66 F66 . . . . -179.8(2) ?
F65 C65 C66 C61 . . . . 178.6(2) ?
C64 C65 C66 C61 . . . . -1.4(4) ?
C62 C61 C66 F66 . . . . -179.65(18) ?
B1 C61 C66 F66 . . . . 8.1(3) ?
C62 C61 C66 C65 . . . . 2.0(3) ?
B1 C61 C66 C65 . . . . -170.2(2) ?

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

data_erk7880
_audit_block_doi                 10.5517/ccdc.csd.cc1kpr77
_database_code_depnum_ccdc_archive 'CCDC 1450869'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT00857G 2016
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 B F10 N O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         681.35

_chemical_melting_point          ?

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

_cell_length_a                   12.0754(8)
_cell_length_b                   14.3703(9)
_cell_length_c                   18.9938(13)
_cell_angle_alpha                77.355(4)
_cell_angle_beta                 73.434(4)
_cell_angle_gamma                85.944(4)
_cell_volume                     3082.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8252
_cell_measurement_theta_min      4.9331
_cell_measurement_theta_max      66.1292
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400

_exptl_absorpt_coefficient_mu    1.621
_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  0.77
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

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

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51154
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_full        66.69
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
Two disordered over two positions C(Me)(CH=CH2) units were found in the
asymmetric unit. Several restraints (SADI, SAME, ISOR and SIMU) were
used in order to improve refinement stability.
;

