# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_domdom1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H58 O10 P2'
_chemical_formula_weight         929.00

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'

_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                   11.2018(6)
_cell_length_b                   11.2296(6)
_cell_length_c                   11.4596(6)
_cell_angle_alpha                118.377(6)
_cell_angle_beta                 107.308(5)
_cell_angle_gamma                93.323(4)
_cell_volume                     1176.28(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5243
_cell_measurement_theta_min      3.0743
_cell_measurement_theta_max      30.0555

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_min  0.97886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12035
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5378
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    xp
_computing_publication_material  xp

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6195P] where P=(Fo^2^+2Fc^2^)/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         5378
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
C1 C 0.3979(2) 1.0355(2) 0.9859(2) 0.0305(5) Uani 1 1 d . . .
C2 C 0.46851(19) 0.9324(2) 0.7141(2) 0.0256(5) Uani 1 1 d . . .
C3 C 0.3370(2) 0.8647(2) 0.5903(2) 0.0253(5) Uani 1 1 d . . .
C4 C 0.32897(19) 0.7995(2) 0.4483(2) 0.0218(4) Uani 1 1 d . . .
H4 H 0.4052 0.7878 0.4280 0.026 Uiso 1 1 calc R . .
C3S C 0.9979(6) 0.7785(7) 0.9817(6) 0.0331(13) Uani 0.510(6) 1 d P A 1
H3S3 H 0.9263 0.8144 1.0101 0.040 Uiso 0.510(6) 1 calc PR A 1
H3S4 H 1.0724 0.8012 1.0676 0.040 Uiso 0.510(6) 1 calc PR A 1
C2S C 0.9569(7) 0.6231(6) 0.8718(7) 0.0354(14) Uani 0.510(6) 1 d P A 1
H2S3 H 0.9766 0.5686 0.9193 0.042 Uiso 0.510(6) 1 calc PR A 1
H2S4 H 0.8633 0.5946 0.8154 0.042 Uiso 0.510(6) 1 calc PR A 1
O1S O 1.0293(4) 0.6011(4) 0.7815(4) 0.0342(11) Uani 0.510(6) 1 d P A 1
C1S C 1.0679(4) 0.7299(4) 0.7901(5) 0.0269(11) Uani 0.510(6) 1 d P A 1
H1S3 H 1.1619 0.7540 0.8148 0.032 Uiso 0.510(6) 1 calc PR A 1
H1S4 H 1.0230 0.7240 0.6983 0.032 Uiso 0.510(6) 1 calc PR A 1
O1SB O 1.0862(4) 0.6931(4) 0.8569(5) 0.0359(12) Uani 0.490(6) 1 d P A 2
C1SB C 1.0142(7) 0.6009(7) 0.8768(8) 0.0395(16) Uani 0.490(6) 1 d P A 2
H1S1 H 1.0654 0.6013 0.9639 0.047 Uiso 0.490(6) 1 calc PR A 2
H1S2 H 0.9909 0.5048 0.7940 0.047 Uiso 0.490(6) 1 calc PR A 2
C2SB C 0.8951(6) 0.6511(6) 0.8911(6) 0.0344(13) Uani 0.490(6) 1 d P A 2
H2S1 H 0.8254 0.6125 0.7967 0.041 Uiso 0.490(6) 1 calc PR A 2
H2S2 H 0.8638 0.6267 0.9510 0.041 Uiso 0.490(6) 1 calc PR A 2
C3SB C 0.9431(8) 0.8047(7) 0.9622(9) 0.0514(19) Uani 0.490(6) 1 d P A 2
H3S1 H 0.8701 0.8482 0.9471 0.062 Uiso 0.490(6) 1 calc PR A 2
H3S2 H 0.9884 0.8459 1.0662 0.062 Uiso 0.490(6) 1 calc PR A 2
C4S C 1.0319(3) 0.8302(3) 0.9000(3) 0.0496(7) Uani 1 1 d . . .
