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

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

data_KBN-1-25
_database_code_depnum_ccdc_archive 'CCDC 1551925'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H27 As O'
_chemical_formula_sum            'C48 H27 As O'
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         694.61

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   19.8301(9)
_cell_length_b                   19.8301(9)
_cell_length_c                   19.3402(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6586.3(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4699
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'

_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11282
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3012
_reflns_number_gt                2039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3. Ver. 2017.3-0.  (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+4.8558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3012
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.3333 0.6667 0.47008(2) 0.0553(2) Uani 1 3 d S T P . .
O1 O 0.3333 0.6667 0.55446(17) 0.0798(10) Uani 1 3 d S T P . .
C1 C 0.37703(14) 0.60761(14) 0.43035(13) 0.0522(6) Uani 1 1 d . . . . .
C2 C 0.44728(14) 0.61538(13) 0.45397(12) 0.0506(6) Uani 1 1 d . . . . .
C3 C 0.49135(15) 0.66434(14) 0.51072(15) 0.0610(7) Uani 1 1 d . . . . .
H3 H 0.4734 0.6948 0.5337 0.073 Uiso 1 1 calc R U . . .
C4 C 0.55820(16) 0.66774(16) 0.53198(16) 0.0678(8) Uani 1 1 d . . . . .
H4 H 0.5856 0.7006 0.5698 0.081 Uiso 1 1 calc R U . . .
C5 C 0.58900(15) 0.62430(15) 0.50017(15) 0.0620(7) Uani 1 1 d . . . . .
C6 C 0.65719(16) 0.62666(19) 0.52207(18) 0.0784(9) Uani 1 1 d . . . . .
H6 H 0.6857 0.6593 0.5597 0.094 Uiso 1 1 calc R U . . .
C7 C 0.68373(18) 0.5825(2) 0.4900(2) 0.0838(10) Uani 1 1 d . . . . .
H7 H 0.7302 0.5849 0.5059 0.101 Uiso 1 1 calc R U . . .
C8 C 0.64410(18) 0.53465(19) 0.43503(19) 0.0769(9) Uani 1 1 d . . . . .
H8 H 0.6634 0.5046 0.4136 0.092 Uiso 1 1 calc R U . . .
C9 C 0.57511(16) 0.53027(16) 0.41066(15) 0.0645(8) Uani 1 1 d . . . . .
C10 C 0.5315(2) 0.48114(19) 0.35428(16) 0.0775(9) Uani 1 1 d . . . . .
H10 H 0.5498 0.4507 0.3320 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4672(2) 0.47705(18) 0.33262(15) 0.0734(8) Uani 1 1 d . . . . .
H11 H 0.4404 0.4440 0.2947 0.088 Uiso 1 1 calc R U . . .
C12 C 0.43578(16) 0.52115(16) 0.36453(14) 0.0591(7) Uani 1 1 d . . . . .
C13 C 0.36677(17) 0.51630(17) 0.34267(15) 0.0699(8) Uani 1 1 d . . . . .
H13 H 0.3392 0.4837 0.3047 0.084 Uiso 1 1 calc R U . . .
C14 C 0.33783(16) 0.55832(17) 0.37539(14) 0.0645(7) Uani 1 1 d . . . . .
H14 H 0.2901 0.5534 0.3600 0.077 Uiso 1 1 calc R U . . .
C15 C 0.47686(14) 0.57074(14) 0.42092(13) 0.0520(6) Uani 1 1 d . . . . .
C16 C 0.54723(15) 0.57540(15) 0.44381(13) 0.0557(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O1 1.632(3) . ?
As1 C1 1.931(3) 3_565 ?