_reflns_number_total             10572
_reflns_number_gt                7527
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         10572
_refine_ls_number_parameters     897
_refine_ls_number_restraints     114
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+3.4783P] 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         0.246
_refine_diff_density_min         -0.411
_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'
N N 0.0311 0.0180 '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.2014.5-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.8075(3) 0.7570(3) 0.4597(2) 0.0248(8) Uani d . . . 1.0 . .
N N1A 0.7150(2) 0.82574(19) 0.36511(13) 0.0248(6) Uani d . . . 1.0 . .
O O1A 0.89085(18) 0.70511(16) 0.40342(11) 0.0265(5) Uani d . . . 1.0 . .
O O2A 0.76980(18) 0.84554(15) 0.41969(11) 0.0258(5) Uani d . . . 1.0 . .
P P1A 0.94795(7) 0.73420(6) 0.31857(4) 0.0270(2) Uani d . . . 1.0 . .
C C1A 0.9070(3) 0.8533(2) 0.27769(18) 0.0306(8) Uani d . . . 1.0 . .
H H101 0.9472 0.8986 0.2942 0.037 Uiso calc U . R 1.0 . .
H H102 0.9398 0.8621 0.2226 0.037 Uiso calc U . R 1.0 . .
C C2A 0.7789(3) 0.8861(2) 0.29186(17) 0.0287(7) Uani d . . D 1.0 . .
C C3A 0.7201(18) 0.8695(14) 0.2338(9) 0.032(4) Uani d U P D 0.591(8) A 1
H H3A 0.6432 0.8464 0.2522 0.039 Uiso calc U P R 0.591(8) A 1
C C4A 0.7683(5) 0.8848(4) 0.1592(3) 0.0340(17) Uani d U P D 0.591(8) A 1
H H4A1 0.845 0.9079 0.1385 0.041 Uiso calc U P R 0.591(8) A 1
H H4A2 0.7256 0.8726 0.1273 0.041 Uiso calc U P R 0.591(8) A 1
C C5A 0.7676(12) 0.9952(6) 0.2895(8) 0.028(3) Uani d U P D 0.591(8) A 1
H H5A1 0.8116 1.0299 0.2401 0.042 Uiso calc U P R 0.591(8) A 1
H H5A2 0.6861 1.0143 0.2986 0.042 Uiso calc U P R 0.591(8) A 1
H H5A3 0.7981 1.0101 0.3283 0.042 Uiso calc U P R 0.591(8) A 1
C C3C 0.7937(18) 0.9889(9) 0.2972(13) 0.035(5) Uani d U P D 0.409(8) A 2
H H3C 0.8047 0.9994 0.3424 0.042 Uiso calc U P R 0.409(8) A 2
C C4C 0.7921(8) 1.0643(7) 0.2428(5) 0.045(3) Uani d U P D 0.409(8) A 2
H H4C1 0.7812 1.0562 0.1969 0.054 Uiso calc U P R 0.409(8) A 2
H H4C2 0.8018 1.1264 0.2497 0.054 Uiso calc U P R 0.409(8) A 2
C C5C 0.730(3) 0.879(2) 0.2283(13) 0.033(7) Uani d U P D 0.409(8) A 2
H H5C1 0.7746 0.9192 0.1816 0.049 Uiso calc U P R 0.409(8) A 2
H H5C2 0.7352 0.8122 0.2224 0.049 Uiso calc U P R 0.409(8) A 2
H H5C3 0.6492 0.8995 0.2397 0.049 Uiso calc U P R 0.409(8) A 2
C C11A 0.9135(3) 0.6434(2) 0.27261(17) 0.0298(8) Uani d . . . 1.0 . .
C C12A 0.7819(3) 0.6278(3) 0.2993(2) 0.0377(9) Uani d . . . 1.0 . .
H H12A 0.7619 0.5806 0.2748 0.057 Uiso calc U . R 1.0 . .
H H12B 0.7422 0.6882 0.2861 0.057 Uiso calc U . R 1.0 . .
H H12C 0.7578 0.6047 0.3538 0.057 Uiso calc U . R 1.0 . .
C C13A 0.9492(3) 0.6761(3) 0.18647(18) 0.0350(8) Uani d . . . 1.0 . .
H H13A 1.0326 0.6873 0.1685 0.052 Uiso calc U . R 1.0 . .
H H13B 0.908 0.7353 0.1722 0.052 Uiso calc U . R 1.0 . .
H H13C 0.9297 0.6266 0.1639 0.052 Uiso calc U . R 1.0 . .
C C14A 0.9720(3) 0.5486(3) 0.2943(2) 0.0400(9) Uani d . . . 1.0 . .
H H14A 0.9413 0.4991 0.277 0.06 Uiso calc U . R 1.0 . .
H H14B 0.9569 0.5315 0.349 0.06 Uiso calc U . R 1.0 . .
H H14C 1.0555 0.5541 0.2709 0.06 Uiso calc U . R 1.0 . .
C C15A 1.1051(3) 0.7437(3) 0.3079(2) 0.0368(9) Uani d . . . 1.0 . .
C C16A 1.1783(3) 0.7549(3) 0.2256(2) 0.0526(11) Uani d . . . 1.0 . .
H H16A 1.1473 0.8076 0.1942 0.079 Uiso calc U . R 1.0 . .
H H16B 1.1758 0.6958 0.2084 0.079 Uiso calc U . R 1.0 . .
H H16C 1.2585 0.7685 0.2218 0.079 Uiso calc U . R 1.0 . .
C C17A 1.1458(3) 0.6557(3) 0.3572(2) 0.0412(9) Uani d . . . 1.0 . .
H H17A 1.1394 0.5986 0.3383 0.062 Uiso calc U . R 1.0 . .
H H17B 1.0973 0.6485 0.4091 0.062 Uiso calc U . R 1.0 . .
H H17C 1.2264 0.6639 0.3555 0.062 Uiso calc U . R 1.0 . .
C C18A 1.1233(3) 0.8318(3) 0.3374(2) 0.0447(10) Uani d . . . 1.0 . .
H H18A 1.202 0.8305 0.3423 0.067 Uiso calc U . R 1.0 . .
H H18B 1.0677 0.8308 0.3865 0.067 Uiso calc U . R 1.0 . .
H H18C 1.1118 0.8899 0.302 0.067 Uiso calc U . R 1.0 . .
C C21A 0.8806(3) 0.7848(2) 0.51311(16) 0.0229(7) Uani d . . . 1.0 . .
C C22A 0.8820(3) 0.8735(2) 0.53109(16) 0.0244(7) Uani d . . . 1.0 . .
C C23A 0.9519(3) 0.8947(2) 0.57130(16) 0.0251(7) Uani d . . . 1.0 . .
C C24A 1.0275(3) 0.8279(2) 0.59485(17) 0.0276(7) Uani d . . . 1.0 . .
C C25A 1.0282(3) 0.7378(2) 0.58077(17) 0.0299(8) Uani d . . . 1.0 . .
C C26A 0.9536(3) 0.7181(2) 0.54268(17) 0.0271(7) Uani d . . . 1.0 . .
C C31A 0.7009(3) 0.6848(2) 0.51026(17) 0.0268(7) Uani d . . . 1.0 . .
C C32A 0.6928(3) 0.5884(3) 0.51286(18) 0.0317(8) Uani d . . . 1.0 . .
C C33A 0.5955(3) 0.5351(3) 0.55322(19) 0.0380(9) Uani d . . . 1.0 . .
C C34A 0.5023(3) 0.5774(3) 0.59489(19) 0.0418(10) Uani d . . . 1.0 . .
C C35A 0.5069(3) 0.6717(3) 0.59740(19) 0.0368(9) Uani d . . . 1.0 . .
C C36A 0.6044(3) 0.7230(3) 0.55569(17) 0.0296(8) Uani d . . . 1.0 . .
C C41A 0.5925(3) 0.8458(2) 0.39078(17) 0.0247(7) Uani d . . . 1.0 . .
C C42A 0.5175(3) 0.7759(2) 0.39128(18) 0.0304(8) Uani d . . . 1.0 . .
H H42A 0.5476 0.7194 0.3743 0.036 Uiso calc U . R 1.0 . .
C C43A 0.3993(3) 0.7890(3) 0.4165(2) 0.0364(8) Uani d . . . 1.0 . .
H H43A 0.3486 0.7414 0.4165 0.044 Uiso calc U . R 1.0 . .
C C44A 0.3544(3) 0.8710(3) 0.4417(2) 0.0368(8) Uani d . . . 1.0 . .
H H44A 0.2731 0.8798 0.4588 0.044 Uiso calc U . R 1.0 . .
C C45A 0.4285(3) 0.9398(3) 0.4418(2) 0.0370(9) Uani d . . . 1.0 . .
H H45A 0.3982 0.9961 0.4591 0.044 Uiso calc U . R 1.0 . .
C C46A 0.5471(3) 0.9268(2) 0.41671(18) 0.0305(8) Uani d . . . 1.0 . .
H H46A 0.5976 0.9742 0.4174 0.037 Uiso calc U . R 1.0 . .
F F22A 0.81427(15) 0.94608(14) 0.50820(10) 0.0330(4) Uani d . . . 1.0 . .
F F23A 0.94851(16) 0.98249(13) 0.58679(10) 0.0347(5) Uani d . . . 1.0 . .
F F24A 1.09906(17) 0.84913(15) 0.63176(11) 0.0399(5) Uani d . . . 1.0 . .
F F25A 1.09976(18) 0.67005(15) 0.60456(11) 0.0427(5) Uani d . . . 1.0 . .
F F26A 0.95526(17) 0.62709(14) 0.53330(10) 0.0360(5) Uani d . . . 1.0 . .
F F32A 0.78212(18) 0.53945(14) 0.47576(11) 0.0414(5) Uani d . . . 1.0 . .
F F33A 0.5916(2) 0.44222(16) 0.55102(11) 0.0542(6) Uani d . . . 1.0 . .
F F34A 0.40598(19) 0.52631(19) 0.63377(12) 0.0622(7) Uani d . . . 1.0 . .
F F35A 0.41599(17) 0.71341(18) 0.63997(12) 0.0539(6) Uani d . . . 1.0 . .
F F36A 0.60463(16) 0.81507(14) 0.56104(10) 0.0343(5) Uani d . . . 1.0 . .
B B1B 0.3002(4) 0.2637(3) 0.0293(2) 0.0319(9) Uani d . . . 1.0 . .
N N1B 0.2076(2) 0.3252(2) 0.13918(13) 0.0297(6) Uani d . . . 1.0 . .
O O1B 0.37936(19) 0.20317(17) 0.07116(11) 0.0321(5) Uani d . . . 1.0 . .
O O2B 0.2650(2) 0.34905(16) 0.05861(11) 0.0319(5) Uani d . . . 1.0 . .
P P1B 0.43581(8) 0.22186(7) 0.12962(5) 0.0347(2) Uani d . . . 1.0 . .
C C1B 0.4025(3) 0.3400(3) 0.14994(19) 0.0383(9) Uani d . . . 1.0 . .
H H111 0.4364 0.3435 0.191 0.046 Uiso calc U . R 1.0 . .
H H112 0.4453 0.3859 0.105 0.046 Uiso calc U . R 1.0 . .
C C2B 0.2765(3) 0.3783(3) 0.17220(17) 0.0352(8) Uani d . . D 1.0 . .
C C3B 0.2258(19) 0.3712(13) 0.2573(5) 0.034(4) Uani d U P D 0.569(8) B 1
H H3B 0.1528 0.3412 0.279 0.041 Uiso calc U P R 0.569(8) B 1
C C4B 0.2672(6) 0.3991(5) 0.3003(3) 0.0384(19) Uani d U P D 0.569(8) B 1
H H4B1 0.3401 0.4298 0.2821 0.046 Uiso calc U P R 0.569(8) B 1
H H4B2 0.2266 0.3903 0.3521 0.046 Uiso calc U P R 0.569(8) B 1
C C5B 0.2707(14) 0.4862(7) 0.1362(7) 0.036(3) Uani d U P D 0.569(8) B 1
H H5B1 0.315 0.5227 0.1567 0.054 Uiso calc U P R 0.569(8) B 1
H H5B2 0.3035 0.4958 0.0817 0.054 Uiso calc U P R 0.569(8) B 1
H H5B3 0.19 0.508 0.1476 0.054 Uiso calc U P R 0.569(8) B 1
C C3D 0.2958(18) 0.4846(8) 0.1409(11) 0.031(5) Uani d U P D 0.431(8) B 2
H H3D 0.3091 0.5054 0.0881 0.037 Uiso calc U P R 0.431(8) B 2
C C4D 0.2960(7) 0.5458(6) 0.1763(5) 0.039(3) Uani d U P D 0.431(8) B 2
H H4D1 0.2832 0.5288 0.2292 0.047 Uiso calc U P R 0.431(8) B 2
H H4D2 0.3091 0.6105 0.1509 0.047 Uiso calc U P R 0.431(8) B 2
C C5D 0.221(2) 0.3524(18) 0.2567(6) 0.028(4) Uani d U P D 0.431(8) B 2
H H5D1 0.2611 0.3846 0.2824 0.041 Uiso calc U P R 0.431(8) B 2
H H5D2 0.1393 0.3727 0.2678 0.041 Uiso calc U P R 0.431(8) B 2
H H5D3 0.2253 0.2832 0.2743 0.041 Uiso calc U P R 0.431(8) B 2
C C11B 0.3924(3) 0.1279(3) 0.21586(19) 0.0412(9) Uani d . . . 1.0 . .
C C12B 0.2597(3) 0.1174(3) 0.2382(2) 0.0515(11) Uani d . . . 1.0 . .
H H12D 0.2369 0.0996 0.1974 0.077 Uiso calc U . R 1.0 . .
H H12E 0.2227 0.1782 0.2475 0.077 Uiso calc U . R 1.0 . .
H H12F 0.2353 0.0679 0.2839 0.077 Uiso calc U . R 1.0 . .
C C13B 0.4253(3) 0.1549(3) 0.28115(19) 0.0466(10) Uani d . . . 1.0 . .
H H13D 0.3992 0.105 0.3265 0.07 Uiso calc U . R 1.0 . .
H H13E 0.3883 0.2157 0.2903 0.07 Uiso calc U . R 1.0 . .
H H13F 0.5094 0.1611 0.2684 0.07 Uiso calc U . R 1.0 . .
C C14B 0.4475(4) 0.0317(3) 0.2032(2) 0.0483(10) Uani d . . . 1.0 . .
H H14D 0.5312 0.0348 0.1946 0.072 Uiso calc U . R 1.0 . .
H H14E 0.4313 0.0166 0.1592 0.072 Uiso calc U . R 1.0 . .
H H14F 0.4152 -0.018 0.2475 0.072 Uiso calc U . R 1.0 . .
C C15B 0.5937(3) 0.2230(3) 0.08220(19) 0.0414(9) Uani d . . . 1.0 . .
C C16B 0.6661(3) 0.2229(4) 0.1368(2) 0.0612(13) Uani d . . . 1.0 . .
H H16D 0.6556 0.1624 0.1736 0.092 Uiso calc U . R 1.0 . .
H H16E 0.6411 0.2758 0.1628 0.092 Uiso calc U . R 1.0 . .
H H16F 0.7479 0.2305 0.1087 0.092 Uiso calc U . R 1.0 . .
C C17B 0.6265(3) 0.1379(3) 0.0433(2) 0.0465(10) Uani d . . . 1.0 . .
H H17D 0.7056 0.1457 0.0104 0.07 Uiso calc U . R 1.0 . .
H H17E 0.5732 0.1349 0.0134 0.07 Uiso calc U . R 1.0 . .
H H17F 0.6216 0.0788 0.0813 0.07 Uiso calc U . R 1.0 . .
C C18B 0.6193(3) 0.3143(3) 0.0203(2) 0.0492(10) Uani d . . . 1.0 . .
H H18D 0.6149 0.3697 0.0432 0.074 Uiso calc U . R 1.0 . .
H H18E 0.5623 0.3215 -0.0084 0.074 Uiso calc U . R 1.0 . .
H H18F 0.6969 0.3096 -0.0134 0.074 Uiso calc U . R 1.0 . .
C C21B 0.1917(3) 0.1971(2) 0.03431(17) 0.0295(8) Uani d . . . 1.0 . .
C C22B 0.1013(3) 0.2419(2) 0.00761(17) 0.0314(8) Uani d . . . 1.0 . .
C C23B 0.0011(3) 0.1968(3) 0.01344(18) 0.0351(8) Uani d . . . 1.0 . .
C C24B -0.0114(3) 0.1022(3) 0.04652(19) 0.0379(9) Uani d . . . 1.0 . .
C C25B 0.0772(3) 0.0531(3) 0.07046(19) 0.0370(9) Uani d . . . 1.0 . .
C C26B 0.1767(3) 0.1009(3) 0.06349(18) 0.0322(8) Uani d . . . 1.0 . .
C C31B 0.3724(3) 0.3003(2) -0.05996(17) 0.0307(8) Uani d . . . 1.0 . .
C C32B 0.3807(3) 0.3930(2) -0.10058(17) 0.0292(8) Uani d . . . 1.0 . .
C C33B 0.4388(3) 0.4194(3) -0.17632(17) 0.0302(8) Uani d . . . 1.0 . .
C C34B 0.4919(3) 0.3501(3) -0.21429(17) 0.0318(8) Uani d . . . 1.0 . .
C C35B 0.4863(3) 0.2566(3) -0.17750(18) 0.0328(8) Uani d . . . 1.0 . .
C C36B 0.4271(3) 0.2336(3) -0.10179(18) 0.0341(8) Uani d . . . 1.0 . .
C C41B 0.0881(3) 0.3533(2) 0.15005(17) 0.0283(7) Uani d . . . 1.0 . .
C C42B 0.0071(3) 0.2976(2) 0.20831(18) 0.0311(8) Uani d . . . 1.0 . .
H H42B 0.032 0.2438 0.2393 0.037 Uiso calc U . R 1.0 . .
C C43B -0.1099(3) 0.3197(3) 0.2218(2) 0.0403(9) Uani d . . . 1.0 . .
H H43B -0.1642 0.2829 0.2633 0.048 Uiso calc U . R 1.0 . .
C C44B -0.1475(3) 0.3953(3) 0.1750(2) 0.0410(9) Uani d . . . 1.0 . .
H H44B -0.2276 0.4101 0.1838 0.049 Uiso calc U . R 1.0 . .
C C45B -0.0677(3) 0.4490(3) 0.11539(19) 0.0396(9) Uani d . . . 1.0 . .
H H45B -0.0934 0.5001 0.0826 0.047 Uiso calc U . R 1.0 . .
C C46B 0.0497(3) 0.4290(2) 0.10293(18) 0.0344(8) Uani d . . . 1.0 . .
H H46B 0.1038 0.467 0.0622 0.041 Uiso calc U . R 1.0 . .
F F22B 0.10986(18) 0.33442(14) -0.02733(10) 0.0377(5) Uani d . . . 1.0 . .
F F23B -0.08380(17) 0.24470(16) -0.01322(11) 0.0437(5) Uani d . . . 1.0 . .
