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

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

data_erk7688
_database_code_depnum_ccdc_archive 'CCDC 1423877'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H33 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         376.49

_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                   12.6725(3)
_cell_length_b                   10.3622(3)
_cell_length_c                   16.8729(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.9700(13)
_cell_angle_gamma                90
_cell_volume                     2182.20(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      3.5412
_cell_measurement_theta_max      68.2836
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.091
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816

_exptl_absorpt_coefficient_mu    1.144
_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  0.79
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              ?

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

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            35075
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             3996
_reflns_number_gt                3471
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0991
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         3996
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+1.2023P] 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         0.403
_refine_diff_density_min         -0.269
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

;
_computing_cell_refinement       'SAINT V8.34A (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    
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

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

;

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.31699(3) 0.46233(4) 0.43931(2) 0.01715(12) Uani d . . . 1 . .
C C1 0.43224(12) 0.36334(15) 0.43119(9) 0.0190(3) Uani d . . . 1 . .
H H1 0.5003 0.4043 0.4402 0.023 Uiso calc U . R 1 . .
C C2 0.42965(12) 0.23692(15) 0.41354(9) 0.0185(3) Uani d . . . 1 . .
H H2 0.3611 0.1999 0.3956 0.022 Uiso calc U . R 1 . .
C C3 0.52163(12) 0.15073(15) 0.41909(9) 0.0186(3) Uani d . . . 1 . .
C C4 0.50654(12) 0.02686(15) 0.39777(9) 0.0204(3) Uani d . . . 1 . .
H H4 0.4352 -0.0004 0.3782 0.024 Uiso calc U . R 1 . .
C C5 0.59361(13) -0.07200(16) 0.40246(10) 0.0252(4) Uani d . . . 1 . .
H H5A 0.6044 -0.0941 0.3473 0.03 Uiso calc U . R 1 . .
H H5B 0.5713 -0.1514 0.4277 0.03 Uiso calc U . R 1 . .
C C6 0.69937(14) -0.02406(17) 0.45111(11) 0.0296(4) Uani d . . . 1 . .
H H6A 0.6968 -0.0308 0.5093 0.035 Uiso calc U . R 1 . .
H H6B 0.7587 -0.0792 0.4396 0.035 Uiso calc U . R 1 . .
C C7 0.72045(13) 0.11494(17) 0.43042(12) 0.0299(4) Uani d . . . 1 . .
H H7A 0.7234 0.1218 0.3723 0.036 Uiso calc U . R 1 . .
H H7B 0.7906 0.1428 0.461 0.036 Uiso calc U . R 1 . .
C C8 0.63228(12) 0.20296(16) 0.45078(11) 0.0258(4) Uani d . . . 1 . .
H H8A 0.6411 0.2127 0.5099 0.031 Uiso calc U . R 1 . .
H H8B 0.6396 0.2895 0.4274 0.031 Uiso calc U . R 1 . .
C C11 0.20608(11) 0.35178(14) 0.39995(9) 0.0174(3) Uani d . . . 1 . .
C C12 0.14610(12) 0.30266(15) 0.45621(9) 0.0200(3) Uani d . . . 1 . .
C C13 0.06633(12) 0.21146(16) 0.43174(10) 0.0226(3) Uani d . . . 1 . .
H H13 0.0269 0.1782 0.4702 0.027 Uiso calc U . R 1 . .
C C14 0.04263(12) 0.16769(15) 0.35287(10) 0.0222(3) Uani d . . . 1 . .
C C15 0.10088(11) 0.21880(15) 0.29754(9) 0.0201(3) Uani d . . . 1 . .
H H15 0.0843 0.1915 0.243 0.024 Uiso calc U . R 1 . .
C C16 0.18275(11) 0.30872(14) 0.31929(9) 0.0178(3) Uani d . . . 1 . .
C C17 0.16631(14) 0.34317(17) 0.54353(10) 0.0267(4) Uani d . . . 1 . .
H H17A 0.1215 0.2916 0.5733 0.04 Uiso calc U . R 1 . .
H H17B 0.1486 0.4347 0.5475 0.04 Uiso calc U . R 1 . .
H H17C 0.242 0.3295 0.5664 0.04 Uiso calc U . R 1 . .
C C18 -0.04243(13) 0.06698(17) 0.32798(11) 0.0296(4) Uani d . . . 1 . .
H H18A -0.1116 0.1094 0.3103 0.044 Uiso calc U . R 1 . .
H H18B -0.0473 0.0105 0.3738 0.044 Uiso calc U . R 1 . .
H H18C -0.0237 0.0156 0.2837 0.044 Uiso calc U . R 1 . .
C C19 0.24584(12) 0.35052(15) 0.25596(9) 0.0202(3) Uani d . . . 1 . .
H H19A 0.2171 0.3081 0.2049 0.03 Uiso calc U . R 1 . .
H H19B 0.3212 0.3263 0.2726 0.03 Uiso calc U . R 1 . .
H H19C 0.2403 0.4443 0.2491 0.03 Uiso calc U . R 1 . .
C C21 0.30502(12) 0.59865(14) 0.36752(9) 0.0183(3) Uani d . . . 1 . .
C C22 0.21104(12) 0.67431(15) 0.36558(10) 0.0215(3) Uani d . . . 1 . .
C C23 0.19515(12) 0.78366(16) 0.31706(10) 0.0250(4) Uani d . . . 1 . .
H H23 0.1314 0.8325 0.3159 0.03 Uiso calc U . R 1 . .
C C24 0.26895(13) 0.82391(16) 0.27039(10) 0.0259(4) Uani d . . . 1 . .
C C25 0.36241(12) 0.75197(16) 0.27512(10) 0.0231(3) Uani d . . . 1 . .
H H25 0.4148 0.7792 0.2447 0.028 Uiso calc U . R 1 . .
C C26 0.38254(12) 0.64155(15) 0.32264(9) 0.0191(3) Uani d . . . 1 . .
C C27 0.12630(13) 0.64152(17) 0.41511(11) 0.0277(4) Uani d . . . 1 . .
H H27A 0.0773 0.7147 0.4148 0.042 Uiso calc U . R 1 . .
H H27B 0.1605 0.6229 0.4706 0.042 Uiso calc U . R 1 . .
H H27C 0.0861 0.5656 0.3922 0.042 Uiso calc U . R 1 . .
C C28 0.24804(16) 0.94062(19) 0.21659(13) 0.0386(5) Uani d . . . 1 . .
H H28A 0.1727 0.9413 0.1903 0.058 Uiso calc U . R 1 . .
H H28B 0.2941 0.9374 0.1756 0.058 Uiso calc U . R 1 . .
H H28C 0.2637 1.0191 0.2489 0.058 Uiso calc U . R 1 . .
C C29 0.48900(12) 0.57551(16) 0.32248(10) 0.0232(3) Uani d . . . 1 . .
H H29A 0.5256 0.6166 0.2825 0.035 Uiso calc U . R 1 . .
H H29B 0.4769 0.4841 0.3089 0.035 Uiso calc U . R 1 . .
H H29C 0.5335 0.583 0.3759 0.035 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C1 . 1.8091(15) ?
P1 C11 . 1.8454(15) ?
P1 C21 . 1.8498(16) ?
C1 C2 . 1.343(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.459(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.338(2) ?
C3 C8 . 1.512(2) ?
C4 C5 . 1.498(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.528(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.517(2) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.527(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C11 C12 . 1.410(2) ?
C11 C16 . 1.414(2) ?
C12 C13 . 1.393(2) ?
C12 C17 . 1.511(2) ?
C13 C14 . 1.389(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(2) ?
C14 C18 . 1.507(2) ?
C15 C16 . 1.396(2) ?
C15 H15 . 0.95 ?
C16 C19 . 1.505(2) ?
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 . 1.412(2) ?
C21 C22 . 1.421(2) ?
C22 C23 . 1.392(2) ?
C22 C27 . 1.509(2) ?
C23 C24 . 1.387(2) ?
C23 H23 . 0.95 ?
C24 C25 . 1.390(2) ?
C24 C28 . 1.508(2) ?
C25 C26 . 1.395(2) ?
C25 H25 . 0.95 ?
C26 C29 . 1.513(2) ?
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 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C11 . . 101.26(7) ?
C1 P1 C21 . . 111.05(7) ?
C11 P1 C21 . . 105.51(7) ?
C2 C1 P1 . . 125.52(12) ?
C2 C1 H1 . . 117.2 ?
P1 C1 H1 . . 117.2 ?
C1 C2 C3 . . 126.49(14) ?
C1 C2 H2 . . 116.8 ?
C3 C2 H2 . . 116.8 ?
C4 C3 C2 . . 119.66(14) ?
C4 C3 C8 . . 121.28(14) ?
C2 C3 C8 . . 119.05(13) ?
C3 C4 C5 . . 124.92(15) ?
C3 C4 H4 . . 117.5 ?
C5 C4 H4 . . 117.5 ?
C4 C5 C6 . . 112.06(14) ?
C4 C5 H5A . . 109.2 ?
C6 C5 H5A . . 109.2 ?
C4 C5 H5B . . 109.2 ?
C6 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
C7 C6 C5 . . 110.99(14) ?
C7 C6 H6A . . 109.4 ?
C5 C6 H6A . . 109.4 ?
C7 C6 H6B . . 109.4 ?
C5 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C6 C7 C8 . . 110.52(14) ?
C6 C7 H7A . . 109.5 ?
C8 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C3 C8 C7 . . 112.13(14) ?
C3 C8 H8A . . 109.2 ?
C7 C8 H8A . . 109.2 ?
C3 C8 H8B . . 109.2 ?
C7 C8 H8B . . 109.2 ?
H8A C8 H8B . . 107.9 ?
C12 C11 C16 . . 119.13(14) ?
C12 C11 P1 . . 116.59(11) ?
C16 C11 P1 . . 124.16(11) ?
C13 C12 C11 . . 119.57(14) ?
C13 C12 C17 . . 117.99(14) ?
C11 C12 C17 . . 122.43(14) ?
C14 C13 C12 . . 122.07(14) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C13 C14 C15 . . 117.83(14) ?
C13 C14 C18 . . 121.26(15) ?
C15 C14 C18 . . 120.91(15) ?
C14 C15 C16 . . 122.31(14) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C15 C16 C11 . . 119.06(14) ?
C15 C16 C19 . . 117.89(13) ?
C11 C16 C19 . . 122.98(13) ?
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 . . 118.16(14) ?
C26 C21 P1 . . 127.28(11) ?
C22 C21 P1 . . 114.19(12) ?
C23 C22 C21 . . 119.86(15) ?
C23 C22 C27 . . 117.68(14) ?
C21 C22 C27 . . 122.46(14) ?
C24 C23 C22 . . 122.38(15) ?
C24 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C23 C24 C25 . . 117.24(15) ?
C23 C24 C28 . . 121.17(15) ?
C25 C24 C28 . . 121.59(16) ?
C24 C25 C26 . . 122.82(15) ?
C24 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C21 . . 119.44(14) ?
C25 C26 C29 . . 116.38(14) ?
C21 C26 C29 . . 124.19(14) ?
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 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -9.69(16) ?
C21 P1 C1 C2 . . . . -121.33(14) ?
P1 C1 C2 C3 . . . . -169.52(12) ?
C1 C2 C3 C4 . . . . -178.66(16) ?
C1 C2 C3 C8 . . . . 2.7(2) ?
C2 C3 C4 C5 . . . . -178.48(14) ?
C8 C3 C4 C5 . . . . 0.1(2) ?
C3 C4 C5 C6 . . . . 12.3(2) ?
C4 C5 C6 C7 . . . . -42.42(19) ?
C5 C6 C7 C8 . . . . 61.41(19) ?
C4 C3 C8 C7 . . . . 18.0(2) ?
C2 C3 C8 C7 . . . . -163.45(14) ?
C6 C7 C8 C3 . . . . -48.0(2) ?
C1 P1 C11 C12 . . . . 109.67(12) ?
C21 P1 C11 C12 . . . . -134.52(12) ?
C1 P1 C11 C16 . . . . -66.44(14) ?
C21 P1 C11 C16 . . . . 49.37(14) ?
C16 C11 C12 C13 . . . . 1.0(2) ?
P1 C11 C12 C13 . . . . -175.33(11) ?
C16 C11 C12 C17 . . . . 179.70(14) ?
P1 C11 C12 C17 . . . . 3.4(2) ?
C11 C12 C13 C14 . . . . -0.7(2) ?
C17 C12 C13 C14 . . . . -179.51(15) ?
C12 C13 C14 C15 . . . . -0.5(2) ?
C12 C13 C14 C18 . . . . 178.74(15) ?
C13 C14 C15 C16 . . . . 1.6(2) ?
C18 C14 C15 C16 . . . . -177.65(14) ?
C14 C15 C16 C11 . . . . -1.4(2) ?
C14 C15 C16 C19 . . . . 175.70(14) ?
C12 C11 C16 C15 . . . . 0.1(2) ?
P1 C11 C16 C15 . . . . 176.07(11) ?
C12 C11 C16 C19 . . . . -176.89(13) ?
P1 C11 C16 C19 . . . . -0.9(2) ?
C1 P1 C21 C26 . . . . -12.35(16) ?
C11 P1 C21 C26 . . . . -121.25(13) ?
C1 P1 C21 C22 . . . . 174.85(11) ?
C11 P1 C21 C22 . . . . 65.94(12) ?
C26 C21 C22 C23 . . . . 3.2(2) ?
P1 C21 C22 C23 . . . . 176.74(12) ?
C26 C21 C22 C27 . . . . -176.32(14) ?
P1 C21 C22 C27 . . . . -2.8(2) ?
C21 C22 C23 C24 . . . . -0.9(2) ?
C27 C22 C23 C24 . . . . 178.70(16) ?
C22 C23 C24 C25 . . . . -1.5(2) ?
C22 C23 C24 C28 . . . . 178.21(16) ?
C23 C24 C25 C26 . . . . 1.6(2) ?
C28 C24 C25 C26 . . . . -178.17(16) ?
C24 C25 C26 C21 . . . . 0.8(2) ?
C24 C25 C26 C29 . . . . -178.87(15) ?
C22 C21 C26 C25 . . . . -3.2(2) ?
P1 C21 C26 C25 . . . . -175.73(12) ?
C22 C21 C26 C29 . . . . 176.47(14) ?
P1 C21 C26 C29 . . . . 3.9(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_erk7743
_database_code_depnum_ccdc_archive 'CCDC 1423878'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H58 Br2 Cu2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         959.76

_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                   11.3422(5)
_cell_length_b                   13.9434(7)
_cell_length_c                   15.1495(7)
_cell_angle_alpha                81.832(2)
_cell_angle_beta                 71.968(2)
_cell_angle_gamma                76.313(2)
_cell_volume                     2207.35(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.6807
_cell_measurement_theta_max      25.3580
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

_exptl_absorpt_coefficient_mu    2.876
_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  0.63
_exptl_absorpt_correction_T_max  0.71