As1 C1 1.931(3) 2_665 ?
As1 C1 1.931(3) . ?
C1 C14 1.389(4) . ?
C1 C2 1.400(3) . ?
C2 C15 1.434(4) . ?
C2 C3 1.436(4) . ?
C3 C4 1.357(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C16 1.418(4) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C16 1.419(4) . ?
C9 C10 1.429(4) . ?
C10 C11 1.305(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.442(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C15 1.421(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.422(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 As1 C1 113.45(7) . 3_565 ?
O1 As1 C1 113.45(7) . 2_665 ?
C1 As1 C1 105.21(8) 3_565 2_665 ?
O1 As1 C1 113.46(7) . . ?
C1 As1 C1 105.21(8) 3_565 . ?
C1 As1 C1 105.21(8) 2_665 . ?
C14 C1 C2 120.2(2) . . ?
C14 C1 As1 117.93(19) . . ?
C2 C1 As1 121.82(18) . . ?
C1 C2 C15 118.6(2) . . ?
C1 C2 C3 124.0(2) . . ?
C15 C2 C3 117.4(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 123.0(3) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C16 118.8(3) . . ?
C6 C5 C4 123.5(3) . . ?
C16 C5 C4 117.8(2) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C16 118.9(3) . . ?
C8 C9 C10 122.4(3) . . ?
C16 C9 C10 118.8(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C15 119.0(2) . . ?
C13 C12 C11 122.5(3) . . ?
C15 C12 C11 118.4(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C1 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C1 C14 H14 119.3 . . ?
C12 C15 C16 119.2(2) . . ?
C12 C15 C2 120.0(2) . . ?
C16 C15 C2 120.8(2) . . ?
C5 C16 C9 120.0(3) . . ?
C5 C16 C15 120.2(2) . . ?
C9 C16 C15 119.8(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C15 -0.9(4) . . . . ?
As1 C1 C2 C15 -178.72(17) . . . . ?
C14 C1 C2 C3 -179.4(2) . . . . ?
As1 C1 C2 C3 2.7(3) . . . . ?
C1 C2 C3 C4 178.4(2) . . . . ?
C15 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
C3 C4 C5 C16 -0.1(4) . . . . ?
C16 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C16 -0.4(4) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C16 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 -178.9(3) . . . . ?
C10 C11 C12 C15 0.4(4) . . . . ?
C15 C12 C13 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C1 1.0(4) . . . . ?
C2 C1 C14 C13 -0.3(4) . . . . ?
As1 C1 C14 C13 177.7(2) . . . . ?
C13 C12 C15 C16 179.5(2) . . . . ?
C11 C12 C15 C16 0.2(4) . . . . ?
C13 C12 C15 C2 -0.6(4) . . . . ?
C11 C12 C15 C2 -179.9(2) . . . . ?
C1 C2 C15 C12 1.3(3) . . . . ?
C3 C2 C15 C12 179.9(2) . . . . ?
C1 C2 C15 C16 -178.8(2) . . . . ?
C3 C2 C15 C16 -0.1(3) . . . . ?
C6 C5 C16 C9 -0.2(4) . . . . ?
C4 C5 C16 C9 -179.4(2) . . . . ?
C6 C5 C16 C15 179.0(2) . . . . ?
C4 C5 C16 C15 -0.2(4) . . . . ?
C8 C9 C16 C5 0.5(4) . . . . ?
C10 C9 C16 C5 179.6(2) . . . . ?
C8 C9 C16 C15 -178.8(2) . . . . ?
C10 C9 C16 C15 0.4(4) . . . . ?
C12 C15 C16 C5 -179.8(2) . . . . ?
C2 C15 C16 C5 0.3(4) . . . . ?
C12 C15 C16 C9 -0.5(3) . . . . ?
C2 C15 C16 C9 179.5(2) . . . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.042