F F24B -0.10917(18) 0.05598(17) 0.05329(12) 0.0494(6) Uani d . . . 1.0 . .
F F25B 0.06620(19) -0.04159(15) 0.10080(12) 0.0476(5) Uani d . . . 1.0 . .
F F26B 0.26038(18) 0.04502(14) 0.08607(11) 0.0426(5) Uani d . . . 1.0 . .
F F32B 0.33261(18) 0.46718(14) -0.06836(10) 0.0391(5) Uani d . . . 1.0 . .
F F33B 0.44514(17) 0.51119(14) -0.21189(10) 0.0388(5) Uani d . . . 1.0 . .
F F34B 0.55041(16) 0.37435(16) -0.28771(10) 0.0411(5) Uani d . . . 1.0 . .
F F35B 0.53699(17) 0.18828(15) -0.21438(10) 0.0407(5) Uani d . . . 1.0 . .
F F36B 0.42398(19) 0.14022(15) -0.06881(10) 0.0432(5) Uani d . . . 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A O2A . 1.447(4) ?
B1A O1A . 1.531(4) ?
B1A C21A . 1.645(4) ?
B1A C31A . 1.645(5) ?
N1A C41A . 1.449(4) ?
N1A O2A . 1.463(3) ?
N1A C2A . 1.496(4) ?
O1A P1A . 1.536(2) ?
P1A C1A . 1.815(4) ?
P1A C11A . 1.849(3) ?
P1A C15A . 1.862(3) ?
C1A C2A . 1.549(5) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A C5C . 1.512(12) ?
C2A C3C . 1.528(12) ?
C2A C3A . 1.538(9) ?
C2A C5A . 1.556(9) ?
C3A C4A . 1.343(18) ?
C3A H3A . 0.95 ?
C4A H4A1 . 0.95 ?
C4A H4A2 . 0.95 ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C5A H5A3 . 0.98 ?
C3C C4C . 1.327(18) ?
C3C H3C . 0.95 ?
C4C H4C1 . 0.95 ?
C4C H4C2 . 0.95 ?
C5C H5C1 . 0.98 ?
C5C H5C2 . 0.98 ?
C5C H5C3 . 0.98 ?
C11A C14A . 1.520(5) ?
C11A C13A . 1.541(4) ?
C11A C12A . 1.541(4) ?
C12A H12A . 0.98 ?
C12A H12B . 0.98 ?
C12A H12C . 0.98 ?
C13A H13A . 0.98 ?
C13A H13B . 0.98 ?
C13A H13C . 0.98 ?
C14A H14A . 0.98 ?
C14A H14B . 0.98 ?
C14A H14C . 0.98 ?
C15A C17A . 1.541(5) ?
C15A C16A . 1.541(5) ?
C15A C18A . 1.543(5) ?
C16A H16A . 0.98 ?
C16A H16B . 0.98 ?
C16A H16C . 0.98 ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C21A C22A . 1.392(4) ?
C21A C26A . 1.392(5) ?
C22A F22A . 1.353(4) ?
C22A C23A . 1.377(4) ?
C23A F23A . 1.351(4) ?
C23A C24A . 1.369(5) ?
C24A F24A . 1.345(3) ?
C24A C25A . 1.378(5) ?
C25A F25A . 1.345(4) ?
C25A C26A . 1.383(4) ?
C26A F26A . 1.356(4) ?
C31A C32A . 1.384(5) ?
C31A C36A . 1.395(5) ?
C32A F32A . 1.353(4) ?
C32A C33A . 1.383(5) ?
C33A F33A . 1.348(4) ?
C33A C34A . 1.368(6) ?
C34A F34A . 1.353(4) ?
C34A C35A . 1.371(6) ?
C35A F35A . 1.353(4) ?
C35A C36A . 1.376(5) ?
C36A F36A . 1.349(4) ?
C41A C46A . 1.380(5) ?
C41A C42A . 1.396(4) ?
C42A C43A . 1.383(5) ?
C42A H42A . 0.95 ?
C43A C44A . 1.386(5) ?
C43A H43A . 0.95 ?
C44A C45A . 1.381(5) ?
C44A H44A . 0.95 ?
C45A C46A . 1.388(5) ?
C45A H45A . 0.95 ?
C46A H46A . 0.95 ?
B1B O2B . 1.444(5) ?
B1B O1B . 1.521(5) ?
B1B C21B . 1.646(5) ?
B1B C31B . 1.657(5) ?
N1B C41B . 1.439(4) ?
N1B O2B . 1.463(3) ?
N1B C2B . 1.505(4) ?
O1B P1B . 1.535(2) ?
P1B C1B . 1.815(4) ?
P1B C11B . 1.850(4) ?
P1B C15B . 1.862(4) ?
C1B C2B . 1.554(5) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B C3D . 1.522(11) ?
C2B C5D . 1.526(11) ?
C2B C3B . 1.539(10) ?
C2B C5B . 1.557(10) ?
C3B C4B . 1.219(18) ?
C3B H3B . 0.95 ?
C4B H4B1 . 0.95 ?
C4B H4B2 . 0.95 ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C5B H5B3 . 0.98 ?
C3D C4D . 1.220(18) ?
C3D H3D . 0.95 ?
C4D H4D1 . 0.95 ?
C4D H4D2 . 0.95 ?
C5D H5D1 . 0.98 ?
C5D H5D2 . 0.98 ?
C5D H5D3 . 0.98 ?
C11B C14B . 1.529(6) ?
C11B C13B . 1.536(5) ?
C11B C12B . 1.546(5) ?
C12B H12D . 0.98 ?
C12B H12E . 0.98 ?
C12B H12F . 0.98 ?
C13B H13D . 0.98 ?
C13B H13E . 0.98 ?
C13B H13F . 0.98 ?
C14B H14D . 0.98 ?
C14B H14E . 0.98 ?
C14B H14F . 0.98 ?
C15B C16B . 1.534(5) ?
C15B C17B . 1.536(5) ?
C15B C18B . 1.540(5) ?
C16B H16D . 0.98 ?
C16B H16E . 0.98 ?
C16B H16F . 0.98 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C21B C26B . 1.377(5) ?
C21B C22B . 1.391(5) ?
C22B F22B . 1.347(4) ?
C22B C23B . 1.377(5) ?
C23B F23B . 1.351(4) ?
C23B C24B . 1.367(5) ?
C24B F24B . 1.356(4) ?
C24B C25B . 1.371(5) ?
C25B F25B . 1.357(4) ?
C25B C26B . 1.385(5) ?
C26B F26B . 1.353(4) ?
C31B C32B . 1.380(5) ?
C31B C36B . 1.390(5) ?
C32B F32B . 1.358(4) ?
C32B C33B . 1.389(4) ?
C33B F33B . 1.340(4) ?
C33B C34B . 1.373(5) ?
C34B F34B . 1.351(4) ?
C34B C35B . 1.369(5) ?
C35B F35B . 1.342(4) ?
C35B C36B . 1.388(5) ?
C36B F36B . 1.349(4) ?
C41B C42B . 1.388(4) ?
C41B C46B . 1.392(5) ?
C42B C43B . 1.389(5) ?
C42B H42B . 0.95 ?
C43B C44B . 1.384(5) ?
C43B H43B . 0.95 ?
C44B C45B . 1.380(5) ?
C44B H44B . 0.95 ?
C45B C46B . 1.389(5) ?
C45B H45B . 0.95 ?
C46B H46B . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2A B1A O1A . . 109.3(3) ?
O2A B1A C21A . . 107.2(3) ?
O1A B1A C21A . . 107.3(2) ?
O2A B1A C31A . . 113.6(3) ?
O1A B1A C31A . . 108.5(3) ?
C21A B1A C31A . . 110.7(2) ?
C41A N1A O2A . . 108.1(2) ?
C41A N1A C2A . . 115.9(2) ?
O2A N1A C2A . . 104.6(2) ?
B1A O1A P1A . . 132.6(2) ?
B1A O2A N1A . . 109.7(2) ?
O1A P1A C1A . . 113.11(14) ?
O1A P1A C11A . . 108.44(13) ?
C1A P1A C11A . . 111.75(16) ?
O1A P1A C15A . . 105.74(14) ?
C1A P1A C15A . . 103.94(16) ?
C11A P1A C15A . . 113.77(16) ?
C2A C1A P1A . . 121.9(2) ?
C2A C1A H101 . . 106.9 ?
P1A C1A H101 . . 106.9 ?
C2A C1A H102 . . 106.9 ?
P1A C1A H102 . . 106.9 ?
H101 C1A H102 . . 106.7 ?
N1A C2A C5C . . 112.3(12) ?
N1A C2A C3C . . 112.9(9) ?
C5C C2A C3C . . 113.5(12) ?
N1A C2A C3A . . 105.7(9) ?
N1A C2A C1A . . 106.2(3) ?
C5C C2A C1A . . 112.1(12) ?
C3C C2A C1A . . 98.7(8) ?
C3A C2A C1A . . 114.7(8) ?
N1A C2A C5A . . 114.2(6) ?
C3A C2A C5A . . 105.3(8) ?
C1A C2A C5A . . 110.9(6) ?
C4A C3A C2A . . 125.5(15) ?
C4A C3A H3A . . 117.3 ?
C2A C3A H3A . . 117.3 ?
C3A C4A H4A1 . . 120.0 ?
C3A C4A H4A2 . . 120.0 ?
H4A1 C4A H4A2 . . 120.0 ?
C2A C5A H5A1 . . 109.5 ?
C2A C5A H5A2 . . 109.5 ?
H5A1 C5A H5A2 . . 109.5 ?
C2A C5A H5A3 . . 109.5 ?
H5A1 C5A H5A3 . . 109.5 ?
H5A2 C5A H5A3 . . 109.5 ?
C4C C3C C2A . . 124.3(14) ?
C4C C3C H3C . . 117.9 ?
C2A C3C H3C . . 117.9 ?
C3C C4C H4C1 . . 120.0 ?
C3C C4C H4C2 . . 120.0 ?
H4C1 C4C H4C2 . . 120.0 ?
C2A C5C H5C1 . . 109.5 ?
C2A C5C H5C2 . . 109.5 ?
H5C1 C5C H5C2 . . 109.5 ?
C2A C5C H5C3 . . 109.5 ?
H5C1 C5C H5C3 . . 109.5 ?
H5C2 C5C H5C3 . . 109.5 ?
C14A C11A C13A . . 109.4(3) ?
C14A C11A C12A . . 108.0(3) ?
C13A C11A C12A . . 108.2(3) ?
C14A C11A P1A . . 111.2(2) ?
C13A C11A P1A . . 111.5(2) ?
C12A C11A P1A . . 108.4(2) ?
C11A C12A H12A . . 109.5 ?
C11A C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C11A C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11A C13A H13A . . 109.5 ?
C11A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C11A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C11A C14A H14A . . 109.5 ?
C11A C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
C11A C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C17A C15A C16A . . 110.3(3) ?
C17A C15A C18A . . 107.2(3) ?
C16A C15A C18A . . 108.8(3) ?
C17A C15A P1A . . 109.7(2) ?
C16A C15A P1A . . 112.4(2) ?
C18A C15A P1A . . 108.2(3) ?
C15A C16A H16A . . 109.5 ?
C15A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C15A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C15A C17A H17A . . 109.5 ?
C15A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C15A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C15A C18A H18A . . 109.5 ?
C15A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C15A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C22A C21A C26A . . 113.2(3) ?
C22A C21A B1A . . 126.3(3) ?
C26A C21A B1A . . 120.5(3) ?
F22A C22A C23A . . 115.3(3) ?
F22A C22A C21A . . 121.0(3) ?
C23A C22A C21A . . 123.7(3) ?
F23A C23A C24A . . 119.1(3) ?
F23A C23A C22A . . 120.4(3) ?
C24A C23A C22A . . 120.5(3) ?
F24A C24A C23A . . 120.9(3) ?
F24A C24A C25A . . 120.3(3) ?
C23A C24A C25A . . 118.8(3) ?
F25A C25A C24A . . 120.2(3) ?
F25A C25A C26A . . 120.9(3) ?
C24A C25A C26A . . 118.9(3) ?
F26A C26A C25A . . 116.0(3) ?
F26A C26A C21A . . 119.3(3) ?
C25A C26A C21A . . 124.7(3) ?
C32A C31A C36A . . 114.2(3) ?
C32A C31A B1A . . 127.8(3) ?
C36A C31A B1A . . 118.0(3) ?
F32A C32A C33A . . 115.2(3) ?
F32A C32A C31A . . 121.4(3) ?
C33A C32A C31A . . 123.5(3) ?
F33A C33A C34A . . 120.0(3) ?
F33A C33A C32A . . 120.5(3) ?
C34A C33A C32A . . 119.5(3) ?
F34A C34A C33A . . 120.0(4) ?
F34A C34A C35A . . 120.1(4) ?
C33A C34A C35A . . 119.8(3) ?
F35A C35A C34A . . 120.1(3) ?
F35A C35A C36A . . 120.8(3) ?
C34A C35A C36A . . 119.1(3) ?
F36A C36A C35A . . 116.5(3) ?
F36A C36A C31A . . 119.7(3) ?
C35A C36A C31A . . 123.8(3) ?
C46A C41A C42A . . 119.2(3) ?
C46A C41A N1A . . 124.3(3) ?
C42A C41A N1A . . 116.5(3) ?
C43A C42A C41A . . 120.0(3) ?
C43A C42A H42A . . 120.0 ?
C41A C42A H42A . . 120.0 ?
C42A C43A C44A . . 120.5(3) ?
C42A C43A H43A . . 119.7 ?
C44A C43A H43A . . 119.7 ?
C45A C44A C43A . . 119.5(3) ?
C45A C44A H44A . . 120.2 ?
C43A C44A H44A . . 120.2 ?
C44A C45A C46A . . 120.1(3) ?
C44A C45A H45A . . 120.0 ?
C46A C45A H45A . . 120.0 ?
C41A C46A C45A . . 120.7(3) ?
C41A C46A H46A . . 119.6 ?
C45A C46A H46A . . 119.6 ?
O2B B1B O1B . . 110.2(3) ?
O2B B1B C21B . . 113.8(3) ?
O1B B1B C21B . . 108.3(3) ?
O2B B1B C31B . . 105.9(3) ?
O1B B1B C31B . . 109.5(3) ?
C21B B1B C31B . . 109.1(3) ?
C41B N1B O2B . . 107.8(2) ?
C41B N1B C2B . . 115.6(3) ?
O2B N1B C2B . . 103.4(2) ?
B1B O1B P1B . . 132.2(2) ?
B1B O2B N1B . . 110.8(2) ?
O1B P1B C1B . . 112.53(16) ?
O1B P1B C11B . . 109.42(15) ?
C1B P1B C11B . . 111.38(17) ?
O1B P1B C15B . . 104.61(14) ?
C1B P1B C15B . . 105.04(17) ?
C11B P1B C15B . . 113.67(18) ?
C2B C1B P1B . . 122.1(2) ?
C2B C1B H111 . . 106.8 ?
P1B C1B H111 . . 106.8 ?
C2B C1B H112 . . 106.8 ?
P1B C1B H112 . . 106.8 ?
H111 C1B H112 . . 106.7 ?
N1B C2B C3D . . 118.7(8) ?
N1B C2B C5D . . 104.6(10) ?
C3D C2B C5D . . 114.3(11) ?
N1B C2B C3B . . 113.3(8) ?
N1B C2B C1B . . 106.3(3) ?
C3D C2B C1B . . 100.6(8) ?
C5D C2B C1B . . 112.2(11) ?
C3B C2B C1B . . 113.6(9) ?
N1B C2B C5B . . 107.6(6) ?
C3B C2B C5B . . 105.4(8) ?
C1B C2B C5B . . 110.6(6) ?
C4B C3B C2B . . 128.4(14) ?
C4B C3B H3B . . 115.8 ?
C2B C3B H3B . . 115.8 ?
C3B C4B H4B1 . . 120.0 ?
C3B C4B H4B2 . . 120.0 ?
H4B1 C4B H4B2 . . 120.0 ?
C2B C5B H5B1 . . 109.5 ?
C2B C5B H5B2 . . 109.5 ?
H5B1 C5B H5B2 . . 109.5 ?
C2B C5B H5B3 . . 109.5 ?
H5B1 C5B H5B3 . . 109.5 ?
H5B2 C5B H5B3 . . 109.5 ?
C4D C3D C2B . . 126.9(15) ?
C4D C3D H3D . . 116.6 ?
C2B C3D H3D . . 116.6 ?
C3D C4D H4D1 . . 120.0 ?
C3D C4D H4D2 . . 120.0 ?
H4D1 C4D H4D2 . . 120.0 ?
C2B C5D H5D1 . . 109.5 ?
C2B C5D H5D2 . . 109.5 ?
H5D1 C5D H5D2 . . 109.5 ?
C2B C5D H5D3 . . 109.5 ?
H5D1 C5D H5D3 . . 109.5 ?
H5D2 C5D H5D3 . . 109.5 ?
C14B C11B C13B . . 109.4(3) ?
C14B C11B C12B . . 108.2(3) ?
C13B C11B C12B . . 108.2(3) ?
C14B C11B P1B . . 111.4(2) ?
C13B C11B P1B . . 111.1(3) ?
C12B C11B P1B . . 108.5(3) ?
C11B C12B H12D . . 109.5 ?
C11B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C11B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
C11B C13B H13D . . 109.5 ?
C11B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
C11B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
C11B C14B H14D . . 109.5 ?
C11B C14B H14E . . 109.5 ?
H14D C14B H14E . . 109.5 ?
C11B C14B H14F . . 109.5 ?
H14D C14B H14F . . 109.5 ?
H14E C14B H14F . . 109.5 ?
C16B C15B C17B . . 110.8(3) ?
C16B C15B C18B . . 109.1(3) ?
C17B C15B C18B . . 107.1(3) ?
C16B C15B P1B . . 112.2(2) ?
C17B C15B P1B . . 109.8(3) ?
C18B C15B P1B . . 107.6(3) ?
C15B C16B H16D . . 109.5 ?
C15B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C15B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C15B C17B H17D . . 109.5 ?
C15B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C15B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
C15B C18B H18D . . 109.5 ?