_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            37445
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             8069
_reflns_number_gt                6828
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0631
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         8069
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+1.6102P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.307
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Cu Cu1A 0.93574(3) 0.60410(2) 0.00969(2) 0.01799(7) Uani d . . . 1 . .
P P1A 0.80686(5) 0.75081(4) 0.00989(4) 0.01570(12) Uani d . . . 1 . .
Br Br1A 1.15438(2) 0.53851(2) -0.00242(2) 0.01943(6) Uani d . . . 1 . .
C C1A 0.6735(2) 0.72436(16) -0.01735(16) 0.0202(5) Uani d . . . 1 . .
H H1A 0.6919 0.6937 -0.0736 0.024 Uiso calc U . R 1 . .
C C2A 0.5539(2) 0.74310(17) 0.03256(17) 0.0239(5) Uani d . . . 1 . .
H H2A 0.5314 0.7849 0.082 0.029 Uiso calc U . R 1 . .
C C3A 0.4523(2) 0.70395(18) 0.01731(18) 0.0270(6) Uani d . . . 1 . .
C C4A 0.3344(3) 0.7282(2) 0.0717(2) 0.0393(7) Uani d . . . 1 . .
H H4A1 0.3157 0.7706 0.1202 0.047 Uiso calc U . R 1 . .
H H4A2 0.2688 0.7031 0.062 0.047 Uiso calc U . R 1 . .
C C5A 0.4878(3) 0.6352(2) -0.0588(2) 0.0373(7) Uani d . . . 1 . .
H H5A1 0.4119 0.6153 -0.0616 0.056 Uiso calc U . R 1 . .
H H5A2 0.5489 0.5763 -0.0459 0.056 Uiso calc U . R 1 . .
H H5A3 0.5259 0.669 -0.1185 0.056 Uiso calc U . R 1 . .
C C11A 0.7329(2) 0.80886(17) 0.12138(16) 0.0189(5) Uani d . . . 1 . .
C C12A 0.6576(2) 0.90569(18) 0.12660(17) 0.0227(5) Uani d . . . 1 . .
C C13A 0.5956(2) 0.94172(19) 0.21423(19) 0.0288(6) Uani d . . . 1 . .
H H13A 0.5434 1.0061 0.2175 0.035 Uiso calc U . R 1 . .
C C14A 0.6067(2) 0.8879(2) 0.29630(18) 0.0304(6) Uani d . . . 1 . .
C C15A 0.6828(2) 0.79371(19) 0.28950(17) 0.0281(6) Uani d . . . 1 . .
H H15A 0.6924 0.7556 0.345 0.034 Uiso calc U . R 1 . .
C C16A 0.7456(2) 0.75290(17) 0.20418(16) 0.0218(5) Uani d . . . 1 . .
C C17A 0.6420(2) 0.97384(18) 0.04218(18) 0.0293(6) Uani d . . . 1 . .
H H17A 0.5723 1.0304 0.0617 0.044 Uiso calc U . R 1 . .
H H17B 0.6231 0.9377 -0.0011 0.044 Uiso calc U . R 1 . .
H H17C 0.7206 0.9976 0.0112 0.044 Uiso calc U . R 1 . .
C C18A 0.5428(3) 0.9317(2) 0.3899(2) 0.0444(8) Uani d . . . 1 . .
H H18A 0.5017 0.883 0.4345 0.067 Uiso calc U . R 1 . .
H H18B 0.479 0.9912 0.3828 0.067 Uiso calc U . R 1 . .
H H18C 0.6063 0.9493 0.4127 0.067 Uiso calc U . R 1 . .
C C19A 0.8275(3) 0.64994(18) 0.20634(17) 0.0323(6) Uani d . . . 1 . .
H H19A 0.7992 0.606 0.1756 0.048 Uiso calc U . R 1 . .
H H19B 0.8202 0.6244 0.2711 0.048 Uiso calc U . R 1 . .
H H19C 0.916 0.6528 0.1737 0.048 Uiso calc U . R 1 . .
C C21A 0.8806(2) 0.84250(15) -0.07621(16) 0.0165(5) Uani d . . . 1 . .
C C22A 0.9818(2) 0.87006(16) -0.05704(16) 0.0189(5) Uani d . . . 1 . .
C C23A 1.0454(2) 0.93821(17) -0.11865(17) 0.0234(5) Uani d . . . 1 . .
H H23A 1.1129 0.9568 -0.1051 0.028 Uiso calc U . R 1 . .
C C24A 1.0135(2) 0.97942(18) -0.19867(17) 0.0272(6) Uani d . . . 1 . .
C C25A 0.9177(2) 0.94835(18) -0.21871(17) 0.0253(5) Uani d . . . 1 . .
H H25A 0.897 0.9742 -0.2748 0.03 Uiso calc U . R 1 . .
C C26A 0.8505(2) 0.88059(17) -0.15993(16) 0.0207(5) Uani d . . . 1 . .
C C27A 1.0266(2) 0.82816(17) 0.02730(17) 0.0219(5) Uani d . . . 1 . .
H H27A 1.0984 0.8563 0.0264 0.033 Uiso calc U . R 1 . .
H H27B 1.053 0.756 0.0263 0.033 Uiso calc U . R 1 . .
H H27C 0.9574 0.845 0.0839 0.033 Uiso calc U . R 1 . .
C C28A 1.0809(3) 1.0555(2) -0.26228(19) 0.0419(7) Uani d . . . 1 . .
H H28A 1.1493 1.0643 -0.2394 0.063 Uiso calc U . R 1 . .
H H28B 1.0207 1.1186 -0.2635 0.063 Uiso calc U . R 1 . .
H H28C 1.1166 1.0329 -0.3253 0.063 Uiso calc U . R 1 . .
C C29A 0.7505(2) 0.85238(19) -0.19301(17) 0.0269(6) Uani d . . . 1 . .
H H29A 0.7444 0.8914 -0.2512 0.04 Uiso calc U . R 1 . .
H H29B 0.6684 0.8658 -0.1455 0.04 Uiso calc U . R 1 . .
H H29C 0.7741 0.7818 -0.2037 0.04 Uiso calc U . R 1 . .
Br Br1B -0.15570(2) 0.94923(2) 0.52651(2) 0.02582(7) Uani d . . . 1 . .
Cu Cu1B 0.06822(3) 0.90192(2) 0.50792(2) 0.02270(8) Uani d . . . 1 . .
P P1B 0.17048(6) 0.75143(4) 0.54042(4) 0.01740(13) Uani d . . . 1 . .
C C1B 0.2684(2) 0.77051(17) 0.60847(17) 0.0233(5) Uani d . . . 1 . .
H H1B 0.2256 0.7989 0.6662 0.028 Uiso calc U . R 1 . .
C C2B 0.3938(2) 0.74877(17) 0.58551(18) 0.0267(6) Uani d . . . 1 . .
H H2B 0.4374 0.7157 0.5303 0.032 Uiso calc U . R 1 . .
C C3B 0.4706(3) 0.77188(19) 0.6390(2) 0.0378(7) Uani d . . . 1 . .
C C4B 0.5961(3) 0.7542(2) 0.6056(3) 0.0520(9) Uani d . . . 1 . .
H H4B1 0.6362 0.7267 0.5472 0.062 Uiso calc U . R 1 . .
H H4B2 0.6457 0.7691 0.6402 0.062 Uiso calc U . R 1 . .
C C5B 0.4022(3) 0.8125(2) 0.7320(2) 0.0480(8) Uani d . . . 1 . .
H H5B1 0.464 0.8172 0.7635 0.072 Uiso calc U . R 1 . .
H H5B2 0.3469 0.7685 0.77 0.072 Uiso calc U . R 1 . .
H H5B3 0.3511 0.8785 0.7233 0.072 Uiso calc U . R 1 . .
C C11B 0.2857(2) 0.67414(16) 0.45002(15) 0.0177(5) Uani d . . . 1 . .
C C12B 0.3313(2) 0.57190(17) 0.46788(15) 0.0181(5) Uani d . . . 1 . .
C C13B 0.4207(2) 0.51944(17) 0.39664(16) 0.0215(5) Uani d . . . 1 . .
H H13B 0.4499 0.4505 0.4085 0.026 Uiso calc U . R 1 . .
C C14B 0.4692(2) 0.56330(18) 0.30907(16) 0.0226(5) Uani d . . . 1 . .
C C15B 0.4255(2) 0.66350(18) 0.29324(16) 0.0233(5) Uani d . . . 1 . .
H H15B 0.4592 0.695 0.2339 0.028 Uiso calc U . R 1 . .
C C16B 0.3339(2) 0.72017(18) 0.36110(16) 0.0233(5) Uani d . . . 1 . .
C C17B 0.2885(2) 0.51499(16) 0.56083(16) 0.0216(5) Uani d . . . 1 . .
H H17D 0.2862 0.5535 0.6109 0.032 Uiso calc U . R 1 . .
H H17E 0.3478 0.4514 0.5623 0.032 Uiso calc U . R 1 . .
H H17F 0.2037 0.5032 0.5694 0.032 Uiso calc U . R 1 . .
C C18B 0.5644(2) 0.5036(2) 0.23238(18) 0.0319(6) Uani d . . . 1 . .
H H18D 0.6503 0.502 0.2347 0.048 Uiso calc U . R 1 . .
H H18E 0.555 0.5342 0.1719 0.048 Uiso calc U . R 1 . .
H H18F 0.5499 0.4359 0.2407 0.048 Uiso calc U . R 1 . .
C C19B 0.2899(3) 0.82799(18) 0.33429(18) 0.0362(7) Uani d . . . 1 . .
H H19D 0.3395 0.8447 0.2707 0.054 Uiso calc U . R 1 . .
H H19E 0.3015 0.8688 0.3773 0.054 Uiso calc U . R 1 . .
H H19F 0.2 0.8406 0.3373 0.054 Uiso calc U . R 1 . .
C C21B 0.0548(2) 0.67620(16) 0.60850(15) 0.0179(5) Uani d . . . 1 . .
C C22B -0.0178(2) 0.64889(17) 0.55923(16) 0.0224(5) Uani d . . . 1 . .
C C23B -0.1044(2) 0.58907(18) 0.60483(18) 0.0269(6) Uani d . . . 1 . .
H H23B -0.1515 0.5697 0.5708 0.032 Uiso calc U . R 1 . .
C C24B -0.1240(2) 0.55693(19) 0.69813(18) 0.0292(6) Uani d . . . 1 . .
C C25B -0.0555(2) 0.58722(18) 0.74631(17) 0.0244(5) Uani d . . . 1 . .
H H25B -0.0695 0.567 0.8107 0.029 Uiso calc U . R 1 . .
C C26B 0.0333(2) 0.64622(17) 0.70438(16) 0.0213(5) Uani d . . . 1 . .
C C27B -0.0058(2) 0.68057(19) 0.45754(16) 0.0268(6) Uani d . . . 1 . .
H H27D -0.0699 0.6584 0.439 0.04 Uiso calc U . R 1 . .
H H27E 0.0788 0.651 0.4196 0.04 Uiso calc U . R 1 . .
H H27F -0.0185 0.7529 0.4482 0.04 Uiso calc U . R 1 . .
C C28B -0.2171(3) 0.4910(3) 0.7468(2) 0.0486(8) Uani d . . . 1 . .
H H28D -0.3035 0.5309 0.7615 0.073 Uiso calc U . R 1 . .
H H28E -0.1988 0.4595 0.8045 0.073 Uiso calc U . R 1 . .
H H28F -0.2095 0.4399 0.7059 0.073 Uiso calc U . R 1 . .
C C29B 0.1013(2) 0.67196(19) 0.76637(17) 0.0277(6) Uani d . . . 1 . .
H H29D 0.0741 0.6389 0.8286 0.042 Uiso calc U . R 1 . .
H H29E 0.081 0.7438 0.7708 0.042 Uiso calc U . R 1 . .
H H29F 0.1929 0.6499 0.74 0.042 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1A P1A . 2.2148(6) ?
Cu1A Br1A . 2.3902(4) ?
Cu1A Br1A 2_765 2.4708(4) ?
Cu1A Cu1A 2_765 2.9349(5) ?
P1A C1A . 1.813(2) ?
P1A C21A . 1.842(2) ?
P1A C11A . 1.844(2) ?
Br1A Cu1A 2_765 2.4708(4) ?
C1A C2A . 1.316(3) ?
C1A H1A . 0.95 ?
C2A C3A . 1.476(3) ?
C2A H2A . 0.95 ?
C3A C4A . 1.328(4) ?
C3A C5A . 1.501(4) ?
C4A H4A1 . 0.95 ?
C4A H4A2 . 0.95 ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C5A H5A3 . 0.98 ?
C11A C16A . 1.408(3) ?
C11A C12A . 1.415(3) ?
C12A C13A . 1.398(3) ?
C12A C17A . 1.512(4) ?
C13A C14A . 1.383(4) ?
C13A H13A . 0.95 ?
C14A C15A . 1.389(4) ?
C14A C18A . 1.519(4) ?
C15A C16A . 1.396(3) ?
C15A H15A . 0.95 ?
C16A C19A . 1.516(3) ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C21A C22A . 1.413(3) ?
C21A C26A . 1.414(3) ?
C22A C23A . 1.397(3) ?
C22A C27A . 1.510(3) ?
C23A C24A . 1.381(3) ?
C23A H23A . 0.95 ?
C24A C25A . 1.387(3) ?
C24A C28A . 1.509(3) ?
C25A C26A . 1.396(3) ?
C25A H25A . 0.95 ?
C26A C29A . 1.521(3) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
Br1B Cu1B . 2.4045(4) ?
Br1B Cu1B 2_576 2.4312(4) ?
Cu1B P1B . 2.2134(6) ?
Cu1B Br1B 2_576 2.4312(4) ?
Cu1B Cu1B 2_576 2.8238(6) ?
P1B C1B . 1.815(2) ?
P1B C11B . 1.841(2) ?
P1B C21B . 1.842(2) ?
C1B C2B . 1.325(3) ?
C1B H1B . 0.95 ?
C2B C3B . 1.471(4) ?
C2B H2B . 0.95 ?
C3B C4B . 1.329(4) ?
C3B C5B . 1.500(4) ?
C4B H4B1 . 0.95 ?
C4B H4B2 . 0.95 ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C5B H5B3 . 0.98 ?
C11B C16B . 1.410(3) ?
C11B C12B . 1.414(3) ?
C12B C13B . 1.387(3) ?
C12B C17B . 1.513(3) ?
C13B C14B . 1.383(3) ?
C13B H13B . 0.95 ?
C14B C15B . 1.380(3) ?
C14B C18B . 1.511(3) ?
C15B C16B . 1.394(3) ?
C15B H15B . 0.95 ?
C16B C19B . 1.507(3) ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C21B C22B . 1.411(3) ?
C21B C26B . 1.414(3) ?
C22B C23B . 1.393(3) ?
C22B C27B . 1.514(3) ?
C23B C24B . 1.386(4) ?
C23B H23B . 0.95 ?
C24B C25B . 1.381(4) ?
C24B C28B . 1.513(4) ?
C25B C26B . 1.394(3) ?
C25B H25B . 0.95 ?
C26B C29B . 1.510(3) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?

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
P1A Cu1A Br1A . . 138.23(2) ?
P1A Cu1A Br1A . 2_765 115.607(19) ?
Br1A Cu1A Br1A . 2_765 105.740(12) ?
P1A Cu1A Cu1A . 2_765 166.22(2) ?
Br1A Cu1A Cu1A . 2_765 54.126(10) ?
Br1A Cu1A Cu1A 2_765 2_765 51.614(10) ?
C1A P1A C21A . . 111.65(10) ?
C1A P1A C11A . . 103.19(10) ?
C21A P1A C11A . . 107.66(10) ?
C1A P1A Cu1A . . 103.18(8) ?
C21A P1A Cu1A . . 112.54(7) ?
C11A P1A Cu1A . . 118.15(8) ?
Cu1A Br1A Cu1A . 2_765 74.260(12) ?
C2A C1A P1A . . 126.87(19) ?
C2A C1A H1A . . 116.6 ?
P1A C1A H1A . . 116.6 ?
C1A C2A C3A . . 124.8(2) ?
C1A C2A H2A . . 117.6 ?
C3A C2A H2A . . 117.6 ?
C4A C3A C2A . . 119.8(2) ?
C4A C3A C5A . . 122.2(2) ?
C2A C3A C5A . . 117.9(2) ?
C3A C4A H4A1 . . 120.0 ?
C3A C4A H4A2 . . 120.0 ?
H4A1 C4A H4A2 . . 120.0 ?
C3A C5A H5A1 . . 109.5 ?
C3A C5A H5A2 . . 109.5 ?
H5A1 C5A H5A2 . . 109.5 ?
C3A C5A H5A3 . . 109.5 ?
H5A1 C5A H5A3 . . 109.5 ?
H5A2 C5A H5A3 . . 109.5 ?
C16A C11A C12A . . 119.1(2) ?
C16A C11A P1A . . 118.91(17) ?
C12A C11A P1A . . 121.85(18) ?
C13A C12A C11A . . 118.7(2) ?
C13A C12A C17A . . 117.7(2) ?
C11A C12A C17A . . 123.6(2) ?
C14A C13A C12A . . 123.0(2) ?
C14A C13A H13A . . 118.5 ?
C12A C13A H13A . . 118.5 ?
C13A C14A C15A . . 117.3(2) ?
C13A C14A C18A . . 121.4(3) ?
C15A C14A C18A . . 121.3(3) ?
C14A C15A C16A . . 122.4(2) ?
C14A C15A H15A . . 118.8 ?
C16A C15A H15A . . 118.8 ?
C15A C16A C11A . . 119.4(2) ?
C15A C16A C19A . . 117.1(2) ?
C11A C16A C19A . . 123.4(2) ?
C12A C17A H17A . . 109.5 ?
C12A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C12A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C14A C18A H18A . . 109.5 ?
C14A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C14A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C16A C19A H19A . . 109.5 ?
C16A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C16A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C22A C21A C26A . . 119.1(2) ?
C22A C21A P1A . . 114.74(16) ?
C26A C21A P1A . . 125.99(17) ?
C23A C22A C21A . . 119.4(2) ?
C23A C22A C27A . . 117.6(2) ?
C21A C22A C27A . . 123.0(2) ?
C24A C23A C22A . . 122.2(2) ?
C24A C23A H23A . . 118.9 ?
C22A C23A H23A . . 118.9 ?
C23A C24A C25A . . 117.8(2) ?
C23A C24A C28A . . 121.0(2) ?
C25A C24A C28A . . 121.2(2) ?
C24A C25A C26A . . 122.7(2) ?
C24A C25A H25A . . 118.6 ?
C26A C25A H25A . . 118.6 ?
C25A C26A C21A . . 118.7(2) ?
C25A C26A C29A . . 116.2(2) ?
C21A C26A C29A . . 125.1(2) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C24A C28A H28A . . 109.5 ?
C24A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C24A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
Cu1B Br1B Cu1B . 2_576 71.455(13) ?
P1B Cu1B Br1B . . 125.27(2) ?
P1B Cu1B Br1B . 2_576 125.43(2) ?
Br1B Cu1B Br1B . 2_576 108.544(13) ?
P1B Cu1B Cu1B . 2_576 172.22(2) ?
Br1B Cu1B Cu1B . 2_576 54.712(11) ?
Br1B Cu1B Cu1B 2_576 2_576 53.833(11) ?
C1B P1B C11B . . 102.28(11) ?
C1B P1B C21B . . 111.24(11) ?
C11B P1B C21B . . 106.59(10) ?
C1B P1B Cu1B . . 104.56(8) ?
C11B P1B Cu1B . . 122.65(7) ?
C21B P1B Cu1B . . 109.19(7) ?
C2B C1B P1B . . 126.4(2) ?
C2B C1B H1B . . 116.8 ?
P1B C1B H1B . . 116.8 ?
C1B C2B C3B . . 125.0(3) ?
C1B C2B H2B . . 117.5 ?
C3B C2B H2B . . 117.5 ?
C4B C3B C2B . . 120.0(3) ?
C4B C3B C5B . . 122.4(3) ?
C2B C3B C5B . . 117.6(3) ?
C3B C4B H4B1 . . 120.0 ?
C3B C4B H4B2 . . 120.0 ?
H4B1 C4B H4B2 . . 120.0 ?
C3B C5B H5B1 . . 109.5 ?
C3B C5B H5B2 . . 109.5 ?
H5B1 C5B H5B2 . . 109.5 ?
C3B C5B H5B3 . . 109.5 ?
H5B1 C5B H5B3 . . 109.5 ?
H5B2 C5B H5B3 . . 109.5 ?
C16B C11B C12B . . 119.3(2) ?
C16B C11B P1B . . 118.30(17) ?
C12B C11B P1B . . 122.37(16) ?
C13B C12B C11B . . 118.8(2) ?
C13B C12B C17B . . 117.2(2) ?
C11B C12B C17B . . 124.0(2) ?
C14B C13B C12B . . 122.7(2) ?
C14B C13B H13B . . 118.6 ?
C12B C13B H13B . . 118.6 ?
C15B C14B C13B . . 117.7(2) ?
C15B C14B C18B . . 120.8(2) ?
C13B C14B C18B . . 121.4(2) ?
C14B C15B C16B . . 122.5(2) ?
C14B C15B H15B . . 118.8 ?
C16B C15B H15B . . 118.8 ?
C15B C16B C11B . . 119.0(2) ?
C15B C16B C19B . . 117.6(2) ?
C11B C16B C19B . . 123.5(2) ?
C12B C17B H17D . . 109.5 ?
C12B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C12B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
C14B C18B H18D . . 109.5 ?
C14B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C14B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C16B C19B H19D . . 109.5 ?
C16B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C16B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C22B C21B C26B . . 119.1(2) ?
C22B C21B P1B . . 115.74(17) ?
C26B C21B P1B . . 125.18(18) ?
C23B C22B C21B . . 119.3(2) ?
C23B C22B C27B . . 117.5(2) ?
C21B C22B C27B . . 123.2(2) ?
C24B C23B C22B . . 122.2(2) ?
C24B C23B H23B . . 118.9 ?
C22B C23B H23B . . 118.9 ?
C25B C24B C23B . . 117.8(2) ?
C25B C24B C28B . . 120.4(2) ?
C23B C24B C28B . . 121.8(2) ?
C24B C25B C26B . . 122.7(2) ?
C24B C25B H25B . . 118.7 ?
C26B C25B H25B . . 118.7 ?
C25B C26B C21B . . 118.8(2) ?
C25B C26B C29B . . 116.2(2) ?
C21B C26B C29B . . 124.9(2) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24B C28B H28D . . 109.5 ?
C24B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C24B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?

