# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1056079'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H51 P10'
_chemical_formula_weight         1081.71

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'

_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                   10.102(2)
_cell_length_b                   13.842(3)
_cell_length_c                   19.518(4)
_cell_angle_alpha                90.19(3)
_cell_angle_beta                 93.99(3)
_cell_angle_gamma                93.20(3)
_cell_volume                     2718.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.3425
_cell_measurement_theta_max      26.3975

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1122
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612855
_exptl_absorpt_correction_T_max  0.745321
_exptl_absorpt_process_details   'TwinAbs-2008/3 (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            11007
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         26.50
_reflns_number_total             11007
_reflns_number_gt                9868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'

_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. 
;

_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)+(0.0380P)²+3.2001P] 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         11007
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78274(9) 0.27975(6) 0.15982(4) 0.02736(19) Uani 1 1 d . . .
P2 P 0.95782(9) 0.33511(6) 0.10648(5) 0.0286(2) Uani 1 1 d . . .
P3 P 0.85561(9) 0.39854(7) 0.01507(5) 0.0299(2) Uani 1 1 d . . .
P4 P 0.74421(9) 0.26298(6) -0.01753(4) 0.02771(19) Uani 1 1 d . . .
P5 P 0.71919(9) 0.17395(6) 0.07675(4) 0.02737(19) Uani 1 1 d . . .
P6 P 0.23755(14) 0.24068(14) 0.49725(6) 0.0757(5) Uani 1 1 d . . .
P7 P 0.36217(14) 0.37236(12) 0.52338(6) 0.0647(4) Uani 1 1 d . C .
P8 P 0.47333(11) 0.32041(9) 0.61703(5) 0.0431(3) Uani 1 1 d . . .
P9 P 0.30539(10) 0.26199(8) 0.67449(5) 0.0366(2) Uani 1 1 d . C .
P10 P 0.22886(13) 0.15621(10) 0.59332(6) 0.0583(4) Uani 1 1 d . C .
C11 C 0.8675(4) 0.2008(3) 0.22238(18) 0.0352(8) Uani 1 1 d . . .
C12 C 0.9683(5) 0.1418(3) 0.2083(2) 0.0561(12) Uani 1 1 d . . .
H12A H 0.9969 0.1395 0.1630 0.067 Uiso 1 1 calc R . .
C13 C 1.0283(6) 0.0859(4) 0.2589(3) 0.0732(16) Uani 1 1 d . . .
H13A H 1.0990 0.0471 0.2485 0.088 Uiso 1 1 calc R . .
C14 C 0.9863(7) 0.0865(4) 0.3238(3) 0.090(2) Uani 1 1 d . . .
H14A H 1.0272 0.0479 0.3584 0.108 Uiso 1 1 calc R . .
C15 C 0.8853(8) 0.1427(5) 0.3387(3) 0.106(3) Uani 1 1 d . . .
H15A H 0.8558 0.1431 0.3838 0.127 Uiso 1 1 calc R . .
C16 C 0.8246(6) 0.1998(4) 0.2875(2) 0.0738(17) Uani 1 1 d . . .
H16A H 0.7533 0.2380 0.2981 0.089 Uiso 1 1 calc R . .
C21 C 1.0162(3) 0.4418(2) 0.15919(18) 0.0298(7) Uani 1 1 d . . .
C22 C 0.9362(4) 0.4942(3) 0.1992(2) 0.0377(8) Uani 1 1 d . . .
H22A H 0.8439 0.4768 0.1996 0.045 Uiso 1 1 calc R . .
C23 C 0.9915(4) 0.5721(3) 0.2386(2) 0.0438(10) Uani 1 1 d . . .
H23A H 0.9369 0.6079 0.2658 0.053 Uiso 1 1 calc R . .
C24 C 1.1244(4) 0.5974(3) 0.2382(2) 0.0480(10) Uani 1 1 d . . .