H5S1 H 0.9577 0.8590 0.8566 0.059 Uiso 1 1 calc R A 1
H5S2 H 1.1043 0.9137 0.9648 0.059 Uiso 1 1 calc R A 1
C5 C 0.2112(2) 0.7520(2) 0.3374(2) 0.0247(4) Uani 1 1 d . . .
H5 H 0.2077 0.7083 0.2418 0.030 Uiso 1 1 calc R . .
C6 C 0.0987(2) 0.7671(2) 0.3635(2) 0.0328(5) Uani 1 1 d . . .
C7 C 0.1041(2) 0.8277(3) 0.5039(3) 0.0497(8) Uani 1 1 d . . .
H7 H 0.0274 0.8359 0.5236 0.060 Uiso 1 1 calc R . .
C8 C 0.2229(2) 0.8758(3) 0.6144(2) 0.0441(7) Uani 1 1 d . . .
H8 H 0.2261 0.9178 0.7097 0.053 Uiso 1 1 calc R . .
C9 C -0.1291(2) 0.7369(5) 0.2693(3) 0.0817(14) Uani 1 1 d . . .
H9A H -0.1227 0.8356 0.3339 0.123 Uiso 1 1 calc R . .
H9B H -0.1462 0.6830 0.3116 0.123 Uiso 1 1 calc R . .
H9C H -0.1994 0.7031 0.1777 0.123 Uiso 1 1 calc R . .
C10 C 0.57168(19) 0.8585(2) 0.6698(2) 0.0228(4) Uani 1 1 d . . .
C11 C 0.67316(19) 0.9212(2) 0.6554(3) 0.0301(5) Uani 1 1 d . . .
H11 H 0.6840 1.0163 0.6816 0.036 Uiso 1 1 calc R . .
C12 C 0.7577(2) 0.8477(3) 0.6039(4) 0.0490(8) Uani 1 1 d . . .
H12 H 0.8263 0.8931 0.5957 0.059 Uiso 1 1 calc R . .
C13 C 0.7453(2) 0.7085(3) 0.5637(3) 0.0385(6) Uani 1 1 d . . .
C14 C 0.6469(2) 0.6449(2) 0.5802(2) 0.0283(5) Uani 1 1 d . . .
H14 H 0.6376 0.5505 0.5562 0.034 Uiso 1 1 calc R . .
C15 C 0.5625(2) 0.7199(2) 0.6318(2) 0.0316(5) Uani 1 1 d . . .
H15 H 0.4951 0.6749 0.6418 0.038 Uiso 1 1 calc R . .
C16 C 0.8145(3) 0.4975(3) 0.4546(4) 0.0552(9) Uani 1 1 d . . .
H16A H 0.7266 0.4486 0.3853 0.083 Uiso 1 1 calc R . .
H16B H 0.8301 0.4801 0.5334 0.083 Uiso 1 1 calc R . .
H16C H 0.8758 0.4634 0.4078 0.083 Uiso 1 1 calc R . .
C17 C 0.5049(2) 1.0898(2) 0.7750(2) 0.0266(5) Uani 1 1 d . . .
C18 C 0.4308(2) 1.1544(2) 0.7148(2) 0.0292(5) Uani 1 1 d . . .
H18 H 0.3522 1.1005 0.6361 0.035 Uiso 1 1 calc R . .
C19 C 0.4674(2) 1.2965(2) 0.7655(2) 0.0311(5) Uani 1 1 d . . .
H19 H 0.4145 1.3379 0.7212 0.037 Uiso 1 1 calc R . .
C20 C 0.5812(2) 1.3762(2) 0.8806(2) 0.0340(6) Uani 1 1 d . . .
C21 C 0.6562(2) 1.3143(3) 0.9458(2) 0.0407(7) Uani 1 1 d . . .
H21 H 0.7333 1.3691 1.0267 0.049 Uiso 1 1 calc R . .
C22 C 0.6189(2) 1.1738(3) 0.8935(2) 0.0350(6) Uani 1 1 d . . .
H22 H 0.6715 1.1328 0.9385 0.042 Uiso 1 1 calc R . .