_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# 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_KBN-1-22
_database_code_depnum_ccdc_archive 'CCDC 1551926'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H27 O1 P, 0.5(H2 O)'
_chemical_formula_sum            'C48 H27 O1.50 P'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         658.66

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   19.6411(11)
_cell_length_b                   19.6411(11)
_cell_length_c                   19.5128(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6519.0(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3142
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      26.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'

_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7469
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2972
_reflns_number_gt                2075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3. Ver. 2017.3-0.  (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
 Disordered solvent believed to be penytane and toluene was modelled 
 using SQUEEZE.  One water molecule disordered about a 3- axis is H-bonded 
 to two inversion related molecules such that the H atome could not be
 located.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+7.9727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2972
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3333 0.6667 0.47124(5) 0.0311(3) Uani 1 3 d S T P . .
O1 O 0.3333 0.6667 0.54714(17) 0.0603(9) Uani 1 3 d S T P . .
C1 C 0.39063(12) 0.62651(13) 0.43300(12) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.44043(14) 0.66578(14) 0.37820(12) 0.0399(6) Uani 1 1 d . . . . .
H2 H 0.4454 0.7140 0.3629 0.048 Uiso 1 1 calc R U . . .
C3 C 0.48272(15) 0.63667(15) 0.34557(13) 0.0448(6) Uani 1 1 d . . . . .
H3 H 0.5158 0.6647 0.3081 0.054 Uiso 1 1 calc R U . . .
C4 C 0.47754(14) 0.56663(14) 0.36689(12) 0.0380(6) Uani 1 1 d . . . . .
C5 C 0.42823(12) 0.52569(13) 0.42302(12) 0.0322(5) Uani 1 1 d . . . . .
C6 C 0.38363(12) 0.55534(13) 0.45628(11) 0.0315(5) Uani 1 1 d . . . . .
C7 C 0.33358(13) 0.51010(13) 0.51221(13) 0.0370(6) Uani 1 1 d . . . . .
H7 H 0.3026 0.5280 0.5347 0.044 Uiso 1 1 calc R U . . .
C8 C 0.32964(14) 0.44270(14) 0.53346(14) 0.0424(6) Uani 1 1 d . . . . .
H8 H 0.2966 0.4150 0.5710 0.051 Uiso 1 1 calc R U . . .
C9 C 0.37392(14) 0.41194(13) 0.50092(13) 0.0401(6) Uani 1 1 d . . . . .
C10 C 0.42298(13) 0.45363(13) 0.44542(13) 0.0360(6) Uani 1 1 d . . . . .
C11 C 0.46801(14) 0.42507(15) 0.41205(13) 0.0419(6) Uani 1 1 d . . . . .
C12 C 0.46279(16) 0.35564(16) 0.43578(15) 0.0513(8) Uani 1 1 d . . . . .
H12 H 0.4929 0.3362 0.4140 0.062 Uiso 1 1 calc R U . . .
C13 C 0.41513(17) 0.31490(15) 0.48975(17) 0.0546(8) Uani 1 1 d . . . . .
H13 H 0.4124 0.2675 0.5046 0.066 Uiso 1 1 calc R U . . .
C14 C 0.37104(16) 0.34204(15) 0.52275(15) 0.0510(7) Uani 1 1 d . . . . .
H14 H 0.3386 0.3135 0.5604 0.061 Uiso 1 1 calc R U . . .
C15 C 0.51747(16) 0.46908(17) 0.35593(14) 0.0507(7) Uani 1 1 d . . . . .
H15 H 0.5479 0.4504 0.3336 0.061 Uiso 1 1 calc R U . . .
C16 C 0.52188(15) 0.53407(17) 0.33467(13) 0.0474(7) Uani 1 1 d . . . . .
H16 H 0.5551 0.5611 0.2969 0.057 Uiso 1 1 calc R U . . .
O1S O 0.2460(7) 0.5882(9) 0.6655(5) 0.075(4) Uani 0.1666 1 d . . P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.481(3) . ?
P1 C1 1.826(2) 2_665 ?
P1 C1 1.826(2) 3_565 ?
P1 C1 1.826(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(3) . ?
C4 C16 1.456(3) . ?
C5 C6 1.428(3) . ?
C5 C10 1.435(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.352(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(4) . ?
C9 C14 1.411(3) . ?
C10 C11 1.420(3) . ?
C11 C12 1.395(4) . ?
C11 C15 1.432(4) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.303(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 114.13(8) . 2_665 ?
O1 P1 C1 114.13(8) . 3_565 ?
C1 P1 C1 104.44(9) 2_665 3_565 ?
O1 P1 C1 114.13(8) . . ?
C1 P1 C1 104.44(9) 2_665 . ?
C1 P1 C1 104.44(9) 3_565 . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 P1 119.24(17) . . ?
C6 C1 P1 121.41(17) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C16 122.8(2) . . ?
C5 C4 C16 118.3(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 C10 119.2(2) . . ?
C6 C5 C10 120.5(2) . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 123.7(2) . . ?
C5 C6 C7 117.5(2) . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C14 118.7(2) . . ?
C10 C9 C8 118.6(2) . . ?
C14 C9 C8 122.6(2) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 C5 119.9(2) . . ?
C11 C10 C5 119.9(2) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C15 122.7(2) . . ?
C10 C11 C15 118.7(2) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C11 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C11 C15 H15 119.1 . . ?
C15 C16 C4 122.1(3) . . ?
C15 C16 H16 119.0 . . ?
C4 C16 H16 119.0 . . ?

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
O1 P1 C1 C2 -135.49(17) . . . . ?
C1 P1 C1 C2 -10.2(2) 2_665 . . . ?
C1 P1 C1 C2 99.21(14) 3_565 . . . ?
O1 P1 C1 C6 46.6(2) . . . . ?
C1 P1 C1 C6 171.89(17) 2_665 . . . ?
C1 P1 C1 C6 -78.7(3) 3_565 . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
P1 C1 C2 C3 -177.40(19) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C16 -179.1(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C16 C4 C5 C6 180.0(2) . . . . ?
C3 C4 C5 C10 -179.7(2) . . . . ?
C16 C4 C5 C10 -0.8(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
P1 C1 C6 C5 178.17(16) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
P1 C1 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C10 C5 C6 C1 179.7(2) . . . . ?
C4 C5 C6 C7 178.9(2) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
C1 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C14 179.5(2) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C14 C9 C10 C5 -178.8(2) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C4 C5 C10 C9 -179.7(2) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C4 C5 C10 C11 1.1(3) . . . . ?
C6 C5 C10 C11 -179.7(2) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C5 C10 C11 C12 178.8(2) . . . . ?
C9 C10 C11 C15 -179.8(2) . . . . ?
C5 C10 C11 C15 -0.5(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C15 C11 C12 C13 179.8(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C8 C9 C14 C13 -179.8(2) . . . . ?
C12 C11 C15 C16 -179.7(2) . . . . ?
C10 C11 C15 C16 -0.3(4) . . . . ?
C11 C15 C16 C4 0.6(4) . . . . ?
C3 C4 C16 C15 178.8(3) . . . . ?
C5 C4 C16 C15 -0.1(4) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.053