H24A H 1.1617 0.6499 0.2659 0.058 Uiso 1 1 calc R . .
C25 C 1.2050(4) 0.5471(3) 0.1976(2) 0.0497(11) Uani 1 1 d . . .
H25A H 1.2967 0.5659 0.1965 0.060 Uiso 1 1 calc R . .
C26 C 1.1503(4) 0.4692(3) 0.1589(2) 0.0398(9) Uani 1 1 d . . .
H26A H 1.2054 0.4339 0.1315 0.048 Uiso 1 1 calc R . .
C31 C 0.7273(3) 0.4723(3) 0.04658(17) 0.0304(7) Uani 1 1 d . . .
C32 C 0.6051(3) 0.4373(3) 0.06729(18) 0.0330(8) Uani 1 1 d . . .
H32A H 0.5808 0.3701 0.0636 0.040 Uiso 1 1 calc R . .
C33 C 0.5176(4) 0.5002(3) 0.0934(2) 0.0403(9) Uani 1 1 d . . .
H33A H 0.4345 0.4758 0.1081 0.048 Uiso 1 1 calc R . .
C34 C 0.5518(4) 0.5978(3) 0.0980(2) 0.0439(10) Uani 1 1 d . . .
H34A H 0.4926 0.6405 0.1162 0.053 Uiso 1 1 calc R . .
C35 C 0.6707(5) 0.6336(3) 0.0763(2) 0.0509(11) Uani 1 1 d . . .
H35A H 0.6931 0.7011 0.0790 0.061 Uiso 1 1 calc R . .
C36 C 0.7591(4) 0.5714(3) 0.0503(2) 0.0430(9) Uani 1 1 d . . .
H36A H 0.8412 0.5967 0.0350 0.052 Uiso 1 1 calc R . .
C41 C 0.8782(3) 0.2017(2) -0.05664(17) 0.0286(7) Uani 1 1 d . . .
C42 C 0.9605(4) 0.2518(3) -0.10054(19) 0.0403(9) Uani 1 1 d . . .
H42A H 0.9549 0.3197 -0.1056 0.048 Uiso 1 1 calc R . .
C43 C 1.0503(4) 0.2039(3) -0.1369(2) 0.0463(10) Uani 1 1 d . . .
H43A H 1.1060 0.2393 -0.1663 0.056 Uiso 1 1 calc R . .
C44 C 1.0592(4) 0.1060(3) -0.1306(2) 0.0456(10) Uani 1 1 d . . .
H44A H 1.1208 0.0732 -0.1555 0.055 Uiso 1 1 calc R . .
C45 C 0.9786(5) 0.0559(3) -0.0881(2) 0.0572(13) Uani 1 1 d . . .
H45A H 0.9853 -0.0120 -0.0833 0.069 Uiso 1 1 calc R . .
C46 C 0.8867(4) 0.1028(3) -0.0519(2) 0.0474(10) Uani 1 1 d . . .
H46A H 0.8296 0.0665 -0.0237 0.057 Uiso 1 1 calc R . .
C51 C 0.5361(3) 0.1722(2) 0.07412(18) 0.0302(7) Uani 1 1 d . . .
C52 C 0.4630(4) 0.2071(3) 0.1256(2) 0.0425(9) Uani 1 1 d . . .
H52A H 0.5074 0.2349 0.1661 0.051 Uiso 1 1 calc R . .
C53 C 0.3249(4) 0.2012(3) 0.1180(3) 0.0575(12) Uani 1 1 d . . .
H53A H 0.2756 0.2257 0.1533 0.069 Uiso 1 1 calc R . .
C54 C 0.2586(4) 0.1604(3) 0.0600(3) 0.0575(13) Uani 1 1 d . . .
H54A H 0.1642 0.1575 0.0550 0.069 Uiso 1 1 calc R . .
C55 C 0.3297(4) 0.1243(3) 0.0096(2) 0.0500(11) Uani 1 1 d . . .