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
C21A P1A C1A C2A . . . . -115.5(2) ?
C11A P1A C1A C2A . . . . -0.1(2) ?
Cu1A P1A C1A C2A . . . . 123.4(2) ?
P1A C1A C2A C3A . . . . -167.91(18) ?
C1A C2A C3A C4A . . . . -179.6(3) ?
C1A C2A C3A C5A . . . . 1.9(4) ?
C1A P1A C11A C16A . . . . 103.92(19) ?
C21A P1A C11A C16A . . . . -137.89(18) ?
Cu1A P1A C11A C16A . . . . -9.1(2) ?
C1A P1A C11A C12A . . . . -72.1(2) ?
C21A P1A C11A C12A . . . . 46.1(2) ?
Cu1A P1A C11A C12A . . . . 174.86(15) ?
C16A C11A C12A C13A . . . . -1.5(3) ?
P1A C11A C12A C13A . . . . 174.52(17) ?
C16A C11A C12A C17A . . . . 177.2(2) ?
P1A C11A C12A C17A . . . . -6.7(3) ?
C11A C12A C13A C14A . . . . 1.5(4) ?
C17A C12A C13A C14A . . . . -177.3(2) ?
C12A C13A C14A C15A . . . . -0.5(4) ?
C12A C13A C14A C18A . . . . 177.0(2) ?
C13A C14A C15A C16A . . . . -0.5(4) ?
C18A C14A C15A C16A . . . . -178.1(2) ?
C14A C15A C16A C11A . . . . 0.5(4) ?
C14A C15A C16A C19A . . . . 179.0(2) ?
C12A C11A C16A C15A . . . . 0.5(3) ?
P1A C11A C16A C15A . . . . -175.61(18) ?
C12A C11A C16A C19A . . . . -177.8(2) ?
P1A C11A C16A C19A . . . . 6.0(3) ?
C1A P1A C21A C22A . . . . 177.28(16) ?
C11A P1A C21A C22A . . . . 64.69(18) ?
Cu1A P1A C21A C22A . . . . -67.23(17) ?
C1A P1A C21A C26A . . . . -7.2(2) ?
C11A P1A C21A C26A . . . . -119.8(2) ?
Cu1A P1A C21A C26A . . . . 108.24(19) ?
C26A C21A C22A C23A . . . . 3.3(3) ?
P1A C21A C22A C23A . . . . 179.16(17) ?
C26A C21A C22A C27A . . . . -175.9(2) ?
P1A C21A C22A C27A . . . . -0.1(3) ?
C21A C22A C23A C24A . . . . -0.5(4) ?
C27A C22A C23A C24A . . . . 178.8(2) ?
C22A C23A C24A C25A . . . . -2.3(4) ?
C22A C23A C24A C28A . . . . 177.9(2) ?
C23A C24A C25A C26A . . . . 2.4(4) ?
C28A C24A C25A C26A . . . . -177.8(2) ?
C24A C25A C26A C21A . . . . 0.4(4) ?
C24A C25A C26A C29A . . . . -178.7(2) ?
C22A C21A C26A C25A . . . . -3.3(3) ?
P1A C21A C26A C25A . . . . -178.59(17) ?
C22A C21A C26A C29A . . . . 175.7(2) ?
P1A C21A C26A C29A . . . . 0.4(3) ?
C11B P1B C1B C2B . . . . 11.1(2) ?
C21B P1B C1B C2B . . . . 124.6(2) ?
Cu1B P1B C1B C2B . . . . -117.7(2) ?
P1B C1B C2B C3B . . . . 175.27(19) ?
C1B C2B C3B C4B . . . . -174.3(3) ?
C1B C2B C3B C5B . . . . 7.4(4) ?
C1B P1B C11B C16B . . . . -100.34(19) ?
C21B P1B C11B C16B . . . . 142.81(18) ?
Cu1B P1B C11B C16B . . . . 16.1(2) ?
C1B P1B C11B C12B . . . . 76.8(2) ?
C21B P1B C11B C12B . . . . -40.0(2) ?
Cu1B P1B C11B C12B . . . . -166.75(16) ?
C16B C11B C12B C13B . . . . -1.1(3) ?
P1B C11B C12B C13B . . . . -178.25(17) ?
C16B C11B C12B C17B . . . . 178.9(2) ?
P1B C11B C12B C17B . . . . 1.7(3) ?
C11B C12B C13B C14B . . . . 1.2(4) ?
C17B C12B C13B C14B . . . . -178.8(2) ?
C12B C13B C14B C15B . . . . 0.0(4) ?
C12B C13B C14B C18B . . . . -178.7(2) ?
C13B C14B C15B C16B . . . . -1.3(4) ?
C18B C14B C15B C16B . . . . 177.3(2) ?
C14B C15B C16B C11B . . . . 1.4(4) ?
C14B C15B C16B C19B . . . . -177.5(2) ?
C12B C11B C16B C15B . . . . -0.2(3) ?
P1B C11B C16B C15B . . . . 177.09(18) ?
C12B C11B C16B C19B . . . . 178.7(2) ?
P1B C11B C16B C19B . . . . -4.1(3) ?
C1B P1B C21B C22B . . . . -174.07(17) ?
C11B P1B C21B C22B . . . . -63.35(19) ?
Cu1B P1B C21B C22B . . . . 71.05(17) ?
C1B P1B C21B C26B . . . . 6.9(2) ?
C11B P1B C21B C26B . . . . 117.6(2) ?
Cu1B P1B C21B C26B . . . . -107.96(19) ?
C26B C21B C22B C23B . . . . -3.2(3) ?
P1B C21B C22B C23B . . . . 177.76(18) ?
C26B C21B C22B C27B . . . . 177.5(2) ?
P1B C21B C22B C27B . . . . -1.5(3) ?
C21B C22B C23B C24B . . . . 1.5(4) ?
C27B C22B C23B C24B . . . . -179.2(2) ?
C22B C23B C24B C25B . . . . 0.8(4) ?
C22B C23B C24B C28B . . . . -179.3(3) ?
C23B C24B C25B C26B . . . . -1.5(4) ?
C28B C24B C25B C26B . . . . 178.7(3) ?
C24B C25B C26B C21B . . . . -0.2(4) ?
C24B C25B C26B C29B . . . . -179.3(2) ?
C22B C21B C26B C25B . . . . 2.5(3) ?
P1B C21B C26B C25B . . . . -178.47(17) ?
C22B C21B C26B C29B . . . . -178.4(2) ?
P1B C21B C26B C29B . . . . 0.5(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_erk7913
_database_code_depnum_ccdc_archive 'CCDC 1423879'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 B F10 P'
_chemical_formula_weight         784.50

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2806(4)
_cell_length_b                   12.2184(4)
_cell_length_c                   17.1300(8)
_cell_angle_alpha                75.2510(10)
_cell_angle_beta                 78.7810(10)
_cell_angle_gamma                88.548(3)
_cell_volume                     2238.89(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5073
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_T_max  0.9936
_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            17590
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         24.82
_reflns_number_total             7575
_reflns_number_gt                4121
_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 mesityl group and one phenyl group are disordered over two positions.
 Several restraints (SADI, SAME, ISOR and SIMU) were used in order to 
 improve refinement stability.

 A 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
_platon_squeeze_void_content
1 0.000 0.500 0.186 490 47 ' '