C23 C 0.5663(3) 1.5755(3) 0.8593(3) 0.0487(7) Uani 1 1 d . . .
H23A H 0.4796 1.5773 0.8614 0.073 Uiso 1 1 calc R . .
H23B H 0.5604 1.5205 0.7601 0.073 Uiso 1 1 calc R . .
H23C H 0.6156 1.6709 0.9029 0.073 Uiso 1 1 calc R . .
O1 O 0.29792(17) 1.07169(17) 0.97147(16) 0.0357(4) Uani 1 1 d . . .
O2 O -0.01071(15) 0.7210(2) 0.24672(17) 0.0414(5) Uani 1 1 d . . .
O3 O 0.83075(18) 0.6439(2) 0.5092(3) 0.0748(9) Uani 1 1 d . . .
O4 O 0.62891(19) 1.51469(18) 0.93659(17) 0.0443(5) Uani 1 1 d . . .
P1 P 0.45094(6) 0.89620(6) 0.85542(6) 0.02992(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0340(12) 0.0301(11) 0.0159(10) 0.0062(9) 0.0087(9) -0.0156(10)
C2 0.0206(10) 0.0326(11) 0.0137(9) 0.0066(9) 0.0057(8) -0.0086(8)
C3 0.0211(10) 0.0276(10) 0.0160(10) 0.0047(8) 0.0068(8) -0.0085(8)
C4 0.0227(10) 0.0214(9) 0.0174(9) 0.0065(8) 0.0097(8) -0.0010(8)
C3S 0.026(3) 0.041(3) 0.028(2) 0.015(2) 0.009(2) 0.007(2)
C2S 0.029(4) 0.034(3) 0.043(3) 0.019(3) 0.015(3) 0.002(3)
O1S 0.041(2) 0.022(2) 0.037(2) 0.0119(18) 0.0173(17) 0.0074(16)
C1S 0.023(2) 0.026(2) 0.029(2) 0.0146(19) 0.0042(17) 0.0041(16)
O1SB 0.038(2) 0.039(3) 0.045(3) 0.025(2) 0.026(2) 0.0197(19)
C1SB 0.032(4) 0.031(3) 0.050(4) 0.021(3) 0.011(3) 0.005(3)
C2SB 0.022(3) 0.051(3) 0.031(3) 0.023(3) 0.007(2) 0.003(2)
C3SB 0.054(5) 0.043(4) 0.064(5) 0.021(3) 0.039(4) 0.016(3)
C4S 0.0524(17) 0.0334(13) 0.0470(16) 0.0090(12) 0.0216(14) -0.0060(12)
C5 0.0251(10) 0.0282(10) 0.0159(9) 0.0079(8) 0.0088(8) -0.0012(8)
C6 0.0194(10) 0.0396(13) 0.0171(10) 0.0011(9) 0.0047(8) -0.0093(9)
C7 0.0194(11) 0.0736(19) 0.0207(11) -0.0012(12) 0.0111(9) -0.0139(12)
C8 0.0266(12) 0.0611(17) 0.0138(10) -0.0017(11) 0.0100(9) -0.0158(11)
C9 0.0149(12) 0.134(3) 0.0285(15) -0.0033(18) 0.0050(11) -0.0098(16)
C10 0.0187(9) 0.0320(11) 0.0131(9) 0.0122(8) 0.0012(7) -0.0058(8)
C11 0.0168(9) 0.0397(13) 0.0502(14) 0.0365(12) 0.0103(10) 0.0057(9)
C12 0.0196(11) 0.0573(17) 0.107(3) 0.0648(18) 0.0307(14) 0.0170(11)
C13 0.0147(10) 0.0482(15) 0.0702(18) 0.0452(14) 0.0121(11) 0.0118(10)
C14 0.0291(11) 0.0297(11) 0.0197(10) 0.0141(9) 0.0010(9) -0.0052(9)
C15 0.0360(12) 0.0296(11) 0.0173(10) 0.0048(9) 0.0114(9) -0.0128(9)
C16 0.0328(14) 0.0519(17) 0.107(3) 0.0550(19) 0.0319(16) 0.0222(13)
C17 0.0232(10) 0.0317(11) 0.0141(9) 0.0043(9) 0.0092(8) -0.0095(9)
C18 0.0181(10) 0.0302(11) 0.0233(11) 0.0012(9) 0.0108(8) -0.0033(8)
C19 0.0238(10) 0.0299(11) 0.0260(11) 0.0021(9) 0.0152(9) -0.0029(9)
