# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_eq24
#TrackingRef 'web_deposit_cif_file_0_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C34 H42 N P, 2(C6 H6)'

_chemical_formula_sum            'C46 H54 N P'

_chemical_formula_weight         651.87



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'
N N 0.0061 0.0033 '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           monoclinic

_symmetry_space_group_name_H-M   'P 21/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                   10.6538(10)

_cell_length_b                   10.6835(7)

_cell_length_c                   33.496(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 97.266(12)

_cell_angle_gamma                90.00

_cell_volume                     3781.9(6)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    7998

_cell_measurement_theta_min      1.95

_cell_measurement_theta_max      26.05



_exptl_crystal_description       prism

_exptl_crystal_colour            'bright yellow'

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.145

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1408

_exptl_absorpt_coefficient_mu    0.105

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9692

_exptl_absorpt_correction_T_max  0.9875

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  ?

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            29253

_diffrn_reflns_av_R_equivalents  0.1205

_diffrn_reflns_av_sigmaI/netI    0.0921

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -41

_diffrn_reflns_limit_l_max       40

_diffrn_reflns_theta_min         1.95

_diffrn_reflns_theta_max         26.00

_reflns_number_total             7406

_reflns_number_gt                4454

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (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 > 2σ(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)+(0.1075P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7406

_refine_ls_number_parameters     431

_refine_ls_number_restraints     10

_refine_ls_R_factor_all          0.0967

_refine_ls_R_factor_gt           0.0582

_refine_ls_wR_factor_ref         0.1613

_refine_ls_wR_factor_gt          0.1435

_refine_ls_goodness_of_fit_ref   0.832

_refine_ls_restrained_S_all      0.838

_refine_ls_shift/su_max          0.038

_refine_ls_shift/su_mean         0.001



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 0.4942(2) 0.2574(2) 0.33257(6) 0.0274(5) Uani 1 1 d . . .
C2 C 0.5696(2) 0.2407(2) 0.30022(7) 0.0289(5) Uani 1 1 d . . .
H2 H 0.5651 0.1729 0.2818 0.035 Uiso 1 1 calc R . .
C3 C 0.6503(2) 0.3430(2) 0.30125(6) 0.0279(5) Uani 1 1 d . . .
C6 C 0.7578(2) 0.3899(2) 0.27991(7) 0.0345(5) Uani 1 1 d . . .
C7 C 0.7749(3) 0.5256(2) 0.29734(8) 0.0405(6) Uani 1 1 d . . .
H7A H 0.8661 0.5462 0.3026 0.049 Uiso 1 1 calc R . .
H7B H 0.7340 0.5865 0.2775 0.049 Uiso 1 1 calc R . .
C8 C 0.7143(2) 0.5345(2) 0.33709(7) 0.0359(6) Uani 1 1 d . . .
C4 C 0.6278(2) 0.4222(2) 0.33315(6) 0.0284(5) Uani 1 1 d . . .
C5 C 0.5336(2) 0.3724(2) 0.35297(7) 0.0293(5) Uani 1 1 d . . .
H5 H 0.5010 0.4070 0.3757 0.035 Uiso 1 1 calc R . .
C10 C 0.8763(3) 0.3097(3) 0.29144(10) 0.0537(8) Uani 1 1 d . . .
H10A H 0.8999 0.3126 0.3207 0.080 Uiso 1 1 calc R . .
H10B H 0.9460 0.3424 0.2780 0.080 Uiso 1 1 calc R . .
H10C H 0.8586 0.2230 0.2830 0.080 Uiso 1 1 calc R . .
C9 C 0.7273(3) 0.3925(3) 0.23416(8) 0.0479(7) Uani 1 1 d . . .
H9A H 0.7160 0.3067 0.2240 0.072 Uiso 1 1 calc R . .
H9B H 0.7971 0.4323 0.2225 0.072 Uiso 1 1 calc R . .
H9C H 0.6493 0.4401 0.2266 0.072 Uiso 1 1 calc R . .
C12 C 0.8129(3) 0.5218(3) 0.37431(9) 0.0608(9) Uani 1 1 d . . .
H12A H 0.7705 0.5236 0.3986 0.091 Uiso 1 1 calc R . .
H12B H 0.8731 0.5914 0.3751 0.091 Uiso 1 1 calc R . .
H12C H 0.8583 0.4424 0.3731 0.091 Uiso 1 1 calc R . .
C11 C 0.6429(3) 0.6575(3) 0.33956(9) 0.0519(7) Uani 1 1 d . . .
H11A H 0.5806 0.6668 0.3156 0.078 Uiso 1 1 calc R . .
H11B H 0.7029 0.7274 0.3410 0.078 Uiso 1 1 calc R . .
H11C H 0.5995 0.6573 0.3637 0.078 Uiso 1 1 calc R . .
C13 C 0.3049(2) 0.0663(2) 0.30821(7) 0.0294(5) Uani 1 1 d . . .
C18 C 0.1799(2) 0.1009(2) 0.29575(7) 0.0349(5) Uani 1 1 d . . .
H18 H 0.1407 0.1628 0.3103 0.042 Uiso 1 1 calc R . .
C17 C 0.1121(3) 0.0455(3) 0.26215(8) 0.0422(6) Uani 1 1 d . . .
H17 H 0.0272 0.0703 0.2539 0.051 Uiso 1 1 calc R . .
C16 C 0.1669(3) -0.0445(3) 0.24090(8) 0.0443(7) Uani 1 1 d . . .
H16 H 0.1200 -0.0825 0.2181 0.053 Uiso 1 1 calc R . .
C15 C 0.2904(3) -0.0795(3) 0.25281(8) 0.0462(7) Uani 1 1 d . . .
H15 H 0.3285 -0.1417 0.2380 0.055 Uiso 1 1 calc R . .
C14 C 0.3603(2) -0.0248(2) 0.28643(8) 0.0393(6) Uani 1 1 d . . .
H14 H 0.4454 -0.0496 0.2944 0.047 Uiso 1 1 calc R . .
C19 C 0.2860(2) 0.2218(2) 0.37754(6) 0.0287(5) Uani 1 1 d . . .
C20 C 0.2376(2) 0.3413(2) 0.36734(7) 0.0324(5) Uani 1 1 d . . .
H20 H 0.2678 0.3866 0.3461 0.039 Uiso 1 1 calc R . .
C21 C 0.1463(2) 0.3935(3) 0.38796(8) 0.0390(6) Uani 1 1 d . . .
H21 H 0.1143 0.4746 0.3809 0.047 Uiso 1 1 calc R . .
C22 C 0.1012(2) 0.3289(3) 0.41875(8) 0.0398(6) Uani 1 1 d . . .
H22 H 0.0382 0.3652 0.4328 0.048 Uiso 1 1 calc R . .
C23 C 0.1480(2) 0.2104(3) 0.42918(7) 0.0405(6) Uani 1 1 d . . .
H23 H 0.1170 0.1657 0.4504 0.049 Uiso 1 1 calc R . .
C24 C 0.2394(2) 0.1576(2) 0.40885(7) 0.0341(5) Uani 1 1 d . . .
H24 H 0.2710 0.0766 0.4162 0.041 Uiso 1 1 calc R . .
C25 C 0.5855(2) 0.0380(2) 0.40526(7) 0.0288(5) Uani 1 1 d . . .
C26 C 0.5770(2) 0.1448(2) 0.43548(7) 0.0319(5) Uani 1 1 d . . .
H26A H 0.5014 0.1331 0.4495 0.038 Uiso 1 1 calc R . .
H26B H 0.5687 0.2259 0.4211 0.038 Uiso 1 1 calc R . .
C27 C 0.5957(2) -0.0857(2) 0.42876(7) 0.0366(6) Uani 1 1 d . . .
H27A H 0.5999 -0.1564 0.4099 0.044 Uiso 1 1 calc R . .
H27B H 0.5196 -0.0970 0.4426 0.044 Uiso 1 1 calc R . .
C28 C 0.7036(2) 0.0550(2) 0.38419(7) 0.0356(6) Uani 1 1 d . . .
H28A H 0.6980 0.1349 0.3691 0.043 Uiso 1 1 calc R . .
H28B H 0.7094 -0.0141 0.3648 0.043 Uiso 1 1 calc R . .
C29 C 0.6968(2) 0.1458(2) 0.46636(7) 0.0360(6) Uani 1 1 d . . .
H29 H 0.6916 0.2165 0.4857 0.043 Uiso 1 1 calc R . .
C30 C 0.7069(3) 0.0223(3) 0.48947(7) 0.0434(6) Uani 1 1 d . . .
H30A H 0.7833 0.0229 0.5097 0.052 Uiso 1 1 calc R . .
H30B H 0.6319 0.0113 0.5038 0.052 Uiso 1 1 calc R . .
C31 C 0.7148(3) -0.0853(2) 0.45997(8) 0.0418(6) Uani 1 1 d . . .
H31 H 0.7208 -0.1664 0.4750 0.050 Uiso 1 1 calc R . .
C32 C 0.8315(3) -0.0690(3) 0.43839(8) 0.0456(7) Uani 1 1 d . . .
H32A H 0.8372 -0.1390 0.4193 0.055 Uiso 1 1 calc R . .
H32B H 0.9087 -0.0697 0.4582 0.055 Uiso 1 1 calc R . .
C33 C 0.8220(2) 0.0555(3) 0.41550(8) 0.0393(6) Uani 1 1 d . . .
H33 H 0.8989 0.0669 0.4016 0.047 Uiso 1 1 calc R . .
C34 C 0.8129(2) 0.1628(3) 0.44478(8) 0.0409(6) Uani 1 1 d . . .
H34A H 0.8899 0.1650 0.4647 0.049 Uiso 1 1 calc R . .
H34B H 0.8069 0.2433 0.4300 0.049 Uiso 1 1 calc R . .
C35 C 0.1268(4) 0.8257(4) 0.39200(13) 0.0843(9) Uani 1 1 d D . .
H35 H 0.0928 0.8686 0.4130 0.101 Uiso 1 1 calc R . .
C36 C 0.2409(3) 0.7702(4) 0.39974(12) 0.0696(9) Uani 1 1 d D . .
H36 H 0.2858 0.7748 0.4261 0.084 Uiso 1 1 calc R . .
C37 C 0.2924(4) 0.7082(4) 0.37071(14) 0.0844(13) Uani 1 1 d D . .
H37 H 0.3732 0.6697 0.3762 0.101 Uiso 1 1 calc R . .
C38 C 0.2227(5) 0.7021(4) 0.33173(14) 0.0843(9) Uani 1 1 d D . .
H38 H 0.2560 0.6591 0.3106 0.101 Uiso 1 1 calc R . .
C39 C 0.1058(4) 0.7596(4) 0.32498(12) 0.0863(13) Uani 1 1 d D . .
H39 H 0.0578 0.7555 0.2991 0.104 Uiso 1 1 calc R . .
C40 C 0.0597(4) 0.8216(4) 0.35507(13) 0.0805(11) Uani 1 1 d D . .
H40 H -0.0200 0.8624 0.3502 0.097 Uiso 1 1 calc R . .
N2 N 0.46922(19) 0.03100(19) 0.37534(6) 0.0308(4) Uani 1 1 d . . .
P1 P 0.39720(5) 0.14693(5) 0.348998(17) 0.02664(16) Uani 1 1 d . . .
C42 C 0.4328(7) 0.4104(9) 0.4779(4) 0.056(2) Uiso 0.467(16) 1 d P A 1
H42 H 0.3887 0.3451 0.4627 0.067 Uiso 0.467(16) 1 calc PR A 1
C41 C 0.4406(9) 0.5202(11) 0.4614(3) 0.055(2) Uiso 0.467(16) 1 d P . 1
H41 H 0.3982 0.5369 0.4353 0.066 Uiso 0.467(16) 1 calc PR A 1
C43 C 0.4873(7) 0.3867(9) 0.5169(3) 0.057(3) Uiso 0.467(16) 1 d P . 1
H43 H 0.4759 0.3077 0.5289 0.069 Uiso 0.467(16) 1 calc PR A 1
C45 C 0.9317(11) 0.5837(8) 0.4756(2) 0.0434(19) Uiso 0.495(12) 1 d P B 1
H45 H 0.8841 0.6423 0.4585 0.052 Uiso 0.495(12) 1 calc PR B 1
C44 C 0.8701(7) 0.4846(9) 0.4908(3) 0.048(2) Uiso 0.495(12) 1 d P . 1
H44 H 0.7812 0.4745 0.4844 0.058 Uiso 0.495(12) 1 calc PR B 1
C46 C 1.0591(11) 0.6000(7) 0.4844(2) 0.045(2) Uiso 0.495(12) 1 d P . 1
H46 H 1.0993 0.6693 0.4735 0.054 Uiso 0.495(12) 1 calc PR B 1
C51 C 0.9981(13) 0.6048(7) 0.4762(2) 0.051(2) Uiso 0.505(12) 1 d P B 2
H51 H 0.9984 0.6774 0.4598 0.061 Uiso 0.505(12) 1 calc PR B 2
C50 C 1.1132(9) 0.5546(9) 0.4938(3) 0.054(2) Uiso 0.505(12) 1 d P . 2
H50 H 1.1907 0.5930 0.4894 0.065 Uiso 0.505(12) 1 calc PR B 2
C52 C 0.8863(9) 0.5521(9) 0.4821(2) 0.049(2) Uiso 0.505(12) 1 d P . 2
H52 H 0.8087 0.5871 0.4700 0.058 Uiso 0.505(12) 1 calc PR B 2
C47 C 0.4438(7) 0.4756(10) 0.4617(2) 0.057(2) Uiso 0.533(16) 1 d PD . 2
H47 H 0.4072 0.4572 0.4350 0.069 Uiso 0.533(16) 1 calc PR A 2
C48 C 0.4267(6) 0.3909(6) 0.4926(3) 0.0474(19) Uiso 0.533(16) 1 d PD A 2
H48 H 0.3751 0.3187 0.4876 0.057 Uiso 0.533(16) 1 calc PRD A 2
C49 C 0.4894(6) 0.4174(7) 0.5313(2) 0.052(2) Uiso 0.533(16) 1 d PD . 2
H49 H 0.4847 0.3596 0.5526 0.063 Uiso 0.533(16) 1 calc PR A 2
H2B H 0.426(3) -0.039(3) 0.3760(10) 0.065(10) Uiso 1 1 d . . .






