 
data_2007src0196
 
_audit_creation_method            SHELXL-97

# The position of H1 was refined, with the P1-H1 bond length fixed at a 
# value determined from a search of the Cambridge Structural Database, 
# using the estimated standard deviation obtained from that search. 

_chemical_name_systematic
;
 Dr S. Aldridge
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C18 H34 P, C9 H7 Ga I3 Mo O2'
_chemical_formula_sum
 'C27 H41 Ga I3 Mo O2 P'
_chemical_formula_weight          974.93
 
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'
 'Ga'  'Ga'   0.2307   1.6083
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mo'  'Mo'  -1.6832   0.6857
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'P 2(1)/n'

 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

 
_cell_length_a                    9.2979(5)
_cell_length_b                    18.4632(8)
_cell_length_c                    18.9798(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.325(3)
_cell_angle_gamma                 90.00
_cell_volume                      3215.2(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4661
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48

 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.014
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1864
_exptl_absorpt_coefficient_mu     4.180
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5199
_exptl_absorpt_correction_T_max   0.9211
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 SADABS was used to perform the Absorption correction
Parameter refinement on 20810 reflections reduced R(int) from 0.2157 to 0.0914
Ratio of minimum to maximum apparent transmission: 0.540261
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source              
'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type    
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             20355
_diffrn_reflns_av_R_equivalents   0.0731
_diffrn_reflns_av_sigmaI/netI     0.0661
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.05
_diffrn_reflns_theta_max          25.03
_reflns_number_total              5554
_reflns_number_gt                 4422
_reflns_threshold_expression      >2sigma(I)
 

_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution    
;
Sir2004 (Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., 
Cascarano, G., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R., 
2004)
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     
'PLATON/PLUTON (Spek, A. L., 1998)'
_computing_publication_material   'WinGX (Farrugia, 1999)'