_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)+(0.1846P)²+0.0000P] 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         7575
_refine_ls_number_parameters     634
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1011
_refine_ls_wR_factor_ref         0.3124
_refine_ls_wR_factor_gt          0.2763
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6248(4) 0.9286(4) 0.2453(4) 0.0499(15) Uani 1 1 d . . .
C1 C 0.7639(4) 0.8799(4) 0.2133(3) 0.0464(12) Uani 1 1 d . A .
H1 H 0.7552 0.8022 0.2074 0.056 Uiso 1 1 calc R . .
C2 C 0.8264(4) 0.9548(4) 0.1326(3) 0.0464(12) Uani 1 1 d . . .
H2 H 0.8062 0.9491 0.0830 0.056 Uiso 1 1 calc R . .
C3 C 0.9102(4) 1.0288(4) 0.1321(3) 0.0476(12) Uani 1 1 d . . .
C4 C 0.9350(4) 1.0264(4) 0.2165(3) 0.0539(13) Uani 1 1 d . A .
H4A H 0.8893 1.0837 0.2399 0.065 Uiso 1 1 calc R . .
H4B H 1.0213 1.0368 0.2151 0.065 Uiso 1 1 calc R . .
C5 C 0.9719(5) 1.1166(5) 0.0589(4) 0.0634(15) Uani 1 1 d . . .
H5A H 0.9439 1.1093 0.0104 0.095 Uiso 1 1 calc R . .
H5B H 1.0586 1.1065 0.0514 0.095 Uiso 1 1 calc R . .
H5C H 0.9534 1.1912 0.0674 0.095 Uiso 1 1 calc R . .
C6 C 0.6379(4) 1.0590(4) 0.2448(4) 0.0549(14) Uani 1 1 d . . .
H6 H 0.6482 1.0747 0.2940 0.066 Uiso 1 1 calc R . .
C11 C 1.0104(4) 0.7939(4) 0.2519(3) 0.0519(13) Uani 1 1 d . A .
C12 C 1.0214(4) 0.7201(4) 0.1996(4) 0.0571(14) Uani 1 1 d . . .
C13 C 1.1246(4) 0.6566(4) 0.1903(5) 0.077(2) Uani 1 1 d . . .
H13 H 1.1296 0.6063 0.1564 0.092 Uiso 1 1 calc R . .
C14 C 1.2199(4) 0.6639(5) 0.2284(5) 0.086(2) Uani 1 1 d . . .
C15 C 1.2091(5) 0.7378(5) 0.2788(5) 0.083(2) Uani 1 1 d . . .
H15 H 1.2731 0.7437 0.3055 0.099 Uiso 1 1 calc R . .
C16 C 1.1085(4) 0.8031(4) 0.2919(4) 0.0633(16) Uani 1 1 d . . .
C17 C 0.9272(5) 0.6993(5) 0.1516(4) 0.0686(17) Uani 1 1 d . . .
H17A H 0.9606 0.6513 0.1159 0.103 Uiso 1 1 calc R . .
H17B H 0.9052 0.7710 0.1186 0.103 Uiso 1 1 calc R . .
H17C H 0.8560 0.6623 0.1898 0.103 Uiso 1 1 calc R . .
C18 C 1.3324(6) 0.5927(6) 0.2159(6) 0.110(3) Uani 1 1 d U . .
H18A H 1.4010 0.6298 0.2259 0.165 Uiso 1 1 calc R . .
H18B H 1.3492 0.5847 0.1599 0.165 Uiso 1 1 calc R . .
H18C H 1.3183 0.5184 0.2541 0.165 Uiso 1 1 calc R . .
C19 C 1.1098(5) 0.8766(5) 0.3500(4) 0.0766(18) Uani 1 1 d . . .
H19A H 1.1883 0.8732 0.3657 0.115 Uiso 1 1 calc R . .
H19B H 1.0476 0.8499 0.3988 0.115 Uiso 1 1 calc R . .
H19C H 1.0945 0.9542 0.3231 0.115 Uiso 1 1 calc R . .
P1 P 0.88071(10) 0.88361(10) 0.27242(9) 0.0473(4) Uani 1 1 d D . .
C21 C 0.828(5) 0.858(2) 0.3823(10) 0.051(6) Uani 0.45(4) 1 d PDU A 1
C22 C 0.826(2) 0.9381(16) 0.4289(9) 0.058(6) Uani 0.45(4) 1 d PDU A 1
C23 C 0.778(3) 0.9059(16) 0.5132(10) 0.079(6) Uani 0.45(4) 1 d PDU A 1
H23 H 0.7792 0.9585 0.5446 0.094 Uiso 0.45(4) 1 calc PR A 1
C24 C 0.727(2) 0.7993(15) 0.5520(9) 0.063(5) Uani 0.45(4) 1 d PDU A 1
C25 C 0.738(3) 0.7187(17) 0.5073(11) 0.061(6) Uani 0.45(4) 1 d PDU A 1
H25 H 0.7107 0.6439 0.5340 0.073 Uiso 0.45(4) 1 calc PR A 1
C26 C 0.787(5) 0.7462(18) 0.4235(13) 0.056(6) Uani 0.45(4) 1 d PDU A 1
C27 C 0.877(3) 1.0582(16) 0.3959(18) 0.066(6) Uani 0.45(4) 1 d PDU A 1
H27A H 0.8265 1.1027 0.3605 0.099 Uiso 0.45(4) 1 calc PR A 1
H27B H 0.9586 1.0575 0.3645 0.099 Uiso 0.45(4) 1 calc PR A 1
H27C H 0.8791 1.0913 0.4414 0.099 Uiso 0.45(4) 1 calc PR A 1
C28 C 0.663(3) 0.7650(19) 0.6405(10) 0.092(7) Uani 0.45(4) 1 d PDU A 1
H28A H 0.5987 0.8169 0.6497 0.138 Uiso 0.45(4) 1 calc PR A 1
H28B H 0.7204 0.7672 0.6758 0.138 Uiso 0.45(4) 1 calc PR A 1
H28C H 0.6298 0.6888 0.6530 0.138 Uiso 0.45(4) 1 calc PR A 1
C29 C 0.800(6) 0.649(3) 0.383(2) 0.061(8) Uani 0.45(4) 1 d PDU A 1
H29A H 0.8810 0.6192 0.3822 0.091 Uiso 0.45(4) 1 calc PR A 1
H29B H 0.7878 0.6758 0.3266 0.091 Uiso 0.45(4) 1 calc PR A 1
H29C H 0.7410 0.5898 0.4131 0.091 Uiso 0.45(4) 1 calc PR A 1
C21A C 0.818(5) 0.8474(16) 0.3816(8) 0.056(5) Uani 0.55(4) 1 d PDU A 2
C22A C 0.796(2) 0.9271(14) 0.4296(8) 0.060(5) Uani 0.55(4) 1 d PDU A 2
C23A C 0.7349(19) 0.8914(12) 0.5115(8) 0.066(4) Uani 0.55(4) 1 d PDU A 2
H23A H 0.7254 0.9432 0.5444 0.079 Uiso 0.55(4) 1 calc PR A 2
C24A C 0.688(2) 0.7816(14) 0.5457(9) 0.074(5) Uani 0.55(4) 1 d PDU A 2
C25A C 0.715(2) 0.7035(15) 0.4990(10) 0.066(5) Uani 0.55(4) 1 d PDU A 2
H25A H 0.6897 0.6277 0.5228 0.079 Uiso 0.55(4) 1 calc PR A 2
C26A C 0.779(4) 0.7334(16) 0.4179(11) 0.057(5) Uani 0.55(4) 1 d PDU A 2
C27A C 0.841(2) 1.0497(14) 0.4006(14) 0.068(5) Uani 0.55(4) 1 d PDU A 2
H27D H 0.8035 1.0896 0.3556 0.102 Uiso 0.55(4) 1 calc PR A 2
H27E H 0.9285 1.0522 0.3819 0.102 Uiso 0.55(4) 1 calc PR A 2
H27F H 0.8214 1.0856 0.4457 0.102 Uiso 0.55(4) 1 calc PR A 2
C28A C 0.608(3) 0.7492(17) 0.6303(10) 0.109(6) Uani 0.55(4) 1 d PDU A 2
H28D H 0.5266 0.7327 0.6254 0.163 Uiso 0.55(4) 1 calc PR A 2
H28E H 0.6068 0.8115 0.6560 0.163 Uiso 0.55(4) 1 calc PR A 2
H28F H 0.6395 0.6828 0.6637 0.163 Uiso 0.55(4) 1 calc PR A 2
C29A C 0.799(5) 0.643(2) 0.3707(17) 0.065(7) Uani 0.55(4) 1 d PDU A 2
H29D H 0.8810 0.6170 0.3678 0.098 Uiso 0.55(4) 1 calc PR A 2
H29E H 0.7840 0.6738 0.3155 0.098 Uiso 0.55(4) 1 calc PR A 2
H29F H 0.7429 0.5794 0.3987 0.098 Uiso 0.55(4) 1 calc PR A 2
C31 C 0.5364(4) 0.9183(4) 0.1795(4) 0.0568(14) Uani 1 1 d . . .
F32 F 0.6568(3) 0.8037(3) 0.1013(2) 0.0740(10) Uani 1 1 d . . .
C32 C 0.5543(5) 0.8627(5) 0.1168(4) 0.0642(16) Uani 1 1 d . . .
F33 F 0.5011(4) 0.7997(4) 0.0084(3) 0.1183(15) Uani 1 1 d . . .
C33 C 0.4740(6) 0.8575(6) 0.0680(5) 0.087(2) Uani 1 1 d . . .
F34 F 0.2855(4) 0.9051(5) 0.0307(4) 0.146(2) Uani 1 1 d U . .
C34 C 0.3659(7) 0.9108(7) 0.0772(6) 0.097(2) Uani 1 1 d U . .
F35 F 0.2347(3) 1.0190(4) 0.1509(3) 0.1313(18) Uani 1 1 d U . .
C35 C 0.3405(5) 0.9659(6) 0.1380(6) 0.094(3) Uani 1 1 d . . .
F36 F 0.3875(2) 1.0192(3) 0.2493(3) 0.0936(13) Uani 1 1 d . . .
C36 C 0.4240(5) 0.9683(5) 0.1871(5) 0.0766(19) Uani 1 1 d . . .
C41 C 0.5534(4) 0.8438(4) 0.3336(4) 0.0579(15) Uani 1 1 d . . .
F42 F 0.5762(3) 0.6857(2) 0.2752(2) 0.0720(9) Uani 1 1 d . . .
C42 C 0.5322(4) 0.7290(5) 0.3403(4) 0.0613(15) Uani 1 1 d . . .
F43 F 0.4524(3) 0.5453(3) 0.4089(3) 0.0989(13) Uani 1 1 d . . .
C43 C 0.4676(5) 0.6553(5) 0.4083(5) 0.0703(18) Uani 1 1 d . . .
F44 F 0.3556(3) 0.6199(3) 0.5438(3) 0.1143(15) Uani 1 1 d . . .
C44 C 0.4188(5) 0.6915(5) 0.4755(5) 0.082(2) Uani 1 1 d . . .
F45 F 0.3909(4) 0.8397(4) 0.5418(3) 0.1321(19) Uani 1 1 d U . .
C45 C 0.4372(6) 0.8025(5) 0.4745(5) 0.091(2) Uani 1 1 d . . .
F46 F 0.5115(4) 0.9835(3) 0.4087(3) 0.1114(15) Uani 1 1 d U . .
C46 C 0.5024(5) 0.8748(4) 0.4050(4) 0.080(2) Uani 1 1 d . . .
C7 C 0.6354(4) 1.1470(4) 0.1809(4) 0.0596(14) Uani 1 1 d . B .
H7 H 0.6264 1.1291 0.1321 0.072 Uiso 1 1 calc R . .
C51 C 0.6448(4) 1.2680(4) 0.1759(4) 0.0625(15) Uani 1 1 d DU . .
C52 C 0.6889(19) 1.3077(13) 0.2355(10) 0.084(6) Uani 0.455(17) 1 d PDU B 1
H52 H 0.7206 1.2550 0.2762 0.101 Uiso 0.455(17) 1 calc PR B 1
C53 C 0.6878(18) 1.4210(12) 0.2370(11) 0.076(5) Uani 0.455(17) 1 d PDU B 1
H53 H 0.7207 1.4436 0.2769 0.091 Uiso 0.455(17) 1 calc PR B 1
C54 C 0.6387(19) 1.4998(14) 0.1802(13) 0.070(5) Uani 0.455(17) 1 d PDU B 1
H54 H 0.6304 1.5752 0.1837 0.085 Uiso 0.455(17) 1 calc PR B 1
C55 C 0.6020(17) 1.4650(11) 0.1180(13) 0.084(5) Uani 0.455(17) 1 d PDU B 1
H55 H 0.5801 1.5187 0.0735 0.101 Uiso 0.455(17) 1 calc PR B 1
C56 C 0.5977(17) 1.3517(10) 0.1212(12) 0.082(5) Uani 0.455(17) 1 d PDU B 1
H56 H 0.5596 1.3298 0.0832 0.098 Uiso 0.455(17) 1 calc PR B 1
C52A C 0.6438(13) 1.3145(10) 0.2395(7) 0.061(4) Uani 0.545(17) 1 d PDU B 2
H52A H 0.6444 1.2687 0.2926 0.073 Uiso 0.545(17) 1 calc PR B 2
C53A C 0.6417(15) 1.4311(10) 0.2248(10) 0.077(4) Uani 0.545(17) 1 d PDU B 2
H53A H 0.6305 1.4629 0.2701 0.092 Uiso 0.545(17) 1 calc PR B 2
C54A C 0.6552(17) 1.5025(12) 0.1478(10) 0.077(5) Uani 0.545(17) 1 d PDU B 2
H54A H 0.6597 1.5813 0.1404 0.093 Uiso 0.545(17) 1 calc PR B 2
C55A C 0.6620(15) 1.4571(9) 0.0811(10) 0.084(4) Uani 0.545(17) 1 d PDU B 2
H55A H 0.6694 1.5043 0.0275 0.101 Uiso 0.545(17) 1 calc PR B 2
C56A C 0.6578(15) 1.3400(9) 0.0949(8) 0.079(4) Uani 0.545(17) 1 d PDU B 2
H56A H 0.6635 1.3078 0.0500 0.095 Uiso 0.545(17) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C6 1.602(7) . ?
B1 C41 1.668(8) . ?
B1 C31 1.671(8) . ?
B1 C1 1.703(6) . ?
C1 C2 1.502(7) . ?
C1 P1 1.819(5) . ?
C1 H1 0.9900 . ?
C2 C3 1.322(6) . ?
C2 H2 0.9400 . ?
C3 C5 1.490(7) . ?
C3 C4 1.519(7) . ?
C4 P1 1.820(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.329(7) . ?
C6 H6 0.9400 . ?
C11 C12 1.414(7) . ?
C11 C16 1.429(7) . ?
C11 P1 1.838(4) . ?
C12 C13 1.388(6) . ?
C12 C17 1.525(8) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.388(9) . ?
C14 C18 1.532(7) . ?
C15 C16 1.386(7) . ?
C15 H15 0.9400 . ?
C16 C19 1.504(8) . ?
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 . ?
P1 C21 1.807(12) . ?
P1 C21A 1.809(10) . ?
C21 C22 1.408(12) . ?
C21 C26 1.413(14) . ?
C22 C23 1.399(13) . ?
C22 C27 1.515(13) . ?
C23 C24 1.382(13) . ?
C23 H23 0.9400 . ?
C24 C25 1.383(13) . ?
C24 C28 1.503(13) . ?
C25 C26 1.392(12) . ?
C25 H25 0.9400 . ?
C26 C29 1.514(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C21A C22A 1.414(12) . ?
C21A C26A 1.415(12) . ?
C22A C23A 1.401(11) . ?
C22A C27A 1.521(12) . ?
C23A C24A 1.393(12) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.386(12) . ?
C24A C28A 1.512(12) . ?
C25A C26A 1.397(12) . ?
C25A H25A 0.9400 . ?
C26A C29A 1.518(13) . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C31 C32 1.391(8) . ?
C31 C36 1.391(7) . ?
F32 C32 1.365(6) . ?
C32 C33 1.360(8) . ?
F33 C33 1.368(9) . ?
C33 C34 1.369(10) . ?
F34 C34 1.331(8) . ?
C34 C35 1.361(11) . ?
F35 C35 1.351(8) . ?
C35 C36 1.384(10) . ?
F36 C36 1.358(8) . ?
C41 C46 1.386(8) . ?
C41 C42 1.400(7) . ?
F42 C42 1.357(7) . ?
C42 C43 1.367(8) . ?
F43 C43 1.357(6) . ?
C43 C44 1.350(9) . ?
F44 C44 1.353(7) . ?
C44 C45 1.372(9) . ?
F45 C45 1.352(8) . ?
C45 C46 1.377(8) . ?
F46 C46 1.352(7) . ?
C7 C51 1.464(7) . ?
C7 H7 0.9400 . ?
C51 C52A 1.349(11) . ?
C51 C56 1.373(13) . ?
C51 C52 1.409(12) . ?
C51 C56A 1.423(12) . ?
C52 C53 1.391(13) . ?
C52 H52 0.9400 . ?
C53 C54 1.373(13) . ?
C53 H53 0.9400 . ?
C54 C55 1.378(13) . ?
C54 H54 0.9400 . ?
C55 C56 1.374(13) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C52A C53A 1.382(12) . ?
C52A H52A 0.9400 . ?
C53A C54A 1.367(12) . ?
C53A H53A 0.9400 . ?
C54A C55A 1.380(12) . ?
C54A H54A 0.9400 . ?
C55A C56A 1.391(11) . ?
C55A H55A 0.9400 . ?
C56A H56A 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 B1 C41 115.7(5) . . ?
C6 B1 C31 108.9(4) . . ?
C41 B1 C31 102.7(4) . . ?
C6 B1 C1 109.0(4) . . ?
C41 B1 C1 111.5(4) . . ?
C31 B1 C1 108.7(4) . . ?
C2 C1 B1 111.3(4) . . ?
C2 C1 P1 98.3(3) . . ?
B1 C1 P1 118.5(3) . . ?
C2 C1 H1 109.4 . . ?
B1 C1 H1 109.4 . . ?
P1 C1 H1 109.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C5 126.0(5) . . ?
C2 C3 C4 114.4(5) . . ?
C5 C3 C4 119.4(4) . . ?
C3 C4 P1 100.1(3) . . ?
C3 C4 H4A 111.8 . . ?
P1 C4 H4A 111.8 . . ?
C3 C4 H4B 111.8 . . ?
P1 C4 H4B 111.8 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 125.7(6) . . ?