H55A H 0.2845 0.0956 -0.0303 0.060 Uiso 1 1 calc R . .
C56 C 0.4680(4) 0.1293(3) 0.0165(2) 0.0403(9) Uani 1 1 d . . .
H56A H 0.5164 0.1031 -0.0185 0.048 Uiso 1 1 calc R . .
C62 C 0.3297(7) 0.1563(4) 0.3851(3) 0.0740(16) Uani 1 1 d . . .
H62A H 0.2395 0.1601 0.3685 0.089 Uiso 1 1 calc R A 1
C63 C 0.4134(10) 0.1067(5) 0.3464(4) 0.097(3) Uani 1 1 d . C .
H63A H 0.3749 0.0747 0.3060 0.117 Uiso 1 1 calc R B 1
C61A C 0.3691(13) 0.1978(8) 0.4429(6) 0.045(3) Uani 0.489(7) 1 d P C 1
H61A H 0.3110 0.2274 0.4718 0.054 Uiso 0.489(7) 1 calc PR C 1
C64A C 0.5224(17) 0.1009(12) 0.3583(7) 0.074(4) Uani 0.489(7) 1 d P C 1
H64A H 0.5729 0.0660 0.3283 0.088 Uiso 0.489(7) 1 calc PR C 1
C65A C 0.5812(12) 0.1430(10) 0.4147(6) 0.078(4) Uani 0.489(7) 1 d P C 1
H65A H 0.6738 0.1384 0.4255 0.093 Uiso 0.489(7) 1 calc PR C 1
C66A C 0.5039(11) 0.1947(8) 0.4584(5) 0.064(3) Uani 0.489(7) 1 d P C 1
H66A H 0.5446 0.2270 0.4981 0.077 Uiso 0.489(7) 1 calc PR C 1
C61B C 0.3519(10) 0.1553(8) 0.4570(5) 0.038(2) Uani 0.511(7) 1 d P C 2
H61B H 0.3032 0.1967 0.4834 0.046 Uiso 0.511(7) 1 calc PR C 2
C64B C 0.5219(11) 0.0506(9) 0.3845(8) 0.066(3) Uani 0.511(7) 1 d P C 2
H64B H 0.5864 0.0207 0.3598 0.079 Uiso 0.511(7) 1 calc PR C 2
C65B C 0.5253(8) 0.0440(7) 0.4538(5) 0.057(3) Uani 0.511(7) 1 d P C 2
H65B H 0.5856 0.0028 0.4770 0.069 Uiso 0.511(7) 1 calc PR C 2
C66B C 0.4420(8) 0.0964(7) 0.4916(5) 0.055(3) Uani 0.511(7) 1 d P C 2
H66B H 0.4463 0.0922 0.5402 0.067 Uiso 0.511(7) 1 calc PR C 2
C71 C 0.2406(5) 0.4545(4) 0.5526(2) 0.0626(15) Uani 1 1 d . . .
C72 C 0.1143(5) 0.4264(5) 0.5722(2) 0.0676(16) Uani 1 1 d . C .
H72A H 0.0849 0.3600 0.5720 0.081 Uiso 1 1 calc R . .
C73 C 0.0306(6) 0.4982(5) 0.5925(3) 0.0752(18) Uani 1 1 d . . .
H73A H -0.0551 0.4797 0.6069 0.090 Uiso 1 1 calc R C .
C74 C 0.0715(7) 0.5932(5) 0.5916(3) 0.084(2) Uani 1 1 d . C .
H74A H 0.0136 0.6407 0.6048 0.101 Uiso 1 1 calc R . .
C75 C 0.1955(6) 0.6214(5) 0.5720(3) 0.0836(19) Uani 1 1 d . . .
H75A H 0.2233 0.6881 0.5715 0.100 Uiso 1 1 calc R C .
C76 C 0.2806(6) 0.5518(5) 0.5526(3) 0.0762(18) Uani 1 1 d . C .