_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.440(3) . ?
C1 C5 1.442(3) . ?
C1 P1 1.705(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 C6 1.510(3) . ?
C6 C9 1.526(4) . ?
C6 C10 1.534(4) . ?
C6 C7 1.565(3) . ?
C7 C8 1.555(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C4 1.508(3) . ?
C8 C11 1.526(4) . ?
C8 C12 1.532(4) . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.391(3) . ?
C13 C18 1.394(3) . ?
C13 P1 1.799(2) . ?
C18 C17 1.390(3) . ?
C18 H18 0.9500 . ?
C17 C16 1.370(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.378(4) . ?
C16 H16 0.9500 . ?
C15 C14 1.397(4) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C19 C24 1.396(3) . ?
C19 C20 1.403(3) . ?
C19 P1 1.801(2) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N2 1.494(3) . ?
C25 C28 1.529(3) . ?
C25 C26 1.535(3) . ?
C25 C27 1.535(3) . ?
C26 C29 1.537(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C31 1.539(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.521(4) . ?
C29 C30 1.527(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.525(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.532(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.348(5) . ?
C35 C40 1.349(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.420(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.349(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N2 P1 1.652(2) . ?
N2 H2B 0.88(4) . ?
C42 C41 1.303(13) . ?
C42 C43 1.385(12) . ?
C42 H42 0.9500 . ?
C41 C43 1.402(13) 3_666 ?
C41 H41 0.9500 . ?
C43 C41 1.402(13) 3_666 ?
C43 H43 0.9500 . ?
C45 C46 1.364(11) . ?
C45 C44 1.377(11) . ?
C45 H45 0.9500 . ?
C44 C46 1.386(11) 3_766 ?
C44 H44 0.9500 . ?
C46 C44 1.386(11) 3_766 ?
C46 H46 0.9500 . ?
C51 C52 1.354(11) . ?
C51 C50 1.398(11) . ?
C51 H51 0.9500 . ?
C50 C52 1.396(11) 3_766 ?
C50 H50 0.9500 . ?
C52 C50 1.396(11) 3_766 ?
C52 H52 0.9500 . ?
C47 C49 1.351(11) 3_666 ?
C47 C48 1.404(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(6) . ?
C48 H48 0.9500 . ?
C49 C47 1.351(11) 3_666 ?
C49 H49 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
























































































































































































































C2 C1 C5 107.78(19) . . ?
C2 C1 P1 125.16(17) . . ?
C5 C1 P1 126.07(17) . . ?
C3 C2 C1 106.66(19) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 109.16(19) . . ?
C2 C3 C6 138.9(2) . . ?
C4 C3 C6 111.82(19) . . ?
C3 C6 C9 113.8(2) . . ?
C3 C6 C10 110.2(2) . . ?
C9 C6 C10 109.1(2) . . ?
C3 C6 C7 100.99(18) . . ?
C9 C6 C7 111.0(2) . . ?
C10 C6 C7 111.7(2) . . ?
C8 C7 C6 109.54(19) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C4 C8 C11 112.8(2) . . ?
C4 C8 C12 110.5(2) . . ?
C11 C8 C12 109.1(2) . . ?
C4 C8 C7 101.06(18) . . ?
C11 C8 C7 111.3(2) . . ?
C12 C8 C7 112.0(2) . . ?
C5 C4 C3 109.7(2) . . ?
C5 C4 C8 137.7(2) . . ?
C3 C4 C8 112.6(2) . . ?
C4 C5 C1 106.69(19) . . ?
C4 C5 H5 126.7 . . ?
C1 C5 H5 126.7 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 C18 118.7(2) . . ?
C14 C13 P1 120.37(18) . . ?
C18 C13 P1 120.69(18) . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 P1 120.02(18) . . ?
C20 C19 P1 121.44(17) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
N2 C25 C28 110.95(18) . . ?
N2 C25 C26 111.53(18) . . ?
C28 C25 C26 109.67(19) . . ?
N2 C25 C27 107.43(18) . . ?
C28 C25 C27 109.3(2) . . ?
C26 C25 C27 107.93(19) . . ?
C25 C26 C29 109.62(19) . . ?
C25 C26 H26A 109.7 . . ?
C29 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C29 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C25 C27 C31 110.1(2) . . ?
C25 C27 H27A 109.6 . . ?
C31 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
C31 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C33 109.77(19) . . ?
C25 C28 H28A 109.7 . . ?
C33 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
C33 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C34 C29 C30 109.6(2) . . ?
C34 C29 C26 109.7(2) . . ?
C30 C29 C26 109.5(2) . . ?
C34 C29 H29 109.3 . . ?
C30 C29 H29 109.3 . . ?
C26 C29 H29 109.3 . . ?
C31 C30 C29 109.2(2) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 109.7(2) . . ?
C32 C31 C27 109.3(2) . . ?
C30 C31 C27 109.5(2) . . ?
C32 C31 H31 109.5 . . ?
C30 C31 H31 109.5 . . ?
C27 C31 H31 109.5 . . ?
C31 C32 C33 109.3(2) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 109.7(2) . . ?
C34 C33 C28 109.3(2) . . ?
C32 C33 C28 109.6(2) . . ?
C34 C33 H33 109.4 . . ?
C32 C33 H33 109.4 . . ?
C28 C33 H33 109.4 . . ?
C29 C34 C33 109.8(2) . . ?
C29 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C29 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C40 121.5(4) . . ?
C36 C35 H35 119.3 . . ?
C40 C35 H35 119.3 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C25 N2 P1 127.61(16) . . ?
C25 N2 H2B 114(2) . . ?
P1 N2 H2B 116(2) . . ?
N2 P1 C1 115.58(11) . . ?
N2 P1 C13 102.65(11) . . ?
C1 P1 C13 112.45(10) . . ?
N2 P1 C19 109.99(11) . . ?
C1 P1 C19 109.26(11) . . ?
C13 P1 C19 106.42(10) . . ?
C41 C42 C43 121.4(8) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C41 C43 118.7(8) . 3_666 ?
C42 C41 H41 120.7 . . ?
C43 C41 H41 120.6 3_666 . ?
C42 C43 C41 119.7(8) . 3_666 ?
C42 C43 H43 120.1 . . ?
C41 C43 H43 120.1 3_666 . ?
C46 C45 C44 121.8(6) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C44 C46 118.4(6) . 3_766 ?
C45 C44 H44 120.8 . . ?
C46 C44 H44 120.8 3_766 . ?
C45 C46 C44 119.8(6) . 3_766 ?
C45 C46 H46 120.1 . . ?
C44 C46 H46 120.1 3_766 . ?
C52 C51 C50 121.3(6) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C52 C50 C51 119.7(6) 3_766 . ?
C52 C50 H50 120.1 3_766 . ?
C51 C50 H50 120.1 . . ?
C51 C52 C50 118.9(6) . 3_766 ?
C51 C52 H52 120.5 . . ?
C50 C52 H52 120.5 3_766 . ?
C49 C47 C48 122.1(6) 3_666 . ?
C49 C47 H47 118.9 3_666 . ?
C48 C47 H47 119.0 . . ?
C47 C48 C49 117.2(5) . . ?
C47 C48 H48 121.4 . . ?
C49 C48 H48 121.4 . . ?
C47 C49 C48 120.6(6) 3_666 . ?
C47 C49 H49 119.7 3_666 . ?
C48 C49 H49 119.7 . . ?



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















































































































C5 C1 C2 C3 -0.5(2) . . . . ?
P1 C1 C2 C3 -169.66(17) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C3 C6 176.1(3) . . . . ?
C2 C3 C6 C9 52.3(4) . . . . ?
C4 C3 C6 C9 -131.8(2) . . . . ?
C2 C3 C6 C10 -70.5(4) . . . . ?
C4 C3 C6 C10 105.3(2) . . . . ?
C2 C3 C6 C7 171.3(3) . . . . ?
C4 C3 C6 C7 -12.9(3) . . . . ?
C3 C6 C7 C8 19.7(3) . . . . ?
C9 C6 C7 C8 140.7(2) . . . . ?
C10 C6 C7 C8 -97.4(3) . . . . ?
C6 C7 C8 C4 -18.9(3) . . . . ?
C6 C7 C8 C11 -138.9(2) . . . . ?
C6 C7 C8 C12 98.7(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C6 C3 C4 C5 -176.92(19) . . . . ?
C2 C3 C4 C8 178.5(2) . . . . ?
C6 C3 C4 C8 1.4(3) . . . . ?
C11 C8 C4 C5 -52.6(4) . . . . ?
C12 C8 C4 C5 69.8(4) . . . . ?
C7 C8 C4 C5 -171.5(3) . . . . ?
C11 C8 C4 C3 129.8(2) . . . . ?
C12 C8 C4 C3 -107.9(2) . . . . ?
C7 C8 C4 C3 10.9(3) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C8 C4 C5 C1 -178.2(3) . . . . ?
C2 C1 C5 C4 0.6(2) . . . . ?
P1 C1 C5 C4 169.65(17) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
P1 C13 C18 C17 174.65(19) . . . . ?
C13 C18 C17 C16 0.4(4) . . . . ?
C18 C17 C16 C15 -0.5(4) . . . . ?
C17 C16 C15 C14 0.3(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
P1 C13 C14 C15 -174.9(2) . . . . ?
C16 C15 C14 C13 0.0(4) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
P1 C19 C20 C21 175.72(18) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
P1 C19 C24 C23 -175.64(19) . . . . ?
N2 C25 C26 C29 178.28(18) . . . . ?
C28 C25 C26 C29 -58.4(2) . . . . ?
C27 C25 C26 C29 60.5(2) . . . . ?
N2 C25 C27 C31 179.4(2) . . . . ?
C28 C25 C27 C31 59.0(3) . . . . ?
C26 C25 C27 C31 -60.2(3) . . . . ?
N2 C25 C28 C33 -177.3(2) . . . . ?
C26 C25 C28 C33 59.1(3) . . . . ?
C27 C25 C28 C33 -59.0(3) . . . . ?
C25 C26 C29 C34 59.0(3) . . . . ?
C25 C26 C29 C30 -61.3(3) . . . . ?
C34 C29 C30 C31 -60.1(3) . . . . ?
C26 C29 C30 C31 60.2(3) . . . . ?
C29 C30 C31 C32 60.3(3) . . . . ?
C29 C30 C31 C27 -59.6(3) . . . . ?
C25 C27 C31 C32 -59.8(3) . . . . ?
C25 C27 C31 C30 60.4(3) . . . . ?
C30 C31 C32 C33 -59.8(3) . . . . ?
C27 C31 C32 C33 60.2(3) . . . . ?
C31 C32 C33 C34 59.3(3) . . . . ?
C31 C32 C33 C28 -60.7(3) . . . . ?
C25 C28 C33 C34 -60.1(3) . . . . ?
C25 C28 C33 C32 60.2(3) . . . . ?
C30 C29 C34 C33 59.9(3) . . . . ?
C26 C29 C34 C33 -60.4(3) . . . . ?
C32 C33 C34 C29 -59.5(3) . . . . ?
C28 C33 C34 C29 60.7(3) . . . . ?
C40 C35 C36 C37 0.0(6) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C39 C40 C35 -1.2(6) . . . . ?
C36 C35 C40 C39 0.9(6) . . . . ?
C28 C25 N2 P1 -74.3(2) . . . . ?
C26 C25 N2 P1 48.2(3) . . . . ?
C27 C25 N2 P1 166.31(18) . . . . ?
C25 N2 P1 C1 37.5(2) . . . . ?
C25 N2 P1 C13 160.26(19) . . . . ?
C25 N2 P1 C19 -86.8(2) . . . . ?
C2 C1 P1 N2 73.8(2) . . . . ?
C5 C1 P1 N2 -93.4(2) . . . . ?
C2 C1 P1 C13 -43.6(2) . . . . ?
C5 C1 P1 C13 149.19(19) . . . . ?
C2 C1 P1 C19 -161.52(18) . . . . ?
C5 C1 P1 C19 31.3(2) . . . . ?
C14 C13 P1 N2 -48.9(2) . . . . ?
C18 C13 P1 N2 136.5(2) . . . . ?
C14 C13 P1 C1 76.0(2) . . . . ?
C18 C13 P1 C1 -98.7(2) . . . . ?
C14 C13 P1 C19 -164.41(19) . . . . ?
C18 C13 P1 C19 20.9(2) . . . . ?
C24 C19 P1 N2 -21.8(2) . . . . ?
C20 C19 P1 N2 162.69(18) . . . . ?
C24 C19 P1 C1 -149.65(18) . . . . ?
C20 C19 P1 C1 34.8(2) . . . . ?
C24 C19 P1 C13 88.7(2) . . . . ?
C20 C19 P1 C13 -86.8(2) . . . . ?
C43 C42 C41 C43 4.1(14) . . . 3_666 ?
C41 C42 C43 C41 -4.1(14) . . . 3_666 ?
C46 C45 C44 C46 0.0(10) . . . 3_766 ?
C44 C45 C46 C44 0.0(10) . . . 3_766 ?
C52 C51 C50 C52 0.1(10) . . . 3_766 ?
C50 C51 C52 C50 -0.1(10) . . . 3_766 ?
C49 C47 C48 C49 -4.1(12) 3_666 . . . ?
C47 C48 C49 C47 4.0(11) . . . 3_666 ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.511

_refine_diff_density_min         -0.387

_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 817338'
#######################################################################
#
#                 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_apc
#TrackingRef 'web_deposit_cif_file_1_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C36 H44 N1 P1'

_chemical_formula_sum            'C36 H44 N P'

_chemical_formula_weight         521.69



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'
N N 0.0061 0.0033 '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           monoclinic

_symmetry_space_group_name_H-M   'P 1 21/c 1'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   9.3612(7)

_cell_length_b                   23.389(2)

_cell_length_c                   14.7440(11)

_cell_angle_alpha                90.00

_cell_angle_beta                 96.201(6)

_cell_angle_gamma                90.00

_cell_volume                     3209.3(4)

_cell_formula_units_Z            4

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    10355

_cell_measurement_theta_min      1.6

_cell_measurement_theta_max      26.2



_exptl_crystal_description       nugget

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.24

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.080

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    0.109

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9664

_exptl_absorpt_correction_T_max  1.0055

_exptl_absorpt_process_details   
;

?

;



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      193(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  ?

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            28046

_diffrn_reflns_av_R_equivalents  0.0796

_diffrn_reflns_av_sigmaI/netI    0.0889

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -28

_diffrn_reflns_limit_k_max       28

_diffrn_reflns_limit_l_min       -17

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         1.64

_diffrn_reflns_theta_max         26.02

_reflns_number_total             6267

_reflns_number_gt                3290

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (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)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   ?