C7 C6 H6 117.1 . . ?
B1 C6 H6 117.1 . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 P1 125.7(4) . . ?
C16 C11 P1 115.9(4) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 C17 114.5(5) . . ?
C11 C12 C17 126.1(4) . . ?
C14 C13 C12 123.0(6) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 C18 121.2(6) . . ?
C15 C14 C18 121.6(6) . . ?
C16 C15 C14 123.2(5) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C11 118.8(5) . . ?
C15 C16 C19 116.5(5) . . ?
C11 C16 C19 124.7(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 . . ?
C21 P1 C21A 6(2) . . ?
C21 P1 C1 115(2) . . ?
C21A P1 C1 111.0(17) . . ?
C21 P1 C4 117.0(6) . . ?
C21A P1 C4 121.9(6) . . ?
C1 P1 C4 95.0(2) . . ?
C21 P1 C11 109.4(18) . . ?
C21A P1 C11 109.4(15) . . ?
C1 P1 C11 114.8(2) . . ?
C4 P1 C11 104.5(2) . . ?
C22 C21 C26 118.6(12) . . ?
C22 C21 P1 126.1(12) . . ?
C26 C21 P1 115.3(11) . . ?
C23 C22 C21 118.9(13) . . ?
C23 C22 C27 115.7(14) . . ?
C21 C22 C27 125.3(14) . . ?
C24 C23 C22 122.3(14) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 118.3(12) . . ?
C23 C24 C28 123.9(13) . . ?
C25 C24 C28 117.8(13) . . ?
C24 C25 C26 121.3(14) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.2(13) . . ?
C25 C26 C29 116.2(15) . . ?
C21 C26 C29 123.6(14) . . ?
C22A C21A C26A 119.2(11) . . ?
C22A C21A P1 124.1(10) . . ?
C26A C21A P1 116.4(9) . . ?
C23A C22A C21A 119.1(11) . . ?
C23A C22A C27A 116.1(11) . . ?
C21A C22A C27A 124.6(12) . . ?
C24A C23A C22A 122.1(11) . . ?
C24A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
C25A C24A C23A 117.7(11) . . ?
C25A C24A C28A 121.2(12) . . ?
C23A C24A C28A 121.1(12) . . ?
C24A C25A C26A 122.4(13) . . ?
C24A C25A H25A 118.8 . . ?
C26A C25A H25A 118.8 . . ?
C25A C26A C21A 119.1(13) . . ?
C25A C26A C29A 118.2(13) . . ?
C21A C26A C29A 122.6(13) . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24A C28A H28D 109.5 . . ?
C24A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C24A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C32 C31 C36 111.3(6) . . ?
C32 C31 B1 130.3(4) . . ?
C36 C31 B1 118.3(6) . . ?
C33 C32 F32 113.8(6) . . ?
C33 C32 C31 125.3(6) . . ?
F32 C32 C31 120.9(5) . . ?
C32 C33 F33 120.2(7) . . ?
C32 C33 C34 120.6(8) . . ?
F33 C33 C34 119.2(7) . . ?
F34 C34 C35 120.7(8) . . ?
F34 C34 C33 121.4(9) . . ?
C35 C34 C33 117.8(7) . . ?
F35 C35 C34 120.7(7) . . ?
F35 C35 C36 119.5(9) . . ?
C34 C35 C36 119.8(6) . . ?
F36 C36 C35 115.5(6) . . ?
F36 C36 C31 119.3(6) . . ?
C35 C36 C31 125.1(8) . . ?
C46 C41 C42 112.1(5) . . ?
C46 C41 B1 127.0(5) . . ?
C42 C41 B1 120.8(5) . . ?
F42 C42 C43 116.1(5) . . ?
F42 C42 C41 119.2(5) . . ?
C43 C42 C41 124.7(6) . . ?
C44 C43 F43 119.6(6) . . ?
C44 C43 C42 120.1(6) . . ?
F43 C43 C42 120.3(6) . . ?
C43 C44 F44 121.2(6) . . ?
C43 C44 C45 118.8(6) . . ?
F44 C44 C45 119.9(7) . . ?
F45 C45 C44 119.6(6) . . ?
F45 C45 C46 120.7(6) . . ?
C44 C45 C46 119.7(6) . . ?
F46 C46 C45 115.4(6) . . ?
F46 C46 C41 120.1(5) . . ?
C45 C46 C41 124.5(6) . . ?
C6 C7 C51 129.0(6) . . ?
C6 C7 H7 115.5 . . ?
C51 C7 H7 115.5 . . ?
C52A C51 C56 102.6(10) . . ?
C52A C51 C52 21.1(9) . . ?
C56 C51 C52 113.3(10) . . ?
C52A C51 C56A 119.1(8) . . ?
C56 C51 C56A 31.9(7) . . ?
C52 C51 C56A 118.3(10) . . ?
C52A C51 C7 126.2(7) . . ?
C56 C51 C7 124.3(8) . . ?
C52 C51 C7 121.8(8) . . ?
C56A C51 C7 114.7(7) . . ?
C53 C52 C51 123.1(14) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C54 C53 C52 120.1(15) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 118.1(14) . . ?
C53 C54 H54 121.0 . . ?
C55 C54 H54 121.0 . . ?
C56 C55 C54 119.8(14) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C51 C56 C55 124.8(13) . . ?
C51 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
C51 C52A C53A 118.5(11) . . ?
C51 C52A H52A 120.8 . . ?
C53A C52A H52A 120.8 . . ?
C54A C53A C52A 123.5(13) . . ?
C54A C53A H53A 118.3 . . ?
C52A C53A H53A 118.3 . . ?
C53A C54A C55A 118.9(12) . . ?
C53A C54A H54A 120.5 . . ?
C55A C54A H54A 120.5 . . ?
C54A C55A C56A 118.4(12) . . ?
C54A C55A H55A 120.8 . . ?
C56A C55A H55A 120.8 . . ?
C55A C56A C51 121.1(11) . . ?
C55A C56A H56A 119.4 . . ?
C51 C56A H56A 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 B1 C1 C2 -52.6(6) . . . . ?
C41 B1 C1 C2 178.4(4) . . . . ?
C31 B1 C1 C2 66.0(5) . . . . ?
C6 B1 C1 P1 60.2(5) . . . . ?
C41 B1 C1 P1 -68.7(5) . . . . ?
C31 B1 C1 P1 178.8(3) . . . . ?
B1 C1 C2 C3 100.9(5) . . . . ?
P1 C1 C2 C3 -24.2(4) . . . . ?
C1 C2 C3 C5 -173.5(4) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 P1 22.5(4) . . . . ?
C5 C3 C4 P1 -162.3(3) . . . . ?
C41 B1 C6 C7 -145.9(5) . . . . ?
C31 B1 C6 C7 -30.9(6) . . . . ?
C1 B1 C6 C7 87.5(6) . . . . ?
C16 C11 C12 C13 1.8(8) . . . . ?
P1 C11 C12 C13 -179.6(4) . . . . ?
C16 C11 C12 C17 -179.8(5) . . . . ?
P1 C11 C12 C17 -1.1(8) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C17 C12 C13 C14 179.7(6) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C12 C13 C14 C18 -179.7(6) . . . . ?
C13 C14 C15 C16 -0.2(10) . . . . ?
C18 C14 C15 C16 -179.7(7) . . . . ?
C14 C15 C16 C11 0.4(10) . . . . ?
C14 C15 C16 C19 178.5(6) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
P1 C11 C16 C15 -179.9(5) . . . . ?
C12 C11 C16 C19 -179.2(5) . . . . ?
P1 C11 C16 C19 2.1(7) . . . . ?
C2 C1 P1 C21 154.5(10) . . . . ?
B1 C1 P1 C21 34.7(11) . . . . ?
C2 C1 P1 C21A 158.4(8) . . . . ?
B1 C1 P1 C21A 38.6(9) . . . . ?
C2 C1 P1 C4 31.5(3) . . . . ?
B1 C1 P1 C4 -88.4(4) . . . . ?
C2 C1 P1 C11 -77.0(3) . . . . ?
B1 C1 P1 C11 163.2(3) . . . . ?
C3 C4 P1 C21 -153(2) . . . . ?
C3 C4 P1 C21A -150(2) . . . . ?
C3 C4 P1 C1 -31.6(3) . . . . ?
C3 C4 P1 C11 85.5(3) . . . . ?
C12 C11 P1 C21 127.3(13) . . . . ?
C16 C11 P1 C21 -54.1(13) . . . . ?
C12 C11 P1 C21A 121.3(12) . . . . ?
C16 C11 P1 C21A -60.1(12) . . . . ?
C12 C11 P1 C1 -4.2(6) . . . . ?
C16 C11 P1 C1 174.5(4) . . . . ?
C12 C11 P1 C4 -106.7(5) . . . . ?
C16 C11 P1 C4 71.9(4) . . . . ?
C21A P1 C21 C22 -151(38) . . . . ?
C1 P1 C21 C22 -111(5) . . . . ?
C4 P1 C21 C22 -1(6) . . . . ?
C11 P1 C21 C22 118(5) . . . . ?
C21A P1 C21 C26 30(30) . . . . ?
C1 P1 C21 C26 70(5) . . . . ?
C4 P1 C21 C26 -180(4) . . . . ?
C11 P1 C21 C26 -61(5) . . . . ?
C26 C21 C22 C23 -4(7) . . . . ?
P1 C21 C22 C23 177(3) . . . . ?
C26 C21 C22 C27 174(4) . . . . ?
P1 C21 C22 C27 -5(7) . . . . ?
C21 C22 C23 C24 -2(4) . . . . ?
C27 C22 C23 C24 179.6(19) . . . . ?
C22 C23 C24 C25 7(3) . . . . ?
C22 C23 C24 C28 -174(2) . . . . ?
C23 C24 C25 C26 -6(4) . . . . ?
C28 C24 C25 C26 175(3) . . . . ?
C24 C25 C26 C21 0(7) . . . . ?
C24 C25 C26 C29 176(4) . . . . ?
C22 C21 C26 C25 5(8) . . . . ?
P1 C21 C26 C25 -176(4) . . . . ?
C22 C21 C26 C29 -171(5) . . . . ?
P1 C21 C26 C29 8(8) . . . . ?
C21 P1 C21A C22A 37(30) . . . . ?
C1 P1 C21A C22A -104(4) . . . . ?
C4 P1 C21A C22A 6(5) . . . . ?
C11 P1 C21A C22A 128(4) . . . . ?
C21 P1 C21A C26A -149(37) . . . . ?
C1 P1 C21A C26A 70(4) . . . . ?
C4 P1 C21A C26A -180(3) . . . . ?
C11 P1 C21A C26A -58(4) . . . . ?
C26A C21A C22A C23A -1(6) . . . . ?
P1 C21A C22A C23A 173(3) . . . . ?
C26A C21A C22A C27A 175(3) . . . . ?
P1 C21A C22A C27A -11(6) . . . . ?
C21A C22A C23A C24A -4(4) . . . . ?
C27A C22A C23A C24A 179.4(16) . . . . ?
C22A C23A C24A C25A 7(3) . . . . ?
C22A C23A C24A C28A -171.8(17) . . . . ?
C23A C24A C25A C26A -5(4) . . . . ?
C28A C24A C25A C26A 174(3) . . . . ?
C24A C25A C26A C21A 0(6) . . . . ?
C24A C25A C26A C29A -177(3) . . . . ?
C22A C21A C26A C25A 3(7) . . . . ?
P1 C21A C26A C25A -171(3) . . . . ?
C22A C21A C26A C29A 180(4) . . . . ?
P1 C21A C26A C29A 5(7) . . . . ?
C6 B1 C31 C32 130.1(5) . . . . ?
C41 B1 C31 C32 -106.7(6) . . . . ?
C1 B1 C31 C32 11.5(7) . . . . ?
C6 B1 C31 C36 -52.3(6) . . . . ?
C41 B1 C31 C36 70.9(5) . . . . ?
C1 B1 C31 C36 -170.9(4) . . . . ?
C36 C31 C32 C33 0.5(8) . . . . ?
B1 C31 C32 C33 178.3(5) . . . . ?
C36 C31 C32 F32 -177.2(4) . . . . ?
B1 C31 C32 F32 0.5(8) . . . . ?
F32 C32 C33 F33 -1.7(8) . . . . ?
C31 C32 C33 F33 -179.6(5) . . . . ?
F32 C32 C33 C34 178.9(5) . . . . ?
C31 C32 C33 C34 0.9(10) . . . . ?
C32 C33 C34 F34 -178.9(6) . . . . ?
F33 C33 C34 F34 1.6(10) . . . . ?
C32 C33 C34 C35 -1.8(10) . . . . ?
F33 C33 C34 C35 178.8(6) . . . . ?
F34 C34 C35 F35 -2.1(11) . . . . ?
C33 C34 C35 F35 -179.2(5) . . . . ?
F34 C34 C35 C36 178.3(5) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
F35 C35 C36 F36 4.3(8) . . . . ?
C34 C35 C36 F36 -176.1(6) . . . . ?
F35 C35 C36 C31 -179.2(5) . . . . ?
C34 C35 C36 C31 0.4(10) . . . . ?
C32 C31 C36 F36 175.2(5) . . . . ?
B1 C31 C36 F36 -2.9(7) . . . . ?
C32 C31 C36 C35 -1.2(8) . . . . ?
B1 C31 C36 C35 -179.3(5) . . . . ?
C6 B1 C41 C46 1.7(8) . . . . ?
C31 B1 C41 C46 -116.7(6) . . . . ?
C1 B1 C41 C46 127.1(6) . . . . ?
C6 B1 C41 C42 177.3(4) . . . . ?
C31 B1 C41 C42 58.9(5) . . . . ?
C1 B1 C41 C42 -57.3(6) . . . . ?
C46 C41 C42 F42 179.8(5) . . . . ?
B1 C41 C42 F42 3.6(7) . . . . ?
C46 C41 C42 C43 0.8(8) . . . . ?
B1 C41 C42 C43 -175.4(5) . . . . ?
F42 C42 C43 C44 -178.9(5) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
F42 C42 C43 F43 1.2(7) . . . . ?
C41 C42 C43 F43 -179.8(5) . . . . ?
F43 C43 C44 F44 0.6(9) . . . . ?
C42 C43 C44 F44 -179.3(5) . . . . ?
F43 C43 C44 C45 178.7(5) . . . . ?
C42 C43 C44 C45 -1.2(9) . . . . ?
C43 C44 C45 F45 -178.7(6) . . . . ?
F44 C44 C45 F45 -0.7(10) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
F44 C44 C45 C46 179.5(6) . . . . ?
F45 C45 C46 F46 -2.5(10) . . . . ?
C44 C45 C46 F46 177.4(6) . . . . ?
F45 C45 C46 C41 179.7(6) . . . . ?
C44 C45 C46 C41 -0.5(11) . . . . ?
C42 C41 C46 F46 -178.4(5) . . . . ?
B1 C41 C46 F46 -2.4(9) . . . . ?
C42 C41 C46 C45 -0.6(9) . . . . ?
B1 C41 C46 C45 175.3(6) . . . . ?
B1 C6 C7 C51 178.9(5) . . . . ?
C6 C7 C51 C52A -8.4(11) . . . . ?
C6 C7 C51 C56 -154.2(12) . . . . ?
C6 C7 C51 C52 16.5(13) . . . . ?
C6 C7 C51 C56A 170.7(9) . . . . ?
C52A C51 C52 C53 -65(3) . . . . ?
C56 C51 C52 C53 -2(2) . . . . ?
C56A C51 C52 C53 33(2) . . . . ?
C7 C51 C52 C53 -173.4(13) . . . . ?
C51 C52 C53 C54 2(3) . . . . ?
C52 C53 C54 C55 -6(3) . . . . ?
C53 C54 C55 C56 10(3) . . . . ?
C52A C51 C56 C55 25.2(19) . . . . ?
C52 C51 C56 C55 6(2) . . . . ?
C56A C51 C56 C55 -101(2) . . . . ?
C7 C51 C56 C55 177.5(13) . . . . ?
C54 C55 C56 C51 -11(3) . . . . ?
C56 C51 C52A C53A -22.2(15) . . . . ?
C52 C51 C52A C53A 101(3) . . . . ?
C56A C51 C52A C53A 7.1(16) . . . . ?
C7 C51 C52A C53A -173.8(9) . . . . ?
C51 C52A C53A C54A -8(2) . . . . ?
C52A C53A C54A C55A 5(3) . . . . ?
C53A C54A C55A C56A -1(2) . . . . ?
C54A C55A C56A C51 1(2) . . . . ?
C52A C51 C56A C55A -3.9(17) . . . . ?
C56 C51 C56A C55A 61.1(18) . . . . ?
C52 C51 C56A C55A -27.9(17) . . . . ?
C7 C51 C56A C55A 177.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.82
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_erk7877
_database_code_depnum_ccdc_archive 'CCDC 1423880'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H46 B F10 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         842.62