_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# 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_KBN-1-33
_database_code_depnum_ccdc_archive 'CCDC 1551927'
_audit_update_record             
;
2017-07-07 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H27 P'
_chemical_formula_sum            'C48 H27 P'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         634.66

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6740(5)
_cell_length_b                   13.0869(6)
_cell_length_c                   13.1122(6)
_cell_angle_alpha                97.6470(10)
_cell_angle_beta                 113.5550(10)
_cell_angle_gamma                102.8730(10)
_cell_volume                     1733.99(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2,5
_cell_measurement_theta_max      28.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'

_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi  scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65105
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8652
_reflns_number_gt                6511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 Solvent believed to be pentane disordered about inversion 
 center.  One pentane per unit cell, or 42 electrons, in good
 agreement with calculated 45 electrone.

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

_computing_data_collection       'APEX3. Ver. 2017.3-0.  (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+0.8982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8652
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.27960(4) 0.40818(4) 0.75259(4) 0.02593(12) Uani 1 1 d . . . . .
C1 C 0.36623(16) 0.50929(14) 0.70239(14) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.46140(15) 0.60295(13) 0.78471(14) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.48834(17) 0.62433(14) 0.90424(14) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.4395 0.5738 0.9289 0.035 Uiso 1 1 calc R U . . .
C4 C 0.58069(18) 0.71388(15) 0.98189(15) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.5947 0.7251 1.0596 0.040 Uiso 1 1 calc R U . . .
C5 C 0.65813(17) 0.79249(15) 0.95035(16) 0.0327(4) Uani 1 1 d . . . . .
C6 C 0.75549(19) 0.88551(16) 1.03036(19) 0.0426(5) Uani 1 1 d . . . . .
H6 H 0.7707 0.8979 1.1084 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8292(2) 0.95906(18) 0.9976(2) 0.0511(6) Uani 1 1 d . . . . .
H7 H 0.8943 1.0219 1.0529 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8090(2) 0.94206(17) 0.8845(2) 0.0501(6) Uani 1 1 d . . . . .
H8 H 0.8609 0.9935 0.8631 0.060 Uiso 1 1 calc R U . . .
C9 C 0.71331(18) 0.85029(16) 0.80091(19) 0.0384(4) Uani 1 1 d . . . . .
C10 C 0.6908(2) 0.82918(18) 0.6839(2) 0.0460(5) Uani 1 1 d . . . . .
H10 H 0.7433 0.8789 0.6615 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5990(2) 0.74229(17) 0.60491(17) 0.0393(5) Uani 1 1 d . . . . .
H11 H 0.5873 0.7316 0.5279 0.047 Uiso 1 1 calc R U . . .
C12 C 0.51571(17) 0.66304(15) 0.63473(16) 0.0314(4) Uani 1 1 d . . . . .
C13 C 0.41907(19) 0.57049(16) 0.55488(16) 0.0366(4) Uani 1 1 d . . . . .
H13 H 0.4028 0.5590 0.4766 0.044 Uiso 1 1 calc R U . . .
C14 C 0.34627(18) 0.49496(15) 0.58826(15) 0.0329(4) Uani 1 1 d . . . . .
H14 H 0.2815 0.4322 0.5324 0.040 Uiso 1 1 calc R U . . .
C15 C 0.53679(16) 0.68074(14) 0.75088(15) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.63572(16) 0.77431(14) 0.83404(16) 0.0297(4) Uani 1 1 d . . . . .
C17 C 0.14679(16) 0.46159(13) 0.75404(14) 0.0273(3) Uani 1 1 d . . . . .
C18 C 0.07501(16) 0.41718(13) 0.81113(14) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.10426(17) 0.33553(13) 0.87226(15) 0.0275(3) Uani 1 1 d . . . . .
H19 H 0.1757 0.3104 0.8755 0.033 Uiso 1 1 calc R U . . .
C20 C 0.03332(18) 0.29354(14) 0.92513(16) 0.0311(4) Uani 1 1 d . . . . .
H20 H 0.0565 0.2401 0.9649 0.037 Uiso 1 1 calc R U . . .
C21 C -0.07603(17) 0.32764(14) 0.92269(15) 0.0308(4) Uani 1 1 d . . . . .
C22 C -0.1512(2) 0.28518(17) 0.97673(19) 0.0421(5) Uani 1 1 d . . . . .
H22 H -0.1312 0.2305 1.0156 0.051 Uiso 1 1 calc R U . . .
C23 C -0.2546(2) 0.32237(18) 0.9740(2) 0.0476(5) Uani 1 1 d . . . . .
H23 H -0.3051 0.2928 1.0106 0.057 Uiso 1 1 calc R U . . .
C24 C -0.28411(19) 0.40168(18) 0.91856(18) 0.0439(5) Uani 1 1 d . . . . .