_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6267

_refine_ls_number_parameters     371

_refine_ls_number_restraints     7

_refine_ls_R_factor_all          0.0999

_refine_ls_R_factor_gt           0.0415

_refine_ls_wR_factor_ref         0.0824

_refine_ls_wR_factor_gt          0.0710

_refine_ls_goodness_of_fit_ref   0.805

_refine_ls_restrained_S_all      0.813

_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 0.7270(2) 0.16848(8) 0.33552(13) 0.0378(5) Uani 1 1 d . . .
C2 C 0.8026(2) 0.20215(8) 0.39863(13) 0.0407(5) Uani 1 1 d . . .
H2 H 0.8482 0.1897 0.4559 0.049 Uiso 1 1 calc R . .
C3 C 0.8020(2) 0.26067(8) 0.36377(13) 0.0409(5) Uani 1 1 d . . .
C4 C 0.8565(2) 0.31852(8) 0.39714(14) 0.0472(5) Uani 1 1 d . . .
C5 C 0.8170(3) 0.35505(9) 0.30951(16) 0.0628(7) Uani 1 1 d . . .
H5A H 0.7701 0.3910 0.3258 0.075 Uiso 1 1 calc R . .
H5B H 0.9054 0.3650 0.2818 0.075 Uiso 1 1 calc R . .
C6 C 0.7135(2) 0.32080(9) 0.23982(14) 0.0510(6) Uani 1 1 d . . .
C7 C 0.7261(2) 0.26234(8) 0.28170(14) 0.0419(5) Uani 1 1 d . . .
C8 C 0.6692(2) 0.20461(8) 0.25476(13) 0.0443(5) Uani 1 1 d . . .
H8A H 0.7059 0.1913 0.1979 0.053 Uiso 1 1 calc R . .
H8B H 0.5628 0.2044 0.2464 0.053 Uiso 1 1 calc R . .
C9 C 0.7793(3) 0.33821(11) 0.47700(19) 0.0898(10) Uani 1 1 d . . .
H9A H 0.6752 0.3366 0.4600 0.135 Uiso 1 1 calc R . .
H9B H 0.8075 0.3776 0.4930 0.135 Uiso 1 1 calc R . .
H9C H 0.8053 0.3132 0.5295 0.135 Uiso 1 1 calc R . .
C10 C 1.0178(3) 0.31930(10) 0.42443(19) 0.0750(8) Uani 1 1 d . . .
H10A H 1.0414 0.2935 0.4763 0.113 Uiso 1 1 calc R . .
H10B H 1.0483 0.3582 0.4418 0.113 Uiso 1 1 calc R . .
H10C H 1.0676 0.3066 0.3728 0.113 Uiso 1 1 calc R . .
C11 C 0.5586(3) 0.34297(10) 0.23441(19) 0.0762(8) Uani 1 1 d . . .
H11A H 0.4955 0.3177 0.1951 0.114 Uiso 1 1 calc R . .
H11B H 0.5542 0.3817 0.2090 0.114 Uiso 1 1 calc R . .
H11C H 0.5272 0.3436 0.2957 0.114 Uiso 1 1 calc R . .
C12 C 0.7639(3) 0.32061(10) 0.14489(16) 0.0724(8) Uani 1 1 d . . .
H12A H 0.8633 0.3068 0.1488 0.109 Uiso 1 1 calc R . .
H12B H 0.7591 0.3595 0.1201 0.109 Uiso 1 1 calc R . .
H12C H 0.7019 0.2954 0.1048 0.109 Uiso 1 1 calc R . .
C13 C 0.7736(2) 0.05503(8) 0.26657(13) 0.0397(5) Uani 1 1 d . . .
C14 C 0.7367(2) -0.00227(9) 0.25120(15) 0.0520(6) Uani 1 1 d . . .
H14 H 0.6649 -0.0193 0.2832 0.062 Uiso 1 1 calc R . .
C15 C 0.8044(3) -0.03449(10) 0.18950(17) 0.0642(7) Uani 1 1 d . . .
H15 H 0.7782 -0.0734 0.1792 0.077 Uiso 1 1 calc R . .
C16 C 0.9090(3) -0.01052(12) 0.14326(16) 0.0647(7) Uani 1 1 d . . .
H16 H 0.9548 -0.0328 0.1009 0.078 Uiso 1 1 calc R . .
C17 C 0.9473(3) 0.04561(11) 0.15819(16) 0.0635(7) Uani 1 1 d . . .
H17 H 1.0196 0.0622 0.1260 0.076 Uiso 1 1 calc R . .
C18 C 0.8809(2) 0.07822(9) 0.22007(14) 0.0495(5) Uani 1 1 d . . .
H18 H 0.9092 0.1169 0.2307 0.059 Uiso 1 1 calc R . .
C19 C 0.7502(2) 0.06939(8) 0.45543(13) 0.0383(5) Uani 1 1 d . . .
C20 C 0.6598(2) 0.04363(8) 0.51166(13) 0.0456(5) Uani 1 1 d . . .
H20 H 0.5594 0.0417 0.4934 0.055 Uiso 1 1 calc R . .
C21 C 0.7163(3) 0.02052(9) 0.59533(14) 0.0541(6) Uani 1 1 d . . .
H21 H 0.6549 0.0018 0.6332 0.065 Uiso 1 1 calc R . .
C22 C 0.8608(3) 0.02492(9) 0.62265(15) 0.0542(6) Uani 1 1 d . . .
H22 H 0.8986 0.0096 0.6800 0.065 Uiso 1 1 calc R . .
C23 C 0.9519(3) 0.05121(9) 0.56801(15) 0.0518(6) Uani 1 1 d . . .
H23 H 1.0514 0.0548 0.5881 0.062 Uiso 1 1 calc R . .
C24 C 0.8968(2) 0.07239(8) 0.48340(14) 0.0438(5) Uani 1 1 d . . .
H24 H 0.9597 0.0890 0.4443 0.053 Uiso 1 1 calc R . .
C25 C 0.3986(2) 0.11919(8) 0.29149(14) 0.0415(5) Uani 1 1 d . . .
C26 C 0.3300(2) 0.15832(9) 0.34564(15) 0.0506(5) Uani 1 1 d . . .
C27 C 0.2158(3) 0.19045(11) 0.30523(18) 0.0693(7) Uani 1 1 d . . .
H27 H 0.1676 0.2158 0.3421 0.083 Uiso 1 1 calc R . .
C28 C 0.1701(3) 0.18678(11) 0.21362(19) 0.0768(8) Uani 1 1 d . . .
H28 H 0.0929 0.2098 0.1872 0.092 Uiso 1 1 calc R . .
C29 C 0.2378(3) 0.14936(11) 0.16103(17) 0.0666(7) Uani 1 1 d . . .
H29 H 0.2068 0.1470 0.0976 0.080 Uiso 1 1 calc R . .
C30 C 0.3499(2) 0.11483(9) 0.19720(14) 0.0490(5) Uani 1 1 d . A .
C31 C 0.3779(2) 0.16630(9) 0.44624(15) 0.0542(6) Uani 1 1 d . . .
H31 H 0.4697 0.1446 0.4605 0.065 Uiso 1 1 calc R . .
C32 C 0.4091(3) 0.22929(10) 0.47070(17) 0.0734(7) Uani 1 1 d . . .
H32A H 0.4838 0.2438 0.4350 0.110 Uiso 1 1 calc R . .
H32B H 0.4421 0.2324 0.5359 0.110 Uiso 1 1 calc R . .
H32C H 0.3212 0.2519 0.4568 0.110 Uiso 1 1 calc R . .
C33 C 0.2685(3) 0.14103(13) 0.50440(18) 0.0880(9) Uani 1 1 d . . .
H33A H 0.1774 0.1618 0.4926 0.132 Uiso 1 1 calc R . .
H33B H 0.3046 0.1445 0.5691 0.132 Uiso 1 1 calc R . .
H33C H 0.2532 0.1006 0.4889 0.132 Uiso 1 1 calc R . .
C34 C 0.4213(3) 0.07353(11) 0.13731(15) 0.0618(7) Uani 1 1 d D . .
H34A H 0.5265 0.0742 0.1582 0.074 Uiso 0.633(14) 1 calc PR A 1
H34B H 0.4831 0.0528 0.1841 0.11(3) Uiso 0.367(14) 1 d PR A 2
C35 C 0.4031(7) 0.0936(3) 0.0363(3) 0.0628(18) Uani 0.633(14) 1 d PD A 1
H35A H 0.4348 0.1334 0.0329 0.094 Uiso 0.633(14) 1 calc PR A 1
H35B H 0.3017 0.0907 0.0119 0.094 Uiso 0.633(14) 1 calc PR A 1
H35C H 0.4612 0.0694 0.0004 0.094 Uiso 0.633(14) 1 calc PR A 1
C36 C 0.3721(9) 0.0140(3) 0.1469(5) 0.0600(18) Uani 0.633(14) 1 d PD A 1
H36A H 0.2706 0.0109 0.1229 0.090 Uiso 0.633(14) 1 calc PR A 1
H36B H 0.3835 0.0032 0.2115 0.090 Uiso 0.633(14) 1 calc PR A 1
H36C H 0.4295 -0.0117 0.1128 0.090 Uiso 0.633(14) 1 calc PR A 1
N1 N 0.51031(17) 0.08411(6) 0.33147(11) 0.0410(4) Uani 1 1 d . . .
P1 P 0.67511(6) 0.09533(2) 0.34508(4) 0.03651(13) Uani 1 1 d . . .
C35A C 0.489(3) 0.0904(7) 0.0582(13) 0.178(10) Uani 0.367(14) 1 d PD A 2
H35D H 0.5745 0.0668 0.0539 0.266 Uiso 0.367(14) 1 calc PR A 2
H35E H 0.5170 0.1307 0.0637 0.266 Uiso 0.367(14) 1 calc PR A 2
H35F H 0.4214 0.0850 0.0033 0.266 Uiso 0.367(14) 1 calc PR A 2
C36A C 0.3202(16) 0.0206(5) 0.1129(14) 0.091(5) Uani 0.367(14) 1 d PD A 2
H36D H 0.2441 0.0314 0.0651 0.137 Uiso 0.367(14) 1 calc PR A 2
H36E H 0.2771 0.0083 0.1673 0.137 Uiso 0.367(14) 1 calc PR A 2
H36F H 0.3766 -0.0109 0.0910 0.137 Uiso 0.367(14) 1 calc PR A 2






_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag
































































































C1 C2 1.358(3) . ?
C1 C8 1.512(3) . ?
C1 P1 1.7884(19) . ?
C2 C3 1.462(3) . ?
C2 H2 0.9500 . ?
C3 C7 1.336(3) . ?
C3 C4 1.510(3) . ?
C4 C9 1.518(3) . ?
C4 C10 1.519(3) . ?
C4 C5 1.560(3) . ?
C5 C6 1.556(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.500(3) . ?
C6 C12 1.525(3) . ?
C6 C11 1.534(3) . ?
C7 C8 1.490(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.387(3) . ?
C13 C14 1.396(3) . ?
C13 P1 1.819(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 C24 1.392(3) . ?
C19 P1 1.806(2) . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.408(2) . ?
C25 C26 1.413(3) . ?
C25 C30 1.419(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.514(3) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C34 1.512(3) . ?
C31 C33 1.524(3) . ?
C31 C32 1.537(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35A 1.441(10) . ?
C34 C36 1.479(6) . ?
C34 C35 1.553(5) . ?
C34 C36A 1.576(11) . ?
C34 H34A 1.0000 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H34B 1.4424 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 P1 1.5564(16) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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






















































































































































































C2 C1 C8 109.35(17) . . ?
C2 C1 P1 128.81(15) . . ?
C8 C1 P1 121.29(14) . . ?
C1 C2 C3 108.67(17) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
C7 C3 C2 109.11(17) . . ?
C7 C3 C4 113.39(17) . . ?
C2 C3 C4 137.41(18) . . ?
C3 C4 C9 110.60(18) . . ?
C3 C4 C10 112.85(18) . . ?
C9 C4 C10 109.5(2) . . ?
C3 C4 C5 100.32(16) . . ?
C9 C4 C5 112.7(2) . . ?
C10 C4 C5 110.68(19) . . ?
C6 C5 C4 109.89(16) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C12 110.92(18) . . ?
C7 C6 C11 111.16(19) . . ?
C12 C6 C11 109.7(2) . . ?
C7 C6 C5 100.49(17) . . ?
C12 C6 C5 112.07(19) . . ?
C11 C6 C5 112.2(2) . . ?
C3 C7 C8 110.78(17) . . ?
C3 C7 C6 114.20(18) . . ?
C8 C7 C6 134.99(18) . . ?
C7 C8 C1 102.08(16) . . ?
C7 C8 H8A 111.4 . . ?
C1 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
C1 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.33(19) . . ?
C18 C13 P1 123.77(15) . . ?
C14 C13 P1 117.89(16) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.7(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 119.45(19) . . ?
C20 C19 P1 118.79(16) . . ?
C24 C19 P1 121.70(15) . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N1 C25 C26 120.21(18) . . ?
N1 C25 C30 120.91(18) . . ?
C26 C25 C30 118.86(19) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C31 119.1(2) . . ?
C25 C26 C31 121.9(2) . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 122.2(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C34 120.8(2) . . ?
C25 C30 C34 120.2(2) . . ?
C26 C31 C33 111.0(2) . . ?
C26 C31 C32 112.13(19) . . ?
C33 C31 C32 111.2(2) . . ?
C26 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34 C36 120.2(8) . . ?
C35A C34 C30 124.0(8) . . ?
C36 C34 C30 112.6(4) . . ?
C35A C34 C35 32.2(10) . . ?
C36 C34 C35 111.9(4) . . ?
C30 C34 C35 110.9(3) . . ?
C35A C34 C36A 109.6(8) . . ?
C36 C34 C36A 25.4(6) . . ?
C30 C34 C36A 110.1(6) . . ?
C35 C34 C36A 91.0(7) . . ?
C35A C34 H34A 74.9 . . ?
C36 C34 H34A 107.0 . . ?
C30 C34 H34A 107.0 . . ?
C35 C34 H34A 107.0 . . ?
C36A C34 H34A 129.1 . . ?
C35A C34 H34B 115.3 . . ?
C36 C34 H34B 68.4 . . ?
C30 C34 H34B 99.8 . . ?
C35 C34 H34B 145.1 . . ?
C36A C34 H34B 93.7 . . ?
H34A C34 H34B 45.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34 C36 H34B 39.2 . . ?
C34 C36 H36A 109.5 . . ?
H34B C36 H36A 144.5 . . ?
C34 C36 H36B 109.5 . . ?
H34B C36 H36B 78.1 . . ?
C34 C36 H36C 109.5 . . ?
H34B C36 H36C 99.6 . . ?
C25 N1 P1 129.56(13) . . ?
N1 P1 C1 115.16(9) . . ?
N1 P1 C19 110.08(9) . . ?
C1 P1 C19 108.04(9) . . ?
N1 P1 C13 113.20(9) . . ?
C1 P1 C13 106.56(9) . . ?
C19 P1 C13 102.97(9) . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34 C36A H36D 109.5 . . ?
C34 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag































































































C8 C1 C2 C3 -1.1(2) . . . . ?
P1 C1 C2 C3 -172.60(15) . . . . ?
C1 C2 C3 C7 0.7(2) . . . . ?
C1 C2 C3 C4 176.8(2) . . . . ?
C7 C3 C4 C9 110.6(2) . . . . ?
C2 C3 C4 C9 -65.4(3) . . . . ?
C7 C3 C4 C10 -126.4(2) . . . . ?
C2 C3 C4 C10 57.7(3) . . . . ?
C7 C3 C4 C5 -8.6(2) . . . . ?
C2 C3 C4 C5 175.4(2) . . . . ?
C3 C4 C5 C6 12.8(2) . . . . ?
C9 C4 C5 C6 -104.9(2) . . . . ?
C10 C4 C5 C6 132.2(2) . . . . ?
C4 C5 C6 C7 -12.3(2) . . . . ?
C4 C5 C6 C12 -130.1(2) . . . . ?
C4 C5 C6 C11 105.9(2) . . . . ?
C2 C3 C7 C8 0.0(2) . . . . ?
C4 C3 C7 C8 -177.13(17) . . . . ?
C2 C3 C7 C6 178.16(17) . . . . ?
C4 C3 C7 C6 1.0(3) . . . . ?
C12 C6 C7 C3 125.8(2) . . . . ?
C11 C6 C7 C3 -111.8(2) . . . . ?
C5 C6 C7 C3 7.1(2) . . . . ?
C12 C6 C7 C8 -56.7(3) . . . . ?
C11 C6 C7 C8 65.7(3) . . . . ?
C5 C6 C7 C8 -175.4(2) . . . . ?
C3 C7 C8 C1 -0.6(2) . . . . ?
C6 C7 C8 C1 -178.3(2) . . . . ?
C2 C1 C8 C7 1.1(2) . . . . ?
P1 C1 C8 C7 173.31(13) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
P1 C13 C14 C15 177.57(17) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
P1 C13 C18 C17 -177.20(17) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
P1 C19 C20 C21 176.65(15) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C19 2.7(3) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
P1 C19 C24 C23 -178.88(15) . . . . ?
N1 C25 C26 C27 -177.0(2) . . . . ?
C30 C25 C26 C27 1.1(3) . . . . ?
N1 C25 C26 C31 3.2(3) . . . . ?
C30 C25 C26 C31 -178.7(2) . . . . ?
C25 C26 C27 C28 -2.1(4) . . . . ?
C31 C26 C27 C28 177.7(2) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C25 -1.4(4) . . . . ?
C28 C29 C30 C34 179.4(2) . . . . ?
N1 C25 C30 C29 178.70(19) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
N1 C25 C30 C34 -2.1(3) . . . . ?
C26 C25 C30 C34 179.80(19) . . . . ?
C27 C26 C31 C33 71.7(3) . . . . ?
C25 C26 C31 C33 -108.5(3) . . . . ?
C27 C26 C31 C32 -53.3(3) . . . . ?
C25 C26 C31 C32 126.5(2) . . . . ?
C29 C30 C34 C35A 58.2(13) . . . . ?
C25 C30 C34 C35A -121.1(13) . . . . ?
C29 C30 C34 C36 -101.5(4) . . . . ?
C25 C30 C34 C36 79.3(4) . . . . ?
C29 C30 C34 C35 24.8(4) . . . . ?
C25 C30 C34 C35 -154.4(3) . . . . ?
C29 C30 C34 C36A -74.4(8) . . . . ?
C25 C30 C34 C36A 106.4(8) . . . . ?
C26 C25 N1 P1 -90.2(2) . . . . ?
C30 C25 N1 P1 91.7(2) . . . . ?
C25 N1 P1 C1 17.5(2) . . . . ?
C25 N1 P1 C19 139.87(17) . . . . ?
C25 N1 P1 C13 -105.50(18) . . . . ?
C2 C1 P1 N1 120.25(19) . . . . ?
C8 C1 P1 N1 -50.32(18) . . . . ?
C2 C1 P1 C19 -3.3(2) . . . . ?
C8 C1 P1 C19 -173.82(15) . . . . ?
C2 C1 P1 C13 -113.33(19) . . . . ?
C8 C1 P1 C13 76.11(17) . . . . ?
C20 C19 P1 N1 0.60(18) . . . . ?
C24 C19 P1 N1 177.73(15) . . . . ?
C20 C19 P1 C1 127.13(16) . . . . ?
C24 C19 P1 C1 -55.75(18) . . . . ?
C20 C19 P1 C13 -120.37(16) . . . . ?
C24 C19 P1 C13 56.75(17) . . . . ?
C18 C13 P1 N1 135.44(17) . . . . ?
C14 C13 P1 N1 -43.34(19) . . . . ?
C18 C13 P1 C1 7.8(2) . . . . ?
C14 C13 P1 C1 -170.94(16) . . . . ?
C18 C13 P1 C19 -105.74(18) . . . . ?
C14 C13 P1 C19 75.48(18) . . . . ?