_chemical_melting_point          ?

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

_cell_length_a                   11.2089(2)
_cell_length_b                   30.0074(6)
_cell_length_c                   12.2976(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.0730(10)
_cell_angle_gamma                90
_cell_volume                     4120.09(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.9453
_cell_measurement_theta_max      66.5988
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752

_exptl_absorpt_coefficient_mu    1.277
_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  0.85
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

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

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            71754
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_full        66.62
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             7294
_reflns_number_gt                6053
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1010
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+2.4996P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.66911(17) 0.60953(7) 0.80612(16) 0.0201(4) Uani d . . . 1 . .
C C1 0.79659(14) 0.58121(6) 0.78807(13) 0.0179(4) Uani d . . . 1 . .
H H1 0.779 0.5577 0.7312 0.022 Uiso calc U . R 1 . .
P P1 0.92729(4) 0.61260(2) 0.75651(3) 0.01650(11) Uani d . . . 1 . .
C C2 0.84991(15) 0.55954(6) 0.89250(14) 0.0204(4) Uani d . . . 1 . .
H H2 0.8171 0.5327 0.9179 0.024 Uiso calc U . R 1 . .
C C3 0.94327(15) 0.57869(6) 0.94815(14) 0.0212(4) Uani d . . . 1 . .
C C4 0.98544(15) 0.62151(6) 0.89810(14) 0.0208(4) Uani d . . . 1 . .
H H4A 1.0738 0.6241 0.9058 0.025 Uiso calc U . R 1 . .
H H4B 0.9497 0.6482 0.9299 0.025 Uiso calc U . R 1 . .
C C5 1.00376(17) 0.56282(7) 1.05454(15) 0.0292(4) Uani d . . . 1 . .
H H5A 0.9606 0.537 1.0801 0.044 Uiso calc U . R 1 . .
H H5B 1.0038 0.5868 1.1087 0.044 Uiso calc U . R 1 . .
H H5C 1.0865 0.5543 1.0445 0.044 Uiso calc U . R 1 . .
C C6 0.69247(15) 0.64558(7) 0.90299(14) 0.0232(4) Uani d . . . 1 . .
H H6 0.7084 0.6753 0.8818 0.028 Uiso calc U . R 1 . .
C C7 0.69177(17) 0.63800(7) 1.00926(15) 0.0289(4) Uani d . . . 1 . .
H H7 0.6789 0.608 1.03 0.035 Uiso calc U . R 1 . .
C C8 0.70920(18) 0.67171(8) 1.10189(16) 0.0361(5) Uani d . . . 1 . .
C C9 0.6165(2) 0.66220(9) 1.18228(18) 0.0466(6) Uani d . . . 1 . .
H H9A 0.5359 0.6647 1.1447 0.07 Uiso calc U . R 1 . .
H H9B 0.6254 0.6838 1.2422 0.07 Uiso calc U . R 1 . .
H H9C 0.6284 0.632 1.2116 0.07 Uiso calc U . R 1 . .
C C10 0.8351(2) 0.66716(11) 1.15930(19) 0.0548(7) Uani d . . . 1 . .
H H10A 0.8452 0.6372 1.1906 0.082 Uiso calc U . R 1 . .
H H10B 0.8466 0.6894 1.2176 0.082 Uiso calc U . R 1 . .
H H10C 0.8944 0.6719 1.1065 0.082 Uiso calc U . R 1 . .
C C11 0.6933(2) 0.72000(8) 1.0614(2) 0.0493(6) Uani d . . . 1 . .
H H11A 0.7562 0.7272 1.0138 0.074 Uiso calc U . R 1 . .
H H11B 0.6987 0.7403 1.1241 0.074 Uiso calc U . R 1 . .
H H11C 0.6147 0.7232 1.0205 0.074 Uiso calc U . R 1 . .
C C21 1.04607(15) 0.58025(6) 0.69964(13) 0.0178(4) Uani d . . . 1 . .
C C22 1.04003(15) 0.53423(6) 0.67410(14) 0.0195(4) Uani d . . . 1 . .
C C23 1.13893(16) 0.51406(6) 0.63390(14) 0.0224(4) Uani d . . . 1 . .
H H23 1.1349 0.4831 0.6176 0.027 Uiso calc U . R 1 . .
C C24 1.24334(16) 0.53700(7) 0.61640(14) 0.0238(4) Uani d . . . 1 . .
C C25 1.24753(16) 0.58187(6) 0.64153(14) 0.0229(4) Uani d . . . 1 . .
H H25 1.318 0.5981 0.63 0.028 Uiso calc U . R 1 . .
C C26 1.15270(16) 0.60417(6) 0.68299(13) 0.0204(4) Uani d . . . 1 . .
C C27 0.93437(16) 0.50350(6) 0.68491(15) 0.0235(4) Uani d . . . 1 . .
H H27A 0.867 0.5129 0.6338 0.035 Uiso calc U . R 1 . .
H H27B 0.9109 0.5049 0.7597 0.035 Uiso calc U . R 1 . .
H H27C 0.957 0.4729 0.6682 0.035 Uiso calc U . R 1 . .
C C28 1.34660(17) 0.51352(7) 0.57166(17) 0.0319(5) Uani d . . . 1 . .
H H28A 1.354 0.5235 0.4967 0.048 Uiso calc U . R 1 . .
H H28B 1.3327 0.4813 0.572 0.048 Uiso calc U . R 1 . .
H H28C 1.4206 0.5204 0.617 0.048 Uiso calc U . R 1 . .
C C29 1.17195(17) 0.65334(6) 0.70591(16) 0.0268(4) Uani d . . . 1 . .
H H29A 1.257 0.6606 0.7038 0.04 Uiso calc U . R 1 . .
H H29B 1.1469 0.6604 0.7783 0.04 Uiso calc U . R 1 . .
H H29C 1.1244 0.6709 0.6505 0.04 Uiso calc U . R 1 . .
C C31 0.89295(15) 0.65952(6) 0.66528(14) 0.0190(4) Uani d . . . 1 . .
C C32 0.85982(15) 0.64882(6) 0.55441(14) 0.0198(4) Uani d . . . 1 . .
C C33 0.83085(17) 0.68320(7) 0.48085(15) 0.0272(4) Uani d . . . 1 . .
H H33 0.8073 0.676 0.4069 0.033 Uiso calc U . R 1 . .
C C34 0.83511(18) 0.72759(7) 0.51171(17) 0.0316(4) Uani d . . . 1 . .
C C35 0.86878(17) 0.73735(6) 0.62010(16) 0.0280(4) Uani d . . . 1 . .
H H35 0.8723 0.7677 0.6422 0.034 Uiso calc U . R 1 . .
C C36 0.89771(16) 0.70461(6) 0.69811(15) 0.0235(4) Uani d . . . 1 . .
C C37 0.85613(16) 0.60223(6) 0.50847(14) 0.0223(4) Uani d . . . 1 . .
H H37A 0.803 0.6015 0.4408 0.033 Uiso calc U . R 1 . .
H H37B 0.8261 0.5817 0.5616 0.033 Uiso calc U . R 1 . .
H H37C 0.937 0.5932 0.4931 0.033 Uiso calc U . R 1 . .
C C38 0.8042(3) 0.76411(8) 0.4297(2) 0.0495(6) Uani d . . . 1 . .
H H38A 0.7535 0.7863 0.4616 0.074 Uiso calc U . R 1 . .
H H38B 0.7611 0.7514 0.3642 0.074 Uiso calc U . R 1 . .
H H38C 0.878 0.7784 0.4101 0.074 Uiso calc U . R 1 . .
C C39 0.9343(2) 0.72055(7) 0.81251(16) 0.0325(5) Uani d . . . 1 . .
H H39A 0.938 0.7532 0.8133 0.049 Uiso calc U . R 1 . .
H H39B 1.0132 0.7084 0.8371 0.049 Uiso calc U . R 1 . .
H H39C 0.8754 0.7105 0.8615 0.049 Uiso calc U . R 1 . .
C C41 0.56423(15) 0.57350(6) 0.83794(14) 0.0217(4) Uani d . . . 1 . .
C C42 0.56257(16) 0.52730(7) 0.83171(14) 0.0234(4) Uani d . . . 1 . .
F F42 0.65594(9) 0.50420(4) 0.79583(9) 0.0276(2) Uani d . . . 1 . .
C C43 0.46867(17) 0.50051(7) 0.85751(16) 0.0294(4) Uani d . . . 1 . .
F F43 0.47526(11) 0.45592(4) 0.84828(11) 0.0418(3) Uani d . . . 1 . .
C C44 0.36755(17) 0.51995(8) 0.89235(16) 0.0341(5) Uani d . . . 1 . .
F F44 0.27466(11) 0.49447(5) 0.91679(11) 0.0495(4) Uani d . . . 1 . .
C C45 0.36274(16) 0.56523(8) 0.89973(16) 0.0327(5) Uani d . . . 1 . .
F F45 0.26372(10) 0.58514(5) 0.93228(10) 0.0463(3) Uani d . . . 1 . .
C C46 0.45742(16) 0.59096(7) 0.87149(15) 0.0265(4) Uani d . . . 1 . .
F F46 0.44051(9) 0.63541(4) 0.87386(9) 0.0337(3) Uani d . . . 1 . .
C C51 0.61126(15) 0.63138(6) 0.68835(14) 0.0197(4) Uani d . . . 1 . .
C C52 0.58659(15) 0.60383(6) 0.59807(14) 0.0193(4) Uani d . . . 1 . .
F F52 0.61343(9) 0.55981(3) 0.60619(8) 0.0225(2) Uani d . . . 1 . .
C C53 0.53445(16) 0.61726(6) 0.49720(14) 0.0225(4) Uani d . . . 1 . .
F F53 0.51619(10) 0.58814(4) 0.41438(8) 0.0309(3) Uani d . . . 1 . .
C C54 0.50226(16) 0.66103(6) 0.48206(14) 0.0246(4) Uani d . . . 1 . .
F F54 0.45227(10) 0.67515(4) 0.38523(9) 0.0350(3) Uani d . . . 1 . .
C C55 0.52367(17) 0.69016(6) 0.56788(16) 0.0278(4) Uani d . . . 1 . .
F F55 0.49425(12) 0.73345(4) 0.55390(10) 0.0420(3) Uani d . . . 1 . .
C C56 0.57621(17) 0.67517(6) 0.66736(15) 0.0253(4) Uani d . . . 1 . .
F F56 0.59103(11) 0.70701(4) 0.74511(9) 0.0378(3) Uani d . . . 1 . .
C C61 0.1494(2) 0.64344(11) 0.3805(2) 0.0572(7) Uani d . . . 1 . .
H H61 0.1216 0.6426 0.4512 0.069 Uiso calc U . R 1 . .
C C62 0.2144(2) 0.60852(9) 0.3453(2) 0.0567(8) Uani d . . . 1 . .
H H62 0.231 0.5835 0.3915 0.068 Uiso calc U . R 1 . .
C C63 0.2564(2) 0.60939(8) 0.2422(2) 0.0527(7) Uani d . . . 1 . .
H H63 0.3021 0.5853 0.218 0.063 Uiso calc U . R 1 . .
C C64 0.2306(2) 0.64588(8) 0.1753(2) 0.0434(5) Uani d . . . 1 . .
H H64 0.2583 0.6471 0.1046 0.052 Uiso calc U . R 1 . .
C C65 0.1644(2) 0.68036(8) 0.2123(2) 0.0448(6) Uani d . . . 1 . .
H H65 0.1459 0.7053 0.1662 0.054 Uiso calc U . R 1 . .
C C66 0.1242(2) 0.67951(10) 0.3148(2) 0.0520(6) Uani d . . . 1 . .
H H66 0.0794 0.7038 0.3396 0.062 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C6 . 1.613(3) ?
B1 C51 . 1.668(3) ?
B1 C41 . 1.669(3) ?
B1 C1 . 1.694(2) ?
C1 C2 . 1.514(2) ?
C1 P1 . 1.8125(17) ?
C1 H1 . 1.0 ?
P1 C31 . 1.8203(18) ?
P1 C4 . 1.8241(17) ?
P1 C21 . 1.8353(17) ?
C2 C3 . 1.329(3) ?
C2 H2 . 0.95 ?
C3 C5 . 1.497(2) ?
C3 C4 . 1.518(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.327(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.523(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.523(3) ?
C8 C10 . 1.527(3) ?
C8 C11 . 1.538(4) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C21 C22 . 1.417(2) ?
C21 C26 . 1.424(2) ?
C22 C23 . 1.392(2) ?
C22 C27 . 1.516(2) ?
C23 C24 . 1.391(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.381(3) ?
C24 C28 . 1.501(3) ?
C25 C26 . 1.390(3) ?
C25 H25 . 0.95 ?
C26 C29 . 1.514(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 . 1.412(3) ?
C31 C32 . 1.418(2) ?
C32 C33 . 1.391(3) ?
C32 C37 . 1.507(2) ?
C33 C34 . 1.385(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.384(3) ?
C34 C38 . 1.508(3) ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.95 ?
C36 C39 . 1.508(3) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C42 . 1.389(3) ?
C41 C46 . 1.402(3) ?
C42 F42 . 1.361(2) ?
C42 C43 . 1.383(3) ?
C43 F43 . 1.345(2) ?
C43 C44 . 1.376(3) ?
C44 F44 . 1.347(2) ?
C44 C45 . 1.363(3) ?
C45 F45 . 1.352(2) ?
C45 C46 . 1.381(3) ?
C46 F46 . 1.348(2) ?
C51 C56 . 1.389(3) ?
C51 C52 . 1.392(2) ?
C52 F52 . 1.357(2) ?
C52 C53 . 1.384(2) ?
C53 F53 . 1.344(2) ?
C53 C54 . 1.370(3) ?
C54 F54 . 1.339(2) ?
C54 C55 . 1.375(3) ?
C55 F55 . 1.347(2) ?
C55 C56 . 1.385(3) ?
C56 F56 . 1.351(2) ?
C61 C66 . 1.365(4) ?
C61 C62 . 1.368(4) ?
C61 H61 . 0.95 ?
C62 C63 . 1.390(4) ?
C62 H62 . 0.95 ?
C63 C64 . 1.385(4) ?
C63 H63 . 0.95 ?
C64 C65 . 1.374(4) ?
C64 H64 . 0.95 ?
C65 C66 . 1.376(4) ?
C65 H65 . 0.95 ?
C66 H66 . 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
C6 B1 C51 . . 113.75(15) ?
C6 B1 C41 . . 109.44(14) ?
C51 B1 C41 . . 103.33(13) ?
C6 B1 C1 . . 110.45(14) ?
C51 B1 C1 . . 110.56(13) ?
C41 B1 C1 . . 109.00(15) ?
C2 C1 B1 . . 112.24(13) ?
C2 C1 P1 . . 97.98(11) ?
B1 C1 P1 . . 118.33(12) ?
C2 C1 H1 . . 109.2 ?
B1 C1 H1 . . 109.2 ?
P1 C1 H1 . . 109.2 ?
C1 P1 C31 . . 113.77(8) ?
C1 P1 C4 . . 95.69(8) ?
C31 P1 C4 . . 120.88(8) ?
C1 P1 C21 . . 115.73(8) ?
C31 P1 C21 . . 107.17(8) ?
C4 P1 C21 . . 103.37(8) ?
C3 C2 C1 . . 119.00(16) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C5 . . 125.98(17) ?
C2 C3 C4 . . 114.60(16) ?
C5 C3 C4 . . 119.36(16) ?
C3 C4 P1 . . 99.51(12) ?
C3 C4 H4A . . 111.9 ?
P1 C4 H4A . . 111.9 ?
C3 C4 H4B . . 111.9 ?
P1 C4 H4B . . 111.9 ?
H4A C4 H4B . . 109.6 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 B1 . . 126.69(18) ?
C7 C6 H6 . . 116.7 ?
B1 C6 H6 . . 116.7 ?
C6 C7 C8 . . 127.7(2) ?
C6 C7 H7 . . 116.2 ?
C8 C7 H7 . . 116.2 ?
C7 C8 C9 . . 108.14(18) ?
C7 C8 C10 . . 109.79(18) ?
C9 C8 C10 . . 109.82(19) ?
C7 C8 C11 . . 112.34(18) ?
C9 C8 C11 . . 108.67(19) ?
C10 C8 C11 . . 108.1(2) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C22 C21 C26 . . 118.92(15) ?
C22 C21 P1 . . 125.31(13) ?
C26 C21 P1 . . 115.75(13) ?
C23 C22 C21 . . 118.61(16) ?
C23 C22 C27 . . 114.81(16) ?
C21 C22 C27 . . 126.57(15) ?
C24 C23 C22 . . 123.18(17) ?
C24 C23 H23 . . 118.4 ?
C22 C23 H23 . . 118.4 ?
C25 C24 C23 . . 117.41(16) ?
C25 C24 C28 . . 121.86(17) ?
C23 C24 C28 . . 120.73(18) ?
C24 C25 C26 . . 122.63(17) ?
C24 C25 H25 . . 118.7 ?
C26 C25 H25 . . 118.7 ?
C25 C26 C21 . . 119.25(17) ?
C25 C26 C29 . . 115.87(16) ?
C21 C26 C29 . . 124.88(16) ?
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 . . 119.48(16) ?
C36 C31 P1 . . 124.37(13) ?
C32 C31 P1 . . 116.14(13) ?
C33 C32 C31 . . 118.91(17) ?
C33 C32 C37 . . 116.55(16) ?
C31 C32 C37 . . 124.53(16) ?
C34 C33 C32 . . 122.32(18) ?
C34 C33 H33 . . 118.8 ?
C32 C33 H33 . . 118.8 ?
C35 C34 C33 . . 117.85(18) ?
C35 C34 C38 . . 121.1(2) ?
C33 C34 C38 . . 121.0(2) ?
C34 C35 C36 . . 122.81(18) ?
C34 C35 H35 . . 118.6 ?
C36 C35 H35 . . 118.6 ?
C35 C36 C31 . . 118.62(17) ?
C35 C36 C39 . . 116.56(17) ?
C31 C36 C39 . . 124.82(17) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C36 C39 H39A . . 109.5 ?
C36 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C36 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C42 C41 C46 . . 112.44(17) ?
C42 C41 B1 . . 129.80(16) ?
C46 C41 B1 . . 117.68(17) ?
F42 C42 C43 . . 113.64(17) ?
F42 C42 C41 . . 121.30(16) ?
C43 C42 C41 . . 125.05(18) ?
F43 C43 C44 . . 120.04(18) ?
F43 C43 C42 . . 120.66(18) ?
C44 C43 C42 . . 119.3(2) ?
F44 C44 C45 . . 120.99(19) ?
F44 C44 C43 . . 120.2(2) ?
C45 C44 C43 . . 118.79(18) ?
F45 C45 C44 . . 119.91(18) ?
F45 C45 C46 . . 119.8(2) ?
C44 C45 C46 . . 120.30(18) ?
F46 C46 C45 . . 115.79(17) ?
F46 C46 C41 . . 120.10(17) ?
C45 C46 C41 . . 124.1(2) ?
C56 C51 C52 . . 112.37(16) ?
C56 C51 B1 . . 127.96(16) ?
C52 C51 B1 . . 119.57(15) ?
F52 C52 C53 . . 115.03(15) ?
F52 C52 C51 . . 119.50(15) ?
C53 C52 C51 . . 125.46(17) ?
F53 C53 C54 . . 119.98(16) ?
F53 C53 C52 . . 120.92(17) ?
C54 C53 C52 . . 119.10(17) ?
F54 C54 C53 . . 120.57(17) ?
F54 C54 C55 . . 120.81(17) ?
C53 C54 C55 . . 118.62(16) ?
F55 C55 C54 . . 119.39(17) ?
F55 C55 C56 . . 120.39(18) ?
C54 C55 C56 . . 120.21(17) ?
F56 C56 C55 . . 114.29(17) ?
F56 C56 C51 . . 121.48(16) ?
C55 C56 C51 . . 124.22(17) ?
C66 C61 C62 . . 120.5(3) ?
C66 C61 H61 . . 119.7 ?
C62 C61 H61 . . 119.7 ?
C61 C62 C63 . . 120.4(2) ?
C61 C62 H62 . . 119.8 ?
C63 C62 H62 . . 119.8 ?
C64 C63 C62 . . 119.1(3) ?
C64 C63 H63 . . 120.4 ?
C62 C63 H63 . . 120.4 ?
C65 C64 C63 . . 119.3(2) ?
C65 C64 H64 . . 120.3 ?
C63 C64 H64 . . 120.3 ?
C64 C65 C66 . . 121.3(2) ?
C64 C65 H65 . . 119.4 ?
C66 C65 H65 . . 119.4 ?
C61 C66 C65 . . 119.3(3) ?
C61 C66 H66 . . 120.3 ?
C65 C66 H66 . . 120.3 ?