H76A H 0.3667 0.5713 0.5394 0.091 Uiso 1 1 calc R . .
C81 C 0.5165(4) 0.4383(3) 0.6579(2) 0.0422(10) Uani 1 1 d . C .
C82 C 0.4418(4) 0.4833(3) 0.7052(2) 0.0498(11) Uani 1 1 d . . .
H82A H 0.3633 0.4510 0.7197 0.060 Uiso 1 1 calc R C .
C83 C 0.4810(5) 0.5742(3) 0.7312(3) 0.0589(12) Uani 1 1 d . C .
H83A H 0.4305 0.6034 0.7641 0.071 Uiso 1 1 calc R . .
C84 C 0.5929(6) 0.6223(4) 0.7094(3) 0.0682(14) Uani 1 1 d . . .
H84A H 0.6181 0.6857 0.7260 0.082 Uiso 1 1 calc R C .
C85 C 0.6686(6) 0.5786(4) 0.6635(3) 0.0678(14) Uani 1 1 d . C .
H85A H 0.7466 0.6117 0.6489 0.081 Uiso 1 1 calc R . .
C86 C 0.6316(5) 0.4871(4) 0.6385(2) 0.0546(12) Uani 1 1 d . . .
H86A H 0.6855 0.4570 0.6077 0.066 Uiso 1 1 calc R C .
C91 C 0.3973(4) 0.1807(3) 0.73253(18) 0.0348(8) Uani 1 1 d . . .
C92 C 0.3396(4) 0.0916(3) 0.7523(2) 0.0418(9) Uani 1 1 d . C .
H92A H 0.2535 0.0707 0.7334 0.050 Uiso 1 1 calc R . .
C93 C 0.4070(5) 0.0336(3) 0.7992(2) 0.0488(10) Uani 1 1 d . . .
H93A H 0.3665 -0.0266 0.8120 0.059 Uiso 1 1 calc R C .
C94 C 0.5314(5) 0.0621(3) 0.8273(2) 0.0492(11) Uani 1 1 d . C .
H94A H 0.5769 0.0214 0.8589 0.059 Uiso 1 1 calc R . .
C95 C 0.5900(5) 0.1498(3) 0.8096(2) 0.0522(11) Uani 1 1 d . . .
H95A H 0.6759 0.1699 0.8292 0.063 Uiso 1 1 calc R C .
C96 C 0.5231(4) 0.2089(3) 0.7628(2) 0.0459(10) Uani 1 1 d . C .
H96A H 0.5638 0.2697 0.7513 0.055 Uiso 1 1 calc R . .
C101 C 0.0492(5) 0.1547(3) 0.6040(3) 0.0605(13) Uani 1 1 d . . .
C102 C -0.0388(8) 0.1228(6) 0.5493(4) 0.112(3) Uani 1 1 d . C .
H10A H -0.0060 0.1085 0.5062 0.135 Uiso 1 1 calc R . .
C103 C -0.1737(10) 0.1121(9) 0.5575(6) 0.171(6) Uani 1 1 d . . .
H10B H -0.2326 0.0946 0.5188 0.205 Uiso 1 1 calc R C .
C104 C -0.2228(7) 0.1254(6) 0.6174(7) 0.143(5) Uani 1 1 d . C .
H10C H -0.3155 0.1142 0.6217 0.171 Uiso 1 1 calc R . .
C105 C -0.1389(6) 0.1562(4) 0.6754(4) 0.095(2) Uani 1 1 d . . .
H105 H -0.1737 0.1674 0.7185 0.114 Uiso 1 1 calc R C .
C106 C -0.0042(5) 0.1695(4) 0.6668(3) 0.0670(15) Uani 1 1 d . C .
H10F H 0.0539 0.1894 0.7053 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C11 1.841(4) . ?
P1 P2 2.2159(14) . ?
P1 P5 2.2182(14) . ?