C20 0.0407(13) 0.0295(11) 0.0181(10) 0.0023(9) 0.0148(10) -0.0152(10)
C21 0.0456(14) 0.0423(14) 0.0135(10) 0.0096(10) 0.0001(10) -0.0274(11)
C22 0.0363(12) 0.0418(13) 0.0166(10) 0.0146(10) 0.0026(9) -0.0179(10)
C23 0.0644(18) 0.0372(14) 0.0307(13) 0.0142(11) 0.0112(13) -0.0176(13)
O1 0.0364(10) 0.0375(9) 0.0215(8) 0.0093(7) 0.0096(7) -0.0096(7)
O2 0.0173(7) 0.0592(11) 0.0192(8) 0.0024(8) 0.0043(6) -0.0073(7)
O3 0.0320(10) 0.0616(14) 0.180(3) 0.0850(17) 0.0587(14) 0.0318(10)
O4 0.0569(11) 0.0331(9) 0.0218(8) 0.0074(7) 0.0056(8) -0.0228(8)
P1 0.0319(3) 0.0312(3) 0.0131(3) 0.0040(2) 0.0083(2) -0.0153(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
C1 O1 1.205(3) . ?
C1 P1 1.858(3) . ?
C1 P1 1.859(2) 2_677 ?
C2 C10 1.530(3) . ?
C2 C17 1.534(3) . ?
C2 C3 1.537(3) . ?
C2 P1 1.906(2) . ?
C3 C8 1.386(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C3S C4S 1.436(7) . ?
C3S C2S 1.522(8) . ?
C3S H3S3 0.9900 . ?
C3S H3S4 0.9900 . ?
C2S O1S 1.439(8) . ?
C2S H2S3 0.9900 . ?
C2S H2S4 0.9900 . ?
O1S C1S 1.434(5) . ?
C1S C4S 1.423(5) . ?
C1S H1S3 0.9900 . ?
C1S H1S4 0.9900 . ?
O1SB C1SB 1.417(8) . ?
O1SB C4S 1.597(5) . ?
C1SB C2SB 1.501(9) . ?
C1SB H1S1 0.9900 . ?
C1SB H1S2 0.9900 . ?
C2SB C3SB 1.492(9) . ?
C2SB H2S1 0.9900 . ?
C2SB H2S2 0.9900 . ?
C3SB C4S 1.470(8) . ?
C3SB H3S1 0.9900 . ?
C3SB H3S2 0.9900 . ?
C4S H5S1 0.9900 . ?
C4S H5S2 0.9900 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 O2 1.362(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O2 1.430(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.391(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 O3 1.356(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O3 1.431(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.376(3) . ?
C17 C22 1.406(3) . ?
C18 C19 1.398(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 O4 1.366(3) . ?
C20 C21 1.391(4) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O4 1.416(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P1 C1 1.859(2) 2_677 ?

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 C1 P1 131.14(17) . . ?
O1 C1 P1 131.27(18) . 2_677 ?
P1 C1 P1 97.58(13) . 2_677 ?
C10 C2 C17 113.22(16) . . ?
C10 C2 C3 111.15(17) . . ?
C17 C2 C3 110.94(18) . . ?
C10 C2 P1 104.75(14) . . ?
C17 C2 P1 110.43(13) . . ?
C3 C2 P1 105.94(13) . . ?
C8 C3 C4 117.55(19) . . ?
C8 C3 C2 121.59(18) . . ?
C4 C3 C2 120.65(18) . . ?
C5 C4 C3 120.72(19) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4S C3S C2S 99.8(4) . . ?