C15B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C15B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C26B C21B C22B . . 114.3(3) ?
C26B C21B B1B . . 128.0(3) ?
C22B C21B B1B . . 117.6(3) ?
F22B C22B C23B . . 116.3(3) ?
F22B C22B C21B . . 119.8(3) ?
C23B C22B C21B . . 124.0(3) ?
F23B C23B C24B . . 120.0(3) ?
F23B C23B C22B . . 120.9(3) ?
C24B C23B C22B . . 119.0(3) ?
F24B C24B C23B . . 120.3(3) ?
F24B C24B C25B . . 119.9(3) ?
C23B C24B C25B . . 119.7(3) ?
F25B C25B C24B . . 119.6(3) ?
F25B C25B C26B . . 120.9(3) ?
C24B C25B C26B . . 119.6(3) ?
F26B C26B C21B . . 122.0(3) ?
F26B C26B C25B . . 114.7(3) ?
C21B C26B C25B . . 123.3(3) ?
C32B C31B C36B . . 114.0(3) ?
C32B C31B B1B . . 126.5(3) ?
C36B C31B B1B . . 119.4(3) ?
F32B C32B C31B . . 121.7(3) ?
F32B C32B C33B . . 114.1(3) ?
C31B C32B C33B . . 124.2(3) ?
F33B C33B C34B . . 120.1(3) ?
F33B C33B C32B . . 120.9(3) ?
C34B C33B C32B . . 119.0(3) ?
F34B C34B C35B . . 120.1(3) ?
F34B C34B C33B . . 120.0(3) ?
C35B C34B C33B . . 119.9(3) ?
F35B C35B C34B . . 120.3(3) ?
F35B C35B C36B . . 120.6(3) ?
C34B C35B C36B . . 119.1(3) ?
F36B C36B C35B . . 116.3(3) ?
F36B C36B C31B . . 119.8(3) ?
C35B C36B C31B . . 123.9(3) ?
C42B C41B C46B . . 118.8(3) ?
C42B C41B N1B . . 117.3(3) ?
C46B C41B N1B . . 123.7(3) ?
C41B C42B C43B . . 120.7(3) ?
C41B C42B H42B . . 119.7 ?
C43B C42B H42B . . 119.7 ?
C44B C43B C42B . . 120.1(3) ?
C44B C43B H43B . . 119.9 ?
C42B C43B H43B . . 119.9 ?
C45B C44B C43B . . 119.4(4) ?
C45B C44B H44B . . 120.3 ?
C43B C44B H44B . . 120.3 ?
C44B C45B C46B . . 120.7(3) ?
C44B C45B H45B . . 119.7 ?
C46B C45B H45B . . 119.7 ?
C45B C46B C41B . . 120.1(3) ?
C45B C46B H46B . . 119.9 ?
C41B C46B H46B . . 119.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2A B1A O1A P1A . . . . 7.7(4) ?
C21A B1A O1A P1A . . . . -108.3(3) ?
C31A B1A O1A P1A . . . . 132.0(2) ?
O1A B1A O2A N1A . . . . 57.8(3) ?
C21A B1A O2A N1A . . . . 173.9(2) ?
C31A B1A O2A N1A . . . . -63.5(3) ?
C41A N1A O2A B1A . . . . 110.4(3) ?
C2A N1A O2A B1A . . . . -125.6(3) ?
B1A O1A P1A C1A . . . . -0.5(3) ?
B1A O1A P1A C11A . . . . -125.1(3) ?
B1A O1A P1A C15A . . . . 112.6(3) ?
O1A P1A C1A C2A . . . . -49.9(3) ?
C11A P1A C1A C2A . . . . 72.8(3) ?
C15A P1A C1A C2A . . . . -164.1(3) ?
C41A N1A C2A C5C . . . . -58.5(13) ?
O2A N1A C2A C5C . . . . -177.3(12) ?
C41A N1A C2A C3C . . . . 71.4(8) ?
O2A N1A C2A C3C . . . . -47.4(8) ?
C41A N1A C2A C3A . . . . -59.2(8) ?
O2A N1A C2A C3A . . . . -178.0(8) ?
C41A N1A C2A C1A . . . . 178.6(2) ?
O2A N1A C2A C1A . . . . 59.7(3) ?
C41A N1A C2A C5A . . . . 56.0(6) ?
O2A N1A C2A C5A . . . . -62.8(6) ?
P1A C1A C2A N1A . . . . 25.2(3) ?
P1A C1A C2A C5C . . . . -97.9(13) ?
P1A C1A C2A C3C . . . . 142.3(9) ?
P1A C1A C2A C3A . . . . -91.2(9) ?
P1A C1A C2A C5A . . . . 149.8(6) ?
N1A C2A C3A C4A . . . . -158.3(14) ?
C1A C2A C3A C4A . . . . -41.7(19) ?
C5A C2A C3A C4A . . . . 80.5(17) ?
N1A C2A C3C C4C . . . . -145.1(15) ?
C5C C2A C3C C4C . . . . -16.(2) ?
C1A C2A C3C C4C . . . . 103.0(17) ?
O1A P1A C11A C14A . . . . -67.7(3) ?
C1A P1A C11A C14A . . . . 167.0(2) ?
C15A P1A C11A C14A . . . . 49.7(3) ?
O1A P1A C11A C13A . . . . 170.0(2) ?
C1A P1A C11A C13A . . . . 44.6(3) ?
C15A P1A C11A C13A . . . . -72.7(3) ?
O1A P1A C11A C12A . . . . 50.9(3) ?
C1A P1A C11A C12A . . . . -74.5(3) ?
C15A P1A C11A C12A . . . . 168.2(2) ?
O1A P1A C15A C17A . . . . 46.7(3) ?
C1A P1A C15A C17A . . . . 166.0(2) ?
C11A P1A C15A C17A . . . . -72.2(3) ?
O1A P1A C15A C16A . . . . 169.8(3) ?
C1A P1A C15A C16A . . . . -70.9(3) ?
C11A P1A C15A C16A . . . . 50.9(3) ?
O1A P1A C15A C18A . . . . -70.0(3) ?
C1A P1A C15A C18A . . . . 49.3(3) ?
C11A P1A C15A C18A . . . . 171.1(2) ?
O2A B1A C21A C22A . . . . 14.6(4) ?
O1A B1A C21A C22A . . . . 131.9(3) ?
C31A B1A C21A C22A . . . . -109.8(3) ?
O2A B1A C21A C26A . . . . -162.6(3) ?
O1A B1A C21A C26A . . . . -45.3(4) ?
C31A B1A C21A C26A . . . . 73.0(4) ?
C26A C21A C22A F22A . . . . -178.6(3) ?
B1A C21A C22A F22A . . . . 4.1(4) ?
C26A C21A C22A C23A . . . . 2.6(4) ?
B1A C21A C22A C23A . . . . -174.7(3) ?
F22A C22A C23A F23A . . . . 1.3(4) ?
C21A C22A C23A F23A . . . . -179.9(3) ?
F22A C22A C23A C24A . . . . -177.5(3) ?
C21A C22A C23A C24A . . . . 1.4(5) ?
F23A C23A C24A F24A . . . . -1.2(4) ?
C22A C23A C24A F24A . . . . 177.5(3) ?
F23A C23A C24A C25A . . . . 178.2(3) ?
C22A C23A C24A C25A . . . . -3.1(5) ?
F24A C24A C25A F25A . . . . 0.7(5) ?
C23A C24A C25A F25A . . . . -178.6(3) ?
F24A C24A C25A C26A . . . . -180.0(3) ?
C23A C24A C25A C26A . . . . 0.7(5) ?
F25A C25A C26A F26A . . . . 1.9(4) ?
C24A C25A C26A F26A . . . . -177.4(3) ?
F25A C25A C26A C21A . . . . -176.9(3) ?
C24A C25A C26A C21A . . . . 3.8(5) ?
C22A C21A C26A F26A . . . . 176.0(3) ?
B1A C21A C26A F26A . . . . -6.5(4) ?
C22A C21A C26A C25A . . . . -5.3(4) ?
B1A C21A C26A C25A . . . . 172.3(3) ?
O2A B1A C31A C32A . . . . 131.9(3) ?
O1A B1A C31A C32A . . . . 10.1(4) ?
C21A B1A C31A C32A . . . . -107.4(4) ?
O2A B1A C31A C36A . . . . -46.9(4) ?
O1A B1A C31A C36A . . . . -168.6(3) ?
C21A B1A C31A C36A . . . . 73.9(4) ?
C36A C31A C32A F32A . . . . -175.7(3) ?
B1A C31A C32A F32A . . . . 5.5(5) ?
C36A C31A C32A C33A . . . . 3.7(5) ?
B1A C31A C32A C33A . . . . -175.1(3) ?
F32A C32A C33A F33A . . . . -3.2(5) ?
C31A C32A C33A F33A . . . . 177.4(3) ?
F32A C32A C33A C34A . . . . 177.5(3) ?
C31A C32A C33A C34A . . . . -1.9(5) ?
F33A C33A C34A F34A . . . . -0.2(5) ?
C32A C33A C34A F34A . . . . 179.1(3) ?
F33A C33A C34A C35A . . . . 179.6(3) ?
C32A C33A C34A C35A . . . . -1.2(5) ?
F34A C34A C35A F35A . . . . 1.3(5) ?
C33A C34A C35A F35A . . . . -178.4(3) ?
F34A C34A C35A C36A . . . . -178.1(3) ?
C33A C34A C35A C36A . . . . 2.1(5) ?
F35A C35A C36A F36A . . . . 1.3(5) ?
C34A C35A C36A F36A . . . . -179.2(3) ?
F35A C35A C36A C31A . . . . -179.6(3) ?
C34A C35A C36A C31A . . . . -0.1(5) ?
C32A C31A C36A F36A . . . . 176.4(3) ?
B1A C31A C36A F36A . . . . -4.7(4) ?
C32A C31A C36A C35A . . . . -2.7(5) ?
B1A C31A C36A C35A . . . . 176.2(3) ?
O2A N1A C41A C46A . . . . 46.1(4) ?
C2A N1A C41A C46A . . . . -70.8(4) ?
O2A N1A C41A C42A . . . . -131.5(3) ?
C2A N1A C41A C42A . . . . 111.6(3) ?
C46A C41A C42A C43A . . . . 1.0(5) ?
N1A C41A C42A C43A . . . . 178.7(3) ?
C41A C42A C43A C44A . . . . -0.3(5) ?
C42A C43A C44A C45A . . . . -0.2(5) ?
C43A C44A C45A C46A . . . . 0.1(5) ?
C42A C41A C46A C45A . . . . -1.1(5) ?
N1A C41A C46A C45A . . . . -178.6(3) ?
C44A C45A C46A C41A . . . . 0.6(5) ?
O2B B1B O1B P1B . . . . -7.7(4) ?
C21B B1B O1B P1B . . . . -132.8(3) ?
C31B B1B O1B P1B . . . . 108.4(3) ?
O1B B1B O2B N1B . . . . -57.4(3) ?
C21B B1B O2B N1B . . . . 64.5(3) ?
C31B B1B O2B N1B . . . . -175.7(2) ?
C41B N1B O2B B1B . . . . -112.7(3) ?
C2B N1B O2B B1B . . . . 124.5(3) ?
B1B O1B P1B C1B . . . . -1.5(3) ?
B1B O1B P1B C11B . . . . 122.9(3) ?
B1B O1B P1B C15B . . . . -115.0(3) ?
O1B P1B C1B C2B . . . . 52.0(3) ?
C11B P1B C1B C2B . . . . -71.3(3) ?
C15B P1B C1B C2B . . . . 165.2(3) ?
C41B N1B C2B C3D . . . . -64.8(10) ?
O2B N1B C2B C3D . . . . 52.8(10) ?
C41B N1B C2B C5D . . . . 64.0(11) ?
O2B N1B C2B C5D . . . . -178.4(11) ?
C41B N1B C2B C3B . . . . 57.5(9) ?
O2B N1B C2B C3B . . . . 175.1(9) ?
C41B N1B C2B C1B . . . . -177.0(3) ?
O2B N1B C2B C1B . . . . -59.5(3) ?
C41B N1B C2B C5B . . . . -58.5(6) ?
O2B N1B C2B C5B . . . . 59.0(6) ?
P1B C1B C2B N1B . . . . -25.4(4) ?
P1B C1B C2B C3D . . . . -149.7(8) ?
P1B C1B C2B C5D . . . . 88.4(11) ?
P1B C1B C2B C3B . . . . 99.9(8) ?
P1B C1B C2B C5B . . . . -141.9(6) ?
N1B C2B C3B C4B . . . . 172.9(15) ?
C1B C2B C3B C4B . . . . 51.(2) ?
C5B C2B C3B C4B . . . . -70.(2) ?
N1B C2B C3D C4D . . . . 141.8(15) ?
C5D C2B C3D C4D . . . . 18.(2) ?
C1B C2B C3D C4D . . . . -102.9(18) ?
O1B P1B C11B C14B . . . . 69.8(3) ?
C1B P1B C11B C14B . . . . -165.2(3) ?
C15B P1B C11B C14B . . . . -46.7(3) ?
O1B P1B C11B C13B . . . . -168.0(3) ?
C1B P1B C11B C13B . . . . -42.9(3) ?
C15B P1B C11B C13B . . . . 75.5(3) ?
O1B P1B C11B C12B . . . . -49.3(3) ?
C1B P1B C11B C12B . . . . 75.8(3) ?
C15B P1B C11B C12B . . . . -165.8(3) ?
O1B P1B C15B C16B . . . . -169.7(3) ?
C1B P1B C15B C16B . . . . 71.6(3) ?
C11B P1B C15B C16B . . . . -50.4(4) ?
O1B P1B C15B C17B . . . . -46.0(3) ?
C1B P1B C15B C17B . . . . -164.7(3) ?
C11B P1B C15B C17B . . . . 73.3(3) ?
O1B P1B C15B C18B . . . . 70.3(3) ?
C1B P1B C15B C18B . . . . -48.4(3) ?
C11B P1B C15B C18B . . . . -170.4(2) ?
O2B B1B C21B C26B . . . . -129.3(3) ?
O1B B1B C21B C26B . . . . -6.4(4) ?
C31B B1B C21B C26B . . . . 112.8(4) ?
O2B B1B C21B C22B . . . . 49.3(4) ?
O1B B1B C21B C22B . . . . 172.2(3) ?
C31B B1B C21B C22B . . . . -68.7(4) ?
C26B C21B C22B F22B . . . . -175.0(3) ?
B1B C21B C22B F22B . . . . 6.2(4) ?
C26B C21B C22B C23B . . . . 3.9(5) ?
B1B C21B C22B C23B . . . . -174.8(3) ?
F22B C22B C23B F23B . . . . -1.5(4) ?
C21B C22B C23B F23B . . . . 179.5(3) ?
F22B C22B C23B C24B . . . . 178.3(3) ?
C21B C22B C23B C24B . . . . -0.8(5) ?
F23B C23B C24B F24B . . . . -0.5(5) ?
C22B C23B C24B F24B . . . . 179.8(3) ?
F23B C23B C24B C25B . . . . 177.2(3) ?
C22B C23B C24B C25B . . . . -2.6(5) ?
F24B C24B C25B F25B . . . . 0.0(5) ?
C23B C24B C25B F25B . . . . -177.6(3) ?
F24B C24B C25B C26B . . . . -179.9(3) ?
C23B C24B C25B C26B . . . . 2.5(5) ?
C22B C21B C26B F26B . . . . 174.4(3) ?
B1B C21B C26B F26B . . . . -7.0(5) ?
C22B C21B C26B C25B . . . . -4.0(5) ?
B1B C21B C26B C25B . . . . 174.6(3) ?
F25B C25B C26B F26B . . . . 2.6(5) ?
C24B C25B C26B F26B . . . . -177.5(3) ?
F25B C25B C26B C21B . . . . -178.9(3) ?
C24B C25B C26B C21B . . . . 1.0(5) ?
O2B B1B C31B C32B . . . . -9.4(5) ?
O1B B1B C31B C32B . . . . -128.2(4) ?
C21B B1B C31B C32B . . . . 113.5(4) ?
O2B B1B C31B C36B . . . . 173.9(3) ?
O1B B1B C31B C36B . . . . 55.1(4) ?
C21B B1B C31B C36B . . . . -63.3(4) ?
C36B C31B C32B F32B . . . . -179.7(3) ?
B1B C31B C32B F32B . . . . 3.4(5) ?
C36B C31B C32B C33B . . . . -0.5(5) ?
B1B C31B C32B C33B . . . . -177.4(3) ?
F32B C32B C33B F33B . . . . 0.4(5) ?
C31B C32B C33B F33B . . . . -178.8(3) ?
F32B C32B C33B C34B . . . . 179.3(3) ?
C31B C32B C33B C34B . . . . 0.0(5) ?
F33B C33B C34B F34B . . . . -0.1(5) ?
C32B C33B C34B F34B . . . . -179.0(3) ?
F33B C33B C34B C35B . . . . 179.3(3) ?
C32B C33B C34B C35B . . . . 0.5(5) ?
F34B C34B C35B F35B . . . . -1.2(5) ?
C33B C34B C35B F35B . . . . 179.4(3) ?
F34B C34B C35B C36B . . . . 179.0(3) ?
C33B C34B C35B C36B . . . . -0.4(5) ?
F35B C35B C36B F36B . . . . -0.2(5) ?
C34B C35B C36B F36B . . . . 179.6(3) ?
F35B C35B C36B C31B . . . . -179.9(3) ?
C34B C35B C36B C31B . . . . -0.1(5) ?
C32B C31B C36B F36B . . . . -179.1(3) ?
B1B C31B C36B F36B . . . . -2.0(5) ?
C32B C31B C36B C35B . . . . 0.5(5) ?
B1B C31B C36B C35B . . . . 177.7(3) ?
O2B N1B C41B C42B . . . . 146.2(3) ?
C2B N1B C41B C42B . . . . -98.7(3) ?
O2B N1B C41B C46B . . . . -29.7(4) ?
C2B N1B C41B C46B . . . . 85.4(4) ?
C46B C41B C42B C43B . . . . -3.2(5) ?
N1B C41B C42B C43B . . . . -179.3(3) ?
C41B C42B C43B C44B . . . . 2.9(5) ?
C42B C43B C44B C45B . . . . -0.7(6) ?
C43B C44B C45B C46B . . . . -1.2(5) ?
C44B C45B C46B C41B . . . . 0.9(5) ?
C42B C41B C46B C45B . . . . 1.3(5) ?
N1B C41B C46B C45B . . . . 177.1(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_erk8001
_audit_block_doi                 10.5517/ccdc.csd.cc1kpr88
_database_code_depnum_ccdc_archive 'CCDC 1450870'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT00857G 2016
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H37 B F10 N O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         831.51