P2 C21 1.843(4) . ?
P2 P3 2.2079(15) . ?
P3 C31 1.832(4) . ?
P3 P4 2.2022(14) . ?
P4 C41 1.844(3) . ?
P4 P5 2.2391(14) . ?
P5 C51 1.845(4) . ?
P6 C61A 1.877(12) . ?
P6 C61B 1.904(11) . ?
P6 P7 2.195(3) . ?
P6 P10 2.217(2) . ?
P7 C71 1.837(5) . ?
P7 P8 2.2209(16) . ?
P8 C81 1.831(5) . ?
P8 P9 2.2152(16) . ?
P9 C91 1.842(4) . ?
P9 P10 2.2225(17) . ?
P10 C101 1.840(5) . ?
C11 C16 1.372(6) . ?
C11 C12 1.381(6) . ?
C12 C13 1.385(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.362(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.363(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.404(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.386(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.368(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.395(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.377(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.369(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.379(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.385(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.369(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.366(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.389(5) . ?
C51 C56 1.391(5) . ?
C52 C53 1.390(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.378(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.366(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C62 C61A 1.293(14) . ?
C62 C63 1.381(8) . ?
C62 C61B 1.407(12) . ?
C62 H62A 0.9500 . ?
C63 C64A 1.117(16) . ?
C63 C64B 1.531(17) . ?
C63 H63A 0.9500 . ?
C61A C66A 1.377(16) . ?
C61A H61A 0.9500 . ?
C64A C65A 1.331(19) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.414(13) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C61B C66B 1.396(15) . ?
C61B H61B 0.9500 . ?
C64B C65B 1.354(16) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.388(12) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C71 C76 1.384(8) . ?
C71 C72 1.393(7) . ?
C72 C73 1.412(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.357(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.372(9) . ?
C74 H74A 0.9500 . ?
C75 C76 1.394(7) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C86 1.387(6) . ?
C81 C82 1.399(6) . ?
C82 C83 1.381(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.374(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.377(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.379(7) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C96 1.399(5) . ?
C91 C92 1.401(6) . ?
C92 C93 1.388(6) . ?
C92 H92A 0.9500 . ?
C93 C94 1.372(6) . ?
C93 H93A 0.9500 . ?
C94 C95 1.376(6) . ?
C94 H94A 0.9500 . ?
C95 C96 1.393(6) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C101 C106 1.393(8) . ?
C101 C102 1.395(7) . ?
C102 C103 1.382(12) . ?
C102 H10A 0.9500 . ?
C103 C104 1.318(15) . ?
C103 H10B 0.9500 . ?
C104 C105 1.416(12) . ?
C104 H10C 0.9500 . ?
C105 C106 1.384(7) . ?
C105 H105 0.9500 . ?
C106 H10F 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
C11 P1 P2 98.72(13) . . ?
C11 P1 P5 100.53(12) . . ?
P2 P1 P5 92.87(5) . . ?
C21 P2 P3 103.34(12) . . ?
C21 P2 P1 102.05(12) . . ?
P3 P2 P1 99.58(5) . . ?
C31 P3 P4 103.24(12) . . ?
C31 P3 P2 106.48(12) . . ?
P4 P3 P2 94.74(5) . . ?
C41 P4 P3 99.01(12) . . ?
C41 P4 P5 101.25(12) . . ?
P3 P4 P5 107.28(5) . . ?
C51 P5 P1 103.31(12) . . ?
C51 P5 P4 97.10(12) . . ?
P1 P5 P4 101.91(5) . . ?
C61A P6 C61B 20.4(3) . . ?
C61A P6 P7 89.9(4) . . ?
C61B P6 P7 105.3(3) . . ?
C61A P6 P10 111.2(3) . . ?
C61B P6 P10 93.7(4) . . ?
P7 P6 P10 106.29(7) . . ?
C71 P7 P6 102.2(2) . . ?
C71 P7 P8 106.65(15) . . ?