H24 H -0.3545 0.4269 0.9183 0.053 Uiso 1 1 calc R U . . .
C25 C -0.21312(17) 0.44619(16) 0.86252(16) 0.0361(4) Uani 1 1 d . . . . .
C26 C -0.2412(2) 0.52931(19) 0.80509(18) 0.0471(5) Uani 1 1 d . . . . .
H26 H -0.3121 0.5545 0.8034 0.057 Uiso 1 1 calc R U . . .
C27 C -0.1720(2) 0.57221(18) 0.75438(18) 0.0445(5) Uani 1 1 d . . . . .
H27 H -0.1940 0.6277 0.7176 0.053 Uiso 1 1 calc R U . . .
C28 C -0.06292(18) 0.53679(15) 0.75339(16) 0.0341(4) Uani 1 1 d . . . . .
C29 C 0.0124(2) 0.58045(16) 0.70086(17) 0.0399(4) Uani 1 1 d . . . . .
H29 H -0.0066 0.6367 0.6643 0.048 Uiso 1 1 calc R U . . .
C30 C 0.11436(19) 0.54339(16) 0.70095(16) 0.0363(4) Uani 1 1 d . . . . .
H30 H 0.1636 0.5744 0.6639 0.044 Uiso 1 1 calc R U . . .
C31 C -0.03159(16) 0.45368(14) 0.80933(14) 0.0272(4) Uani 1 1 d . . . . .
C32 C -0.10696(16) 0.40865(14) 0.86462(14) 0.0283(4) Uani 1 1 d . . . . .
C33 C 0.19092(16) 0.29270(14) 0.62635(14) 0.0277(4) Uani 1 1 d . . . . .
C34 C 0.25063(16) 0.21222(14) 0.61321(14) 0.0279(4) Uani 1 1 d . . . . .
C35 C 0.38262(18) 0.21961(15) 0.69040(16) 0.0352(4) Uani 1 1 d . . . . .
H35 H 0.4339 0.2825 0.7518 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4361(2) 0.13973(18) 0.67823(18) 0.0449(5) Uani 1 1 d . . . . .
H36 H 0.5233 0.1475 0.7317 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3640(2) 0.04365(17) 0.58643(18) 0.0416(5) Uani 1 1 d . . . . .
C38 C 0.4154(2) -0.04193(19) 0.5726(2) 0.0565(6) Uani 1 1 d . . . . .
H38 H 0.5009 -0.0381 0.6264 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3413(3) -0.13214(19) 0.4803(2) 0.0589(6) Uani 1 1 d . . . . .
H39 H 0.3770 -0.1895 0.4723 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2175(2) -0.14012(17) 0.4003(2) 0.0478(5) Uani 1 1 d . . . . .
H40 H 0.1698 -0.2020 0.3373 0.057 Uiso 1 1 calc R U . . .
C41 C 0.1611(2) -0.05787(15) 0.41097(17) 0.0364(4) Uani 1 1 d . . . . .
C42 C 0.03088(19) -0.06061(15) 0.33117(16) 0.0374(4) Uani 1 1 d . . . . .
H42 H -0.0189 -0.1209 0.2666 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0209(2) 0.01487(16) 0.34352(17) 0.0415(5) Uani 1 1 d . . . . .
H43 H -0.1072 0.0080 0.2887 0.050 Uiso 1 1 calc R U . . .
C44 C 0.04893(18) 0.10865(14) 0.43803(15) 0.0318(4) Uani 1 1 d . . . . .
C45 C -0.00703(18) 0.18943(16) 0.45375(16) 0.0360(4) Uani 1 1 d . . . . .
H45 H -0.0938 0.1829 0.4002 0.043 Uiso 1 1 calc R U . . .
C46 C 0.06193(17) 0.27881(15) 0.54609(15) 0.0323(4) Uani 1 1 d . . . . .
H46 H 0.0211 0.3322 0.5555 0.039 Uiso 1 1 calc R U . . .
C47 C 0.17875(17) 0.11900(14) 0.51919(14) 0.0285(4) Uani 1 1 d . . . . .
C48 C 0.23508(18) 0.03485(14) 0.50607(16) 0.0324(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C33 1.8339(18) . ?
P1 C1 1.8369(17) . ?
P1 C17 1.8427(17) . ?
C1 C14 1.399(2) . ?
C1 C2 1.409(2) . ?
C2 C15 1.429(2) . ?
C2 C3 1.444(2) . ?
C3 C4 1.347(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 C16 1.417(3) . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(3) . ?
C8 H8 0.9500 . ?
C9 C16 1.423(2) . ?
C9 C10 1.426(3) . ?
C10 C11 1.331(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.461(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C15 1.419(2) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.425(2) . ?
C17 C30 1.394(2) . ?
C17 C18 1.414(2) . ?
C18 C31 1.422(2) . ?
C18 C19 1.440(2) . ?
C19 C20 1.351(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 C32 1.414(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C32 1.423(2) . ?
C25 C26 1.428(3) . ?
C26 C27 1.318(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.453(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 C31 1.425(2) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.428(2) . ?
C33 C46 1.403(2) . ?
C33 C34 1.414(2) . ?
C34 C47 1.424(2) . ?
C34 C35 1.438(2) . ?
C35 C36 1.354(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.433(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(3) . ?
C37 C48 1.418(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(3) . ?
C40 H40 0.9500 . ?
C41 C48 1.429(3) . ?
C41 C42 1.450(3) . ?
C42 C43 1.292(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.431(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(3) . ?
C44 C47 1.424(3) . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.427(2) . ?