_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.147

_refine_diff_density_min         -0.193

_refine_diff_density_rms         0.031
_database_code_depnum_ccdc_archive 'CCDC 817339'
#######################################################################
#
#                 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_kh158
#TrackingRef '4632_web_deposit_cif_file_2_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C42 H63 N P Sc Si2, C5 H12'

_chemical_formula_sum            'C47 H75 N P Sc Si2'

_chemical_formula_weight         786.19



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Sc Sc 0.2519 0.3716 '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                   12.2478(7)

_cell_length_b                   12.4919(7)

_cell_length_c                   15.8094(8)

_cell_angle_alpha                82.808(4)

_cell_angle_beta                 87.696(4)

_cell_angle_gamma                84.852(4)

_cell_volume                     2389.1(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    14017

_cell_measurement_theta_min      1.3

_cell_measurement_theta_max      27.27



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.51

_exptl_crystal_size_mid          0.28

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.093

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             856

_exptl_absorpt_coefficient_mu    0.268

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8756

_exptl_absorpt_correction_T_max  0.9610

_exptl_absorpt_process_details   'Blessing 1994'



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      100(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  'ipds2 diffractometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            37064

_diffrn_reflns_av_R_equivalents  0.0893

_diffrn_reflns_av_sigmaI/netI    0.0848

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.30

_diffrn_reflns_theta_max         26.77

_reflns_number_total             10096

_reflns_number_gt                6127

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'Stoe X-Area'

_computing_cell_refinement       'Stoe X-Area'

_computing_data_reduction        'Stoe X-Area'

_computing_structure_solution    'Sir92 (Giacovazzo et al., 1992)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Diamond (Brandenburg, 2004)'

_computing_publication_material  'WinGX publication routines (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 > 2σ(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)+(0.0746P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         10096

_refine_ls_number_parameters     479

_refine_ls_number_restraints     44

_refine_ls_R_factor_all          0.0830

_refine_ls_R_factor_gt           0.0475

_refine_ls_wR_factor_ref         0.1288

_refine_ls_wR_factor_gt          0.1196

_refine_ls_goodness_of_fit_ref   0.843

_refine_ls_restrained_S_all      0.859

_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 0.11000(17) 0.26220(19) 0.63159(14) 0.0386(5) Uani 1 1 d . . .
C2 C 0.19222(18) 0.2437(2) 0.56727(14) 0.0423(5) Uani 1 1 d . . .
H2 H 0.2145 0.1765 0.5470 0.051 Uiso 1 1 calc R . .
C3 C 0.23395(17) 0.34338(19) 0.53966(14) 0.0422(5) Uani 1 1 d . . .
C4 C 0.18211(18) 0.42296(19) 0.58678(15) 0.0425(5) Uani 1 1 d . . .
C5 C 0.10438(17) 0.37463(19) 0.64400(15) 0.0412(5) Uani 1 1 d . . .
H5 H 0.0573 0.4096 0.6832 0.049 Uiso 1 1 calc R . .
C6 C 0.3016(2) 0.3926(2) 0.46488(16) 0.0540(7) Uani 1 1 d . . .
C7 C 0.3096(2) 0.5076(2) 0.48998(18) 0.0607(7) Uani 1 1 d . . .
H7A H 0.3066 0.5613 0.4383 0.073 Uiso 1 1 calc R . .
H7B H 0.3804 0.5106 0.5174 0.073 Uiso 1 1 calc R . .
C8 C 0.2130(2) 0.5357(2) 0.55290(16) 0.0503(6) Uani 1 1 d . . .
C9 C 0.4147(2) 0.3329(3) 0.4524(2) 0.0754(9) Uani 1 1 d . . .
H9A H 0.4572 0.3317 0.5037 0.113 Uiso 1 1 calc R . .
H9B H 0.4533 0.3702 0.4034 0.113 Uiso 1 1 calc R . .
H9C H 0.4059 0.2585 0.4420 0.113 Uiso 1 1 calc R . .
C10 C 0.2367(3) 0.3951(3) 0.38269(18) 0.0723(9) Uani 1 1 d . . .
H10A H 0.2273 0.3209 0.3722 0.108 Uiso 1 1 calc R . .
H10B H 0.2771 0.4317 0.3343 0.108 Uiso 1 1 calc R . .
H10C H 0.1646 0.4344 0.3894 0.108 Uiso 1 1 calc R . .
C11 C 0.2515(2) 0.5991(2) 0.62136(19) 0.0660(8) Uani 1 1 d . . .
H11A H 0.1905 0.6134 0.6616 0.099 Uiso 1 1 calc R . .
H11B H 0.2764 0.6680 0.5943 0.099 Uiso 1 1 calc R . .
H11C H 0.3120 0.5566 0.6520 0.099 Uiso 1 1 calc R . .
C12 C 0.1159(2) 0.6019(2) 0.5085(2) 0.0668(8) Uani 1 1 d . . .
H12A H 0.0917 0.5635 0.4631 0.100 Uiso 1 1 calc R . .
H12B H 0.1382 0.6728 0.4838 0.100 Uiso 1 1 calc R . .
H12C H 0.0554 0.6117 0.5501 0.100 Uiso 1 1 calc R . .
C13 C 0.03058(18) 0.04485(19) 0.67205(15) 0.0419(5) Uani 1 1 d . . .
C14 C 0.1068(2) -0.0112(2) 0.62264(17) 0.0526(6) Uani 1 1 d . . .
H14 H 0.1787 0.0119 0.6140 0.063 Uiso 1 1 calc R . .
C15 C 0.0805(2) -0.0990(2) 0.5862(2) 0.0639(7) Uani 1 1 d . . .
H15 H 0.1337 -0.1355 0.5521 0.077 Uiso 1 1 calc R . .
C16 C -0.0232(2) -0.1347(2) 0.5989(2) 0.0681(8) Uani 1 1 d . . .
H16 H -0.0421 -0.1949 0.5730 0.082 Uiso 1 1 calc R . .
C17 C -0.0981(2) -0.0824(2) 0.6490(2) 0.0717(9) Uani 1 1 d . . .
H17 H -0.1690 -0.1076 0.6587 0.086 Uiso 1 1 calc R . .
C18 C -0.07282(19) 0.0068(2) 0.68615(19) 0.0570(7) Uani 1 1 d . . .
H18 H -0.1260 0.0419 0.7212 0.068 Uiso 1 1 calc R . .
C19 C -0.04607(17) 0.22786(18) 0.76658(15) 0.0398(5) Uani 1 1 d . . .
C20 C -0.14526(18) 0.2523(2) 0.72523(17) 0.0503(6) Uani 1 1 d . . .
H20 H -0.1537 0.2283 0.6714 0.060 Uiso 1 1 calc R . .
C21 C -0.2312(2) 0.3112(2) 0.7619(2) 0.0602(7) Uani 1 1 d . . .
H21 H -0.2987 0.3266 0.7335 0.072 Uiso 1 1 calc R . .
C22 C -0.2194(2) 0.3477(2) 0.8396(2) 0.0619(7) Uani 1 1 d . . .
H22 H -0.2790 0.3875 0.8650 0.074 Uiso 1 1 calc R . .
C23 C -0.1207(2) 0.3261(2) 0.88037(18) 0.0565(7) Uani 1 1 d . . .
H23 H -0.1121 0.3523 0.9334 0.068 Uiso 1 1 calc R . .
C24 C -0.03486(19) 0.2667(2) 0.84438(16) 0.0465(6) Uani 1 1 d . . .
H24 H 0.0327 0.2520 0.8729 0.056 Uiso 1 1 calc R . .
C25 C 0.20834(17) 0.05739(18) 0.84180(14) 0.0388(5) Uani 1 1 d . . .
C26 C 0.29241(19) -0.0290(2) 0.81228(16) 0.0503(6) Uani 1 1 d . . .
H26A H 0.3573 0.0059 0.7863 0.060 Uiso 1 1 calc R . .
H26B H 0.2601 -0.0650 0.7681 0.060 Uiso 1 1 calc R . .
C27 C 0.2596(2) 0.1107(2) 0.91130(16) 0.0513(6) Uani 1 1 d . . .
H27A H 0.2056 0.1661 0.9320 0.062 Uiso 1 1 calc R . .
H27B H 0.3241 0.1475 0.8869 0.062 Uiso 1 1 calc R . .
C28 C 0.10877(18) 0.00119(19) 0.88170(15) 0.0444(6) Uani 1 1 d . . .
H28A H 0.0748 -0.0346 0.8381 0.053 Uiso 1 1 calc R . .
H28B H 0.0535 0.0557 0.9020 0.053 Uiso 1 1 calc R . .
C29 C 0.3287(2) -0.1142(2) 0.88678(18) 0.0602(7) Uani 1 1 d . . .
H29 H 0.3838 -0.1696 0.8659 0.072 Uiso 1 1 calc R . .
C30 C 0.2952(2) 0.0259(2) 0.98660(17) 0.0576(7) Uani 1 1 d . . .
H30 H 0.3285 0.0621 1.0310 0.069 Uiso 1 1 calc R . .
C31 C 0.14420(19) -0.0835(2) 0.95685(16) 0.0501(6) Uani 1 1 d . . .
H31 H 0.0786 -0.1194 0.9820 0.060 Uiso 1 1 calc R . .
C32 C 0.3786(2) -0.0584(3) 0.9546(2) 0.0678(8) Uani 1 1 d . . .
H32A H 0.4022 -0.1129 1.0028 0.081 Uiso 1 1 calc R . .
H32B H 0.4440 -0.0232 0.9302 0.081 Uiso 1 1 calc R . .
C33 C 0.1940(2) -0.0281(2) 1.02445(17) 0.0569(7) Uani 1 1 d . . .
H33A H 0.2151 -0.0820 1.0737 0.068 Uiso 1 1 calc R . .
H33B H 0.1395 0.0270 1.0448 0.068 Uiso 1 1 calc R . .
C34 C 0.2276(2) -0.1685(2) 0.92515(18) 0.0590(7) Uani 1 1 d . . .
H34A H 0.1946 -0.2047 0.8814 0.071 Uiso 1 1 calc R . .
H34B H 0.2495 -0.2241 0.9731 0.071 Uiso 1 1 calc R . .
C35 C 0.45401(19) 0.2320(2) 0.68437(18) 0.0590(7) Uani 1 1 d . . .
H35A H 0.4763 0.2915 0.6416 0.071 Uiso 1 1 calc R . .
H35B H 0.4868 0.2442 0.7382 0.071 Uiso 1 1 calc R . .
C36 C 0.27089(18) 0.38822(19) 0.80577(15) 0.0438(5) Uani 1 1 d . . .
H36A H 0.2316 0.4564 0.7798 0.053 Uiso 1 1 calc R . .
H36B H 0.2216 0.3577 0.8520 0.053 Uiso 1 1 calc R . .
C37 C 0.4511(3) 0.0178(3) 0.6070(2) 0.0912(12) Uani 1 1 d . . .
H37A H 0.3904 -0.0003 0.6469 0.137 Uiso 1 1 calc R . .
H37B H 0.4963 -0.0485 0.5971 0.137 Uiso 1 1 calc R . .
H37C H 0.4217 0.0532 0.5528 0.137 Uiso 1 1 calc R . .
C38 C 0.6474(2) 0.1471(3) 0.5701(2) 0.0685(8) Uani 1 1 d . . .
H38A H 0.6135 0.1752 0.5158 0.103 Uiso 1 1 calc R . .
H38B H 0.6962 0.0821 0.5627 0.103 Uiso 1 1 calc R . .
H38C H 0.6899 0.2024 0.5887 0.103 Uiso 1 1 calc R . .
C39 C 0.6071(3) 0.0372(3) 0.7484(2) 0.0914(11) Uani 1 1 d . . .
H39A H 0.6633 0.0805 0.7660 0.137 Uiso 1 1 calc R . .
H39B H 0.6418 -0.0323 0.7341 0.137 Uiso 1 1 calc R . .
H39C H 0.5531 0.0244 0.7952 0.137 Uiso 1 1 calc R . .
C40 C 0.4831(2) 0.5034(3) 0.7829(3) 0.0856(11) Uani 1 1 d . . .
H40A H 0.5074 0.4582 0.7381 0.128 Uiso 1 1 calc R . .
H40B H 0.5469 0.5193 0.8131 0.128 Uiso 1 1 calc R . .
H40C H 0.4451 0.5713 0.7571 0.128 Uiso 1 1 calc R . .
C41 C 0.4701(2) 0.3107(2) 0.91811(19) 0.0631(7) Uani 1 1 d . . .
H41A H 0.4226 0.2712 0.9601 0.095 Uiso 1 1 calc R . .
H41B H 0.5299 0.3365 0.9473 0.095 Uiso 1 1 calc R . .
H41C H 0.5007 0.2623 0.8772 0.095 Uiso 1 1 calc R . .
C42 C 0.3425(3) 0.5234(3) 0.9417(3) 0.1045(14) Uani 1 1 d . . .
H42A H 0.3091 0.5919 0.9130 0.157 Uiso 1 1 calc R . .
H42B H 0.4061 0.5374 0.9730 0.157 Uiso 1 1 calc R . .
H42C H 0.2887 0.4897 0.9817 0.157 Uiso 1 1 calc R . .
N1 N 0.18223(13) 0.14258(15) 0.76828(11) 0.0381(4) Uani 1 1 d . . .
Si1 Si 0.53719(6) 0.11186(7) 0.65302(5) 0.0586(2) Uani 1 1 d . . .
Si2 Si 0.38764(6) 0.42963(6) 0.85984(5) 0.0554(2) Uani 1 1 d . . .
P1 P 0.07213(4) 0.16252(5) 0.71505(4) 0.03665(15) Uani 1 1 d . . .
Sc1 Sc 0.27663(3) 0.27512(3) 0.70635(3) 0.03663(12) Uani 1 1 d . . .
C43 C 0.6515(5) 0.7345(5) 0.8402(4) 0.161(2) Uani 1 1 d . . .
H43A H 0.5963 0.7883 0.8599 0.241 Uiso 1 1 calc R . .
H43B H 0.6327 0.6616 0.8631 0.241 Uiso 1 1 calc R . .
H43C H 0.6533 0.7415 0.7777 0.241 Uiso 1 1 calc R . .
C44 C 0.7619(7) 0.7528(7) 0.8706(5) 0.215(3) Uani 1 1 d DU . .
H44A H 0.7831 0.8247 0.8449 0.258 Uiso 1 1 calc R . .
H44B H 0.7588 0.7517 0.9334 0.258 Uiso 1 1 calc R . .
C45 C 0.8453(6) 0.6663(7) 0.8459(6) 0.232(3) Uani 1 1 d DU . .
H45A H 0.8195 0.5937 0.8637 0.279 Uiso 1 1 calc R . .
H45B H 0.8589 0.6748 0.7834 0.279 Uiso 1 1 calc R . .
C46 C 0.9498(6) 0.6797(7) 0.8921(5) 0.220(3) Uani 1 1 d DU . .
H46A H 0.9464 0.6497 0.9531 0.263 Uiso 1 1 calc R . .
H46B H 0.9677 0.7560 0.8865 0.263 Uiso 1 1 calc R . .
C47 C 1.0280(6) 0.6105(7) 0.8394(6) 0.252(4) Uani 1 1 d DU . .
H47A H 1.1026 0.6087 0.8601 0.377 Uiso 1 1 calc R . .
H47B H 1.0266 0.6417 0.7794 0.377 Uiso 1 1 calc R . .
H47C H 1.0051 0.5367 0.8448 0.377 Uiso 1 1 calc R . .