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
C6 B1 C1 C2 . . . . 55.1(2) ?
C51 B1 C1 C2 . . . . -178.14(14) ?
C41 B1 C1 C2 . . . . -65.22(18) ?
C6 B1 C1 P1 . . . . -57.95(18) ?
C51 B1 C1 P1 . . . . 68.85(17) ?
C41 B1 C1 P1 . . . . -178.23(11) ?
C2 C1 P1 C31 . . . . -158.79(11) ?
B1 C1 P1 C31 . . . . -38.14(15) ?
C2 C1 P1 C4 . . . . -31.39(12) ?
B1 C1 P1 C4 . . . . 89.26(13) ?
C2 C1 P1 C21 . . . . 76.43(12) ?
B1 C1 P1 C21 . . . . -162.92(12) ?
B1 C1 C2 C3 . . . . -101.90(18) ?
P1 C1 C2 C3 . . . . 23.20(18) ?
C1 C2 C3 C5 . . . . 177.53(16) ?
C1 C2 C3 C4 . . . . 0.3(2) ?
C2 C3 C4 P1 . . . . -23.54(18) ?
C5 C3 C4 P1 . . . . 159.02(14) ?
C1 P1 C4 C3 . . . . 32.29(12) ?
C31 P1 C4 C3 . . . . 154.40(10) ?
C21 P1 C4 C3 . . . . -85.88(12) ?
C51 B1 C6 C7 . . . . 151.67(18) ?
C41 B1 C6 C7 . . . . 36.7(2) ?
C1 B1 C6 C7 . . . . -83.3(2) ?
B1 C6 C7 C8 . . . . -177.67(17) ?
C6 C7 C8 C9 . . . . 136.4(2) ?
C6 C7 C8 C10 . . . . -103.8(3) ?
C6 C7 C8 C11 . . . . 16.5(3) ?
C1 P1 C21 C22 . . . . 3.44(18) ?
C31 P1 C21 C22 . . . . -124.67(15) ?
C4 P1 C21 C22 . . . . 106.60(15) ?
C1 P1 C21 C26 . . . . -175.17(12) ?
C31 P1 C21 C26 . . . . 56.72(14) ?
C4 P1 C21 C26 . . . . -72.01(14) ?
C26 C21 C22 C23 . . . . 0.2(2) ?
P1 C21 C22 C23 . . . . -178.39(13) ?
C26 C21 C22 C27 . . . . -179.20(16) ?
P1 C21 C22 C27 . . . . 2.2(3) ?
C21 C22 C23 C24 . . . . -0.7(3) ?
C27 C22 C23 C24 . . . . 178.77(16) ?
C22 C23 C24 C25 . . . . 0.5(3) ?
C22 C23 C24 C28 . . . . -179.31(17) ?
C23 C24 C25 C26 . . . . 0.1(3) ?
C28 C24 C25 C26 . . . . 179.97(17) ?
C24 C25 C26 C21 . . . . -0.6(3) ?
C24 C25 C26 C29 . . . . -179.89(17) ?
C22 C21 C26 C25 . . . . 0.4(2) ?
P1 C21 C26 C25 . . . . 179.13(13) ?
C22 C21 C26 C29 . . . . 179.67(17) ?
P1 C21 C26 C29 . . . . -1.6(2) ?
C1 P1 C31 C36 . . . . 106.94(16) ?
C4 P1 C31 C36 . . . . -5.99(19) ?
C21 P1 C31 C36 . . . . -123.82(15) ?
C1 P1 C31 C32 . . . . -73.21(14) ?
C4 P1 C31 C32 . . . . 173.86(12) ?
C21 P1 C31 C32 . . . . 56.03(14) ?
C36 C31 C32 C33 . . . . -1.0(2) ?
P1 C31 C32 C33 . . . . 179.11(13) ?
C36 C31 C32 C37 . . . . 177.49(16) ?
P1 C31 C32 C37 . . . . -2.4(2) ?
C31 C32 C33 C34 . . . . 1.1(3) ?
C37 C32 C33 C34 . . . . -177.54(18) ?
C32 C33 C34 C35 . . . . -0.5(3) ?
C32 C33 C34 C38 . . . . 179.4(2) ?
C33 C34 C35 C36 . . . . -0.2(3) ?
C38 C34 C35 C36 . . . . 179.9(2) ?
C34 C35 C36 C31 . . . . 0.2(3) ?
C34 C35 C36 C39 . . . . 179.20(18) ?
C32 C31 C36 C35 . . . . 0.4(2) ?
P1 C31 C36 C35 . . . . -179.76(14) ?
C32 C31 C36 C39 . . . . -178.48(17) ?
P1 C31 C36 C39 . . . . 1.4(3) ?
C6 B1 C41 C42 . . . . -133.39(19) ?
C51 B1 C41 C42 . . . . 105.1(2) ?
C1 B1 C41 C42 . . . . -12.5(2) ?
C6 B1 C41 C46 . . . . 50.1(2) ?
C51 B1 C41 C46 . . . . -71.39(19) ?
C1 B1 C41 C46 . . . . 171.02(15) ?
C46 C41 C42 F42 . . . . 176.96(15) ?
B1 C41 C42 F42 . . . . 0.3(3) ?
C46 C41 C42 C43 . . . . -1.4(3) ?
B1 C41 C42 C43 . . . . -178.04(17) ?
F42 C42 C43 F43 . . . . 1.2(2) ?
C41 C42 C43 F43 . . . . 179.65(17) ?
F42 C42 C43 C44 . . . . -178.47(16) ?
C41 C42 C43 C44 . . . . 0.0(3) ?
F43 C43 C44 F44 . . . . -0.3(3) ?
C42 C43 C44 F44 . . . . 179.32(17) ?
F43 C43 C44 C45 . . . . -179.24(17) ?
C42 C43 C44 C45 . . . . 0.4(3) ?
F44 C44 C45 F45 . . . . 0.2(3) ?
C43 C44 C45 F45 . . . . 179.07(17) ?
F44 C44 C45 C46 . . . . -178.20(17) ?
C43 C44 C45 C46 . . . . 0.7(3) ?
F45 C45 C46 F46 . . . . -3.1(3) ?
C44 C45 C46 F46 . . . . 175.28(17) ?
F45 C45 C46 C41 . . . . 179.28(16) ?
C44 C45 C46 C41 . . . . -2.4(3) ?
C42 C41 C46 F46 . . . . -174.97(15) ?
B1 C41 C46 F46 . . . . 2.1(2) ?
C42 C41 C46 C45 . . . . 2.6(3) ?
B1 C41 C46 C45 . . . . 179.65(17) ?
C6 B1 C51 C56 . . . . -3.8(3) ?
C41 B1 C51 C56 . . . . 114.7(2) ?
C1 B1 C51 C56 . . . . -128.77(19) ?
C6 B1 C51 C52 . . . . -179.90(15) ?
C41 B1 C51 C52 . . . . -61.35(19) ?
C1 B1 C51 C52 . . . . 55.2(2) ?
C56 C51 C52 F52 . . . . -178.72(15) ?
B1 C51 C52 F52 . . . . -2.1(2) ?
C56 C51 C52 C53 . . . . 0.7(3) ?
B1 C51 C52 C53 . . . . 177.33(16) ?
F52 C52 C53 F53 . . . . -1.8(2) ?
C51 C52 C53 F53 . . . . 178.83(16) ?
F52 C52 C53 C54 . . . . 178.82(15) ?
C51 C52 C53 C54 . . . . -0.6(3) ?
F53 C53 C54 F54 . . . . 0.2(3) ?
C52 C53 C54 F54 . . . . 179.60(16) ?
F53 C53 C54 C55 . . . . -179.07(16) ?
C52 C53 C54 C55 . . . . 0.4(3) ?
F54 C54 C55 F55 . . . . -0.2(3) ?
C53 C54 C55 F55 . . . . 179.00(17) ?
F54 C54 C55 C56 . . . . -179.55(17) ?
C53 C54 C55 C56 . . . . -0.3(3) ?
F55 C55 C56 F56 . . . . 1.4(3) ?
C54 C55 C56 F56 . . . . -179.28(17) ?
F55 C55 C56 C51 . . . . -178.83(18) ?
C54 C55 C56 C51 . . . . 0.5(3) ?
C52 C51 C56 F56 . . . . 179.12(16) ?
B1 C51 C56 F56 . . . . 2.8(3) ?
C52 C51 C56 C55 . . . . -0.6(3) ?
B1 C51 C56 C55 . . . . -176.91(17) ?
C66 C61 C62 C63 . . . . 0.4(4) ?
C61 C62 C63 C64 . . . . -0.6(4) ?
C62 C63 C64 C65 . . . . 0.1(3) ?
C63 C64 C65 C66 . . . . 0.6(4) ?
C62 C61 C66 C65 . . . . 0.3(4) ?
C64 C65 C66 C61 . . . . -0.8(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 F52 . 1.00 2.30 2.970(2) 123.0 ?
C2 H2 F42 . 0.95 2.40 2.905(2) 112.9 ?
C2 H2 F44 3_667 0.95 2.50 3.264(2) 138.1 ?
C4 H4A F45 1_655 0.99 2.42 3.296(2) 146.5 ?

####################################################################### 
# 
# 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_erk7697
_database_code_depnum_ccdc_archive 'CCDC 1423881'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 B F10 P'
_chemical_formula_weight         766.53

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.3620(2)
_cell_length_b                   12.3977(2)
_cell_length_c                   18.5833(5)
_cell_angle_alpha                73.7740(10)
_cell_angle_beta                 76.6770(10)
_cell_angle_gamma                88.8270(10)
_cell_volume                     2443.07(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_T_max  0.9965
_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            22100
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8358
_reflns_number_gt                6068
_reflns_threshold_expression     >2sigma(I)

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

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

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.020 0.500 730 52 ' '