P6 P7 P8 98.99(8) . . ?
C81 P8 P9 103.34(14) . . ?
C81 P8 P7 97.97(13) . . ?
P9 P8 P7 99.89(7) . . ?
C91 P9 P8 98.59(13) . . ?
C91 P9 P10 99.48(13) . . ?
P8 P9 P10 94.90(7) . . ?
C101 P10 P6 99.80(17) . . ?
C101 P10 P9 100.80(17) . . ?
P6 P10 P9 103.54(8) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 116.7(3) . . ?
C12 C11 P1 125.1(3) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 120.4(5) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 P2 116.3(3) . . ?
C22 C21 P2 124.7(3) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C32 C31 C36 118.9(3) . . ?
C32 C31 P3 125.6(3) . . ?
C36 C31 P3 115.5(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C46 C41 C42 117.9(3) . . ?
C46 C41 P4 120.9(3) . . ?
C42 C41 P4 120.4(3) . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.9(4) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C41 C46 C45 120.4(4) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C52 C51 C56 118.5(4) . . ?
C52 C51 P5 125.2(3) . . ?
C56 C51 P5 116.2(3) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53A 119.5 . . ?
C52 C53 H53A 119.5 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 120.7(4) . . ?
C51 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C61A C62 C63 122.7(9) . . ?
C61A C62 C61B 28.3(4) . . ?
C63 C62 C61B 118.2(7) . . ?
C61A C62 H62A 118.7 . . ?
C63 C62 H62A 118.7 . . ?
C61B C62 H62A 115.1 . . ?
C64A C63 C62 125.8(11) . . ?
C64A C63 C64B 33.8(8) . . ?
C62 C63 C64B 117.9(7) . . ?
C64A C63 H63A 117.1 . . ?
C62 C63 H63A 117.1 . . ?
C64B C63 H63A 113.5 . . ?
C62 C61A C66A 113.1(10) . . ?
C62 C61A P6 117.2(9) . . ?
C66A C61A P6 129.3(9) . . ?
C62 C61A H61A 123.4 . . ?
C66A C61A H61A 123.4 . . ?
P6 C61A H61A 8.2 . . ?
C63 C64A C65A 119.7(13) . . ?
C63 C64A H64A 120.2 . . ?
C65A C64A H64A 120.2 . . ?
C64A C65A C66A 119.0(12) . . ?
C64A C65A H65A 120.5 . . ?
C66A C65A H65A 120.5 . . ?
C61A C66A C65A 119.5(10) . . ?
C61A C66A H66A 120.3 . . ?
C65A C66A H66A 120.3 . . ?
C66B C61B C62 123.3(9) . . ?
C66B C61B P6 126.9(8) . . ?
C62 C61B P6 109.8(7) . . ?
C66B C61B H61B 118.3 . . ?
C62 C61B H61B 118.3 . . ?
P6 C61B H61B 8.8 . . ?
C65B C64B C63 119.6(8) . . ?
C65B C64B H64B 120.2 . . ?
C63 C64B H64B 120.2 . . ?
C64B C65B C66B 121.0(10) . . ?
C64B C65B H65B 119.5 . . ?
C66B C65B H65B 119.5 . . ?
C65B C66B C61B 119.1(9) . . ?
C65B C66B H66B 120.5 . . ?
C61B C66B H66B 120.5 . . ?
C76 C71 C72 119.4(5) . . ?
C76 C71 P7 115.3(4) . . ?
C72 C71 P7 125.3(5) . . ?
C71 C72 C73 119.0(6) . . ?
C71 C72 H72A 120.5 . . ?
C73 C72 H72A 120.5 . . ?
C74 C73 C72 120.6(6) . . ?
C74 C73 H73A 119.7 . . ?
C72 C73 H73A 119.7 . . ?
C73 C74 C75 120.7(5) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C74 C75 C76 119.8(7) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C71 C76 C75 120.6(6) . . ?