_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.427(3) . ?
C1 C5 1.438(3) . ?
C1 P1 1.775(2) . ?
C1 Sc1 2.427(2) . ?
C2 C3 1.400(3) . ?
C2 Sc1 2.555(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 C6 1.515(3) . ?
C3 Sc1 2.723(2) . ?
C4 C5 1.409(3) . ?
C4 C8 1.518(3) . ?
C4 Sc1 2.691(2) . ?
C5 Sc1 2.521(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.530(4) . ?
C6 C10 1.546(4) . ?
C6 C7 1.550(4) . ?
C7 C8 1.559(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.529(3) . ?
C8 C11 1.531(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.392(3) . ?
C13 C14 1.390(3) . ?
C13 P1 1.815(2) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.393(3) . ?
C19 C20 1.394(3) . ?
C19 P1 1.813(2) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.498(3) . ?
C25 C26 1.527(3) . ?
C25 C28 1.536(3) . ?
C25 C27 1.536(3) . ?
C26 C29 1.536(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.541(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.538(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.525(4) . ?
C29 C34 1.532(4) . ?
C29 H29 1.0000 . ?
C30 C32 1.520(4) . ?
C30 C33 1.529(4) . ?
C30 H30 1.0000 . ?
C31 C33 1.519(4) . ?
C31 C34 1.523(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 Si1 1.846(3) . ?
C35 Sc1 2.215(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 Si2 1.840(2) . ?
C36 Sc1 2.236(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 Si1 1.876(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si1 1.885(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Si1 1.867(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si2 1.869(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si2 1.881(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si2 1.886(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N1 P1 1.6023(18) . ?
N1 Sc1 2.2098(17) . ?
P1 Sc1 2.9710(7) . ?
C43 C44 1.499(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.496(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.531(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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



















































































































































































































































































































C2 C1 C5 108.13(19) . . ?
C2 C1 P1 124.43(18) . . ?
C5 C1 P1 121.02(17) . . ?
C2 C1 Sc1 78.37(12) . . ?
C5 C1 Sc1 76.76(12) . . ?
P1 C1 Sc1 88.59(9) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 Sc1 81.35(13) . . ?
C1 C2 Sc1 68.47(12) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Sc1 C2 H2 115.8 . . ?
C2 C3 C4 109.3(2) . . ?
C2 C3 C6 137.7(2) . . ?
C4 C3 C6 111.8(2) . . ?
C2 C3 Sc1 68.09(13) . . ?
C4 C3 Sc1 73.70(13) . . ?
C6 C3 Sc1 133.70(15) . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 C8 112.1(2) . . ?
C5 C4 C8 138.5(2) . . ?
C3 C4 Sc1 76.18(13) . . ?
C5 C4 Sc1 67.76(12) . . ?
C8 C4 Sc1 130.10(15) . . ?
C4 C5 C1 106.8(2) . . ?
C4 C5 Sc1 81.08(13) . . ?
C1 C5 Sc1 69.53(12) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Sc1 C5 H5 115.1 . . ?
C3 C6 C9 114.6(2) . . ?
C3 C6 C10 108.5(2) . . ?
C9 C6 C10 108.6(2) . . ?
C3 C6 C7 100.7(2) . . ?
C9 C6 C7 112.2(2) . . ?
C10 C6 C7 112.1(2) . . ?
C6 C7 C8 109.68(19) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C8 C12 110.26(19) . . ?
C4 C8 C11 114.0(2) . . ?
C12 C8 C11 108.4(2) . . ?
C4 C8 C7 100.5(2) . . ?
C12 C8 C7 113.0(2) . . ?
C11 C8 C7 110.6(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.0(2) . . ?
C18 C13 P1 123.9(2) . . ?
C14 C13 P1 118.06(17) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 118.5(2) . . ?
C24 C19 P1 119.77(17) . . ?
C20 C19 P1 121.21(19) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
N1 C25 C26 109.22(18) . . ?
N1 C25 C28 114.43(17) . . ?
C26 C25 C28 108.26(19) . . ?
N1 C25 C27 108.27(18) . . ?
C26 C25 C27 108.36(19) . . ?
C28 C25 C27 108.15(19) . . ?
C25 C26 C29 111.5(2) . . ?
C25 C26 H26A 109.3 . . ?
C29 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C29 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C25 C27 C30 110.9(2) . . ?
C25 C27 H27A 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C25 C28 C31 110.23(18) . . ?
C25 C28 H28A 109.6 . . ?
C31 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C31 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C32 C29 C34 109.2(2) . . ?
C32 C29 C26 109.2(2) . . ?
C34 C29 C26 108.6(2) . . ?
C32 C29 H29 109.9 . . ?
C34 C29 H29 109.9 . . ?
C26 C29 H29 109.9 . . ?
C32 C30 C33 109.9(2) . . ?
C32 C30 C27 109.2(2) . . ?
C33 C30 C27 108.6(2) . . ?
C32 C30 H30 109.7 . . ?
C33 C30 H30 109.7 . . ?
C27 C30 H30 109.7 . . ?
C33 C31 C34 110.1(2) . . ?
C33 C31 C28 109.5(2) . . ?
C34 C31 C28 109.5(2) . . ?
C33 C31 H31 109.2 . . ?
C34 C31 H31 109.2 . . ?
C28 C31 H31 109.2 . . ?
C30 C32 C29 110.2(2) . . ?
C30 C32 H32A 109.6 . . ?
C29 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
C29 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C31 C33 C30 109.5(2) . . ?
C31 C33 H33A 109.8 . . ?
C30 C33 H33A 109.8 . . ?
C31 C33 H33B 109.8 . . ?
C30 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C31 C34 C29 109.6(2) . . ?
C31 C34 H34A 109.8 . . ?
C29 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
C29 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
Si1 C35 Sc1 135.04(15) . . ?
Si1 C35 H35A 103.4 . . ?
Sc1 C35 H35A 103.4 . . ?
Si1 C35 H35B 103.4 . . ?
Sc1 C35 H35B 103.4 . . ?
H35A C35 H35B 105.2 . . ?
Si2 C36 Sc1 127.29(12) . . ?
Si2 C36 H36A 105.5 . . ?
Sc1 C36 H36A 105.5 . . ?
Si2 C36 H36B 105.5 . . ?
Sc1 C36 H36B 105.5 . . ?
H36A C36 H36B 106.1 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C25 N1 P1 127.58(14) . . ?
C25 N1 Sc1 131.19(13) . . ?
P1 N1 Sc1 101.21(9) . . ?
C35 Si1 C39 109.37(16) . . ?
C35 Si1 C37 111.78(15) . . ?
C39 Si1 C37 108.90(19) . . ?
C35 Si1 C38 113.02(14) . . ?
C39 Si1 C38 107.12(14) . . ?
C37 Si1 C38 106.46(14) . . ?
C36 Si2 C40 111.69(14) . . ?
C36 Si2 C41 112.18(12) . . ?
C40 Si2 C41 107.46(14) . . ?
C36 Si2 C42 112.18(14) . . ?
C40 Si2 C42 106.6(2) . . ?
C41 Si2 C42 106.39(16) . . ?
N1 P1 C1 100.91(9) . . ?
N1 P1 C19 116.22(10) . . ?
C1 P1 C19 103.92(10) . . ?
N1 P1 C13 115.37(10) . . ?
C1 P1 C13 110.66(11) . . ?
C19 P1 C13 108.79(10) . . ?
N1 P1 Sc1 46.85(6) . . ?
C1 P1 Sc1 54.74(7) . . ?
C19 P1 Sc1 116.11(7) . . ?
C13 P1 Sc1 134.86(8) . . ?
N1 Sc1 C35 115.65(9) . . ?
N1 Sc1 C36 102.67(8) . . ?
C35 Sc1 C36 104.14(9) . . ?
N1 Sc1 C1 68.22(7) . . ?
C35 Sc1 C1 135.85(9) . . ?
C36 Sc1 C1 118.22(8) . . ?
N1 Sc1 C5 90.82(7) . . ?
C35 Sc1 C5 145.64(9) . . ?
C36 Sc1 C5 89.80(8) . . ?
C1 Sc1 C5 33.71(7) . . ?
N1 Sc1 C2 86.39(7) . . ?
C35 Sc1 C2 103.38(9) . . ?
C36 Sc1 C2 143.46(8) . . ?
C1 Sc1 C2 33.16(7) . . ?
C5 Sc1 C2 54.36(8) . . ?
N1 Sc1 C4 119.51(6) . . ?
C35 Sc1 C4 115.21(9) . . ?
C36 Sc1 C4 94.55(8) . . ?
C1 Sc1 C4 52.76(7) . . ?
C5 Sc1 C4 31.16(7) . . ?
C2 Sc1 C4 51.68(8) . . ?
N1 Sc1 C3 116.08(7) . . ?
C35 Sc1 C3 95.43(9) . . ?
C36 Sc1 C3 122.78(8) . . ?
C1 Sc1 C3 52.05(7) . . ?
C5 Sc1 C3 51.54(7) . . ?
C2 Sc1 C3 30.56(7) . . ?
C4 Sc1 C3 30.13(7) . . ?
N1 Sc1 P1 31.94(5) . . ?
C35 Sc1 P1 136.65(8) . . ?
C36 Sc1 P1 110.39(6) . . ?
C1 Sc1 P1 36.67(5) . . ?
C5 Sc1 P1 60.67(5) . . ?
C2 Sc1 P1 61.23(5) . . ?
C4 Sc1 P1 87.69(5) . . ?
C3 Sc1 P1 87.43(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C43 109.7(6) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 106.1(7) . . ?
C46 C45 H45A 110.5 . . ?
C44 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 96.8(6) . . ?
C45 C46 H46A 112.4 . . ?
C47 C46 H46A 112.4 . . ?
C45 C46 H46B 112.4 . . ?
C47 C46 H46B 112.4 . . ?
H46A C46 H46B 110.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag









































































































































































































































































