_chemical_melting_point          ?

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

_cell_length_a                   14.2252(8)
_cell_length_b                   21.5455(12)
_cell_length_c                   15.6095(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.746(2)
_cell_angle_gamma                90
_cell_volume                     4412.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9649
_cell_measurement_theta_min      2.4464
_cell_measurement_theta_max      27.3640
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    0.139
_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            69696
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
The two substituents at C2 atom (methyl and ethylene groups) are 
disordered over two positions.  Several restraints (SADI, SAME, ISOR
and SIMU) were used in order to improve refinement stability.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.001 -0.004 781.0 93.3
_platon_squeeze_details          
;
Two badly disordered dichloromethane molecules were found in the 
asymmetrical unit and could not be satisfactorily refined. The program
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used
to remove mathematically the effect of the solvent. 
The quoted formula and derived parameters are not included the squeezed
solvent molecules. 
;

_reflns_number_total             7780
_reflns_number_gt                6088
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1695
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         7780
_refine_ls_number_parameters     559
_refine_ls_number_restraints     67
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+8.0690P] 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         0.570
_refine_diff_density_min         -0.347
_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'
N N 0.0061 0.0033 '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 V8.34A (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 0.70778(6) 0.44336(3) 0.80806(5) 0.01351(18) Uani d . . . 1.0 . .
B B1 0.6956(3) 0.56605(15) 0.7615(2) 0.0147(7) Uani d . . . 1.0 . .
N N1 0.75930(18) 0.50951(11) 0.66051(17) 0.0146(5) Uani d . . . 1.0 . .
O O1 0.77774(15) 0.55885(9) 0.72688(14) 0.0150(4) Uani d . . . 1.0 . .
O O2 0.64879(15) 0.50313(9) 0.76408(14) 0.0147(4) Uani d . . . 1.0 . .
C C1 0.8337(2) 0.44750(14) 0.8037(2) 0.0159(6) Uani d . . . 1.0 . .
H H1A 0.8727 0.4809 0.8461 0.019 Uiso calc U . R 1.0 . .
H H1B 0.8696 0.4079 0.8277 0.019 Uiso calc U . R 1.0 . .
C C2 0.8359(2) 0.45974(14) 0.7061(2) 0.0172(6) Uani d U . D 1.0 . .
C C3 0.9413(9) 0.4852(9) 0.721(2) 0.015(5) Uani d U P D 0.507(10) A 1
H H3 0.9544 0.5278 0.7366 0.018 Uiso calc U P R 0.507(10) A 1
C C4 1.0147(5) 0.4520(3) 0.7132(5) 0.029(2) Uani d U P D 0.507(10) A 1
H H4A 1.004 0.4092 0.6975 0.035 Uiso calc U P R 0.507(10) A 1
H H4B 1.0787 0.4706 0.7233 0.035 Uiso calc U P R 0.507(10) A 1
C C5 0.8062(16) 0.4032(9) 0.6434(18) 0.039(7) Uani d U P D 0.507(10) A 1
H H5A 0.8475 0.3676 0.6759 0.059 Uiso calc U P R 0.507(10) A 1
H H5B 0.8179 0.4115 0.5866 0.059 Uiso calc U P R 0.507(10) A 1
H H5C 0.7339 0.3939 0.6273 0.059 Uiso calc U P R 0.507(10) A 1
C C3A 0.8072(10) 0.4012(5) 0.6463(11) 0.006(4) Uani d U P D 0.493(10) A 2
H H3A 0.7365 0.3942 0.6122 0.007 Uiso calc U P R 0.493(10) A 2
C C4A 0.8700(7) 0.3596(4) 0.6373(6) 0.044(3) Uani d U P D 0.493(10) A 2
H H401 0.9414 0.3643 0.6699 0.053 Uiso calc U P R 0.493(10) A 2
H H402 0.844 0.3246 0.598 0.053 Uiso calc U P R 0.493(10) A 2
C C5A 0.9464(10) 0.4786(10) 0.726(2) 0.024(6) Uani d U P D 0.493(10) A 2
H H501 0.9928 0.4467 0.7644 0.037 Uiso calc U P R 0.493(10) A 2
H H502 0.9613 0.5184 0.7591 0.037 Uiso calc U P R 0.493(10) A 2
H H503 0.9558 0.4828 0.6673 0.037 Uiso calc U P R 0.493(10) A 2
C C6 0.7611(2) 0.53232(15) 0.5767(2) 0.0184(6) Uani d . . . 1.0 . .
H H6 0.7616 0.5026 0.532 0.022 Uiso calc U . R 1.0 . .
C C7 0.7622(2) 0.59182(15) 0.5546(2) 0.0190(7) Uani d . . . 1.0 . .
H H7 0.7657 0.6213 0.601 0.023 Uiso calc U . R 1.0 . .
C C11 0.6439(2) 0.37529(14) 0.7446(2) 0.0165(6) Uani d . . . 1.0 . .
C C12 0.5613(2) 0.37835(14) 0.6565(2) 0.0176(6) Uani d . . . 1.0 . .
C C13 0.5098(2) 0.32298(15) 0.6199(2) 0.0201(7) Uani d . . . 1.0 . .
H H13 0.4529 0.3244 0.5622 0.024 Uiso calc U . R 1.0 . .
C C14 0.5381(2) 0.26620(15) 0.6642(2) 0.0219(7) Uani d . . . 1.0 . .
C C15 0.6230(2) 0.26392(15) 0.7461(2) 0.0228(7) Uani d . . . 1.0 . .
H H15 0.6456 0.2248 0.7746 0.027 Uiso calc U . R 1.0 . .
C C16 0.6768(2) 0.31686(14) 0.7884(2) 0.0195(7) Uani d . . . 1.0 . .
C C17 0.5238(2) 0.43586(14) 0.5992(2) 0.0208(7) Uani d . . . 1.0 . .
H H17A 0.4842 0.4242 0.5345 0.031 Uiso calc U . R 1.0 . .
H H17B 0.5822 0.4613 0.6024 0.031 Uiso calc U . R 1.0 . .
H H17C 0.4806 0.4596 0.6233 0.031 Uiso calc U . R 1.0 . .
C C18 0.4785(3) 0.20826(16) 0.6222(3) 0.0343(9) Uani d . . . 1.0 . .
H H18A 0.5089 0.1878 0.5831 0.051 Uiso calc U . R 1.0 . .
H H18B 0.4077 0.2194 0.5843 0.051 Uiso calc U . R 1.0 . .
H H18C 0.48 0.18 0.6719 0.051 Uiso calc U . R 1.0 . .
C C19 0.7678(3) 0.30722(17) 0.8793(3) 0.0340(9) Uani d . . . 1.0 . .
H H19A 0.7552 0.3279 0.9298 0.051 Uiso calc U . R 1.0 . .
H H19B 0.8289 0.3249 0.8742 0.051 Uiso calc U . R 1.0 . .
H H19C 0.778 0.2627 0.8925 0.051 Uiso calc U . R 1.0 . .
C C21 0.7080(2) 0.43828(14) 0.9246(2) 0.0167(6) Uani d . . . 1.0 . .
C C22 0.6099(2) 0.43029(14) 0.9286(2) 0.0180(6) Uani d . . . 1.0 . .
C C23 0.6033(2) 0.42791(14) 1.0151(2) 0.0196(7) Uani d . . . 1.0 . .
H H23 0.5379 0.4227 1.0172 0.023 Uiso calc U . R 1.0 . .
C C24 0.6867(2) 0.43277(15) 1.0980(2) 0.0202(7) Uani d . . . 1.0 . .
C C25 0.7812(2) 0.44192(15) 1.0930(2) 0.0213(7) Uani d . . . 1.0 . .
H H25 0.8397 0.446 1.149 0.026 Uiso calc U . R 1.0 . .
C C26 0.7931(2) 0.44535(14) 1.0086(2) 0.0165(6) Uani d . . . 1.0 . .
C C27 0.5114(2) 0.42442(16) 0.8442(2) 0.0232(7) Uani d . . . 1.0 . .
H H27A 0.5034 0.3816 0.8213 0.035 Uiso calc U . R 1.0 . .
H H27B 0.5129 0.4526 0.7954 0.035 Uiso calc U . R 1.0 . .
H H27C 0.4539 0.4353 0.8611 0.035 Uiso calc U . R 1.0 . .
C C28 0.6765(3) 0.42826(19) 1.1897(2) 0.0312(8) Uani d . . . 1.0 . .
H H28A 0.6069 0.4394 1.182 0.047 Uiso calc U . R 1.0 . .
H H28B 0.7249 0.4567 1.234 0.047 Uiso calc U . R 1.0 . .
H H28C 0.6911 0.3857 1.2131 0.047 Uiso calc U . R 1.0 . .
C C29 0.9009(2) 0.45830(17) 1.0164(2) 0.0243(7) Uani d . . . 1.0 . .
H H29A 0.9475 0.4571 1.0819 0.036 Uiso calc U . R 1.0 . .
H H29B 0.9037 0.4994 0.9907 0.036 Uiso calc U . R 1.0 . .
H H29C 0.9212 0.4268 0.9816 0.036 Uiso calc U . R 1.0 . .
C C31 0.7488(2) 0.59462(13) 0.8677(2) 0.0148(6) Uani d . . . 1.0 . .
C C32 0.8441(2) 0.62220(14) 0.9075(2) 0.0186(6) Uani d . . . 1.0 . .
F F32 0.90393(13) 0.62920(9) 0.85873(13) 0.0253(4) Uani d . . . 1.0 . .
C C33 0.8836(2) 0.64466(15) 0.9972(2) 0.0223(7) Uani d . . . 1.0 . .
F F33 0.97763(14) 0.67134(10) 1.03202(15) 0.0353(5) Uani d . . . 1.0 . .
C C34 0.8292(2) 0.64001(16) 1.0535(2) 0.0232(7) Uani d . . . 1.0 . .
F F34 0.86820(16) 0.66138(11) 1.14086(14) 0.0389(5) Uani d . . . 1.0 . .
C C35 0.7336(2) 0.61382(15) 1.0171(2) 0.0208(7) Uani d . . . 1.0 . .
F F35 0.67843(15) 0.60922(9) 1.06999(13) 0.0286(5) Uani d . . . 1.0 . .
C C36 0.6956(2) 0.59267(13) 0.9264(2) 0.0159(6) Uani d . . . 1.0 . .
F F36 0.59943(13) 0.56931(8) 0.89434(12) 0.0189(4) Uani d . . . 1.0 . .
C C41 0.6045(2) 0.61356(14) 0.6979(2) 0.0163(6) Uani d . . . 1.0 . .
C C42 0.6332(2) 0.67201(14) 0.6769(2) 0.0200(7) Uani d . . . 1.0 . .
F F42 0.73276(14) 0.68775(8) 0.70996(13) 0.0227(4) Uani d . . . 1.0 . .
C C43 0.5650(3) 0.71596(15) 0.6248(2) 0.0262(7) Uani d . . . 1.0 . .
F F43 0.59845(17) 0.77125(9) 0.60614(15) 0.0377(5) Uani d . . . 1.0 . .
C C44 0.4624(3) 0.70410(17) 0.5902(2) 0.0283(8) Uani d . . . 1.0 . .
F F44 0.39519(17) 0.74671(11) 0.53887(15) 0.0437(6) Uani d . . . 1.0 . .
C C45 0.4295(2) 0.64803(17) 0.6111(2) 0.0251(7) Uani d . . . 1.0 . .
F F45 0.32835(14) 0.63608(11) 0.58053(14) 0.0359(5) Uani d . . . 1.0 . .
C C46 0.4998(2) 0.60480(15) 0.6644(2) 0.0189(7) Uani d . . . 1.0 . .
F F46 0.45940(13) 0.55236(9) 0.68381(13) 0.0240(4) Uani d . . . 1.0 . .
C C51 0.7584(2) 0.61648(15) 0.4658(2) 0.0214(7) Uani d . . . 1.0 . .
C C52 0.7750(3) 0.67933(16) 0.4593(2) 0.0291(8) Uani d . . . 1.0 . .
H H52 0.7848 0.7058 0.5107 0.035 Uiso calc U . R 1.0 . .
C C53 0.7775(3) 0.70421(17) 0.3772(3) 0.0381(9) Uani d . . . 1.0 . .
H H53 0.7893 0.7474 0.3738 0.046 Uiso calc U . R 1.0 . .
C C54 0.7633(3) 0.66705(18) 0.3014(3) 0.0345(9) Uani d . . . 1.0 . .
H H54 0.7666 0.684 0.2465 0.041 Uiso calc U . R 1.0 . .
C C55 0.7440(3) 0.60507(17) 0.3068(2) 0.0316(8) Uani d . . . 1.0 . .
H H55 0.733 0.5792 0.2545 0.038 Uiso calc U . R 1.0 . .
C C56 0.7404(3) 0.57944(17) 0.3872(2) 0.0281(8) Uani d . . . 1.0 . .
H H56 0.7255 0.5366 0.3888 0.034 Uiso calc U . R 1.0 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O2 . 1.545(2) ?
P1 C11 . 1.806(3) ?
P1 C21 . 1.821(3) ?
P1 C1 . 1.821(3) ?
B1 O1 . 1.473(4) ?
B1 O2 . 1.518(4) ?
B1 C41 . 1.649(4) ?
B1 C31 . 1.652(4) ?
N1 C6 . 1.407(4) ?
N1 O1 . 1.436(3) ?
N1 C2 . 1.498(4) ?
C1 C2 . 1.558(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C5 . 1.517(10) ?
C2 C3A . 1.527(8) ?
C2 C3 . 1.528(9) ?
C2 C5A . 1.535(9) ?
C3 C4 . 1.310(14) ?
C3 H3 . 0.95 ?
C4 H4A . 0.95 ?
C4 H4B . 0.95 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C3A C4A . 1.312(12) ?
C3A H3A . 0.95 ?
C4A H401 . 0.95 ?
C4A H402 . 0.95 ?
C5A H501 . 0.98 ?
C5A H502 . 0.98 ?
C5A H503 . 0.98 ?
C6 C7 . 1.329(5) ?
C6 H6 . 0.95 ?
C7 C51 . 1.465(4) ?
C7 H7 . 0.95 ?
C11 C16 . 1.423(4) ?
C11 C12 . 1.424(4) ?
C12 C13 . 1.401(4) ?
C12 C17 . 1.500(4) ?
C13 C14 . 1.386(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.380(5) ?
C14 C18 . 1.509(4) ?
C15 C16 . 1.390(4) ?
C15 H15 . 0.95 ?
C16 C19 . 1.521(5) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.407(4) ?
C21 C22 . 1.431(4) ?
C22 C23 . 1.390(4) ?
C22 C27 . 1.514(4) ?
C23 C24 . 1.381(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.391(4) ?
C24 C28 . 1.496(4) ?
C25 C26 . 1.392(4) ?
C25 H25 . 0.95 ?
C26 C29 . 1.517(4) ?
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 C32 . 1.388(4) ?