_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)+(0.1067P)²+2.1779P] 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         8358
_refine_ls_number_parameters     513
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2306
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47791(7) 0.68149(7) 0.19642(5) 0.0381(2) Uani 1 1 d . . .
B1 B 0.7356(3) 0.7441(3) 0.1963(2) 0.0416(9) Uani 1 1 d . . .
C1 C 0.6297(3) 0.7388(3) 0.14552(19) 0.0390(7) Uani 1 1 d . . .
H1 H 0.6625 0.6986 0.1065 0.047 Uiso 1 1 calc R . .
C2 C 0.5953(3) 0.8545(3) 0.1050(2) 0.0445(8) Uani 1 1 d . . .
H2 H 0.6469 0.8982 0.0594 0.053 Uiso 1 1 calc R . .
C3 C 0.4916(3) 0.8933(3) 0.1346(2) 0.0455(8) Uani 1 1 d . . .
C4 C 0.4162(3) 0.8146(3) 0.2073(2) 0.0446(8) Uani 1 1 d . . .
H4A H 0.3296 0.8169 0.2081 0.053 Uiso 1 1 calc R . .
H4B H 0.4296 0.8303 0.2537 0.053 Uiso 1 1 calc R . .
C5 C 0.4496(4) 1.0101(3) 0.1059(3) 0.0658(11) Uani 1 1 d . . .
H5A H 0.5080 1.0515 0.0600 0.099 Uiso 1 1 calc R . .
H5B H 0.4419 1.0485 0.1455 0.099 Uiso 1 1 calc R . .
H5C H 0.3716 1.0055 0.0936 0.099 Uiso 1 1 calc R . .
C6 C 0.6990(3) 0.8243(3) 0.2541(2) 0.0430(8) Uani 1 1 d . . .
H6A H 0.6136 0.8073 0.2808 0.052 Uiso 1 1 calc R . .
H6B H 0.7465 0.8030 0.2933 0.052 Uiso 1 1 calc R . .
C7 C 0.7168(4) 0.9527(3) 0.2175(2) 0.0544(9) Uani 1 1 d . A .
H7A H 0.7987 0.9684 0.1842 0.065 Uiso 1 1 calc R . .
H7B H 0.6598 0.9756 0.1843 0.065 Uiso 1 1 calc R . .
C11 C 0.3846(3) 0.6450(3) 0.1365(2) 0.0421(8) Uani 1 1 d . . .
C13 C 0.3411(4) 0.6264(3) 0.0192(2) 0.0575(10) Uani 1 1 d . . .
H13 H 0.3674 0.6315 -0.0335 0.069 Uiso 1 1 calc R . .
C14 C 0.2213(4) 0.5953(4) 0.0552(3) 0.0648(11) Uani 1 1 d . . .
C15 C 0.1840(4) 0.5895(4) 0.1320(3) 0.0585(10) Uani 1 1 d . . .
H15 H 0.1026 0.5688 0.1572 0.070 Uiso 1 1 calc R . .
C12 C 0.4254(3) 0.6507(3) 0.0577(2) 0.0455(8) Uani 1 1 d . . .
C16 C 0.2619(3) 0.6128(3) 0.1741(2) 0.0470(8) Uani 1 1 d . . .
C17 C 0.5526(3) 0.6798(3) 0.0092(2) 0.0551(9) Uani 1 1 d . . .
H17A H 0.5547 0.6801 -0.0433 0.083 Uiso 1 1 calc R . .
H17B H 0.6065 0.6244 0.0300 0.083 Uiso 1 1 calc R . .
H17C H 0.5784 0.7536 0.0097 0.083 Uiso 1 1 calc R . .
C18 C 0.1346(5) 0.5700(6) 0.0102(4) 0.0986(19) Uani 1 1 d . . .
H18A H 0.1286 0.4895 0.0175 0.148 Uiso 1 1 calc R . .
H18B H 0.1645 0.6082 -0.0441 0.148 Uiso 1 1 calc R . .
H18C H 0.0553 0.5961 0.0286 0.148 Uiso 1 1 calc R . .
C19 C 0.2051(3) 0.6006(4) 0.2585(2) 0.0585(10) Uani 1 1 d . . .
H19A H 0.1177 0.6015 0.2664 0.088 Uiso 1 1 calc R . .
H19B H 0.2342 0.6626 0.2731 0.088 Uiso 1 1 calc R . .
H19C H 0.2272 0.5301 0.2899 0.088 Uiso 1 1 calc R . .
C21 C 0.4698(3) 0.5603(3) 0.28012(19) 0.0410(8) Uani 1 1 d . . .
C22 C 0.5039(3) 0.4572(3) 0.2643(2) 0.0454(8) Uani 1 1 d . . .
C23 C 0.4960(3) 0.3616(3) 0.3258(2) 0.0530(9) Uani 1 1 d . . .
H23 H 0.5178 0.2930 0.3153 0.064 Uiso 1 1 calc R . .
C24 C 0.4574(4) 0.3624(3) 0.4021(2) 0.0615(10) Uani 1 1 d . . .
C25 C 0.4258(4) 0.4636(3) 0.4159(2) 0.0575(10) Uani 1 1 d . . .
H25 H 0.4005 0.4657 0.4673 0.069 Uiso 1 1 calc R . .
C26 C 0.4295(3) 0.5629(3) 0.3574(2) 0.0475(8) Uani 1 1 d . . .
C27 C 0.5471(4) 0.4441(3) 0.1844(2) 0.0525(9) Uani 1 1 d . . .
H27A H 0.5925 0.3765 0.1868 0.079 Uiso 1 1 calc R . .
H27B H 0.5987 0.5089 0.1518 0.079 Uiso 1 1 calc R . .
H27C H 0.4779 0.4383 0.1631 0.079 Uiso 1 1 calc R . .
C28 C 0.4517(6) 0.2551(4) 0.4676(3) 0.0938(17) Uani 1 1 d . . .
H28A H 0.5322 0.2266 0.4657 0.141 Uiso 1 1 calc R . .
H28B H 0.3983 0.1992 0.4624 0.141 Uiso 1 1 calc R . .
H28C H 0.4210 0.2713 0.5166 0.141 Uiso 1 1 calc R . .
C29 C 0.3899(4) 0.6667(3) 0.3819(2) 0.0572(10) Uani 1 1 d . . .
H29A H 0.3583 0.6460 0.4373 0.086 Uiso 1 1 calc R . .
H29B H 0.3273 0.7010 0.3565 0.086 Uiso 1 1 calc R . .
H29C H 0.4586 0.7197 0.3678 0.086 Uiso 1 1 calc R . .
C31 C 0.8691(3) 0.7932(3) 0.1342(2) 0.0440(8) Uani 1 1 d . . .
F32 F 0.8206(2) 0.7980(2) 0.01479(12) 0.0646(6) Uani 1 1 d . . .
C32 C 0.9008(3) 0.8172(3) 0.0551(2) 0.0507(9) Uani 1 1 d . . .
F33 F 1.0348(2) 0.8763(2) -0.06825(16) 0.0884(9) Uani 1 1 d . . .
C33 C 1.0137(4) 0.8571(3) 0.0085(2) 0.0616(11) Uani 1 1 d . . .
F34 F 1.2139(2) 0.9168(2) -0.0026(2) 0.1068(11) Uani 1 1 d . . .
C34 C 1.1039(4) 0.8773(4) 0.0414(3) 0.0712(13) Uani 1 1 d . . .
F35 F 1.1661(2) 0.8740(2) 0.1541(2) 0.0988(10) Uani 1 1 d . . .
C35 C 1.0795(3) 0.8555(3) 0.1192(3) 0.0676(13) Uani 1 1 d . . .
F36 F 0.9530(2) 0.7881(2) 0.24110(15) 0.0695(7) Uani 1 1 d . . .
C36 C 0.9657(3) 0.8129(3) 0.1636(3) 0.0539(9) Uani 1 1 d . . .
C41 C 0.7624(3) 0.6130(3) 0.2418(2) 0.0407(8) Uani 1 1 d . . .
F42 F 0.83781(19) 0.57398(16) 0.12163(11) 0.0525(5) Uani 1 1 d . . .
C42 C 0.8171(3) 0.5410(3) 0.1996(2) 0.0449(8) Uani 1 1 d . . .
F43 F 0.9036(2) 0.37116(18) 0.18411(14) 0.0701(7) Uani 1 1 d . . .
C43 C 0.8512(3) 0.4337(3) 0.2307(2) 0.0488(9) Uani 1 1 d . . .
F44 F 0.8602(3) 0.28642(19) 0.34087(16) 0.0824(8) Uani 1 1 d . . .
C44 C 0.8304(4) 0.3909(3) 0.3089(2) 0.0538(9) Uani 1 1 d . . .
F45 F 0.7535(3) 0.4158(2) 0.43115(13) 0.0755(7) Uani 1 1 d . . .
C45 C 0.7760(4) 0.4565(3) 0.3547(2) 0.0541(9) Uani 1 1 d . . .
F46 F 0.6894(2) 0.62035(17) 0.37138(12) 0.0573(6) Uani 1 1 d . . .
C46 C 0.7439(3) 0.5645(3) 0.3205(2) 0.0443(8) Uani 1 1 d . . .
C51 C 0.7009(4) 1.0267(3) 0.2716(3) 0.0624(11) Uani 1 1 d D . .
C52 C 0.7320(17) 1.1509(10) 0.2299(11) 0.067(5) Uani 0.47(2) 1 d PDU A 1
H52A H 0.7207 1.1935 0.2674 0.101 Uiso 0.47(2) 1 calc PR A 1
H52B H 0.6793 1.1780 0.1949 0.101 Uiso 0.47(2) 1 calc PR A 1
H52C H 0.8156 1.1604 0.2009 0.101 Uiso 0.47(2) 1 calc PR A 1
C53 C 0.7665(19) 0.9909(11) 0.3387(10) 0.084(5) Uani 0.47(2) 1 d PDU A 1
H53A H 0.7491 1.0426 0.3701 0.125 Uiso 0.47(2) 1 calc PR A 1
H53B H 0.8531 0.9923 0.3177 0.125 Uiso 0.47(2) 1 calc PR A 1
H53C H 0.7382 0.9154 0.3701 0.125 Uiso 0.47(2) 1 calc PR A 1
C54 C 0.5620(10) 1.0140(14) 0.3100(12) 0.086(5) Uani 0.47(2) 1 d PDU A 1
H54A H 0.5439 1.0576 0.3468 0.129 Uiso 0.47(2) 1 calc PR A 1
H54B H 0.5393 0.9354 0.3363 0.129 Uiso 0.47(2) 1 calc PR A 1
H54C H 0.5169 1.0411 0.2705 0.129 Uiso 0.47(2) 1 calc PR A 1
C52A C 0.6997(16) 1.1476(9) 0.2198(9) 0.064(4) Uani 0.53(2) 1 d PDU A 2
H52D H 0.7699 1.1623 0.1767 0.096 Uiso 0.53(2) 1 calc PR A 2
H52E H 0.7019 1.2003 0.2495 0.096 Uiso 0.53(2) 1 calc PR A 2
H52F H 0.6265 1.1563 0.2006 0.096 Uiso 0.53(2) 1 calc PR A 2
C53A C 0.8223(14) 1.0157(12) 0.3005(13) 0.094(4) Uani 0.53(2) 1 d PDU A 2
H53D H 0.8909 1.0355 0.2564 0.140 Uiso 0.53(2) 1 calc PR A 2
H53E H 0.8278 0.9389 0.3306 0.140 Uiso 0.53(2) 1 calc PR A 2
H53F H 0.8226 1.0660 0.3321 0.140 Uiso 0.53(2) 1 calc PR A 2
C54A C 0.5937(15) 0.9973(14) 0.3383(8) 0.090(4) Uani 0.53(2) 1 d PDU A 2
H54D H 0.5927 1.0483 0.3696 0.135 Uiso 0.53(2) 1 calc PR A 2
H54E H 0.5985 0.9207 0.3691 0.135 Uiso 0.53(2) 1 calc PR A 2
H54F H 0.5203 1.0037 0.3195 0.135 Uiso 0.53(2) 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 C1 1.816(3) . ?
P1 C21 1.822(3) . ?
P1 C4 1.824(3) . ?
P1 C11 1.848(3) . ?
B1 C6 1.641(5) . ?
B1 C41 1.667(5) . ?
B1 C31 1.685(5) . ?
B1 C1 1.703(5) . ?
C1 C2 1.513(5) . ?
C1 H1 0.9900 . ?
C2 C3 1.322(5) . ?
C2 H2 0.9400 . ?
C3 C5 1.506(5) . ?
C3 C4 1.508(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.542(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C51 1.519(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C11 C12 1.411(5) . ?
C11 C16 1.418(5) . ?
C13 C14 1.381(6) . ?
C13 C12 1.403(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.375(6) . ?
C14 C18 1.518(6) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9400 . ?
C12 C17 1.507(5) . ?
C16 C19 1.518(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C26 1.412(5) . ?
C21 C22 1.418(5) . ?
C22 C23 1.385(5) . ?
C22 C27 1.506(5) . ?
C23 C24 1.387(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.374(6) . ?
C24 C28 1.523(6) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9400 . ?
C26 C29 1.509(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.377(5) . ?
C31 C36 1.387(5) . ?
F32 C32 1.368(4) . ?
C32 C33 1.384(5) . ?
F33 C33 1.343(5) . ?
C33 C34 1.368(7) . ?
F34 C34 1.341(5) . ?
C34 C35 1.356(7) . ?
F35 C35 1.352(5) . ?
C35 C36 1.387(6) . ?
F36 C36 1.360(5) . ?
C41 C46 1.384(5) . ?
C41 C42 1.394(5) . ?
F42 C42 1.355(4) . ?
C42 C43 1.381(5) . ?
F43 C43 1.350(4) . ?
C43 C44 1.366(5) . ?
F44 C44 1.338(4) . ?
C44 C45 1.375(5) . ?
F45 C45 1.333(4) . ?
C45 C46 1.393(5) . ?
F46 C46 1.354(4) . ?
C51 C54A 1.490(10) . ?
C51 C52 1.525(11) . ?
C51 C52A 1.540(10) . ?
C51 C53 1.553(10) . ?
C51 C54 1.565(10) . ?
C51 C53A 1.582(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53A H53D 0.9700 . ?
C53A H53E 0.9700 . ?
C53A H53F 0.9700 . ?
C54A H54D 0.9700 . ?
C54A H54E 0.9700 . ?
C54A H54F 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
C1 P1 C21 115.17(15) . . ?
C1 P1 C4 95.97(15) . . ?
C21 P1 C4 120.87(16) . . ?
C1 P1 C11 115.41(16) . . ?
C21 P1 C11 107.41(15) . . ?
C4 P1 C11 101.39(16) . . ?
C6 B1 C41 113.0(3) . . ?
C6 B1 C31 108.8(3) . . ?
C41 B1 C31 103.8(3) . . ?
C6 B1 C1 113.0(3) . . ?
C41 B1 C1 108.6(3) . . ?
C31 B1 C1 109.2(3) . . ?
C2 C1 B1 112.4(3) . . ?
C2 C1 P1 97.5(2) . . ?
B1 C1 P1 119.7(2) . . ?
C2 C1 H1 108.8 . . ?
B1 C1 H1 108.8 . . ?
P1 C1 H1 108.8 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C5 125.7(3) . . ?
C2 C3 C4 115.4(3) . . ?
C5 C3 C4 118.7(3) . . ?
C3 C4 P1 99.2(2) . . ?
C3 C4 H4A 111.9 . . ?
P1 C4 H4A 111.9 . . ?
C3 C4 H4B 111.9 . . ?
P1 C4 H4B 111.9 . . ?
H4A C4 H4B 109.6 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 117.4(3) . . ?
C7 C6 H6A 108.0 . . ?
B1 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
B1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C51 C7 C6 117.6(3) . . ?
C51 C7 H7A 107.9 . . ?
C6 C7 H7A 107.9 . . ?
C51 C7 H7B 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C12 C11 C16 119.4(3) . . ?
C12 C11 P1 125.2(2) . . ?
C16 C11 P1 115.4(3) . . ?
C14 C13 C12 123.1(4) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C18 121.8(4) . . ?
C13 C14 C18 120.5(4) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C17 115.2(3) . . ?
C11 C12 C17 126.7(3) . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C19 115.3(3) . . ?
C11 C16 C19 125.6(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 124.5(3) . . ?
C22 C21 P1 116.0(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 117.4(3) . . ?
C21 C22 C27 124.2(3) . . ?
C22 C23 C24 123.0(4) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 C28 121.6(4) . . ?
C23 C24 C28 121.0(4) . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C21 118.6(3) . . ?
C25 C26 C29 116.7(3) . . ?
C21 C26 C29 124.7(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 111.7(3) . . ?
C32 C31 B1 129.7(3) . . ?
C36 C31 B1 118.6(3) . . ?
F32 C32 C31 121.2(3) . . ?
F32 C32 C33 113.0(3) . . ?
C31 C32 C33 125.7(4) . . ?
F33 C33 C34 120.2(4) . . ?
F33 C33 C32 120.5(4) . . ?
C34 C33 C32 119.3(4) . . ?
F34 C34 C35 121.2(5) . . ?
F34 C34 C33 120.5(5) . . ?
C35 C34 C33 118.4(4) . . ?
F35 C35 C34 120.3(4) . . ?
F35 C35 C36 119.5(5) . . ?
C34 C35 C36 120.1(4) . . ?
F36 C36 C31 120.0(3) . . ?
F36 C36 C35 115.3(4) . . ?
C31 C36 C35 124.7(4) . . ?
C46 C41 C42 112.3(3) . . ?
C46 C41 B1 127.7(3) . . ?
C42 C41 B1 119.9(3) . . ?
F42 C42 C43 114.8(3) . . ?
F42 C42 C41 119.9(3) . . ?
C43 C42 C41 125.2(3) . . ?
F43 C43 C44 120.3(3) . . ?
F43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.5(3) . . ?
F44 C44 C43 121.0(4) . . ?
F44 C44 C45 120.2(4) . . ?
C43 C44 C45 118.8(3) . . ?
F45 C45 C44 119.8(3) . . ?
F45 C45 C46 120.7(4) . . ?
C44 C45 C46 119.6(3) . . ?
F46 C46 C41 121.2(3) . . ?
F46 C46 C45 114.2(3) . . ?
C41 C46 C45 124.6(3) . . ?
C54A C51 C7 116.0(7) . . ?
C54A C51 C52 117.9(11) . . ?
C7 C51 C52 113.4(9) . . ?
C54A C51 C52A 112.4(9) . . ?
C7 C51 C52A 105.3(8) . . ?
C52 C51 C52A 17.1(8) . . ?
C54A C51 C53 80.4(8) . . ?
C7 C51 C53 116.2(6) . . ?
C52 C51 C53 108.8(7) . . ?
C52A C51 C53 125.2(8) . . ?
C54A C51 C54 25.9(7) . . ?
C7 C51 C54 103.9(8) . . ?
C52 C51 C54 107.6(8) . . ?
C52A C51 C54 96.2(9) . . ?
C53 C51 C54 106.2(7) . . ?
C54A C51 C53A 110.6(8) . . ?
C7 C51 C53A 104.1(6) . . ?
C52 C51 C53A 90.9(8) . . ?
C52A C51 C53A 107.7(7) . . ?
C53 C51 C53A 30.4(6) . . ?
C54 C51 C53A 136.3(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 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
C6 B1 C1 C2 51.1(4) . . . . ?
C41 B1 C1 C2 177.4(3) . . . . ?
C31 B1 C1 C2 -70.1(3) . . . . ?
C6 B1 C1 P1 -62.3(3) . . . . ?
C41 B1 C1 P1 64.0(3) . . . . ?
C31 B1 C1 P1 176.5(2) . . . . ?
C21 P1 C1 C2 -159.3(2) . . . . ?
C4 P1 C1 C2 -31.1(2) . . . . ?
C11 P1 C1 C2 74.6(2) . . . . ?
C21 P1 C1 B1 -38.2(3) . . . . ?
C4 P1 C1 B1 90.1(3) . . . . ?
C11 P1 C1 B1 -164.3(2) . . . . ?
B1 C1 C2 C3 -102.9(4) . . . . ?
P1 C1 C2 C3 23.6(4) . . . . ?
C1 C2 C3 C5 173.9(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 P1 -22.5(4) . . . . ?
C5 C3 C4 P1 162.4(3) . . . . ?
C1 P1 C4 C3 31.5(2) . . . . ?
C21 P1 C4 C3 155.6(2) . . . . ?
C11 P1 C4 C3 -86.0(2) . . . . ?
C41 B1 C6 C7 158.5(3) . . . . ?
C31 B1 C6 C7 43.9(4) . . . . ?
C1 B1 C6 C7 -77.6(4) . . . . ?
B1 C6 C7 C51 -171.3(3) . . . . ?
C1 P1 C11 C12 4.8(4) . . . . ?
C21 P1 C11 C12 -125.2(3) . . . . ?
C4 P1 C11 C12 107.1(3) . . . . ?
C1 P1 C11 C16 -172.9(2) . . . . ?
C21 P1 C11 C16 57.1(3) . . . . ?
C4 P1 C11 C16 -70.6(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C12 C13 C14 C18 -179.9(4) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C18 C14 C15 C16 -179.7(4) . . . . ?
C14 C13 C12 C11 -1.2(6) . . . . ?
C14 C13 C12 C17 178.3(4) . . . . ?
C16 C11 C12 C13 1.4(5) . . . . ?
P1 C11 C12 C13 -176.3(3) . . . . ?
C16 C11 C12 C17 -178.1(3) . . . . ?
P1 C11 C12 C17 4.3(5) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C14 C15 C16 C19 -179.3(4) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
P1 C11 C16 C15 176.8(3) . . . . ?
C12 C11 C16 C19 178.8(3) . . . . ?
P1 C11 C16 C19 -3.3(5) . . . . ?
C1 P1 C21 C26 107.2(3) . . . . ?
C4 P1 C21 C26 -7.3(4) . . . . ?
C11 P1 C21 C26 -122.6(3) . . . . ?
C1 P1 C21 C22 -74.6(3) . . . . ?
C4 P1 C21 C22 170.9(2) . . . . ?
C11 P1 C21 C22 55.5(3) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
P1 C21 C22 C23 -178.1(3) . . . . ?
C26 C21 C22 C27 179.4(3) . . . . ?
P1 C21 C22 C27 1.1(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C27 C22 C23 C24 -179.9(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C24 C28 -179.3(4) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C28 C24 C25 C26 -179.7(4) . . . . ?
C24 C25 C26 C21 -1.3(6) . . . . ?
C24 C25 C26 C29 179.0(4) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
P1 C21 C26 C25 178.8(3) . . . . ?
C22 C21 C26 C29 -179.5(3) . . . . ?
P1 C21 C26 C29 -1.4(5) . . . . ?
C6 B1 C31 C32 -129.8(4) . . . . ?
C41 B1 C31 C32 109.6(4) . . . . ?
C1 B1 C31 C32 -6.1(5) . . . . ?
C6 B1 C31 C36 51.1(4) . . . . ?
C41 B1 C31 C36 -69.5(4) . . . . ?
C1 B1 C31 C36 174.8(3) . . . . ?
C36 C31 C32 F32 176.5(3) . . . . ?
B1 C31 C32 F32 -2.6(6) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
B1 C31 C32 C33 -179.7(3) . . . . ?
F32 C32 C33 F33 1.9(5) . . . . ?
C31 C32 C33 F33 179.1(3) . . . . ?
F32 C32 C33 C34 -178.4(3) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
F33 C33 C34 F34 0.3(6) . . . . ?
C32 C33 C34 F34 -179.5(4) . . . . ?
F33 C33 C34 C35 -179.2(4) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
F34 C34 C35 F35 0.4(6) . . . . ?
C33 C34 C35 F35 179.9(4) . . . . ?
F34 C34 C35 C36 -178.9(4) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C32 C31 C36 F36 -176.5(3) . . . . ?
B1 C31 C36 F36 2.8(5) . . . . ?
C32 C31 C36 C35 2.2(5) . . . . ?
B1 C31 C36 C35 -178.5(3) . . . . ?
F35 C35 C36 F36 -2.9(5) . . . . ?
C34 C35 C36 F36 176.4(4) . . . . ?
F35 C35 C36 C31 178.3(3) . . . . ?
C34 C35 C36 C31 -2.4(6) . . . . ?
C6 B1 C41 C46 8.0(5) . . . . ?
C31 B1 C41 C46 125.6(3) . . . . ?
C1 B1 C41 C46 -118.3(4) . . . . ?
C6 B1 C41 C42 -167.4(3) . . . . ?
C31 B1 C41 C42 -49.8(4) . . . . ?
C1 B1 C41 C42 66.3(4) . . . . ?
C46 C41 C42 F42 177.6(3) . . . . ?
B1 C41 C42 F42 -6.3(5) . . . . ?
C46 C41 C42 C43 -0.6(5) . . . . ?
B1 C41 C42 C43 175.5(3) . . . . ?
F42 C42 C43 F43 1.7(5) . . . . ?
C41 C42 C43 F43 180.0(3) . . . . ?
F42 C42 C43 C44 -177.8(3) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
F43 C43 C44 F44 -0.8(6) . . . . ?
C42 C43 C44 F44 178.7(3) . . . . ?
F43 C43 C44 C45 -179.5(3) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
F44 C44 C45 F45 0.4(6) . . . . ?
C43 C44 C45 F45 179.1(3) . . . . ?
F44 C44 C45 C46 -179.0(3) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C42 C41 C46 F46 -178.6(3) . . . . ?
B1 C41 C46 F46 5.7(5) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
B1 C41 C46 C45 -175.4(3) . . . . ?
F45 C45 C46 F46 -0.3(5) . . . . ?
C44 C45 C46 F46 179.1(3) . . . . ?
F45 C45 C46 C41 -179.2(3) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
C6 C7 C51 C54A -44.4(11) . . . . ?
C6 C7 C51 C52 174.6(8) . . . . ?
C6 C7 C51 C52A -169.4(7) . . . . ?
C6 C7 C51 C53 47.4(10) . . . . ?
C6 C7 C51 C54 -68.8(9) . . . . ?
C6 C7 C51 C53A 77.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.061
#=============================================================================
#  end of cif data for "erk7697" (compound 13c)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