C5 C1 C2 C3 -1.4(2) . . . . ?
P1 C1 C2 C3 -153.22(17) . . . . ?
Sc1 C1 C2 C3 -73.09(16) . . . . ?
C5 C1 C2 Sc1 71.73(14) . . . . ?
P1 C1 C2 Sc1 -80.13(15) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
Sc1 C2 C3 C4 -62.53(16) . . . . ?
C1 C2 C3 C6 -164.2(3) . . . . ?
Sc1 C2 C3 C6 131.7(3) . . . . ?
C1 C2 C3 Sc1 64.19(14) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C6 C3 C4 C5 168.44(19) . . . . ?
Sc1 C3 C4 C5 -60.40(15) . . . . ?
C2 C3 C4 C8 -172.92(19) . . . . ?
C6 C3 C4 C8 -3.1(3) . . . . ?
Sc1 C3 C4 C8 128.02(17) . . . . ?
C2 C3 C4 Sc1 59.06(16) . . . . ?
C6 C3 C4 Sc1 -131.17(18) . . . . ?
C3 C4 C5 C1 0.5(2) . . . . ?
C8 C4 C5 C1 168.7(3) . . . . ?
Sc1 C4 C5 C1 -65.33(14) . . . . ?
C3 C4 C5 Sc1 65.80(16) . . . . ?
C8 C4 C5 Sc1 -126.0(3) . . . . ?
C2 C1 C5 C4 0.5(2) . . . . ?
P1 C1 C5 C4 153.55(16) . . . . ?
Sc1 C1 C5 C4 73.39(15) . . . . ?
C2 C1 C5 Sc1 -72.84(15) . . . . ?
P1 C1 C5 Sc1 80.16(14) . . . . ?
C2 C3 C6 C9 -58.0(4) . . . . ?
C4 C3 C6 C9 136.4(2) . . . . ?
Sc1 C3 C6 C9 48.5(3) . . . . ?
C2 C3 C6 C10 63.6(4) . . . . ?
C4 C3 C6 C10 -102.0(3) . . . . ?
Sc1 C3 C6 C10 170.1(2) . . . . ?
C2 C3 C6 C7 -178.6(3) . . . . ?
C4 C3 C6 C7 15.8(3) . . . . ?
Sc1 C3 C6 C7 -72.1(3) . . . . ?
C3 C6 C7 C8 -22.8(3) . . . . ?
C9 C6 C7 C8 -145.2(2) . . . . ?
C10 C6 C7 C8 92.3(3) . . . . ?
C3 C4 C8 C12 108.5(2) . . . . ?
C5 C4 C8 C12 -59.4(4) . . . . ?
Sc1 C4 C8 C12 -161.24(19) . . . . ?
C3 C4 C8 C11 -129.4(2) . . . . ?
C5 C4 C8 C11 62.7(4) . . . . ?
Sc1 C4 C8 C11 -39.1(3) . . . . ?
C3 C4 C8 C7 -11.0(2) . . . . ?
C5 C4 C8 C7 -179.0(3) . . . . ?
Sc1 C4 C8 C7 79.2(2) . . . . ?
C6 C7 C8 C4 21.2(3) . . . . ?
C6 C7 C8 C12 -96.4(3) . . . . ?
C6 C7 C8 C11 141.9(2) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
P1 C13 C14 C15 -178.3(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
P1 C13 C18 C17 178.5(2) . . . . ?
C24 C19 C20 C21 -1.8(4) . . . . ?
P1 C19 C20 C21 -173.79(19) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
P1 C19 C24 C23 173.43(19) . . . . ?
N1 C25 C26 C29 175.8(2) . . . . ?
C28 C25 C26 C29 -59.0(3) . . . . ?
C27 C25 C26 C29 58.0(3) . . . . ?
N1 C25 C27 C30 -176.42(19) . . . . ?
C26 C25 C27 C30 -58.1(3) . . . . ?
C28 C25 C27 C30 59.1(3) . . . . ?
N1 C25 C28 C31 -179.40(19) . . . . ?
C26 C25 C28 C31 58.6(3) . . . . ?
C27 C25 C28 C31 -58.7(3) . . . . ?
C25 C26 C29 C32 -59.1(3) . . . . ?
C25 C26 C29 C34 59.9(3) . . . . ?
C25 C27 C30 C32 59.5(3) . . . . ?
C25 C27 C30 C33 -60.3(3) . . . . ?
C25 C28 C31 C33 60.5(3) . . . . ?
C25 C28 C31 C34 -60.3(3) . . . . ?
C33 C30 C32 C29 59.3(3) . . . . ?
C27 C30 C32 C29 -59.7(3) . . . . ?
C34 C29 C32 C30 -59.3(3) . . . . ?
C26 C29 C32 C30 59.3(3) . . . . ?
C34 C31 C33 C30 59.4(3) . . . . ?
C28 C31 C33 C30 -61.0(3) . . . . ?
C32 C30 C33 C31 -59.0(3) . . . . ?
C27 C30 C33 C31 60.5(3) . . . . ?
C33 C31 C34 C29 -59.8(3) . . . . ?
C28 C31 C34 C29 60.6(3) . . . . ?
C32 C29 C34 C31 59.2(3) . . . . ?
C26 C29 C34 C31 -59.8(3) . . . . ?
C26 C25 N1 P1 106.8(2) . . . . ?
C28 C25 N1 P1 -14.7(3) . . . . ?
C27 C25 N1 P1 -135.35(18) . . . . ?
C26 C25 N1 Sc1 -75.3(2) . . . . ?
C28 C25 N1 Sc1 163.14(16) . . . . ?
C27 C25 N1 Sc1 42.5(3) . . . . ?
Sc1 C35 Si1 C39 -104.8(2) . . . . ?
Sc1 C35 Si1 C37 15.9(3) . . . . ?
Sc1 C35 Si1 C38 135.9(2) . . . . ?
Sc1 C36 Si2 C40 62.1(2) . . . . ?
Sc1 C36 Si2 C41 -58.58(19) . . . . ?
Sc1 C36 Si2 C42 -178.25(19) . . . . ?
C25 N1 P1 C1 -172.25(19) . . . . ?
Sc1 N1 P1 C1 9.43(11) . . . . ?
C25 N1 P1 C19 76.2(2) . . . . ?
Sc1 N1 P1 C19 -102.17(10) . . . . ?
C25 N1 P1 C13 -53.0(2) . . . . ?
Sc1 N1 P1 C13 128.71(10) . . . . ?
C25 N1 P1 Sc1 178.3(2) . . . . ?
C2 C1 P1 N1 66.4(2) . . . . ?
C5 C1 P1 N1 -82.04(18) . . . . ?
Sc1 C1 P1 N1 -8.42(10) . . . . ?
C2 C1 P1 C19 -172.81(18) . . . . ?
C5 C1 P1 C19 38.72(19) . . . . ?
Sc1 C1 P1 C19 112.34(9) . . . . ?
C2 C1 P1 C13 -56.2(2) . . . . ?
C5 C1 P1 C13 155.34(17) . . . . ?
Sc1 C1 P1 C13 -131.04(9) . . . . ?
C2 C1 P1 Sc1 74.85(17) . . . . ?
C5 C1 P1 Sc1 -73.62(16) . . . . ?
C24 C19 P1 N1 6.0(2) . . . . ?
C20 C19 P1 N1 177.98(18) . . . . ?
C24 C19 P1 C1 -103.81(19) . . . . ?
C20 C19 P1 C1 68.1(2) . . . . ?
C24 C19 P1 C13 138.27(19) . . . . ?
C20 C19 P1 C13 -49.8(2) . . . . ?
C24 C19 P1 Sc1 -46.5(2) . . . . ?
C20 C19 P1 Sc1 125.39(18) . . . . ?
C18 C13 P1 N1 126.1(2) . . . . ?
C14 C13 P1 N1 -53.4(2) . . . . ?
C18 C13 P1 C1 -120.1(2) . . . . ?
C14 C13 P1 C1 60.4(2) . . . . ?
C18 C13 P1 C19 -6.6(3) . . . . ?
C14 C13 P1 C19 173.95(19) . . . . ?
C18 C13 P1 Sc1 179.54(17) . . . . ?
C14 C13 P1 Sc1 0.1(3) . . . . ?
C25 N1 Sc1 C35 42.8(2) . . . . ?
P1 N1 Sc1 C35 -138.98(10) . . . . ?
C25 N1 Sc1 C36 -69.91(19) . . . . ?
P1 N1 Sc1 C36 108.33(10) . . . . ?
C25 N1 Sc1 C1 174.5(2) . . . . ?
P1 N1 Sc1 C1 -7.28(9) . . . . ?
C25 N1 Sc1 C5 -159.88(19) . . . . ?
P1 N1 Sc1 C5 18.35(10) . . . . ?
C25 N1 Sc1 C2 145.90(19) . . . . ?
P1 N1 Sc1 C2 -35.87(10) . . . . ?
C25 N1 Sc1 C4 -172.66(17) . . . . ?
P1 N1 Sc1 C4 5.58(12) . . . . ?
C25 N1 Sc1 C3 153.39(18) . . . . ?
P1 N1 Sc1 C3 -28.38(12) . . . . ?
C25 N1 Sc1 P1 -178.2(2) . . . . ?
Si1 C35 Sc1 N1 37.6(2) . . . . ?
Si1 C35 Sc1 C36 149.5(2) . . . . ?
Si1 C35 Sc1 C1 -46.8(3) . . . . ?
Si1 C35 Sc1 C5 -99.3(2) . . . . ?
Si1 C35 Sc1 C2 -54.8(2) . . . . ?
Si1 C35 Sc1 C4 -108.5(2) . . . . ?
Si1 C35 Sc1 C3 -84.7(2) . . . . ?
Si1 C35 Sc1 P1 7.2(3) . . . . ?
Si2 C36 Sc1 N1 118.30(15) . . . . ?
Si2 C36 Sc1 C35 -2.64(18) . . . . ?
Si2 C36 Sc1 C1 -169.81(13) . . . . ?
Si2 C36 Sc1 C5 -150.90(15) . . . . ?
Si2 C36 Sc1 C2 -140.46(13) . . . . ?
Si2 C36 Sc1 C4 -120.08(15) . . . . ?
Si2 C36 Sc1 C3 -108.80(15) . . . . ?
Si2 C36 Sc1 P1 150.70(13) . . . . ?
C2 C1 Sc1 N1 -119.18(15) . . . . ?
C5 C1 Sc1 N1 128.81(14) . . . . ?
P1 C1 Sc1 N1 6.44(8) . . . . ?
C2 C1 Sc1 C35 -14.2(2) . . . . ?
C5 C1 Sc1 C35 -126.26(17) . . . . ?
P1 C1 Sc1 C35 111.38(14) . . . . ?
C2 C1 Sc1 C36 147.75(14) . . . . ?
C5 C1 Sc1 C36 35.74(16) . . . . ?
P1 C1 Sc1 C36 -86.63(11) . . . . ?
C2 C1 Sc1 C5 112.01(19) . . . . ?
P1 C1 Sc1 C5 -122.36(17) . . . . ?
C5 C1 Sc1 C2 -112.01(19) . . . . ?
P1 C1 Sc1 C2 125.62(17) . . . . ?
C2 C1 Sc1 C4 74.90(14) . . . . ?
C5 C1 Sc1 C4 -37.12(13) . . . . ?
P1 C1 Sc1 C4 -159.48(13) . . . . ?
C2 C1 Sc1 C3 36.61(13) . . . . ?
C5 C1 Sc1 C3 -75.40(14) . . . . ?
P1 C1 Sc1 C3 162.24(14) . . . . ?
C2 C1 Sc1 P1 -125.62(17) . . . . ?
C5 C1 Sc1 P1 122.36(17) . . . . ?
C4 C5 Sc1 N1 -158.17(14) . . . . ?
C1 C5 Sc1 N1 -46.36(13) . . . . ?
C4 C5 Sc1 C35 -16.2(2) . . . . ?
C1 C5 Sc1 C35 95.65(19) . . . . ?
C4 C5 Sc1 C36 99.17(15) . . . . ?
C1 C5 Sc1 C36 -149.03(14) . . . . ?
C4 C5 Sc1 C1 -111.8(2) . . . . ?
C4 C5 Sc1 C2 -73.20(15) . . . . ?
C1 C5 Sc1 C2 38.60(12) . . . . ?
C1 C5 Sc1 C4 111.8(2) . . . . ?
C4 C5 Sc1 C3 -34.79(13) . . . . ?
C1 C5 Sc1 C3 77.01(14) . . . . ?
C4 C5 Sc1 P1 -147.16(16) . . . . ?
C1 C5 Sc1 P1 -35.35(11) . . . . ?
C3 C2 Sc1 N1 166.70(14) . . . . ?
C1 C2 Sc1 N1 54.33(14) . . . . ?
C3 C2 Sc1 C35 -77.78(16) . . . . ?
C1 C2 Sc1 C35 169.85(15) . . . . ?
C3 C2 Sc1 C36 60.20(19) . . . . ?
C1 C2 Sc1 C36 -52.16(19) . . . . ?
C3 C2 Sc1 C1 112.4(2) . . . . ?
C3 C2 Sc1 C5 73.09(15) . . . . ?
C1 C2 Sc1 C5 -39.28(13) . . . . ?
C3 C2 Sc1 C4 33.94(13) . . . . ?
C1 C2 Sc1 C4 -78.43(15) . . . . ?
C1 C2 Sc1 C3 -112.4(2) . . . . ?
C3 C2 Sc1 P1 145.99(15) . . . . ?
C1 C2 Sc1 P1 33.62(11) . . . . ?
C3 C4 Sc1 N1 -91.79(13) . . . . ?
C5 C4 Sc1 N1 25.29(17) . . . . ?
C8 C4 Sc1 N1 160.8(2) . . . . ?
C3 C4 Sc1 C35 52.91(15) . . . . ?
C5 C4 Sc1 C35 170.00(15) . . . . ?
C8 C4 Sc1 C35 -54.5(2) . . . . ?
C3 C4 Sc1 C36 160.88(13) . . . . ?
C5 C4 Sc1 C36 -82.03(15) . . . . ?
C8 C4 Sc1 C36 53.5(2) . . . . ?
C3 C4 Sc1 C1 -76.75(14) . . . . ?
C5 C4 Sc1 C1 40.34(14) . . . . ?
C8 C4 Sc1 C1 175.8(3) . . . . ?
C3 C4 Sc1 C5 -117.1(2) . . . . ?
C8 C4 Sc1 C5 135.5(3) . . . . ?
C3 C4 Sc1 C2 -34.45(12) . . . . ?
C5 C4 Sc1 C2 82.64(15) . . . . ?
C8 C4 Sc1 C2 -141.9(3) . . . . ?
C5 C4 Sc1 C3 117.1(2) . . . . ?
C8 C4 Sc1 C3 -107.4(3) . . . . ?
C3 C4 Sc1 P1 -88.85(12) . . . . ?
C5 C4 Sc1 P1 28.24(14) . . . . ?
C8 C4 Sc1 P1 163.7(2) . . . . ?
C2 C3 Sc1 N1 -14.82(16) . . . . ?
C4 C3 Sc1 N1 104.42(13) . . . . ?
C6 C3 Sc1 N1 -150.8(2) . . . . ?
C2 C3 Sc1 C35 107.23(15) . . . . ?
C4 C3 Sc1 C35 -133.53(14) . . . . ?
C6 C3 Sc1 C35 -28.7(2) . . . . ?
C2 C3 Sc1 C36 -142.09(14) . . . . ?
C4 C3 Sc1 C36 -22.85(15) . . . . ?
C6 C3 Sc1 C36 82.0(3) . . . . ?
C2 C3 Sc1 C1 -39.90(14) . . . . ?
C4 C3 Sc1 C1 79.33(14) . . . . ?
C6 C3 Sc1 C1 -175.9(3) . . . . ?
C2 C3 Sc1 C5 -83.20(15) . . . . ?
C4 C3 Sc1 C5 36.03(12) . . . . ?
C6 C3 Sc1 C5 140.8(3) . . . . ?
C4 C3 Sc1 C2 119.23(19) . . . . ?
C6 C3 Sc1 C2 -136.0(3) . . . . ?
C2 C3 Sc1 C4 -119.23(19) . . . . ?
C6 C3 Sc1 C4 104.8(3) . . . . ?
C2 C3 Sc1 P1 -29.39(13) . . . . ?
C4 C3 Sc1 P1 89.84(12) . . . . ?
C6 C3 Sc1 P1 -165.4(2) . . . . ?
C1 P1 Sc1 N1 -168.64(14) . . . . ?
C19 P1 Sc1 N1 102.41(13) . . . . ?
C13 P1 Sc1 N1 -84.02(14) . . . . ?
N1 P1 Sc1 C35 59.52(15) . . . . ?
C1 P1 Sc1 C35 -109.11(15) . . . . ?
C19 P1 Sc1 C35 161.94(14) . . . . ?
C13 P1 Sc1 C35 -24.50(16) . . . . ?
N1 P1 Sc1 C36 -81.14(11) . . . . ?
C1 P1 Sc1 C36 110.22(11) . . . . ?
C19 P1 Sc1 C36 21.27(11) . . . . ?
C13 P1 Sc1 C36 -165.17(12) . . . . ?
N1 P1 Sc1 C1 168.64(14) . . . . ?
C19 P1 Sc1 C1 -88.95(12) . . . . ?
C13 P1 Sc1 C1 84.61(14) . . . . ?
N1 P1 Sc1 C5 -158.83(12) . . . . ?
C1 P1 Sc1 C5 32.53(11) . . . . ?
C19 P1 Sc1 C5 -56.42(10) . . . . ?
C13 P1 Sc1 C5 117.14(13) . . . . ?
N1 P1 Sc1 C2 138.16(12) . . . . ?
C1 P1 Sc1 C2 -30.48(11) . . . . ?
C19 P1 Sc1 C2 -119.43(10) . . . . ?
C13 P1 Sc1 C2 54.14(12) . . . . ?
N1 P1 Sc1 C4 -175.14(11) . . . . ?
C1 P1 Sc1 C4 16.22(11) . . . . ?
C19 P1 Sc1 C4 -72.73(10) . . . . ?
C13 P1 Sc1 C4 100.83(12) . . . . ?
N1 P1 Sc1 C3 154.70(11) . . . . ?
C1 P1 Sc1 C3 -13.93(11) . . . . ?
C19 P1 Sc1 C3 -102.88(10) . . . . ?
C13 P1 Sc1 C3 70.68(12) . . . . ?
C43 C44 C45 C46 -170.6(7) . . . . ?
C44 C45 C46 C47 -164.3(7) . . . . ?



_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.449

_refine_diff_density_min         -0.402

_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 817340'
#######################################################################
#
#                 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_apc_tm
#TrackingRef 'web_deposit_cif_file_3_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C48 H69 Lu1 N1 P1 Si2'

_chemical_formula_sum            'C48 H69 Lu N P Si2'

_chemical_formula_weight         922.16



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Lu Lu -0.4720 5.8584 '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                   10.8236(8)

_cell_length_b                   12.8149(9)

_cell_length_c                   17.0962(13)

_cell_angle_alpha                93.599(9)

_cell_angle_beta                 103.167(8)

_cell_angle_gamma                91.998(8)

_cell_volume                     2301.5(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    7898

_cell_measurement_theta_min      2

_cell_measurement_theta_max      26



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.18

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.331

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             956

_exptl_absorpt_coefficient_mu    2.263

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6678

_exptl_absorpt_correction_T_max  0.7102

_exptl_absorpt_process_details   
;

?

;



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      193(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  ?

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            20973

_diffrn_reflns_av_R_equivalents  0.0380

_diffrn_reflns_av_sigmaI/netI    0.0410

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         2.08

_diffrn_reflns_theta_max         25.00

_reflns_number_total             7644

_reflns_number_gt                6715

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (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)+(0.0114P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   ?