C31 C36 . 1.396(4) ?
C32 F32 . 1.352(4) ?
C32 C33 . 1.380(5) ?
C33 F33 . 1.362(4) ?
C33 C34 . 1.380(5) ?
C34 F34 . 1.340(4) ?
C34 C35 . 1.376(5) ?
C35 F35 . 1.344(4) ?
C35 C36 . 1.384(4) ?
C36 F36 . 1.358(3) ?
C41 C46 . 1.387(4) ?
C41 C42 . 1.401(4) ?
C42 F42 . 1.350(4) ?
C42 C43 . 1.375(5) ?
C43 F43 . 1.356(4) ?
C43 C44 . 1.369(5) ?
C44 F44 . 1.345(4) ?
C44 C45 . 1.379(5) ?
C45 F45 . 1.354(4) ?
C45 C46 . 1.384(5) ?
C46 F46 . 1.354(4) ?
C51 C52 . 1.385(5) ?
C51 C56 . 1.402(5) ?
C52 C53 . 1.402(5) ?
C52 H52 . 0.95 ?
C53 C54 . 1.377(5) ?
C53 H53 . 0.95 ?
C54 C55 . 1.372(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.390(5) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 P1 C11 . . 111.19(13) ?
O2 P1 C21 . . 106.54(13) ?
C11 P1 C21 . . 107.80(14) ?
O2 P1 C1 . . 108.40(13) ?
C11 P1 C1 . . 108.21(14) ?
C21 P1 C1 . . 114.73(14) ?
O1 B1 O2 . . 109.5(2) ?
O1 B1 C41 . . 113.3(2) ?
O2 B1 C41 . . 108.6(2) ?
O1 B1 C31 . . 106.7(2) ?
O2 B1 C31 . . 110.0(2) ?
C41 B1 C31 . . 108.7(2) ?
C6 N1 O1 . . 110.4(2) ?
C6 N1 C2 . . 114.9(2) ?
O1 N1 C2 . . 106.9(2) ?
N1 O1 B1 . . 113.1(2) ?
B1 O2 P1 . . 125.98(18) ?
C2 C1 P1 . . 115.9(2) ?
C2 C1 H1A . . 108.3 ?
P1 C1 H1A . . 108.3 ?
C2 C1 H1B . . 108.3 ?
P1 C1 H1B . . 108.3 ?
H1A C1 H1B . . 107.4 ?
N1 C2 C5 . . 107.4(10) ?
N1 C2 C3A . . 109.1(6) ?
N1 C2 C3 . . 107.8(10) ?
C5 C2 C3 . . 113.5(10) ?
N1 C2 C5A . . 114.0(10) ?
C3A C2 C5A . . 110.7(8) ?
N1 C2 C1 . . 107.5(2) ?
C5 C2 C1 . . 112.9(12) ?
C3A C2 C1 . . 110.8(7) ?
C3 C2 C1 . . 107.6(11) ?
C5A C2 C1 . . 104.6(13) ?
C4 C3 C2 . . 124.1(12) ?
C4 C3 H3 . . 118.0 ?
C2 C3 H3 . . 118.0 ?
C3 C4 H4A . . 120.0 ?
C3 C4 H4B . . 120.0 ?
H4A C4 H4B . . 120.0 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4A C3A C2 . . 126.8(10) ?
C4A C3A H3A . . 116.6 ?
C2 C3A H3A . . 116.6 ?
C3A C4A H401 . . 120.0 ?
C3A C4A H402 . . 120.0 ?
H401 C4A H402 . . 120.0 ?
C2 C5A H501 . . 109.5 ?
C2 C5A H502 . . 109.5 ?
H501 C5A H502 . . 109.5 ?
C2 C5A H503 . . 109.5 ?
H501 C5A H503 . . 109.5 ?
H502 C5A H503 . . 109.5 ?
C7 C6 N1 . . 125.8(3) ?
C7 C6 H6 . . 117.1 ?
N1 C6 H6 . . 117.1 ?
C6 C7 C51 . . 126.5(3) ?
C6 C7 H7 . . 116.7 ?
C51 C7 H7 . . 116.7 ?
C16 C11 C12 . . 120.0(3) ?
C16 C11 P1 . . 116.9(2) ?
C12 C11 P1 . . 123.0(2) ?
C13 C12 C11 . . 117.4(3) ?
C13 C12 C17 . . 116.8(3) ?
C11 C12 C17 . . 125.8(3) ?
C14 C13 C12 . . 122.9(3) ?
C14 C13 H13 . . 118.6 ?
C12 C13 H13 . . 118.6 ?
C15 C14 C13 . . 118.4(3) ?
C15 C14 C18 . . 121.1(3) ?
C13 C14 C18 . . 120.5(3) ?
C14 C15 C16 . . 122.4(3) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C15 C16 C11 . . 118.6(3) ?
C15 C16 C19 . . 116.4(3) ?
C11 C16 C19 . . 124.9(3) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 118.3(3) ?
C26 C21 P1 . . 126.4(2) ?
C22 C21 P1 . . 115.2(2) ?
C23 C22 C21 . . 118.7(3) ?
C23 C22 C27 . . 117.0(3) ?
C21 C22 C27 . . 124.3(3) ?
C24 C23 C22 . . 123.5(3) ?
C24 C23 H23 . . 118.3 ?
C22 C23 H23 . . 118.3 ?
C23 C24 C25 . . 117.1(3) ?
C23 C24 C28 . . 121.8(3) ?
C25 C24 C28 . . 121.1(3) ?
C24 C25 C26 . . 122.3(3) ?
C24 C25 H25 . . 118.8 ?
C26 C25 H25 . . 118.8 ?
C25 C26 C21 . . 120.0(3) ?
C25 C26 C29 . . 115.0(3) ?
C21 C26 C29 . . 124.9(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 ?
C32 C31 C36 . . 113.8(3) ?
C32 C31 B1 . . 126.7(3) ?
C36 C31 B1 . . 119.5(3) ?
F32 C32 C33 . . 115.8(3) ?
F32 C32 C31 . . 121.0(3) ?
C33 C32 C31 . . 123.2(3) ?
F33 C33 C32 . . 120.3(3) ?
F33 C33 C34 . . 118.9(3) ?
C32 C33 C34 . . 120.8(3) ?
F34 C34 C35 . . 121.0(3) ?
F34 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 118.4(3) ?
F35 C35 C34 . . 119.7(3) ?
F35 C35 C36 . . 121.0(3) ?
C34 C35 C36 . . 119.3(3) ?
F36 C36 C35 . . 116.0(3) ?
F36 C36 C31 . . 119.6(3) ?
C35 C36 C31 . . 124.4(3) ?
C46 C41 C42 . . 113.7(3) ?
C46 C41 B1 . . 128.4(3) ?
C42 C41 B1 . . 117.8(3) ?
F42 C42 C43 . . 116.7(3) ?
F42 C42 C41 . . 119.6(3) ?
C43 C42 C41 . . 123.7(3) ?
F43 C43 C44 . . 119.2(3) ?
F43 C43 C42 . . 120.4(3) ?
C44 C43 C42 . . 120.4(3) ?
F44 C44 C43 . . 120.8(3) ?
F44 C44 C45 . . 120.7(3) ?
C43 C44 C45 . . 118.5(3) ?
F45 C45 C44 . . 119.7(3) ?
F45 C45 C46 . . 120.4(3) ?
C44 C45 C46 . . 119.9(3) ?
F46 C46 C45 . . 115.2(3) ?
F46 C46 C41 . . 121.1(3) ?
C45 C46 C41 . . 123.7(3) ?
C52 C51 C56 . . 118.1(3) ?
C52 C51 C7 . . 118.6(3) ?
C56 C51 C7 . . 123.3(3) ?
C51 C52 C53 . . 120.4(3) ?
C51 C52 H52 . . 119.8 ?
C53 C52 H52 . . 119.8 ?
C54 C53 C52 . . 121.0(3) ?
C54 C53 H53 . . 119.5 ?
C52 C53 H53 . . 119.5 ?
C55 C54 C53 . . 118.7(3) ?
C55 C54 H54 . . 120.7 ?
C53 C54 H54 . . 120.7 ?
C54 C55 C56 . . 121.3(3) ?
C54 C55 H55 . . 119.3 ?
C56 C55 H55 . . 119.3 ?
C55 C56 C51 . . 120.4(3) ?
C55 C56 H56 . . 119.8 ?
C51 C56 H56 . . 119.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 O1 B1 . . . . 123.0(3) ?
C2 N1 O1 B1 . . . . -111.4(2) ?
O2 B1 O1 N1 . . . . 32.2(3) ?
C41 B1 O1 N1 . . . . -89.2(3) ?
C31 B1 O1 N1 . . . . 151.2(2) ?
O1 B1 O2 P1 . . . . 49.8(3) ?
C41 B1 O2 P1 . . . . 173.93(18) ?
C31 B1 O2 P1 . . . . -67.2(3) ?
C11 P1 O2 B1 . . . . -146.8(2) ?
C21 P1 O2 B1 . . . . 96.0(2) ?
C1 P1 O2 B1 . . . . -27.9(3) ?
O2 P1 C1 C2 . . . . -54.1(2) ?
C11 P1 C1 C2 . . . . 66.6(2) ?
C21 P1 C1 C2 . . . . -173.0(2) ?
C6 N1 C2 C5 . . . . -66.6(11) ?
O1 N1 C2 C5 . . . . 170.6(11) ?
C6 N1 C2 C3A . . . . -68.0(8) ?
O1 N1 C2 C3A . . . . 169.1(7) ?
C6 N1 C2 C3 . . . . 56.0(10) ?
O1 N1 C2 C3 . . . . -66.8(10) ?
C6 N1 C2 C5A . . . . 56.3(13) ?
O1 N1 C2 C5A . . . . -66.6(13) ?
C6 N1 C2 C1 . . . . 171.7(2) ?
O1 N1 C2 C1 . . . . 48.9(3) ?
P1 C1 C2 N1 . . . . 43.4(3) ?
P1 C1 C2 C5 . . . . -74.8(10) ?
P1 C1 C2 C3A . . . . -75.7(6) ?
P1 C1 C2 C3 . . . . 159.2(8) ?
P1 C1 C2 C5A . . . . 164.9(8) ?
N1 C2 C3 C4 . . . . -144.(2) ?
C5 C2 C3 C4 . . . . -25.(3) ?
C1 C2 C3 C4 . . . . 101.(2) ?
N1 C2 C3A C4A . . . . 148.2(15) ?
C5A C2 C3A C4A . . . . 22.(2) ?
C1 C2 C3A C4A . . . . -93.7(17) ?
O1 N1 C6 C7 . . . . -10.7(4) ?
C2 N1 C6 C7 . . . . -131.6(3) ?
N1 C6 C7 C51 . . . . -176.4(3) ?
O2 P1 C11 C16 . . . . -166.4(2) ?
C21 P1 C11 C16 . . . . -50.0(3) ?
C1 P1 C11 C16 . . . . 74.6(3) ?
O2 P1 C11 C12 . . . . 10.8(3) ?
C21 P1 C11 C12 . . . . 127.2(3) ?
C1 P1 C11 C12 . . . . -108.2(3) ?
C16 C11 C12 C13 . . . . 5.2(4) ?
P1 C11 C12 C13 . . . . -171.9(2) ?
C16 C11 C12 C17 . . . . -175.1(3) ?
P1 C11 C12 C17 . . . . 7.7(4) ?
C11 C12 C13 C14 . . . . -2.2(4) ?
C17 C12 C13 C14 . . . . 178.1(3) ?
C12 C13 C14 C15 . . . . -2.5(5) ?
C12 C13 C14 C18 . . . . 178.9(3) ?
C13 C14 C15 C16 . . . . 4.3(5) ?
C18 C14 C15 C16 . . . . -177.1(3) ?
C14 C15 C16 C11 . . . . -1.3(5) ?
C14 C15 C16 C19 . . . . 179.0(3) ?
C12 C11 C16 C15 . . . . -3.6(4) ?
P1 C11 C16 C15 . . . . 173.7(2) ?
C12 C11 C16 C19 . . . . 176.1(3) ?
P1 C11 C16 C19 . . . . -6.6(4) ?
O2 P1 C21 C26 . . . . -111.1(3) ?
C11 P1 C21 C26 . . . . 129.4(3) ?
C1 P1 C21 C26 . . . . 8.8(3) ?
O2 P1 C21 C22 . . . . 64.6(2) ?
C11 P1 C21 C22 . . . . -54.9(3) ?
C1 P1 C21 C22 . . . . -175.5(2) ?
C26 C21 C22 C23 . . . . -2.0(4) ?
P1 C21 C22 C23 . . . . -178.1(2) ?
C26 C21 C22 C27 . . . . 177.7(3) ?
P1 C21 C22 C27 . . . . 1.7(4) ?
C21 C22 C23 C24 . . . . -0.1(5) ?
C27 C22 C23 C24 . . . . -179.8(3) ?
C22 C23 C24 C25 . . . . 1.5(5) ?
C22 C23 C24 C28 . . . . -178.3(3) ?
C23 C24 C25 C26 . . . . -0.8(5) ?
C28 C24 C25 C26 . . . . 179.0(3) ?
C24 C25 C26 C21 . . . . -1.3(5) ?
C24 C25 C26 C29 . . . . 177.4(3) ?
C22 C21 C26 C25 . . . . 2.6(4) ?
P1 C21 C26 C25 . . . . 178.2(2) ?
C22 C21 C26 C29 . . . . -175.9(3) ?
P1 C21 C26 C29 . . . . -0.3(5) ?
O1 B1 C31 C32 . . . . 15.9(4) ?
O2 B1 C31 C32 . . . . 134.6(3) ?
C41 B1 C31 C32 . . . . -106.6(3) ?
O1 B1 C31 C36 . . . . -164.8(3) ?
O2 B1 C31 C36 . . . . -46.1(4) ?
C41 B1 C31 C36 . . . . 72.8(3) ?
C36 C31 C32 F32 . . . . -178.1(3) ?
B1 C31 C32 F32 . . . . 1.2(5) ?
C36 C31 C32 C33 . . . . 1.1(4) ?
B1 C31 C32 C33 . . . . -179.6(3) ?
F32 C32 C33 F33 . . . . -0.6(4) ?
C31 C32 C33 F33 . . . . -179.9(3) ?
F32 C32 C33 C34 . . . . -180.0(3) ?
C31 C32 C33 C34 . . . . 0.8(5) ?
F33 C33 C34 F34 . . . . 0.0(5) ?
C32 C33 C34 F34 . . . . 179.4(3) ?
F33 C33 C34 C35 . . . . 179.0(3) ?
C32 C33 C34 C35 . . . . -1.6(5) ?
F34 C34 C35 F35 . . . . -0.3(5) ?
C33 C34 C35 F35 . . . . -179.4(3) ?
F34 C34 C35 C36 . . . . 179.6(3) ?
C33 C34 C35 C36 . . . . 0.5(5) ?
F35 C35 C36 F36 . . . . 2.0(4) ?
C34 C35 C36 F36 . . . . -177.9(3) ?
F35 C35 C36 C31 . . . . -178.6(3) ?
C34 C35 C36 C31 . . . . 1.5(5) ?
C32 C31 C36 F36 . . . . 177.1(2) ?
B1 C31 C36 F36 . . . . -2.3(4) ?
C32 C31 C36 C35 . . . . -2.2(4) ?
B1 C31 C36 C35 . . . . 178.4(3) ?
O1 B1 C41 C46 . . . . 132.9(3) ?
O2 B1 C41 C46 . . . . 11.0(4) ?
C31 B1 C41 C46 . . . . -108.6(3) ?
O1 B1 C41 C42 . . . . -50.3(4) ?
O2 B1 C41 C42 . . . . -172.2(2) ?
C31 B1 C41 C42 . . . . 68.1(3) ?
C46 C41 C42 F42 . . . . 176.3(3) ?
B1 C41 C42 F42 . . . . -0.9(4) ?
C46 C41 C42 C43 . . . . -2.6(4) ?
B1 C41 C42 C43 . . . . -179.9(3) ?
F42 C42 C43 F43 . . . . 2.0(5) ?
C41 C42 C43 F43 . . . . -179.0(3) ?
F42 C42 C43 C44 . . . . -178.7(3) ?
C41 C42 C43 C44 . . . . 0.2(5) ?
F43 C43 C44 F44 . . . . -0.5(5) ?
C42 C43 C44 F44 . . . . -179.7(3) ?
F43 C43 C44 C45 . . . . -178.9(3) ?
C42 C43 C44 C45 . . . . 1.8(5) ?
F44 C44 C45 F45 . . . . -0.8(5) ?
C43 C44 C45 F45 . . . . 177.7(3) ?
F44 C44 C45 C46 . . . . -179.8(3) ?
C43 C44 C45 C46 . . . . -1.3(5) ?
F45 C45 C46 F46 . . . . -1.3(4) ?
C44 C45 C46 F46 . . . . 177.6(3) ?
F45 C45 C46 C41 . . . . 179.7(3) ?
C44 C45 C46 C41 . . . . -1.4(5) ?
C42 C41 C46 F46 . . . . -175.7(3) ?
B1 C41 C46 F46 . . . . 1.2(5) ?
C42 C41 C46 C45 . . . . 3.2(4) ?
B1 C41 C46 C45 . . . . -179.9(3) ?
C6 C7 C51 C52 . . . . -170.8(3) ?
C6 C7 C51 C56 . . . . 8.2(5) ?
C56 C51 C52 C53 . . . . -2.5(5) ?
C7 C51 C52 C53 . . . . 176.6(3) ?
C51 C52 C53 C54 . . . . 0.3(6) ?
C52 C53 C54 C55 . . . . 1.5(6) ?
C53 C54 C55 C56 . . . . -1.0(6) ?
C54 C55 C56 C51 . . . . -1.3(6) ?
C52 C51 C56 C55 . . . . 3.0(5) ?
C7 C51 C56 C55 . . . . -176.0(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_erk7909
_audit_block_doi                 10.5517/ccdc.csd.cc1kpr66
_database_code_depnum_ccdc_archive 'CCDC 1450868'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT00857G 2016
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H47 B F10 N O2 P'
_chemical_formula_weight         877.63