 
_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)+(0.0806P)²+91.1911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5554
_refine_ls_number_parameters      320
_refine_ls_number_restraints      145
_refine_ls_R_factor_all           0.0947
_refine_ls_R_factor_gt            0.0731
_refine_ls_wR_factor_ref          0.2047
_refine_ls_wR_factor_gt           0.1836
_refine_ls_goodness_of_fit_ref    1.077
_refine_ls_restrained_S_all       1.064
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.3751(15) 0.1522(8) 0.9122(8) 0.035(3) Uani 1 1 d U . .
C2 C 0.1789(17) 0.0465(8) 0.9067(8) 0.040(3) Uani 1 1 d U . .
C3 C 0.2178(19) 0.0314(8) 1.0744(8) 0.045(3) Uani 1 1 d U . .
H3 H 0.1659 -0.0125 1.0772 0.054 Uiso 1 1 calc R . .
C4 C 0.1355(17) 0.0928(8) 1.0778(8) 0.040(3) Uani 1 1 d U . .
H4 H 0.0351 0.0855 1.0797 0.048 Uiso 1 1 calc R . .
C5 C 0.1836(16) 0.1657(7) 1.0787(7) 0.033(2) Uani 1 1 d U . .
H5 H 0.1094 0.2013 1.0768 0.039 Uiso 1 1 calc R . .
C6 C 0.3272(17) 0.1928(8) 1.0820(8) 0.041(3) Uani 1 1 d U . .
H6 H 0.3400 0.2435 1.0890 0.049 Uiso 1 1 calc R . .
C7 C 0.4492(17) 0.1532(9) 1.0762(8) 0.045(3) Uani 1 1 d U . .
H7 H 0.5355 0.1812 1.0781 0.054 Uiso 1 1 calc R . .
C8 C 0.4694(18) 0.0776(10) 1.0678(8) 0.051(3) Uani 1 1 d U . .
H8 H 0.5642 0.0628 1.0614 0.061 Uiso 1 1 calc R . .
C9 C 0.3652(19) 0.0219(9) 1.0677(8) 0.046(3) Uani 1 1 d U . .
H9 H 0.3976 -0.0264 1.0627 0.055 Uiso 1 1 calc R . .
O1 O 0.4278(12) 0.1749(7) 0.8667(6) 0.054(3) Uani 1 1 d U . .
O2 O 0.1350(16) 0.0123(7) 0.8614(6) 0.064(3) Uani 1 1 d U . .
Ga1 Ga 0.07532(15) 0.19634(7) 0.91716(7) 0.0271(3) Uani 1 1 d U . .
Mo1 Mo 0.27042(12) 0.11121(6) 0.98773(6) 0.0274(3) Uani 1 1 d U . .
I1 I 0.13249(10) 0.33607(5) 0.94860(5) 0.0357(3) Uani 1 1 d U . .
I2 I -0.18875(10) 0.17754(5) 0.95319(5) 0.0372(3) Uani 1 1 d U . .
I3 I 0.01310(11) 0.20168(6) 0.77740(5) 0.0395(3) Uani 1 1 d U . .
C10 C 0.8050(15) 0.4524(6) 0.8379(6) 0.027(2) Uani 1 1 d U . .
H10 H 0.8964 0.4575 0.8734 0.033 Uiso 1 1 calc R . .
C11 C 0.7314(16) 0.5275(7) 0.8355(8) 0.036(3) Uani 1 1 d U . .
H11A H 0.6433 0.5275 0.7984 0.044 Uiso 1 1 calc R . .
H11B H 0.7007 0.5376 0.8821 0.044 Uiso 1 1 calc R . .
C12 C 0.8336(15) 0.5853(7) 0.8193(8) 0.033(3) Uani 1 1 d U . .
H12A H 0.9158 0.5893 0.8593 0.040 Uiso 1 1 calc R . .
H12B H 0.7820 0.6324 0.8143 0.040 Uiso 1 1 calc R . .
C13 C 0.8932(19) 0.5683(8) 0.7497(8) 0.042(3) Uani 1 1 d U . .
H13A H 0.8126 0.5716 0.7087 0.050 Uiso 1 1 calc R . .
H13B H 0.9673 0.6049 0.7427 0.050 Uiso 1 1 calc R . .
C14 C 0.9621(16) 0.4922(8) 0.7508(8) 0.041(3) Uani 1 1 d U . .
H14A H 0.9895 0.4816 0.7036 0.049 Uiso 1 1 calc R . .
H14B H 1.0517 0.4908 0.7869 0.049 Uiso 1 1 calc R . .
C15 C 0.8555(15) 0.4354(7) 0.7683(7) 0.030(3) Uani 1 1 d U . .
H15A H 0.7703 0.4336 0.7296 0.036 Uiso 1 1 calc R . .
H15B H 0.9030 0.3873 0.7715 0.036 Uiso 1 1 calc R . .
C16 C 0.5424(15) 0.3445(7) 0.8144(7) 0.030(3) Uani 1 1 d U . .
H16 H 0.4907 0.3127 0.8448 0.036 Uiso 1 1 calc R . .
C17 C 0.5833(15) 0.2952(8) 0.7539(7) 0.034(3) Uani 1 1 d U . .
H17A H 0.6344 0.3242 0.7217 0.040 Uiso 1 1 calc R . .
H17B H 0.6499 0.2562 0.7750 0.040 Uiso 1 1 calc R . .
C18 C 0.4464(16) 0.2622(8) 0.7117(7) 0.037(3) Uani 1 1 d U . .