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
C33 P1 C1 102.96(8) . . ?
C33 P1 C17 102.01(8) . . ?
C1 P1 C17 102.18(8) . . ?
C14 C1 C2 119.09(15) . . ?
C14 C1 P1 123.10(13) . . ?
C2 C1 P1 117.74(12) . . ?
C1 C2 C15 119.73(15) . . ?
C1 C2 C3 122.80(15) . . ?
C15 C2 C3 117.46(15) . . ?
C4 C3 C2 121.91(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.68(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C16 119.34(18) . . ?
C6 C5 C4 122.35(18) . . ?
C16 C5 C4 118.30(16) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C16 118.8(2) . . ?
C8 C9 C10 122.79(19) . . ?
C16 C9 C10 118.39(18) . . ?
C11 C10 C9 122.36(18) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 121.09(18) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C15 119.04(16) . . ?
C13 C12 C11 122.94(17) . . ?
C15 C12 C11 118.01(17) . . ?
C14 C13 C12 120.89(16) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C1 121.39(17) . . ?
C13 C14 H14 119.3 . . ?
C1 C14 H14 119.3 . . ?
C12 C15 C16 119.96(15) . . ?
C12 C15 C2 119.84(16) . . ?
C16 C15 C2 120.17(15) . . ?
C5 C16 C9 119.38(17) . . ?
C5 C16 C15 120.45(16) . . ?
C9 C16 C15 120.16(17) . . ?
C30 C17 C18 118.99(16) . . ?
C30 C17 P1 122.62(13) . . ?
C18 C17 P1 118.39(12) . . ?
C17 C18 C31 119.51(15) . . ?
C17 C18 C19 123.17(15) . . ?
C31 C18 C19 117.31(15) . . ?
C20 C19 C18 122.06(15) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 121.62(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C32 119.30(17) . . ?
C22 C21 C20 122.67(18) . . ?
C32 C21 C20 118.02(15) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.26(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.55(18) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C32 118.72(19) . . ?
C24 C25 C26 122.61(18) . . ?
C32 C25 C26 118.66(18) . . ?
C27 C26 C25 122.12(18) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 121.62(19) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C31 118.65(16) . . ?
C29 C28 C27 123.14(18) . . ?
C31 C28 C27 118.21(18) . . ?
C30 C29 C28 121.15(17) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C17 121.62(17) . . ?
C29 C30 H30 119.2 . . ?
C17 C30 H30 119.2 . . ?
C18 C31 C28 120.04(16) . . ?
C18 C31 C32 120.51(15) . . ?
C28 C31 C32 119.44(15) . . ?
C21 C32 C25 119.59(16) . . ?
C21 C32 C31 120.46(15) . . ?
C25 C32 C31 119.94(17) . . ?
C46 C33 C34 119.08(16) . . ?
C46 C33 P1 121.47(13) . . ?
C34 C33 P1 119.33(13) . . ?
C33 C34 C47 119.43(15) . . ?
C33 C34 C35 123.16(16) . . ?
C47 C34 C35 117.40(16) . . ?
C36 C35 C34 122.03(17) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 121.44(18) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C48 118.74(19) . . ?
C38 C37 C36 123.0(2) . . ?
C48 C37 C36 118.30(17) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 121.5(2) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C48 118.73(19) . . ?