C71 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C86 C81 C82 118.1(4) . . ?
C86 C81 P8 116.5(3) . . ?
C82 C81 P8 125.4(3) . . ?
C83 C82 C81 120.8(4) . . ?
C83 C82 H82A 119.6 . . ?
C81 C82 H82A 119.6 . . ?
C84 C83 C82 120.0(5) . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 120.1(5) . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C84 C85 C86 120.2(5) . . ?
C84 C85 H85A 119.9 . . ?
C86 C85 H85A 119.9 . . ?
C85 C86 C81 120.9(4) . . ?
C85 C86 H86A 119.6 . . ?
C81 C86 H86A 119.6 . . ?
C96 C91 C92 117.4(4) . . ?
C96 C91 P9 121.1(3) . . ?
C92 C91 P9 121.2(3) . . ?
C93 C92 C91 120.6(4) . . ?
C93 C92 H92A 119.7 . . ?
C91 C92 H92A 119.7 . . ?
C94 C93 C92 120.8(4) . . ?
C94 C93 H93A 119.6 . . ?
C92 C93 H93A 119.6 . . ?
C93 C94 C95 119.9(4) . . ?
C93 C94 H94A 120.0 . . ?
C95 C94 H94A 120.0 . . ?
C94 C95 C96 119.8(4) . . ?
C94 C95 H95A 120.1 . . ?
C96 C95 H95A 120.1 . . ?
C95 C96 C91 121.4(4) . . ?
C95 C96 H96A 119.3 . . ?
C91 C96 H96A 119.3 . . ?
C106 C101 C102 117.1(6) . . ?
C106 C101 P10 123.4(4) . . ?
C102 C101 P10 118.7(5) . . ?
C103 C102 C101 120.3(8) . . ?
C103 C102 H10A 119.8 . . ?
C101 C102 H10A 119.8 . . ?
C104 C103 C102 121.9(8) . . ?
C104 C103 H10B 119.1 . . ?
C102 C103 H10B 119.1 . . ?
C103 C104 C105 120.7(8) . . ?
C103 C104 H10C 119.7 . . ?
C105 C104 H10C 119.7 . . ?
C106 C105 C104 117.5(8) . . ?
C106 C105 H105 121.3 . . ?
C104 C105 H105 121.3 . . ?
C105 C106 C101 122.4(6) . . ?
C105 C106 H10F 118.8 . . ?
C101 C106 H10F 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.738
_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. 
# 
#######################################################################

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1056080'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 P6'
_chemical_formula_weight         732.57

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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.
;

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'

_cell_length_a                   13.896(3)
_cell_length_b                   13.896(3)
_cell_length_c                   20.034(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3350.0(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4669
_cell_measurement_theta_min      2.6455
_cell_measurement_theta_max      25.9365

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7835
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             1405
_reflns_number_gt                1184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


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

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0695P)²+2.2646P] 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         1405
_refine_ls_number_parameters     113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
P P 0.48540(4) 0.78043(4) 0.13781(2) 0.0364(2) Uani 1 1 d . . . . .