H18A H 0.4039 0.2276 0.7426 0.044 Uiso 1 1 calc R . .
H18B H 0.4725 0.2348 0.6708 0.044 Uiso 1 1 calc R . .
C19 C 0.3324(15) 0.3195(8) 0.6840(7) 0.033(3) Uani 1 1 d U . .
H19A H 0.2417 0.2950 0.6615 0.040 Uiso 1 1 calc R . .
H19B H 0.3685 0.3489 0.6469 0.040 Uiso 1 1 calc R . .
C20 C 0.2979(14) 0.3698(8) 0.7438(8) 0.036(3) Uani 1 1 d U . .
H20A H 0.2302 0.4082 0.7226 0.043 Uiso 1 1 calc R . .
H20B H 0.2485 0.3415 0.7772 0.043 Uiso 1 1 calc R . .
C21 C 0.4329(16) 0.4042(7) 0.7846(7) 0.035(3) Uani 1 1 d U . .
H21A H 0.4071 0.4336 0.8243 0.042 Uiso 1 1 calc R . .
H21B H 0.4776 0.4366 0.7527 0.042 Uiso 1 1 calc R . .
C22 C 0.6552(14) 0.4093(7) 0.9576(6) 0.027(2) Uani 1 1 d U . .
H22 H 0.5805 0.4486 0.9477 0.033 Uiso 1 1 calc R . .
C23 C 0.5885(17) 0.3469(7) 0.9963(7) 0.036(3) Uani 1 1 d U . .
H23A H 0.5002 0.3284 0.9654 0.043 Uiso 1 1 calc R . .
H23B H 0.6596 0.3067 1.0053 0.043 Uiso 1 1 calc R . .
C24 C 0.5487(18) 0.3727(10) 1.0669(7) 0.046(4) Uani 1 1 d U . .
H24A H 0.4697 0.4090 1.0572 0.056 Uiso 1 1 calc R . .
H24B H 0.5112 0.3311 1.0915 0.056 Uiso 1 1 calc R . .
C25 C 0.6766(17) 0.4058(8) 1.1159(7) 0.036(3) Uani 1 1 d U . .
H25A H 0.6440 0.4252 1.1593 0.044 Uiso 1 1 calc R . .
H25B H 0.7519 0.3685 1.1306 0.044 Uiso 1 1 calc R . .
C26 C 0.7397(17) 0.4662(9) 1.0767(7) 0.039(3) Uani 1 1 d U . .
H26A H 0.8249 0.4872 1.1081 0.047 Uiso 1 1 calc R . .
H26B H 0.6659 0.5049 1.0654 0.047 Uiso 1 1 calc R . .
C27 C 0.7865(17) 0.4400(8) 1.0079(7) 0.038(3) Uani 1 1 d U . .
H27A H 0.8620 0.4020 1.0188 0.046 Uiso 1 1 calc R . .
H27B H 0.8290 0.4807 0.9843 0.046 Uiso 1 1 calc R . .
P1 P 0.7027(4) 0.38023(18) 0.87296(17) 0.0285(7) Uani 1 1 d DU . .
H1 H 0.801(13) 0.320(6) 0.876(7) 0.03(3) Uiso 1 1 d 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
C1 O1 1.139(17) . ?
C1 Mo1 2.007(14) . ?
C2 O2 1.090(17) . ?
C2 Mo1 2.024(14) . ?
C3 C4 1.37(2) . ?
C3 C9 1.41(2) . ?
C3 Mo1 2.319(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(2) . ?
C4 Mo1 2.303(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.42(2) . ?
C5 Mo1 2.258(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.37(2) . ?
C6 Mo1 2.334(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.42(2) . ?
C7 Mo1 2.298(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.41(2) . ?
C8 Mo1 2.281(15) . ?
C8 H8 0.9500 . ?
C9 Mo1 2.317(14) . ?
C9 H9 0.9500 . ?
Ga1 Mo1 2.6015(17) . ?
Ga1 I3 2.6235(16) . ?
Ga1 I2 2.6760(17) . ?
Ga1 I1 2.6817(16) . ?
C10 C15 1.505(17) . ?
C10 C11 1.544(17) . ?
C10 P1 1.824(13) . ?
C10 H10 1.0000 . ?
C11 C12 1.495(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.55(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.54(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.545(17) . ?
C16 C17 1.559(18) . ?
C16 P1 1.832(13) . ?
C16 H16 1.0000 . ?
C17 C18 1.518(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.53(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.54(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.505(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.530(19) . ?
C22 C23 1.549(18) . ?
C22 P1 1.816(12) . ?
C22 H22 1.0000 . ?
C23 C24 1.523(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.51(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
P1 H1 1.43(10) . ?
 