C4S C3S H3S3 111.8 . . ?
C2S C3S H3S3 111.8 . . ?
C4S C3S H3S4 111.8 . . ?
C2S C3S H3S4 111.8 . . ?
H3S3 C3S H3S4 109.5 . . ?
O1S C2S C3S 105.7(4) . . ?
O1S C2S H2S3 110.6 . . ?
C3S C2S H2S3 110.6 . . ?
O1S C2S H2S4 110.6 . . ?
C3S C2S H2S4 110.6 . . ?
H2S3 C2S H2S4 108.7 . . ?
C1S O1S C2S 108.7(4) . . ?
C4S C1S O1S 104.7(4) . . ?
C4S C1S H1S3 110.8 . . ?
O1S C1S H1S3 110.8 . . ?
C4S C1S H1S4 110.8 . . ?
O1S C1S H1S4 110.8 . . ?
H1S3 C1S H1S4 108.9 . . ?
C1SB O1SB C4S 108.5(4) . . ?
O1SB C1SB C2SB 107.1(5) . . ?
O1SB C1SB H1S1 110.3 . . ?
C2SB C1SB H1S1 110.3 . . ?
O1SB C1SB H1S2 110.3 . . ?
C2SB C1SB H1S2 110.3 . . ?
H1S1 C1SB H1S2 108.5 . . ?
C3SB C2SB C1SB 101.5(5) . . ?
C3SB C2SB H2S1 111.5 . . ?
C1SB C2SB H2S1 111.5 . . ?
C3SB C2SB H2S2 111.5 . . ?
C1SB C2SB H2S2 111.5 . . ?
H2S1 C2SB H2S2 109.3 . . ?
C4S C3SB C2SB 108.2(5) . . ?
C4S C3SB H3S1 110.0 . . ?
C2SB C3SB H3S1 110.0 . . ?
C4S C3SB H3S2 110.0 . . ?
C2SB C3SB H3S2 110.0 . . ?
H3S1 C3SB H3S2 108.4 . . ?
C1S C4S C3S 112.8(4) . . ?
C1S C4S C3SB 127.8(4) . . ?
C3S C4S C3SB 28.6(3) . . ?
C1S C4S O1SB 38.5(2) . . ?
C3S C4S O1SB 77.1(3) . . ?
C3SB C4S O1SB 100.2(4) . . ?
C1S C4S H5S1 109.0 . . ?
C3S C4S H5S1 109.0 . . ?
C3SB C4S H5S1 80.7 . . ?
O1SB C4S H5S1 137.4 . . ?
C1S C4S H5S2 109.0 . . ?
C3S C4S H5S2 109.0 . . ?
C3SB C4S H5S2 116.4 . . ?
O1SB C4S H5S2 109.5 . . ?
H5S1 C4S H5S2 107.8 . . ?
C6 C5 C4 120.97(19) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O2 C6 C5 115.83(19) . . ?
O2 C6 C7 125.0(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C3 C8 C7 122.2(2) . . ?
C3 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 116.6(2) . . ?
C15 C10 C2 120.49(18) . . ?
C11 C10 C2 122.78(19) . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
O3 C13 C14 124.6(2) . . ?
O3 C13 C12 116.9(2) . . ?
C14 C13 C12 118.5(2) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 123.01(19) . . ?
C14 C15 H15 118.5 . . ?
C10 C15 H15 118.5 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.1(2) . . ?
C18 C17 C2 122.22(18) . . ?
C22 C17 C2 120.6(2) . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O4 C20 C19 124.8(2) . . ?
O4 C20 C21 115.7(2) . . ?
C19 C20 C21 119.5(2) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 O2 C9 117.66(19) . . ?
C13 O3 C16 118.8(2) . . ?
C20 O4 C23 117.13(19) . . ?
C1 P1 C1 82.41(13) . 2_677 ?
C1 P1 C2 112.67(10) . . ?
C1 P1 C2 113.29(9) 2_677 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.054

_database_code_depnum_ccdc_archive 'CCDC 956739'