_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7644

_refine_ls_number_parameters     478

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0233

_refine_ls_R_factor_gt           0.0177

_refine_ls_wR_factor_ref         0.0356

_refine_ls_wR_factor_gt          0.0351

_refine_ls_goodness_of_fit_ref   0.909

_refine_ls_restrained_S_all      0.909

_refine_ls_shift/su_max          0.004

_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 0.2518(2) 0.12544(16) 0.62762(13) 0.0244(5) Uani 1 1 d . . .
C2 C 0.2938(3) 0.20042(17) 0.57903(13) 0.0265(6) Uani 1 1 d . . .
H2 H 0.3787 0.2151 0.5751 0.032 Uiso 1 1 calc R . .
C3 C 0.1850(3) 0.24770(16) 0.53862(13) 0.0259(6) Uani 1 1 d . . .
C4 C 0.1475(3) 0.31691(18) 0.46924(13) 0.0314(6) Uani 1 1 d . . .
C5 C 0.0070(3) 0.33198(19) 0.46934(15) 0.0351(6) Uani 1 1 d . . .
H5A H -0.0434 0.3326 0.4133 0.042 Uiso 1 1 calc R . .
H5B H -0.0011 0.4000 0.4981 0.042 Uiso 1 1 calc R . .
C6 C -0.0452(3) 0.24109(18) 0.51175(14) 0.0323(6) Uani 1 1 d . . .
C7 C 0.0791(3) 0.20593(17) 0.56187(13) 0.0255(6) Uani 1 1 d . . .
C8 C 0.1181(3) 0.12982(16) 0.61694(13) 0.0258(6) Uani 1 1 d . . .
H8 H 0.0652 0.0892 0.6421 0.031 Uiso 1 1 calc R . .
C9 C 0.1638(3) 0.2590(2) 0.39124(14) 0.0461(8) Uani 1 1 d . . .
H9A H 0.1395 0.3039 0.3465 0.069 Uiso 1 1 calc R . .
H9B H 0.1095 0.1945 0.3803 0.069 Uiso 1 1 calc R . .
H9C H 0.2528 0.2416 0.3971 0.069 Uiso 1 1 calc R . .
C10 C 0.2245(3) 0.42113(19) 0.48109(16) 0.0390(7) Uani 1 1 d . . .
H10A H 0.2142 0.4598 0.5303 0.059 Uiso 1 1 calc R . .
H10B H 0.1942 0.4625 0.4348 0.059 Uiso 1 1 calc R . .
H10C H 0.3145 0.4081 0.4857 0.059 Uiso 1 1 calc R . .
C11 C -0.1108(3) 0.1518(2) 0.45230(17) 0.0528(9) Uani 1 1 d . . .
H11A H -0.0519 0.1257 0.4207 0.079 Uiso 1 1 calc R . .
H11B H -0.1857 0.1772 0.4161 0.079 Uiso 1 1 calc R . .
H11C H -0.1371 0.0951 0.4818 0.079 Uiso 1 1 calc R . .
C12 C -0.1375(3) 0.2814(2) 0.56004(17) 0.0430(7) Uani 1 1 d . . .
H12A H -0.2146 0.3022 0.5232 0.064 Uiso 1 1 calc R . .
H12B H -0.0978 0.3420 0.5959 0.064 Uiso 1 1 calc R . .
H12C H -0.1598 0.2260 0.5921 0.064 Uiso 1 1 calc R . .
C13 C 0.4395(2) 0.20892(16) 0.86123(12) 0.0210(5) Uani 1 1 d . . .
C14 C 0.5149(2) 0.11583(18) 0.89497(13) 0.0278(6) Uani 1 1 d . . .
H14A H 0.4563 0.0538 0.8916 0.033 Uiso 1 1 calc R . .
H14B H 0.5773 0.0984 0.8625 0.033 Uiso 1 1 calc R . .
C15 C 0.5843(3) 0.14329(19) 0.98286(14) 0.0327(6) Uani 1 1 d . . .
H15 H 0.6341 0.0826 1.0039 0.039 Uiso 1 1 calc R . .
C16 C 0.4872(3) 0.1654(2) 1.03255(14) 0.0350(6) Uani 1 1 d . . .
H16A H 0.5309 0.1815 1.0897 0.042 Uiso 1 1 calc R . .
H16B H 0.4293 0.1029 1.0291 0.042 Uiso 1 1 calc R . .
C17 C 0.4114(3) 0.2579(2) 1.00095(14) 0.0326(6) Uani 1 1 d . . .
H17 H 0.3472 0.2727 1.0335 0.039 Uiso 1 1 calc R . .
C18 C 0.5016(3) 0.3542(2) 1.00695(15) 0.0378(7) Uani 1 1 d . . .
H18A H 0.4526 0.4148 0.9869 0.045 Uiso 1 1 calc R . .
H18B H 0.5456 0.3719 1.0639 0.045 Uiso 1 1 calc R . .
C19 C 0.5986(3) 0.33189(19) 0.95729(14) 0.0325(6) Uani 1 1 d . . .
H19 H 0.6573 0.3950 0.9611 0.039 Uiso 1 1 calc R . .
C20 C 0.5301(3) 0.30526(17) 0.86946(13) 0.0271(6) Uani 1 1 d . . .
H20A H 0.5934 0.2917 0.8369 0.033 Uiso 1 1 calc R . .
H20B H 0.4816 0.3656 0.8485 0.033 Uiso 1 1 calc R . .
C21 C 0.3439(2) 0.23191(19) 0.91254(13) 0.0269(5) Uani 1 1 d . . .
H21A H 0.2845 0.1702 0.9083 0.032 Uiso 1 1 calc R . .
H21B H 0.2937 0.2917 0.8920 0.032 Uiso 1 1 calc R . .
C22 C 0.6749(3) 0.2390(2) 0.98835(15) 0.0360(6) Uani 1 1 d . . .
H22A H 0.7213 0.2556 1.0450 0.043 Uiso 1 1 calc R . .
H22B H 0.7378 0.2241 0.9557 0.043 Uiso 1 1 calc R . .
C23 C 0.2908(2) -0.02627(16) 0.74955(13) 0.0248(5) Uani 1 1 d . . .
C24 C 0.3364(3) -0.12575(17) 0.74404(14) 0.0318(6) Uani 1 1 d . . .
H24 H 0.4114 -0.1359 0.7250 0.038 Uiso 1 1 calc R . .
C25 C 0.2722(3) -0.21027(19) 0.76637(16) 0.0413(7) Uani 1 1 d . . .
H25 H 0.3025 -0.2785 0.7617 0.050 Uiso 1 1 calc R . .
C26 C 0.1653(3) -0.1959(2) 0.79507(16) 0.0448(8) Uani 1 1 d . . .
H26 H 0.1213 -0.2544 0.8096 0.054 Uiso 1 1 calc R . .
C27 C 0.1213(3) -0.0970(2) 0.80303(16) 0.0427(7) Uani 1 1 d . . .
H27 H 0.0482 -0.0870 0.8241 0.051 Uiso 1 1 calc R . .
C28 C 0.1843(3) -0.01249(19) 0.78013(15) 0.0340(6) Uani 1 1 d . . .
H28 H 0.1541 0.0557 0.7855 0.041 Uiso 1 1 calc R . .
C29 C 0.4993(3) 0.05311(18) 0.68136(14) 0.0296(6) Uani 1 1 d . . .
C30 C 0.6149(3) 0.1064(2) 0.71116(17) 0.0397(7) Uani 1 1 d . . .
H30 H 0.6227 0.1606 0.7528 0.048 Uiso 1 1 calc R . .
C31 C 0.7196(3) 0.0821(3) 0.6813(2) 0.0548(9) Uani 1 1 d . . .
H31 H 0.7990 0.1190 0.7027 0.066 Uiso 1 1 calc R . .
C32 C 0.7087(4) 0.0050(3) 0.6209(2) 0.0612(11) Uani 1 1 d . . .
H32 H 0.7808 -0.0121 0.6006 0.073 Uiso 1 1 calc R . .
C33 C 0.5943(4) -0.0477(3) 0.58949(19) 0.0588(10) Uani 1 1 d . . .
H33 H 0.5875 -0.1009 0.5472 0.071 Uiso 1 1 calc R . .
C34 C 0.4881(3) -0.0243(2) 0.61870(16) 0.0436(7) Uani 1 1 d . . .
H34 H 0.4087 -0.0606 0.5962 0.052 Uiso 1 1 calc R . .
C35 C 0.3147(2) 0.47066(17) 0.70673(15) 0.0280(5) Uani 1 1 d . . .
H35A H 0.2501 0.5062 0.6682 0.034 Uiso 1 1 calc R . .
H35B H 0.3126 0.5018 0.7609 0.034 Uiso 1 1 calc R . .
C36 C 0.5762(3) 0.5738(2) 0.78524(18) 0.0505(8) Uani 1 1 d . . .
H36A H 0.6571 0.5978 0.7743 0.076 Uiso 1 1 calc R . .
H36B H 0.5913 0.5198 0.8240 0.076 Uiso 1 1 calc R . .
H36C H 0.5370 0.6330 0.8076 0.076 Uiso 1 1 calc R . .
C37 C 0.4517(3) 0.6237(2) 0.61723(18) 0.0477(8) Uani 1 1 d . . .
H37A H 0.5359 0.6454 0.6100 0.072 Uiso 1 1 calc R . .
H37B H 0.4131 0.6839 0.6387 0.072 Uiso 1 1 calc R . .
H37C H 0.3977 0.5970 0.5652 0.072 Uiso 1 1 calc R . .
C38 C 0.5563(3) 0.4130(2) 0.64825(18) 0.0445(7) Uani 1 1 d . . .
H38A H 0.6367 0.4431 0.6404 0.067 Uiso 1 1 calc R . .
H38B H 0.5048 0.3828 0.5965 0.067 Uiso 1 1 calc R . .
H38C H 0.5736 0.3581 0.6862 0.067 Uiso 1 1 calc R . .
C39 C 0.0648(2) 0.30170(18) 0.76970(14) 0.0268(5) Uani 1 1 d . . .
H39A H -0.0121 0.2727 0.7301 0.032 Uiso 1 1 calc R . .
H39B H 0.0845 0.2506 0.8113 0.032 Uiso 1 1 calc R . .
C40 C 0.1464(3) 0.4783(2) 0.90380(16) 0.0466(8) Uani 1 1 d . . .
H40A H 0.1166 0.5410 0.9281 0.070 Uiso 1 1 calc R . .
H40B H 0.2208 0.4974 0.8831 0.070 Uiso 1 1 calc R . .
H40C H 0.1697 0.4275 0.9446 0.070 Uiso 1 1 calc R . .
C41 C -0.0267(3) 0.5198(2) 0.74479(17) 0.0445(8) Uani 1 1 d . . .
H41A H 0.0462 0.5371 0.7220 0.067 Uiso 1 1 calc R . .
H41B H -0.0509 0.5830 0.7718 0.067 Uiso 1 1 calc R . .
H41C H -0.0983 0.4923 0.7015 0.067 Uiso 1 1 calc R . .
C42 C -0.1248(3) 0.3958(3) 0.8622(2) 0.0572(9) Uani 1 1 d . . .
H42A H -0.1448 0.4614 0.8881 0.086 Uiso 1 1 calc R . .
H42B H -0.1066 0.3434 0.9020 0.086 Uiso 1 1 calc R . .
H42C H -0.1976 0.3704 0.8188 0.086 Uiso 1 1 calc R . .
C43 C 0.1654(6) 0.2210(5) 0.1526(4) 0.104(2) Uani 1 1 d . . .
H43 H 0.1784 0.2697 0.1983 0.125 Uiso 1 1 calc R . .
C44 C 0.2124(5) 0.1291(6) 0.1600(3) 0.0957(16) Uani 1 1 d . . .
H44 H 0.2591 0.1117 0.2112 0.115 Uiso 1 1 calc R . .
C45 C 0.1968(5) 0.0605(4) 0.0986(4) 0.0897(16) Uani 1 1 d . . .
H45 H 0.2327 -0.0058 0.1058 0.108 Uiso 1 1 calc R . .
C46 C 0.1317(5) 0.0816(4) 0.0263(3) 0.0860(14) Uani 1 1 d . . .
H46 H 0.1209 0.0308 -0.0180 0.103 Uiso 1 1 calc R . .
C47 C 0.0801(4) 0.1771(5) 0.0158(3) 0.0971(18) Uani 1 1 d . . .
H47 H 0.0327 0.1939 -0.0354 0.116 Uiso 1 1 calc R . .
C48 C 0.0987(6) 0.2477(3) 0.0813(5) 0.110(2) Uani 1 1 d . . .
H48 H 0.0648 0.3150 0.0762 0.131 Uiso 1 1 calc R . .
N1 N 0.37152(18) 0.19136(13) 0.77513(10) 0.0208(4) Uani 1 1 d . . .
Si1 Si 0.46783(7) 0.51800(5) 0.68969(4) 0.03087(16) Uani 1 1 d . . .
Si2 Si 0.01723(7) 0.41894(5) 0.81927(4) 0.02788(15) Uani 1 1 d . . .
P1 P 0.35893(6) 0.08870(4) 0.71541(3) 0.02190(13) Uani 1 1 d . . .
Lu1 Lu 0.231091(11) 0.298262(8) 0.702260(6) 0.01933(3) 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






































































































































C1 C8 1.421(4) . ?
C1 C2 1.436(3) . ?
C1 P1 1.775(2) . ?
C1 Lu1 2.529(2) . ?
C2 C3 1.401(3) . ?
C2 Lu1 2.617(2) . ?
C2 H2 0.9500 . ?
C3 C7 1.396(4) . ?
C3 C4 1.515(3) . ?
C3 Lu1 2.759(2) . ?
C4 C10 1.527(4) . ?
C4 C9 1.533(3) . ?
C4 C5 1.540(4) . ?
C5 C6 1.565(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C12 1.518(4) . ?
C6 C7 1.520(3) . ?
C6 C11 1.521(4) . ?
C7 C8 1.407(3) . ?
C7 Lu1 2.753(2) . ?
C8 Lu1 2.625(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.487(3) . ?
C13 C21 1.526(3) . ?
C13 C20 1.528(3) . ?
C13 C14 1.537(3) . ?
C14 C15 1.532(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(4) . ?
C15 C22 1.528(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(4) . ?
C17 C21 1.532(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.517(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.526(3) . ?
C19 C20 1.527(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.382(4) . ?
C23 C24 1.388(3) . ?
C23 P1 1.812(2) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 C34 1.394(4) . ?
C29 P1 1.810(3) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 Si1 1.836(3) . ?
C35 Lu1 2.348(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 Si1 1.865(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si1 1.879(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si1 1.873(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Si2 1.826(2) . ?
C39 Lu1 2.349(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 Si2 1.868(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si2 1.869(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si2 1.870(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.301(7) . ?
C43 C48 1.339(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.303(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.326(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.366(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 P1 1.5959(19) . ?
N1 Lu1 2.2882(16) . ?
P1 Lu1 3.0610(6) . ?



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







































































































































































































































































































C8 C1 C2 108.44(19) . . ?
C8 C1 P1 125.71(17) . . ?
C2 C1 P1 119.5(2) . . ?
C8 C1 Lu1 77.78(13) . . ?
C2 C1 Lu1 77.23(12) . . ?
P1 C1 Lu1 88.88(9) . . ?
C3 C2 C1 106.6(2) . . ?
C3 C2 Lu1 80.55(14) . . ?
C1 C2 Lu1 70.43(12) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
Lu1 C2 H2 114.7 . . ?
C7 C3 C2 109.13(19) . . ?
C7 C3 C4 111.9(2) . . ?
C2 C3 C4 138.1(2) . . ?
C7 C3 Lu1 75.08(13) . . ?
C2 C3 Lu1 69.38(12) . . ?
C4 C3 Lu1 129.64(15) . . ?
C3 C4 C10 113.7(2) . . ?
C3 C4 C9 109.62(18) . . ?
C10 C4 C9 108.3(2) . . ?
C3 C4 C5 100.84(19) . . ?
C10 C4 C5 111.9(2) . . ?
C9 C4 C5 112.4(2) . . ?
C4 C5 C6 109.91(18) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C12 C6 C7 114.9(2) . . ?
C12 C6 C11 109.0(3) . . ?
C7 C6 C11 109.8(2) . . ?
C12 C6 C5 110.7(2) . . ?
C7 C6 C5 99.7(2) . . ?
C11 C6 C5 112.5(2) . . ?
C3 C7 C8 109.2(2) . . ?
C3 C7 C6 112.45(19) . . ?
C8 C7 C6 137.4(2) . . ?
C3 C7 Lu1 75.56(14) . . ?
C8 C7 Lu1 69.88(13) . . ?
C6 C7 Lu1 129.37(15) . . ?
C7 C8 C1 106.7(2) . . ?
C7 C8 Lu1 79.91(13) . . ?
C1 C8 Lu1 70.29(13) . . ?
C7 C8 H8 126.6 . . ?
C1 C8 H8 126.6 . . ?
Lu1 C8 H8 115.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C21 109.47(19) . . ?
N1 C13 C20 107.89(16) . . ?
C21 C13 C20 108.15(19) . . ?
N1 C13 C14 114.20(18) . . ?
C21 C13 C14 107.71(18) . . ?
C20 C13 C14 109.28(19) . . ?
C15 C14 C13 109.93(19) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C22 110.2(2) . . ?
C16 C15 C14 109.1(2) . . ?
C22 C15 C14 109.87(19) . . ?
C16 C15 H15 109.2 . . ?
C22 C15 H15 109.2 . . ?
C14 C15 H15 109.2 . . ?
C15 C16 C17 109.39(19) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 109.4(2) . . ?
C16 C17 C21 109.3(2) . . ?
C18 C17 C21 109.0(2) . . ?
C16 C17 H17 109.7 . . ?
C18 C17 H17 109.7 . . ?
C21 C17 H17 109.7 . . ?
C19 C18 C17 109.7(2) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C22 109.9(2) . . ?
C18 C19 C20 109.4(2) . . ?
C22 C19 C20 108.8(2) . . ?
C18 C19 H19 109.6 . . ?
C22 C19 H19 109.6 . . ?
C20 C19 H19 109.6 . . ?
C19 C20 C13 111.03(18) . . ?
C19 C20 H20A 109.4 . . ?
C13 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C13 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C13 C21 C17 111.0(2) . . ?
C13 C21 H21A 109.4 . . ?
C17 C21 H21A 109.4 . . ?
C13 C21 H21B 109.4 . . ?
C17 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C19 C22 C15 109.2(2) . . ?
C19 C22 H22A 109.8 . . ?
C15 C22 H22A 109.8 . . ?
C19 C22 H22B 109.8 . . ?
C15 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 P1 116.64(17) . . ?
C24 C23 P1 124.1(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.7(2) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 P1 121.6(2) . . ?
C34 C29 P1 119.2(2) . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
Si1 C35 Lu1 129.46(12) . . ?
Si1 C35 H35A 104.9 . . ?
Lu1 C35 H35A 104.9 . . ?
Si1 C35 H35B 104.9 . . ?
Lu1 C35 H35B 104.9 . . ?
H35A C35 H35B 105.8 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 Lu1 124.63(12) . . ?
Si2 C39 H39A 106.2 . . ?
Lu1 C39 H39A 106.2 . . ?
Si2 C39 H39B 106.2 . . ?
Lu1 C39 H39B 106.2 . . ?
H39A C39 H39B 106.4 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.7(5) . . ?
C44 C43 H43 119.6 . . ?
C48 C43 H43 119.6 . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 118.0(5) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C43 C48 C47 119.3(4) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C13 N1 P1 129.55(13) . . ?
C13 N1 Lu1 127.20(13) . . ?
P1 N1 Lu1 102.55(9) . . ?
C35 Si1 C36 111.35(13) . . ?
C35 Si1 C38 113.42(12) . . ?
C36 Si1 C38 106.00(15) . . ?
C35 Si1 C37 112.98(13) . . ?
C36 Si1 C37 106.57(14) . . ?
C38 Si1 C37 105.99(13) . . ?
C39 Si2 C40 112.59(13) . . ?
C39 Si2 C41 109.69(12) . . ?
C40 Si2 C41 107.79(14) . . ?
C39 Si2 C42 113.68(14) . . ?
C40 Si2 C42 106.58(16) . . ?
C41 Si2 C42 106.14(14) . . ?
N1 P1 C1 102.44(9) . . ?
N1 P1 C29 117.04(12) . . ?
C1 P1 C29 104.53(11) . . ?
N1 P1 C23 114.57(10) . . ?
C1 P1 C23 108.42(11) . . ?
C29 P1 C23 108.83(11) . . ?
N1 P1 Lu1 46.86(6) . . ?
C1 P1 Lu1 55.68(7) . . ?
C29 P1 Lu1 127.54(7) . . ?
C23 P1 Lu1 123.28(8) . . ?
N1 Lu1 C35 112.76(8) . . ?
N1 Lu1 C39 103.35(7) . . ?
C35 Lu1 C39 107.67(8) . . ?
N1 Lu1 C1 65.98(7) . . ?
C35 Lu1 C1 136.23(8) . . ?
C39 Lu1 C1 115.22(8) . . ?
N1 Lu1 C2 83.51(6) . . ?
C35 Lu1 C2 105.17(8) . . ?
C39 Lu1 C2 140.32(9) . . ?
C1 Lu1 C2 32.34(7) . . ?
N1 Lu1 C8 87.78(7) . . ?
C35 Lu1 C8 149.12(8) . . ?
C39 Lu1 C8 88.38(9) . . ?
C1 Lu1 C8 31.94(8) . . ?
C2 Lu1 C8 52.47(8) . . ?
N1 Lu1 C7 115.40(6) . . ?
C35 Lu1 C7 120.30(7) . . ?
C39 Lu1 C7 93.45(8) . . ?
C1 Lu1 C7 50.66(7) . . ?
C2 Lu1 C7 50.16(8) . . ?
C8 Lu1 C7 30.21(6) . . ?
N1 Lu1 C3 112.60(6) . . ?
C35 Lu1 C3 99.43(8) . . ?
C39 Lu1 C3 121.21(8) . . ?
C1 Lu1 C3 50.72(6) . . ?
C2 Lu1 C3 30.07(7) . . ?
C8 Lu1 C3 50.14(7) . . ?
C7 Lu1 C3 29.35(8) . . ?
N1 Lu1 P1 30.59(5) . . ?
C35 Lu1 P1 131.61(6) . . ?
C39 Lu1 P1 111.18(5) . . ?
C1 Lu1 P1 35.44(5) . . ?
C2 Lu1 P1 57.98(4) . . ?
C8 Lu1 P1 59.55(5) . . ?
C7 Lu1 P1 85.12(5) . . ?
C3 Lu1 P1 84.22(4) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag













































































































































































































































































