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.2257(3)
_cell_length_b                   13.5489(6)
_cell_length_c                   13.5621(4)
_cell_angle_alpha                72.2980(10)
_cell_angle_beta                 69.121(2)
_cell_angle_gamma                72.9660(10)
_cell_volume                     2116.13(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5267
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_T_max  0.9911
_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            19084
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7206
_reflns_number_gt                5118
_reflns_threshold_expression     >2sigma(I)

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

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+6.3527P] 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         7206
_refine_ls_number_parameters     602
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.064
_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 0.72494(10) 0.19615(10) 0.34497(9) 0.0407(3) Uani 1 1 d . . .
B1 B 0.8732(5) 0.3084(5) 0.3245(4) 0.0473(13) Uani 1 1 d . . .
O1 O 0.8439(2) 0.2098(2) 0.3189(2) 0.0411(7) Uani 1 1 d . . .
O2 O 0.8067(3) 0.3391(2) 0.4262(2) 0.0473(8) Uani 1 1 d . . .
N1 N 0.7907(3) 0.2474(3) 0.5140(3) 0.0414(9) Uani 1 1 d . . .
C1 C 0.6342(4) 0.2675(4) 0.4473(3) 0.0465(11) Uani 1 1 d . . .
H1A H 0.6238 0.3432 0.4128 0.056 Uiso 1 1 calc R . .
H1B H 0.5620 0.2483 0.4709 0.056 Uiso 1 1 calc R . .
C2 C 0.6685(4) 0.2523(4) 0.5511(4) 0.0466(11) Uani 1 1 d . . .
C3 C 0.6442(4) 0.1496(4) 0.6266(4) 0.0478(11) Uani 1 1 d . . .
H3 H 0.6892 0.0869 0.6059 0.057 Uiso 1 1 calc R . .
C4 C 0.5657(5) 0.1398(6) 0.7186(5) 0.0787(18) Uani 1 1 d . . .
H4A H 0.5187 0.2004 0.7423 0.094 Uiso 1 1 calc R . .
H4B H 0.5562 0.0721 0.7611 0.094 Uiso 1 1 calc R . .
C5 C 0.6040(4) 0.3486(4) 0.6005(4) 0.0572(13) Uani 1 1 d . . .
H5A H 0.6158 0.3377 0.6700 0.086 Uiso 1 1 calc R . .
H5B H 0.5257 0.3575 0.6105 0.086 Uiso 1 1 calc R . .
H5C H 0.6295 0.4115 0.5523 0.086 Uiso 1 1 calc R . .
C11 C 0.7206(4) 0.0570(4) 0.3886(3) 0.0406(10) Uani 1 1 d . . .
C12 C 0.8038(4) -0.0211(4) 0.4282(3) 0.0443(11) Uani 1 1 d . . .
C13 C 0.8041(4) -0.1275(4) 0.4425(4) 0.0466(11) Uani 1 1 d . . .
H13 H 0.8599 -0.1790 0.4679 0.056 Uiso 1 1 calc R . .
C14 C 0.7265(4) -0.1609(4) 0.4211(4) 0.0509(12) Uani 1 1 d . . .
C15 C 0.6419(4) -0.0840(4) 0.3892(4) 0.0522(12) Uani 1 1 d . . .
H15 H 0.5861 -0.1054 0.3780 0.063 Uiso 1 1 calc R . .
C16 C 0.6358(4) 0.0234(4) 0.3730(3) 0.0448(11) Uani 1 1 d . . .
C17 C 0.8934(4) 0.0027(4) 0.4564(4) 0.0501(12) Uani 1 1 d . . .
H17A H 0.9133 -0.0536 0.5147 0.075 Uiso 1 1 calc R . .
H17B H 0.8666 0.0693 0.4792 0.075 Uiso 1 1 calc R . .
H17C H 0.9578 0.0076 0.3934 0.075 Uiso 1 1 calc R . .
C18 C 0.7335(5) -0.2775(4) 0.4331(5) 0.0733(17) Uani 1 1 d . . .
H18A H 0.6771 -0.2853 0.4075 0.110 Uiso 1 1 calc R . .
H18B H 0.7220 -0.3135 0.5087 0.110 Uiso 1 1 calc R . .
H18C H 0.8060 -0.3082 0.3907 0.110 Uiso 1 1 calc R . .
C19 C 0.5356(4) 0.0981(4) 0.3422(4) 0.0538(13) Uani 1 1 d . . .
H19A H 0.5539 0.1217 0.2640 0.081 Uiso 1 1 calc R . .
H19B H 0.5141 0.1589 0.3743 0.081 Uiso 1 1 calc R . .
H19C H 0.4749 0.0615 0.3686 0.081 Uiso 1 1 calc R . .
C21 C 0.6929(4) 0.2492(4) 0.2161(3) 0.0438(11) Uani 1 1 d . . .
C22 C 0.6069(4) 0.3340(4) 0.1945(4) 0.0558(13) Uani 1 1 d . . .
C23 C 0.6024(5) 0.3713(5) 0.0882(4) 0.082(2) Uani 1 1 d . . .
H23 H 0.5447 0.4280 0.0736 0.098 Uiso 1 1 calc R . .
C24 C 0.6783(6) 0.3293(6) 0.0035(5) 0.093(2) Uani 1 1 d . . .
C28 C 0.6714(7) 0.3721(8) -0.1124(5) 0.133(3) Uani 1 1 d U . .
H28A H 0.7320 0.3321 -0.1600 0.200 Uiso 1 1 calc R . .
H28B H 0.6763 0.4461 -0.1356 0.200 Uiso 1 1 calc R . .
H28C H 0.6017 0.3652 -0.1153 0.200 Uiso 1 1 calc R . .
C25 C 0.7613(5) 0.2444(5) 0.0266(4) 0.0737(18) Uani 1 1 d . . .
H25 H 0.8134 0.2145 -0.0304 0.088 Uiso 1 1 calc R . .
C26 C 0.7707(4) 0.2016(4) 0.1307(4) 0.0543(13) Uani 1 1 d . . .
C27 C 0.5149(4) 0.3902(4) 0.2763(4) 0.0614(14) Uani 1 1 d . . .
H27A H 0.5437 0.4369 0.2965 0.092 Uiso 1 1 calc R . .
H27B H 0.4862 0.3382 0.3402 0.092 Uiso 1 1 calc R . .
H27C H 0.4560 0.4313 0.2447 0.092 Uiso 1 1 calc R . .
C29 C 0.8643(4) 0.1074(4) 0.1425(4) 0.0552(13) Uani 1 1 d . . .
H29A H 0.8343 0.0450 0.1847 0.083 Uiso 1 1 calc R . .
H29B H 0.9085 0.1207 0.1789 0.083 Uiso 1 1 calc R . .
H29C H 0.9102 0.0960 0.0714 0.083 Uiso 1 1 calc R . .
C31 C 1.0062(4) 0.2863(4) 0.3071(4) 0.0454(11) Uani 1 1 d . . .
F32 F 0.9787(2) 0.4541(2) 0.3426(3) 0.0656(8) Uani 1 1 d . . .
C32 C 1.0485(4) 0.3623(4) 0.3204(4) 0.0527(12) Uani 1 1 d . . .
F33 F 1.1924(3) 0.4315(3) 0.3237(3) 0.0807(10) Uani 1 1 d . . .
C33 C 1.1578(4) 0.3539(4) 0.3097(4) 0.0580(14) Uani 1 1 d . . .
F34 F 1.3407(3) 0.2560(3) 0.2704(3) 0.0843(11) Uani 1 1 d . . .
C34 C 1.2337(4) 0.2650(5) 0.2822(4) 0.0582(14) Uani 1 1 d . . .
F35 F 1.2717(2) 0.1001(3) 0.2390(3) 0.0748(9) Uani 1 1 d . . .
C35 C 1.1977(4) 0.1878(4) 0.2660(4) 0.0519(12) Uani 1 1 d . . .
F36 F 1.0620(2) 0.1208(2) 0.2552(2) 0.0608(8) Uani 1 1 d . . .
C36 C 1.0877(4) 0.1994(4) 0.2775(4) 0.0474(11) Uani 1 1 d . . .
C41 C 0.8418(4) 0.4072(4) 0.2249(4) 0.0516(12) Uani 1 1 d . . .
F42 F 0.7039(3) 0.5216(2) 0.3331(3) 0.0784(10) Uani 1 1 d . . .
C42 C 0.7623(5) 0.4985(4) 0.2349(4) 0.0613(14) Uani 1 1 d . . .
F43 F 0.6527(4) 0.6598(3) 0.1647(4) 0.1203(17) Uani 1 1 d . . .
C43 C 0.7341(6) 0.5730(5) 0.1481(5) 0.0802(19) Uani 1 1 d . . .
F44 F 0.7586(4) 0.6295(4) -0.0392(3) 0.138(2) Uani 1 1 d . . .
C44 C 0.7858(6) 0.5582(5) 0.0461(5) 0.087(2) Uani 1 1 d . . .
F45 F 0.9196(3) 0.4532(3) -0.0708(3) 0.1025(13) Uani 1 1 d . . .
C45 C 0.8666(5) 0.4703(5) 0.0308(4) 0.0757(18) Uani 1 1 d . . .
F46 F 0.9729(3) 0.3118(3) 0.0976(2) 0.0709(9) Uani 1 1 d . . .
C46 C 0.8931(4) 0.3970(4) 0.1184(4) 0.0568(13) Uani 1 1 d . . .
C51 C 0.8387(4) 0.2483(4) 0.5937(4) 0.0476(11) Uani 1 1 d . . .
C52 C 0.8777(4) 0.3333(5) 0.5900(4) 0.0597(14) Uani 1 1 d . . .
H52 H 0.8669 0.3965 0.5380 0.072 Uiso 1 1 calc R . .
C53 C 0.9330(5) 0.3263(5) 0.6630(5) 0.0707(16) Uani 1 1 d . . .
H53 H 0.9597 0.3847 0.6597 0.085 Uiso 1 1 calc R . .
C54 C 0.9490(5) 0.2342(5) 0.7401(5) 0.0692(16) Uani 1 1 d . . .
H54 H 0.9869 0.2295 0.7889 0.083 Uiso 1 1 calc R . .
C55 C 0.9093(4) 0.1504(5) 0.7447(4) 0.0605(14) Uani 1 1 d . . .
H55 H 0.9186 0.0880 0.7981 0.073 Uiso 1 1 calc R . .
C56 C 0.8553(4) 0.1554(4) 0.6719(4) 0.0525(12) Uani 1 1 d . . .
H56 H 0.8298 0.0963 0.6753 0.063 Uiso 1 1 calc R . .
C61 C 0.5256(10) 1.1469(15) 0.0183(11) 0.121(5) Uani 0.75(3) 1 d PDU A 1
H61A H 0.5026 1.1980 -0.0414 0.182 Uiso 0.75(3) 1 calc PR A 1
H61B H 0.5380 1.1836 0.0629 0.182 Uiso 0.75(3) 1 calc PR A 1
H61C H 0.4683 1.1070 0.0617 0.182 Uiso 0.75(3) 1 calc PR A 1
C62 C 0.6311(12) 1.0723(15) -0.0253(11) 0.130(5) Uani 0.75(3) 1 d PDU A 1
H62A H 0.6168 1.0358 -0.0697 0.156 Uiso 0.75(3) 1 calc PR A 1
H62B H 0.6862 1.1145 -0.0731 0.156 Uiso 0.75(3) 1 calc PR A 1
C63 C 0.6790(9) 0.9927(13) 0.0545(8) 0.081(3) Uani 0.75(3) 1 d PDU A 1
H63A H 0.6231 0.9517 0.1029 0.098 Uiso 0.75(3) 1 calc PR A 1
H63B H 0.6935 1.0298 0.0983 0.098 Uiso 0.75(3) 1 calc PR A 1
C64 C 0.7816(11) 0.9173(15) 0.0153(10) 0.115(4) Uani 0.75(3) 1 d PDU A 1
H64A H 0.8373 0.9580 -0.0347 0.138 Uiso 0.75(3) 1 calc PR A 1
H64B H 0.7668 0.8782 -0.0263 0.138 Uiso 0.75(3) 1 calc PR A 1
C65 C 0.8299(12) 0.8394(13) 0.0987(12) 0.104(4) Uani 0.75(3) 1 d PDU A 1
H65A H 0.8975 0.7950 0.0638 0.156 Uiso 0.75(3) 1 calc PR A 1
H65B H 0.7775 0.7956 0.1468 0.156 Uiso 0.75(3) 1 calc PR A 1
H65C H 0.8464 0.8766 0.1401 0.156 Uiso 0.75(3) 1 calc PR A 1
C61A C 0.533(3) 1.077(6) 0.024(4) 0.178(17) Uani 0.25(3) 1 d PDU A 2
H61D H 0.5127 1.1312 -0.0356 0.267 Uiso 0.25(3) 1 calc PR A 2
H61E H 0.5200 1.1081 0.0836 0.267 Uiso 0.25(3) 1 calc PR A 2
H61F H 0.4888 1.0234 0.0469 0.267 Uiso 0.25(3) 1 calc PR A 2
C62A C 0.653(4) 1.026(4) -0.013(4) 0.142(11) Uani 0.25(3) 1 d PDU A 2
H62C H 0.6658 0.9999 -0.0773 0.170 Uiso 0.25(3) 1 calc PR A 2
H62D H 0.6965 1.0806 -0.0348 0.170 Uiso 0.25(3) 1 calc PR A 2
C63A C 0.691(3) 0.939(4) 0.069(3) 0.101(9) Uani 0.25(3) 1 d PDU A 2
H63C H 0.6320 0.8998 0.1105 0.121 Uiso 0.25(3) 1 calc PR A 2
H63D H 0.7056 0.9685 0.1188 0.121 Uiso 0.25(3) 1 calc PR A 2
C64A C 0.793(3) 0.863(4) 0.025(3) 0.121(10) Uani 0.25(3) 1 d PDU A 2
H64C H 0.8476 0.9029 -0.0289 0.146 Uiso 0.25(3) 1 calc PR A 2
H64D H 0.7747 0.8213 -0.0119 0.146 Uiso 0.25(3) 1 calc PR A 2
C65A C 0.840(3) 0.791(4) 0.112(3) 0.099(11) Uani 0.25(3) 1 d PDU A 2
H65D H 0.9053 0.7425 0.0804 0.148 Uiso 0.25(3) 1 calc PR A 2
H65E H 0.7855 0.7522 0.1647 0.148 Uiso 0.25(3) 1 calc PR A 2
H65F H 0.8598 0.8328 0.1463 0.148 Uiso 0.25(3) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.539(3) . ?
P1 C1 1.802(5) . ?
P1 C11 1.808(5) . ?
P1 C21 1.827(4) . ?
B1 O2 1.456(6) . ?
B1 O1 1.524(6) . ?
B1 C31 1.636(7) . ?
B1 C41 1.663(7) . ?
O2 N1 1.442(4) . ?
N1 C51 1.439(6) . ?
N1 C2 1.500(6) . ?
C1 C2 1.567(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.500(7) . ?
C2 C5 1.533(7) . ?
C3 C4 1.308(7) . ?
C3 H3 0.9400 . ?
C4 H4A 0.9400 . ?
C4 H4B 0.9400 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C11 C12 1.419(6) . ?
C11 C16 1.426(6) . ?
C12 C13 1.393(6) . ?
C12 C17 1.509(6) . ?
C13 C14 1.381(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.383(7) . ?
C14 C18 1.516(7) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9400 . ?
C16 C19 1.519(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C22 1.402(7) . ?
C21 C26 1.425(7) . ?
C22 C23 1.391(7) . ?
C22 C27 1.517(7) . ?
C23 C24 1.376(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.382(8) . ?
C24 C28 1.528(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.389(7) . ?
C31 C36 1.394(7) . ?
F32 C32 1.359(6) . ?
C32 C33 1.374(7) . ?
F33 C33 1.349(6) . ?
C33 C34 1.376(8) . ?
F34 C34 1.339(5) . ?
C34 C35 1.370(7) . ?
F35 C35 1.354(6) . ?
C35 C36 1.372(7) . ?
F36 C36 1.350(5) . ?
C41 C42 1.376(7) . ?
C41 C46 1.390(7) . ?
F42 C42 1.359(6) . ?
C42 C43 1.383(8) . ?
F43 C43 1.356(7) . ?
C43 C44 1.355(9) . ?
F44 C44 1.347(6) . ?