C40 C41 C42 124.01(18) . . ?
C48 C41 C42 117.26(17) . . ?
C43 C42 C41 123.29(18) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C42 C43 C44 121.40(19) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C47 119.08(16) . . ?
C45 C44 C43 121.93(17) . . ?
C47 C44 C43 118.99(17) . . ?
C46 C45 C44 120.88(17) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C33 121.55(17) . . ?
C45 C46 H46 119.2 . . ?
C33 C46 H46 119.2 . . ?
C44 C47 C34 119.96(16) . . ?
C44 C47 C48 119.46(16) . . ?
C34 C47 C48 120.58(16) . . ?
C37 C48 C47 120.17(17) . . ?
C37 C48 C41 120.24(17) . . ?
C47 C48 C41 119.59(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 P1 C1 C14 6.96(17) . . . . ?
C17 P1 C1 C14 -98.60(16) . . . . ?
C33 P1 C1 C2 -169.98(13) . . . . ?
C17 P1 C1 C2 84.46(14) . . . . ?
C14 C1 C2 C15 -0.8(2) . . . . ?
P1 C1 C2 C15 176.27(12) . . . . ?
C14 C1 C2 C3 179.93(16) . . . . ?
P1 C1 C2 C3 -3.0(2) . . . . ?
C1 C2 C3 C4 179.32(16) . . . . ?
C15 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -179.34(17) . . . . ?
C3 C4 C5 C16 0.0(3) . . . . ?
C16 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 179.35(18) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C16 0.4(3) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 -179.4(2) . . . . ?
C16 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -179.46(19) . . . . ?
C10 C11 C12 C15 -0.8(3) . . . . ?
C15 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C14 177.09(17) . . . . ?
C12 C13 C14 C1 0.6(3) . . . . ?
C2 C1 C14 C13 0.6(3) . . . . ?
P1 C1 C14 C13 -176.26(14) . . . . ?
C13 C12 C15 C16 179.49(16) . . . . ?
C11 C12 C15 C16 0.8(2) . . . . ?
C13 C12 C15 C2 1.4(2) . . . . ?
C11 C12 C15 C2 -177.34(15) . . . . ?
C1 C2 C15 C12 -0.2(2) . . . . ?
C3 C2 C15 C12 179.10(15) . . . . ?
C1 C2 C15 C16 -178.31(15) . . . . ?
C3 C2 C15 C16 1.0(2) . . . . ?
C6 C5 C16 C9 0.6(3) . . . . ?
C4 C5 C16 C9 -178.76(16) . . . . ?
C6 C5 C16 C15 -179.60(16) . . . . ?
C4 C5 C16 C15 1.0(2) . . . . ?
C8 C9 C16 C5 -0.8(3) . . . . ?
C10 C9 C16 C5 178.73(17) . . . . ?
C8 C9 C16 C15 179.40(17) . . . . ?
C10 C9 C16 C15 -1.1(3) . . . . ?
C12 C15 C16 C5 -179.64(15) . . . . ?
C2 C15 C16 C5 -1.6(2) . . . . ?
C12 C15 C16 C9 0.2(2) . . . . ?
C2 C15 C16 C9 178.25(15) . . . . ?
C33 P1 C17 C30 -93.00(16) . . . . ?
C1 P1 C17 C30 13.29(17) . . . . ?
C33 P1 C17 C18 86.79(14) . . . . ?
C1 P1 C17 C18 -166.92(13) . . . . ?
C30 C17 C18 C31 2.5(2) . . . . ?
P1 C17 C18 C31 -177.32(12) . . . . ?
C30 C17 C18 C19 -177.50(16) . . . . ?
P1 C17 C18 C19 2.7(2) . . . . ?
C17 C18 C19 C20 -179.29(16) . . . . ?
C31 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 179.91(18) . . . . ?
C19 C20 C21 C32 -1.1(3) . . . . ?
C32 C21 C22 C23 -0.3(3) . . . . ?
C20 C21 C22 C23 178.68(19) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C32 -0.7(3) . . . . ?
C23 C24 C25 C26 -179.49(19) . . . . ?