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 Mo1 176.3(13) . . ?
O2 C2 Mo1 176.6(16) . . ?
C4 C3 C9 131.7(15) . . ?
C4 C3 Mo1 72.1(8) . . ?
C9 C3 Mo1 72.3(8) . . ?
C4 C3 H3 114.1 . . ?
C9 C3 H3 114.1 . . ?
Mo1 C3 H3 138.5 . . ?
C3 C4 C5 127.3(15) . . ?
C3 C4 Mo1 73.3(9) . . ?
C5 C4 Mo1 70.1(8) . . ?
C3 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
Mo1 C4 H4 134.9 . . ?
C6 C5 C4 128.9(14) . . ?
C6 C5 Mo1 75.0(8) . . ?
C4 C5 Mo1 73.7(8) . . ?
C6 C5 H5 115.5 . . ?
C4 C5 H5 115.5 . . ?
Mo1 C5 H5 128.9 . . ?
C7 C6 C5 126.5(14) . . ?
C7 C6 Mo1 71.4(9) . . ?
C5 C6 Mo1 69.1(8) . . ?
C7 C6 H6 116.7 . . ?
C5 C6 H6 116.7 . . ?
Mo1 C6 H6 138.7 . . ?
C6 C7 C8 131.3(15) . . ?
C6 C7 Mo1 74.3(9) . . ?
C8 C7 Mo1 71.3(9) . . ?
C6 C7 H7 114.4 . . ?
C8 C7 H7 114.4 . . ?
Mo1 C7 H7 135.9 . . ?
C9 C8 C7 127.8(15) . . ?
C9 C8 Mo1 73.5(9) . . ?
C7 C8 Mo1 72.6(8) . . ?
C9 C8 H8 116.1 . . ?
C7 C8 H8 116.1 . . ?
Mo1 C8 H8 131.5 . . ?
C3 C9 C8 125.8(15) . . ?
C3 C9 Mo1 72.4(8) . . ?
C8 C9 Mo1 70.7(8) . . ?
C3 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
Mo1 C9 H9 134.0 . . ?
Mo1 Ga1 I3 124.36(6) . . ?
Mo1 Ga1 I2 112.47(6) . . ?
I3 Ga1 I2 101.66(6) . . ?
Mo1 Ga1 I1 111.72(6) . . ?
I3 Ga1 I1 101.08(5) . . ?
I2 Ga1 I1 103.00(5) . . ?
C1 Mo1 C2 82.7(6) . . ?
C1 Mo1 C5 130.8(6) . . ?
C2 Mo1 C5 133.3(6) . . ?
C1 Mo1 C8 98.2(6) . . ?
C2 Mo1 C8 122.8(6) . . ?
C5 Mo1 C8 87.9(6) . . ?
C1 Mo1 C7 91.0(6) . . ?
C2 Mo1 C7 157.0(6) . . ?
C5 Mo1 C7 66.2(6) . . ?
C8 Mo1 C7 36.1(6) . . ?
C1 Mo1 C4 166.2(6) . . ?
C2 Mo1 C4 105.3(6) . . ?
C5 Mo1 C4 36.2(5) . . ?
C8 Mo1 C4 86.9(6) . . ?
C7 Mo1 C4 85.6(6) . . ?
C1 Mo1 C9 124.0(6) . . ?
C2 Mo1 C9 98.4(6) . . ?
C5 Mo1 C9 87.8(5) . . ?
C8 Mo1 C9 35.8(6) . . ?
C7 Mo1 C9 66.9(6) . . ?
C4 Mo1 C9 66.7(5) . . ?
C1 Mo1 C3 158.3(6) . . ?
C2 Mo1 C3 93.1(6) . . ?
C5 Mo1 C3 66.3(5) . . ?
C8 Mo1 C3 66.2(6) . . ?
C7 Mo1 C3 84.6(6) . . ?
C4 Mo1 C3 34.6(5) . . ?
C9 Mo1 C3 35.4(6) . . ?
C1 Mo1 C6 103.3(6) . . ?
C2 Mo1 C6 168.3(6) . . ?
C5 Mo1 C6 35.9(5) . . ?
C8 Mo1 C6 66.8(6) . . ?
C7 Mo1 C6 34.4(6) . . ?
C4 Mo1 C6 67.0(6) . . ?
C9 Mo1 C6 86.7(6) . . ?
C3 Mo1 C6 85.0(5) . . ?
C1 Mo1 Ga1 77.5(4) . . ?
C2 Mo1 Ga1 78.1(4) . . ?
C5 Mo1 Ga1 79.6(4) . . ?
C8 Mo1 Ga1 158.4(5) . . ?
C7 Mo1 Ga1 122.3(4) . . ?
C4 Mo1 Ga1 93.0(4) . . ?
C9 Mo1 Ga1 158.0(4) . . ?
C3 Mo1 Ga1 122.7(4) . . ?
C6 Mo1 Ga1 93.3(4) . . ?
C15 C10 C11 111.1(11) . . ?
C15 C10 P1 115.0(9) . . ?
C11 C10 P1 114.3(9) . . ?
C15 C10 H10 105.1 . . ?
C11 C10 H10 105.1 . . ?
P1 C10 H10 105.1 . . ?
C12 C11 C10 110.8(12) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.0(12) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.3(12) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.3(12) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C10 C15 C14 110.9(11) . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C21 C16 C17 111.9(11) . . ?
C21 C16 P1 112.8(9) . . ?
C17 C16 P1 112.7(9) . . ?
C21 C16 H16 106.3 . . ?
C17 C16 H16 106.3 . . ?
P1 C16 H16 106.3 . . ?
C18 C17 C16 109.8(11) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C19 112.3(11) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 112.3(11) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 112.2(11) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C16 109.4(11) . . ?
C20 C21 H21A 109.8 . . ?
C16 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C16 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 108.7(11) . . ?
C27 C22 P1 112.1(9) . . ?
C23 C22 P1 111.9(9) . . ?
C27 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
P1 C22 H22 108.0 . . ?
C24 C23 C22 111.0(11) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.8(13) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 108.9(12) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 C27 112.1(13) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 110.0(12) . . ?
C26 C27 H27A 109.7 . . ?
C22 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C22 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C22 P1 C10 108.8(6) . . ?
C22 P1 C16 110.7(6) . . ?
C10 P1 C16 117.6(6) . . ?
C22 P1 H1 116(5) . . ?
C10 P1 H1 102(5) . . ?
C16 P1 H1 101(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.978
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.978
_refine_diff_density_max    2.559
_refine_diff_density_min   -1.340
_refine_diff_density_rms    0.290