C44 C45 1.360(9) . ?
F45 C45 1.361(7) . ?
C45 C46 1.377(7) . ?
F46 C46 1.341(6) . ?
C51 C52 1.375(7) . ?
C51 C56 1.396(7) . ?
C52 C53 1.394(7) . ?
C52 H52 0.9400 . ?
C53 C54 1.379(8) . ?
C53 H53 0.9400 . ?
C54 C55 1.363(8) . ?
C54 H54 0.9400 . ?
C55 C56 1.386(7) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 C62 1.505(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 C63 1.454(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.473(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.482(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C61A C62A 1.491(16) . ?
C61A H61D 0.9700 . ?
C61A H61E 0.9700 . ?
C61A H61F 0.9700 . ?
C62A C63A 1.467(16) . ?
C62A H62C 0.9800 . ?
C62A H62D 0.9800 . ?
C63A C64A 1.481(16) . ?
C63A H63C 0.9800 . ?
C63A H63D 0.9800 . ?
C64A C65A 1.483(16) . ?
C64A H64C 0.9800 . ?
C64A H64D 0.9800 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 109.25(19) . . ?
O1 P1 C11 109.87(19) . . ?
C1 P1 C11 111.4(2) . . ?
O1 P1 C21 104.63(18) . . ?
C1 P1 C21 112.7(2) . . ?
C11 P1 C21 108.8(2) . . ?
O2 B1 O1 110.0(4) . . ?
O2 B1 C31 112.8(4) . . ?
O1 B1 C31 109.4(4) . . ?
O2 B1 C41 107.5(4) . . ?
O1 B1 C41 108.3(4) . . ?
C31 B1 C41 108.6(4) . . ?
B1 O1 P1 124.2(3) . . ?
N1 O2 B1 111.1(3) . . ?
C51 N1 O2 109.4(3) . . ?
C51 N1 C2 116.4(3) . . ?
O2 N1 C2 104.8(3) . . ?
C2 C1 P1 118.8(3) . . ?
C2 C1 H1A 107.6 . . ?
P1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
P1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
N1 C2 C3 109.6(4) . . ?
N1 C2 C5 111.5(4) . . ?
C3 C2 C5 112.9(4) . . ?
N1 C2 C1 106.4(3) . . ?
C3 C2 C1 108.9(4) . . ?
C5 C2 C1 107.2(4) . . ?
C4 C3 C2 125.6(5) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 P1 122.7(3) . . ?
C16 C11 P1 118.5(3) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C17 116.9(4) . . ?
C11 C12 C17 124.4(4) . . ?
C14 C13 C12 123.2(4) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C14 C15 117.4(5) . . ?
C13 C14 C18 121.1(5) . . ?
C15 C14 C18 121.5(5) . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 C19 116.6(4) . . ?
C11 C16 C19 124.2(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 P1 126.3(4) . . ?
C26 C21 P1 113.6(3) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 115.2(5) . . ?
C21 C22 C27 126.6(4) . . ?
C24 C23 C22 123.2(5) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 117.7(5) . . ?
C23 C24 C28 122.0(6) . . ?
C25 C24 C28 120.2(6) . . ?
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 . . ?
C24 C25 C26 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 118.2(5) . . ?
C25 C26 C29 115.9(5) . . ?
C21 C26 C29 125.9(4) . . ?
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 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 112.8(4) . . ?
C32 C31 B1 118.7(4) . . ?
C36 C31 B1 128.5(4) . . ?
F32 C32 C33 116.2(5) . . ?
F32 C32 C31 118.7(4) . . ?
C33 C32 C31 125.0(5) . . ?
F33 C33 C32 121.4(5) . . ?
F33 C33 C34 119.4(5) . . ?
C32 C33 C34 119.2(5) . . ?
F34 C34 C35 121.3(5) . . ?
F34 C34 C33 120.0(5) . . ?
C35 C34 C33 118.8(5) . . ?
F35 C35 C34 119.2(5) . . ?
F35 C35 C36 120.6(5) . . ?
C34 C35 C36 120.2(5) . . ?
F36 C36 C35 115.2(5) . . ?
F36 C36 C31 120.6(4) . . ?
C35 C36 C31 124.1(5) . . ?
C42 C41 C46 113.6(5) . . ?
C42 C41 B1 127.1(5) . . ?
C46 C41 B1 119.1(5) . . ?
F42 C42 C41 121.7(5) . . ?
F42 C42 C43 114.6(5) . . ?
C41 C42 C43 123.8(6) . . ?
C44 C43 F43 119.6(6) . . ?
C44 C43 C42 120.1(6) . . ?
F43 C43 C42 120.3(6) . . ?
F44 C44 C43 120.8(6) . . ?
F44 C44 C45 120.2(6) . . ?
C43 C44 C45 119.0(5) . . ?
C44 C45 F45 120.2(5) . . ?
C44 C45 C46 120.0(6) . . ?
F45 C45 C46 119.8(6) . . ?
F46 C46 C45 116.9(5) . . ?
F46 C46 C41 119.5(4) . . ?
C45 C46 C41 123.6(5) . . ?
C52 C51 C56 118.8(5) . . ?
C52 C51 N1 122.6(4) . . ?
C56 C51 N1 118.3(4) . . ?
C51 C52 C53 120.3(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 121.1(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.1(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C61 116.3(11) . . ?
C63 C62 H62A 108.2 . . ?
C61 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 118.1(9) . . ?
C62 C63 H63A 107.8 . . ?
C64 C63 H63A 107.8 . . ?
C62 C63 H63B 107.8 . . ?
C64 C63 H63B 107.8 . . ?
H63A C63 H63B 107.1 . . ?
C63 C64 C65 116.6(10) . . ?
C63 C64 H64A 108.1 . . ?
C65 C64 H64A 108.1 . . ?
C63 C64 H64B 108.1 . . ?
C65 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62A C61A H61D 109.5 . . ?
C62A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C62A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C63A C62A C61A 114(3) . . ?
C63A C62A H62C 108.7 . . ?
C61A C62A H62C 108.7 . . ?
C63A C62A H62D 108.7 . . ?
C61A C62A H62D 108.7 . . ?
H62C C62A H62D 107.6 . . ?
C62A C63A C64A 115(2) . . ?
C62A C63A H63C 108.6 . . ?
C64A C63A H63C 108.6 . . ?
C62A C63A H63D 108.6 . . ?
C64A C63A H63D 108.6 . . ?
H63C C63A H63D 107.6 . . ?
C63A C64A C65A 111(2) . . ?
C63A C64A H64C 109.3 . . ?
C65A C64A H64C 109.3 . . ?
C63A C64A H64D 109.3 . . ?
C65A C64A H64D 109.3 . . ?
H64C C64A H64D 108.0 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 B1 O1 P1 48.0(5) . . . . ?
C31 B1 O1 P1 172.5(3) . . . . ?
C41 B1 O1 P1 -69.2(4) . . . . ?
C1 P1 O1 B1 -31.6(4) . . . . ?
C11 P1 O1 B1 -154.1(3) . . . . ?
C21 P1 O1 B1 89.3(4) . . . . ?
O1 B1 O2 N1 37.3(5) . . . . ?
C31 B1 O2 N1 -85.1(4) . . . . ?
C41 B1 O2 N1 155.1(3) . . . . ?
B1 O2 N1 C51 118.4(4) . . . . ?
B1 O2 N1 C2 -116.1(4) . . . . ?
O1 P1 C1 C2 -48.4(4) . . . . ?
C11 P1 C1 C2 73.2(4) . . . . ?
C21 P1 C1 C2 -164.2(3) . . . . ?
C51 N1 C2 C3 -70.7(5) . . . . ?
O2 N1 C2 C3 168.3(3) . . . . ?
C51 N1 C2 C5 55.2(5) . . . . ?
O2 N1 C2 C5 -65.9(4) . . . . ?
C51 N1 C2 C1 171.7(4) . . . . ?
O2 N1 C2 C1 50.7(4) . . . . ?
P1 C1 C2 N1 39.6(5) . . . . ?
P1 C1 C2 C3 -78.5(4) . . . . ?
P1 C1 C2 C5 159.0(3) . . . . ?
N1 C2 C3 C4 134.7(5) . . . . ?
C5 C2 C3 C4 9.7(7) . . . . ?
C1 C2 C3 C4 -109.3(6) . . . . ?
O1 P1 C11 C12 20.1(4) . . . . ?
C1 P1 C11 C12 -101.1(4) . . . . ?
C21 P1 C11 C12 134.1(4) . . . . ?
O1 P1 C11 C16 -153.8(3) . . . . ?
C1 P1 C11 C16 85.0(4) . . . . ?
C21 P1 C11 C16 -39.8(4) . . . . ?
C16 C11 C12 C13 4.8(6) . . . . ?
P1 C11 C12 C13 -169.1(3) . . . . ?
C16 C11 C12 C17 -175.3(4) . . . . ?
P1 C11 C12 C17 10.8(6) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C17 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 -3.3(7) . . . . ?
C12 C13 C14 C18 177.2(5) . . . . ?
C13 C14 C15 C16 3.3(7) . . . . ?
C18 C14 C15 C16 -177.1(5) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C14 C15 C16 C19 -177.7(4) . . . . ?
C12 C11 C16 C15 -4.7(6) . . . . ?
P1 C11 C16 C15 169.4(4) . . . . ?
C12 C11 C16 C19 173.5(4) . . . . ?
P1 C11 C16 C19 -12.3(6) . . . . ?
O1 P1 C21 C22 -120.1(4) . . . . ?
C1 P1 C21 C22 -1.5(5) . . . . ?
C11 P1 C21 C22 122.5(5) . . . . ?
O1 P1 C21 C26 55.0(4) . . . . ?
C1 P1 C21 C26 173.6(4) . . . . ?
C11 P1 C21 C26 -62.4(4) . . . . ?
C26 C21 C22 C23 -1.9(8) . . . . ?
P1 C21 C22 C23 172.9(5) . . . . ?
C26 C21 C22 C27 177.2(5) . . . . ?
P1 C21 C22 C27 -8.0(8) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C27 C22 C23 C24 -179.4(7) . . . . ?
C22 C23 C24 C25 1.4(12) . . . . ?
C22 C23 C24 C28 -179.9(8) . . . . ?
C23 C24 C25 C26 -0.5(12) . . . . ?
C28 C24 C25 C26 -179.3(7) . . . . ?
C24 C25 C26 C21 -1.5(10) . . . . ?
C24 C25 C26 C29 178.5(6) . . . . ?
C22 C21 C26 C25 2.7(8) . . . . ?
P1 C21 C26 C25 -172.7(4) . . . . ?
C22 C21 C26 C29 -177.3(5) . . . . ?
P1 C21 C26 C29 7.3(7) . . . . ?
O2 B1 C31 C32 -50.6(6) . . . . ?
O1 B1 C31 C32 -173.4(4) . . . . ?
C41 B1 C31 C32 68.5(5) . . . . ?
O2 B1 C31 C36 130.8(5) . . . . ?
O1 B1 C31 C36 7.9(6) . . . . ?
C41 B1 C31 C36 -110.2(5) . . . . ?
C36 C31 C32 F32 175.9(4) . . . . ?
B1 C31 C32 F32 -3.0(6) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
B1 C31 C32 C33 179.2(5) . . . . ?
F32 C32 C33 F33 2.0(7) . . . . ?
C31 C32 C33 F33 179.8(5) . . . . ?
F32 C32 C33 C34 -177.0(4) . . . . ?
C31 C32 C33 C34 0.9(8) . . . . ?
F33 C33 C34 F34 0.4(8) . . . . ?
C32 C33 C34 F34 179.3(5) . . . . ?
F33 C33 C34 C35 -178.7(5) . . . . ?
C32 C33 C34 C35 0.3(8) . . . . ?
F34 C34 C35 F35 1.0(7) . . . . ?
C33 C34 C35 F35 -180.0(4) . . . . ?
F34 C34 C35 C36 -179.3(4) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
F35 C35 C36 F36 -2.9(6) . . . . ?
C34 C35 C36 F36 177.3(4) . . . . ?
F35 C35 C36 C31 178.7(4) . . . . ?
C34 C35 C36 C31 -1.0(7) . . . . ?
C32 C31 C36 F36 -176.2(4) . . . . ?
B1 C31 C36 F36 2.5(7) . . . . ?
C32 C31 C36 C35 2.0(7) . . . . ?
B1 C31 C36 C35 -179.3(4) . . . . ?
O2 B1 C41 C42 -4.3(7) . . . . ?
O1 B1 C41 C42 114.6(6) . . . . ?
C31 B1 C41 C42 -126.7(5) . . . . ?
O2 B1 C41 C46 -179.0(4) . . . . ?
O1 B1 C41 C46 -60.1(6) . . . . ?
C31 B1 C41 C46 58.7(6) . . . . ?
C46 C41 C42 F42 -179.8(5) . . . . ?
B1 C41 C42 F42 5.3(9) . . . . ?
C46 C41 C42 C43 0.9(8) . . . . ?
B1 C41 C42 C43 -174.1(6) . . . . ?
F42 C42 C43 C44 -179.3(6) . . . . ?
C41 C42 C43 C44 0.1(11) . . . . ?
F42 C42 C43 F43 -1.1(9) . . . . ?
C41 C42 C43 F43 178.3(6) . . . . ?
F43 C43 C44 F44 1.1(11) . . . . ?
C42 C43 C44 F44 179.3(6) . . . . ?
F43 C43 C44 C45 -179.4(7) . . . . ?
C42 C43 C44 C45 -1.2(11) . . . . ?
F44 C44 C45 F45 -0.8(11) . . . . ?
C43 C44 C45 F45 179.7(6) . . . . ?
F44 C44 C45 C46 -179.2(6) . . . . ?
C43 C44 C45 C46 1.3(11) . . . . ?
C44 C45 C46 F46 179.5(6) . . . . ?
F45 C45 C46 F46 1.1(9) . . . . ?
C44 C45 C46 C41 -0.3(10) . . . . ?
F45 C45 C46 C41 -178.7(5) . . . . ?
C42 C41 C46 F46 179.5(5) . . . . ?
B1 C41 C46 F46 -5.2(7) . . . . ?
C42 C41 C46 C45 -0.7(8) . . . . ?
B1 C41 C46 C45 174.6(5) . . . . ?
O2 N1 C51 C52 8.7(6) . . . . ?
C2 N1 C51 C52 -109.8(5) . . . . ?
O2 N1 C51 C56 -165.3(4) . . . . ?
C2 N1 C51 C56 76.2(5) . . . . ?
C56 C51 C52 C53 0.3(8) . . . . ?
N1 C51 C52 C53 -173.8(5) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C52 C53 C54 C55 -0.5(9) . . . . ?
C53 C54 C55 C56 1.4(9) . . . . ?
C54 C55 C56 C51 -1.4(8) . . . . ?
C52 C51 C56 C55 0.5(7) . . . . ?
N1 C51 C56 C55 174.8(4) . . . . ?
C61 C62 C63 C64 179.3(13) . . . . ?
C62 C63 C64 C65 178.2(12) . . . . ?
C61A C62A C63A C64A 158(5) . . . . ?
C62A C63A C64A C65A 168(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.064