C1A C 0.6153(4) 0.8804(5) 0.1835(4) 0.043(2) Uani 0.583(16) 1 d G . P A 1
C2A C 0.6973(7) 0.9600(6) 0.1425(2) 0.088(3) Uani 0.583(16) 1 d G . P A 1
H2AA H 0.6860 0.9577 0.0957 0.106 Uiso 0.583(16) 1 calc R U P A 1
C3A C 0.7959(7) 1.0428(6) 0.1702(2) 0.105(4) Uani 0.583(16) 1 d G . P A 1
H3AA H 0.8520 1.0971 0.1423 0.125 Uiso 0.583(16) 1 calc R U P A 1
C4A C 0.8125(5) 1.0460(5) 0.2388(3) 0.0588(18) Uani 0.583(16) 1 d G . P A 1
C5A C 0.7305(6) 0.9665(6) 0.2797(2) 0.0507(19) Uani 0.583(16) 1 d G . P A 1
H5AA H 0.7419 0.9687 0.3266 0.061 Uiso 0.583(16) 1 calc R U P A 1
C6A C 0.6319(5) 0.8837(6) 0.2520(3) 0.0390(16) Uani 0.583(16) 1 d G . P A 1
H6AA H 0.5759 0.8293 0.2800 0.047 Uiso 0.583(16) 1 calc R U P A 1
C7A C 0.9179(7) 1.1322(6) 0.2712(5) 0.079(2) Uani 0.583(16) 1 d . . P A 1
H7AA H 0.9128 1.1199 0.3196 0.118 Uiso 0.583(16) 1 calc R U P A 1
H7AB H 0.9807 1.1267 0.2535 0.118 Uiso 0.583(16) 1 calc R U P A 1
H7AC H 0.9290 1.2063 0.2618 0.118 Uiso 0.583(16) 1 calc R U P A 1
C1B C 0.6207(5) 0.8763(7) 0.1739(6) 0.048(3) Uani 0.417(16) 1 d G . P A 2
C2B C 0.7128(6) 0.9164(13) 0.1323(5) 0.086(4) Uani 0.417(16) 1 d G . P A 2
H2BA H 0.7036 0.8956 0.0865 0.103 Uiso 0.417(16) 1 calc R U P A 2
C3B C 0.8184(5) 0.9871(16) 0.1575(7) 0.128(8) Uani 0.417(16) 1 d G . P A 2
H3BA H 0.8814 1.0145 0.1290 0.154 Uiso 0.417(16) 1 calc R U P A 2
C4B C 0.8319(7) 1.0176(11) 0.2244(8) 0.105(6) Uani 0.417(16) 1 d G . P A 2
C5B C 0.7398(10) 0.9775(9) 0.2661(7) 0.058(3) Uani 0.417(16) 1 d G . P A 2
H5BA H 0.7490 0.9984 0.3118 0.070 Uiso 0.417(16) 1 calc R U P A 2
C6B C 0.6342(7) 0.9069(10) 0.2408(6) 0.042(3) Uani 0.417(16) 1 d G . P A 2
H6BA H 0.5713 0.8795 0.2693 0.050 Uiso 0.417(16) 1 calc R U P A 2
C7B C 0.9499(14) 1.114(2) 0.2541(14) 0.205(13) Uani 0.417(16) 1 d . . P A 2
H7BA H 1.0079 1.1349 0.2202 0.308 Uiso 0.417(16) 1 calc R U P A 2
H7BB H 0.9439 1.1788 0.2663 0.308 Uiso 0.417(16) 1 calc R U P A 2
H7BC H 0.9692 1.0856 0.2937 0.308 Uiso 0.417(16) 1 calc R U P 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
P C1B 1.825(7) . ?
P C1A 1.875(5) . ?
P P 2.2271(8) 14_455 ?
P P 2.2271(8) 15 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.499(9) . ?
C5A C6A 1.3900 . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.624(19) . ?
C5B C6B 1.3900 . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B P P 99.0(3) . 14_455 ?
C1A P P 97.7(2) . 14_455 ?
C1B P P 102.4(3) . 15 ?
C1A P P 96.0(2) . 15 ?
P P P 95.50(3) 14_455 15 ?
C2A C1A C6A 120.0 . . ?
C2A C1A P 113.9(4) . . ?
C6A C1A P 126.1(4) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7A 122.3(5) . . ?
C5A C4A C7A 117.7(5) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C1A C6A H6AA 120.0 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P 117.5(5) . . ?
C6B C1B P 122.5(5) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2BA 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 117.3(10) . . ?
C3B C4B C7B 122.1(10) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6BA 120.0 . . ?
C1B C6B H6BA 120.0 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.049

_shelxl_version_number           2014/6