C24 C25 C26 C27 178.7(2) . . . . ?
C32 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 -179.9(2) . . . . ?
C26 C27 C28 C31 -0.1(3) . . . . ?
C31 C28 C29 C30 1.0(3) . . . . ?
C27 C28 C29 C30 -179.27(19) . . . . ?
C28 C29 C30 C17 -0.5(3) . . . . ?
C18 C17 C30 C29 -1.3(3) . . . . ?
P1 C17 C30 C29 178.48(15) . . . . ?
C17 C18 C31 C28 -2.0(2) . . . . ?
C19 C18 C31 C28 178.02(15) . . . . ?
C17 C18 C31 C32 178.87(15) . . . . ?
C19 C18 C31 C32 -1.2(2) . . . . ?
C29 C28 C31 C18 0.2(3) . . . . ?
C27 C28 C31 C18 -179.54(16) . . . . ?
C29 C28 C31 C32 179.41(17) . . . . ?
C27 C28 C31 C32 -0.4(3) . . . . ?
C22 C21 C32 C25 0.4(3) . . . . ?
C20 C21 C32 C25 -178.66(16) . . . . ?
C22 C21 C32 C31 179.69(16) . . . . ?
C20 C21 C32 C31 0.7(2) . . . . ?
C24 C25 C32 C21 0.1(3) . . . . ?
C26 C25 C32 C21 178.94(17) . . . . ?
C24 C25 C32 C31 -179.19(16) . . . . ?
C26 C25 C32 C31 -0.4(3) . . . . ?
C18 C31 C32 C21 0.5(2) . . . . ?
C28 C31 C32 C21 -178.71(16) . . . . ?
C18 C31 C32 C25 179.78(15) . . . . ?
C28 C31 C32 C25 0.6(2) . . . . ?
C1 P1 C33 C46 -92.29(15) . . . . ?
C17 P1 C33 C46 13.39(16) . . . . ?
C1 P1 C33 C34 91.74(14) . . . . ?
C17 P1 C33 C34 -162.58(13) . . . . ?
C46 C33 C34 C47 -0.1(2) . . . . ?
P1 C33 C34 C47 175.99(12) . . . . ?
C46 C33 C34 C35 179.47(16) . . . . ?
P1 C33 C34 C35 -4.5(2) . . . . ?
C33 C34 C35 C36 177.70(19) . . . . ?
C47 C34 C35 C36 -2.7(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 C38 -178.6(2) . . . . ?
C35 C36 C37 C48 1.5(3) . . . . ?
C48 C37 C38 C39 1.2(4) . . . . ?
C36 C37 C38 C39 -178.7(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C39 C40 C41 C48 0.4(3) . . . . ?
C39 C40 C41 C42 -179.3(2) . . . . ?
C40 C41 C42 C43 178.4(2) . . . . ?
C48 C41 C42 C43 -1.3(3) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C45 -178.48(19) . . . . ?
C42 C43 C44 C47 0.7(3) . . . . ?
C47 C44 C45 C46 0.4(3) . . . . ?
C43 C44 C45 C46 179.51(17) . . . . ?
C44 C45 C46 C33 1.0(3) . . . . ?
C34 C33 C46 C45 -1.1(3) . . . . ?
P1 C33 C46 C45 -177.09(14) . . . . ?
C45 C44 C47 C34 -1.5(2) . . . . ?
C43 C44 C47 C34 179.30(16) . . . . ?
C45 C44 C47 C48 177.76(16) . . . . ?
C43 C44 C47 C48 -1.4(2) . . . . ?
C33 C34 C47 C44 1.4(2) . . . . ?
C35 C34 C47 C44 -178.20(16) . . . . ?
C33 C34 C47 C48 -177.89(15) . . . . ?
C35 C34 C47 C48 2.5(2) . . . . ?
C38 C37 C48 C47 178.47(19) . . . . ?
C36 C37 C48 C47 -1.6(3) . . . . ?
C38 C37 C48 C41 -2.0(3) . . . . ?
C36 C37 C48 C41 177.91(18) . . . . ?
C44 C47 C48 C37 -179.69(17) . . . . ?
C34 C47 C48 C37 -0.4(3) . . . . ?
C44 C47 C48 C41 0.8(2) . . . . ?
C34 C47 C48 C41 -179.93(15) . . . . ?
C40 C41 C48 C37 1.2(3) . . . . ?
C42 C41 C48 C37 -178.99(17) . . . . ?
C40 C41 C48 C47 -179.26(17) . . . . ?
C42 C41 C48 C47 0.5(3) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.068


_diffrn_standards_decay_%        0.0