C8 C1 C2 C3 -1.0(3) . . . . ?
P1 C1 C2 C3 -154.60(17) . . . . ?
Lu1 C1 C2 C3 -73.30(16) . . . . ?
C8 C1 C2 Lu1 72.28(16) . . . . ?
P1 C1 C2 Lu1 -81.30(14) . . . . ?
C1 C2 C3 C7 1.1(3) . . . . ?
Lu1 C2 C3 C7 -65.06(17) . . . . ?
C1 C2 C3 C4 -166.8(3) . . . . ?
Lu1 C2 C3 C4 127.0(3) . . . . ?
C1 C2 C3 Lu1 66.19(15) . . . . ?
C7 C3 C4 C10 133.6(2) . . . . ?
C2 C3 C4 C10 -58.6(4) . . . . ?
Lu1 C3 C4 C10 45.2(3) . . . . ?
C7 C3 C4 C9 -105.0(3) . . . . ?
C2 C3 C4 C9 62.8(4) . . . . ?
Lu1 C3 C4 C9 166.6(2) . . . . ?
C7 C3 C4 C5 13.7(3) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
Lu1 C3 C4 C5 -74.7(3) . . . . ?
C3 C4 C5 C6 -22.2(3) . . . . ?
C10 C4 C5 C6 -143.4(2) . . . . ?
C9 C4 C5 C6 94.5(2) . . . . ?
C4 C5 C6 C12 143.4(2) . . . . ?
C4 C5 C6 C7 21.9(3) . . . . ?
C4 C5 C6 C11 -94.4(3) . . . . ?
C2 C3 C7 C8 -0.8(3) . . . . ?
C4 C3 C7 C8 170.55(19) . . . . ?
Lu1 C3 C7 C8 -62.25(16) . . . . ?
C2 C3 C7 C6 -171.5(2) . . . . ?
C4 C3 C7 C6 -0.2(3) . . . . ?
Lu1 C3 C7 C6 127.04(18) . . . . ?
C2 C3 C7 Lu1 61.43(16) . . . . ?
C4 C3 C7 Lu1 -127.19(17) . . . . ?
C12 C6 C7 C3 -131.6(2) . . . . ?
C11 C6 C7 C3 105.1(3) . . . . ?
C5 C6 C7 C3 -13.2(3) . . . . ?
C12 C6 C7 C8 61.5(4) . . . . ?
C11 C6 C7 C8 -61.9(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C12 C6 C7 Lu1 -42.1(3) . . . . ?
C11 C6 C7 Lu1 -165.47(19) . . . . ?
C5 C6 C7 Lu1 76.2(2) . . . . ?
C3 C7 C8 C1 0.2(3) . . . . ?
C6 C7 C8 C1 167.4(3) . . . . ?
Lu1 C7 C8 C1 -65.73(15) . . . . ?
C3 C7 C8 Lu1 65.89(17) . . . . ?
C6 C7 C8 Lu1 -126.8(3) . . . . ?
C2 C1 C8 C7 0.5(3) . . . . ?
P1 C1 C8 C7 152.04(17) . . . . ?
Lu1 C1 C8 C7 72.44(16) . . . . ?
C2 C1 C8 Lu1 -71.90(15) . . . . ?
P1 C1 C8 Lu1 79.61(16) . . . . ?
N1 C13 C14 C15 178.3(2) . . . . ?
C21 C13 C14 C15 -59.9(3) . . . . ?
C20 C13 C14 C15 57.3(3) . . . . ?
C13 C14 C15 C16 61.6(3) . . . . ?
C13 C14 C15 C22 -59.3(3) . . . . ?
C22 C15 C16 C17 59.9(3) . . . . ?
C14 C15 C16 C17 -60.9(3) . . . . ?
C15 C16 C17 C18 -59.7(3) . . . . ?
C15 C16 C17 C21 59.6(3) . . . . ?
C16 C17 C18 C19 59.9(3) . . . . ?
C21 C17 C18 C19 -59.6(3) . . . . ?
C17 C18 C19 C22 -59.7(3) . . . . ?
C17 C18 C19 C20 59.7(2) . . . . ?
C18 C19 C20 C13 -59.9(3) . . . . ?
C22 C19 C20 C13 60.1(3) . . . . ?
N1 C13 C20 C19 177.01(19) . . . . ?
C21 C13 C20 C19 58.7(2) . . . . ?
C14 C13 C20 C19 -58.3(3) . . . . ?
N1 C13 C21 C17 -176.08(18) . . . . ?
C20 C13 C21 C17 -58.8(2) . . . . ?
C14 C13 C21 C17 59.2(3) . . . . ?
C16 C17 C21 C13 -59.7(3) . . . . ?
C18 C17 C21 C13 59.8(3) . . . . ?
C18 C19 C22 C15 59.1(3) . . . . ?
C20 C19 C22 C15 -60.6(3) . . . . ?
C16 C15 C22 C19 -59.3(3) . . . . ?
C14 C15 C22 C19 61.0(3) . . . . ?
C28 C23 C24 C25 2.4(4) . . . . ?
P1 C23 C24 C25 -175.24(19) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C24 C23 C28 C27 -1.8(4) . . . . ?
P1 C23 C28 C27 176.0(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C34 C29 C30 C31 -1.8(3) . . . . ?
P1 C29 C30 C31 -176.31(19) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C30 C29 C34 C33 1.8(3) . . . . ?
P1 C29 C34 C33 176.49(19) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C44 C43 C48 C47 0.2(7) . . . . ?
C46 C47 C48 C43 -0.4(7) . . . . ?
C21 C13 N1 P1 -116.6(2) . . . . ?
C20 C13 N1 P1 125.9(2) . . . . ?
C14 C13 N1 P1 4.2(3) . . . . ?
C21 C13 N1 Lu1 52.1(2) . . . . ?
C20 C13 N1 Lu1 -65.3(2) . . . . ?
C14 C13 N1 Lu1 172.95(15) . . . . ?
Lu1 C35 Si1 C36 -109.51(17) . . . . ?
Lu1 C35 Si1 C38 9.9(2) . . . . ?
Lu1 C35 Si1 C37 130.59(16) . . . . ?
Lu1 C39 Si2 C40 -62.02(17) . . . . ?
Lu1 C39 Si2 C41 58.01(19) . . . . ?
Lu1 C39 Si2 C42 176.65(15) . . . . ?
C13 N1 P1 C1 174.5(2) . . . . ?
Lu1 N1 P1 C1 3.70(12) . . . . ?
C13 N1 P1 C29 -71.8(2) . . . . ?
Lu1 N1 P1 C29 117.34(10) . . . . ?
C13 N1 P1 C23 57.4(2) . . . . ?
Lu1 N1 P1 C23 -113.47(10) . . . . ?
C13 N1 P1 Lu1 170.8(3) . . . . ?
C8 C1 P1 N1 -77.3(2) . . . . ?
C2 C1 P1 N1 71.36(19) . . . . ?
Lu1 C1 P1 N1 -3.27(11) . . . . ?
C8 C1 P1 C29 160.1(2) . . . . ?
C2 C1 P1 C29 -51.2(2) . . . . ?
Lu1 C1 P1 C29 -125.82(10) . . . . ?
C8 C1 P1 C23 44.2(2) . . . . ?
C2 C1 P1 C23 -167.16(17) . . . . ?
Lu1 C1 P1 C23 118.22(10) . . . . ?
C8 C1 P1 Lu1 -74.04(19) . . . . ?
C2 C1 P1 Lu1 74.63(16) . . . . ?
C30 C29 P1 N1 5.7(2) . . . . ?
C34 C29 P1 N1 -168.79(16) . . . . ?
C30 C29 P1 C1 118.21(19) . . . . ?
C34 C29 P1 C1 -56.3(2) . . . . ?
C30 C29 P1 C23 -126.12(19) . . . . ?
C34 C29 P1 C23 59.4(2) . . . . ?
C30 C29 P1 Lu1 60.6(2) . . . . ?
C34 C29 P1 Lu1 -113.96(17) . . . . ?
C28 C23 P1 N1 44.9(2) . . . . ?
C24 C23 P1 N1 -137.40(19) . . . . ?
C28 C23 P1 C1 -68.8(2) . . . . ?
C24 C23 P1 C1 108.9(2) . . . . ?
C28 C23 P1 C29 178.09(19) . . . . ?
C24 C23 P1 C29 -4.2(2) . . . . ?
C28 C23 P1 Lu1 -8.3(2) . . . . ?
C24 C23 P1 Lu1 169.42(16) . . . . ?
C13 N1 Lu1 C35 54.01(19) . . . . ?
P1 N1 Lu1 C35 -134.87(10) . . . . ?
C13 N1 Lu1 C39 -61.95(19) . . . . ?
P1 N1 Lu1 C39 109.17(10) . . . . ?
C13 N1 Lu1 C1 -173.9(2) . . . . ?
P1 N1 Lu1 C1 -2.77(9) . . . . ?
C13 N1 Lu1 C2 157.77(19) . . . . ?
P1 N1 Lu1 C2 -31.11(10) . . . . ?
C13 N1 Lu1 C8 -149.75(18) . . . . ?
P1 N1 Lu1 C8 21.37(10) . . . . ?
C13 N1 Lu1 C7 -162.39(17) . . . . ?
P1 N1 Lu1 C7 8.73(12) . . . . ?
C13 N1 Lu1 C3 165.55(17) . . . . ?
P1 N1 Lu1 C3 -23.33(12) . . . . ?
C13 N1 Lu1 P1 -171.1(2) . . . . ?
Si1 C35 Lu1 N1 48.98(17) . . . . ?
Si1 C35 Lu1 C39 162.34(15) . . . . ?
Si1 C35 Lu1 C1 -29.5(2) . . . . ?
Si1 C35 Lu1 C2 -40.26(17) . . . . ?
Si1 C35 Lu1 C8 -79.3(2) . . . . ?
Si1 C35 Lu1 C7 -92.64(17) . . . . ?
Si1 C35 Lu1 C3 -70.50(16) . . . . ?
Si1 C35 Lu1 P1 20.1(2) . . . . ?
Si2 C39 Lu1 N1 117.28(13) . . . . ?
Si2 C39 Lu1 C35 -2.25(16) . . . . ?
Si2 C39 Lu1 C1 -173.25(12) . . . . ?
Si2 C39 Lu1 C2 -146.75(11) . . . . ?
Si2 C39 Lu1 C8 -155.39(14) . . . . ?
Si2 C39 Lu1 C7 -125.59(14) . . . . ?
Si2 C39 Lu1 C3 -115.46(14) . . . . ?
Si2 C39 Lu1 P1 148.31(11) . . . . ?
C8 C1 Lu1 N1 129.42(14) . . . . ?
C2 C1 Lu1 N1 -118.19(16) . . . . ?
P1 C1 Lu1 N1 2.43(8) . . . . ?
C8 C1 Lu1 C35 -132.13(14) . . . . ?
C2 C1 Lu1 C35 -19.7(2) . . . . ?
P1 C1 Lu1 C35 100.89(12) . . . . ?
C8 C1 Lu1 C39 35.43(14) . . . . ?
C2 C1 Lu1 C39 147.82(14) . . . . ?
P1 C1 Lu1 C39 -91.55(11) . . . . ?
C8 C1 Lu1 C2 -112.39(19) . . . . ?
P1 C1 Lu1 C2 120.63(19) . . . . ?
C2 C1 Lu1 C8 112.39(19) . . . . ?
P1 C1 Lu1 C8 -126.98(16) . . . . ?
C8 C1 Lu1 C7 -37.11(12) . . . . ?
C2 C1 Lu1 C7 75.28(15) . . . . ?
P1 C1 Lu1 C7 -164.10(14) . . . . ?
C8 C1 Lu1 C3 -75.34(14) . . . . ?
C2 C1 Lu1 C3 37.05(14) . . . . ?
P1 C1 Lu1 C3 157.67(15) . . . . ?
C8 C1 Lu1 P1 126.98(16) . . . . ?
C2 C1 Lu1 P1 -120.63(19) . . . . ?
C3 C2 Lu1 N1 165.57(15) . . . . ?
C1 C2 Lu1 N1 54.12(14) . . . . ?
C3 C2 Lu1 C35 -82.56(16) . . . . ?
C1 C2 Lu1 C35 165.99(15) . . . . ?
C3 C2 Lu1 C39 62.46(18) . . . . ?
C1 C2 Lu1 C39 -48.99(19) . . . . ?
C3 C2 Lu1 C1 111.4(2) . . . . ?
C3 C2 Lu1 C8 73.37(16) . . . . ?
C1 C2 Lu1 C8 -38.08(14) . . . . ?
C3 C2 Lu1 C7 34.47(13) . . . . ?
C1 C2 Lu1 C7 -76.97(16) . . . . ?
C1 C2 Lu1 C3 -111.4(2) . . . . ?
C3 C2 Lu1 P1 147.50(17) . . . . ?
C1 C2 Lu1 P1 36.05(12) . . . . ?
C7 C8 Lu1 N1 -156.87(16) . . . . ?
C1 C8 Lu1 N1 -44.92(12) . . . . ?
C7 C8 Lu1 C35 -23.3(3) . . . . ?
C1 C8 Lu1 C35 88.68(18) . . . . ?
C7 C8 Lu1 C39 99.70(16) . . . . ?
C1 C8 Lu1 C39 -148.35(13) . . . . ?
C7 C8 Lu1 C1 -112.0(2) . . . . ?
C7 C8 Lu1 C2 -73.36(15) . . . . ?
C1 C8 Lu1 C2 38.59(12) . . . . ?
C1 C8 Lu1 C7 112.0(2) . . . . ?
C7 C8 Lu1 C3 -34.65(14) . . . . ?
C1 C8 Lu1 C3 77.30(14) . . . . ?
C7 C8 Lu1 P1 -144.45(17) . . . . ?
C1 C8 Lu1 P1 -32.50(10) . . . . ?
C3 C7 Lu1 N1 -91.34(13) . . . . ?
C8 C7 Lu1 N1 25.75(17) . . . . ?
C6 C7 Lu1 N1 161.3(2) . . . . ?
C3 C7 Lu1 C35 49.33(15) . . . . ?
C8 C7 Lu1 C35 166.42(15) . . . . ?
C6 C7 Lu1 C35 -58.1(2) . . . . ?
C3 C7 Lu1 C39 162.12(13) . . . . ?
C8 C7 Lu1 C39 -80.79(16) . . . . ?
C6 C7 Lu1 C39 54.7(2) . . . . ?
C3 C7 Lu1 C1 -77.72(14) . . . . ?
C8 C7 Lu1 C1 39.37(15) . . . . ?
C6 C7 Lu1 C1 174.9(3) . . . . ?
C3 C7 Lu1 C2 -35.35(12) . . . . ?
C8 C7 Lu1 C2 81.74(16) . . . . ?
C6 C7 Lu1 C2 -142.7(2) . . . . ?
C3 C7 Lu1 C8 -117.1(2) . . . . ?
C6 C7 Lu1 C8 135.5(3) . . . . ?
C8 C7 Lu1 C3 117.1(2) . . . . ?
C6 C7 Lu1 C3 -107.4(2) . . . . ?
C3 C7 Lu1 P1 -86.89(12) . . . . ?
C8 C7 Lu1 P1 30.20(15) . . . . ?
C6 C7 Lu1 P1 165.7(2) . . . . ?
C7 C3 Lu1 N1 101.99(13) . . . . ?
C2 C3 Lu1 N1 -15.56(17) . . . . ?
C4 C3 Lu1 N1 -151.7(2) . . . . ?
C7 C3 Lu1 C35 -138.41(13) . . . . ?
C2 C3 Lu1 C35 104.04(15) . . . . ?
C4 C3 Lu1 C35 -32.1(2) . . . . ?
C7 C3 Lu1 C39 -21.00(15) . . . . ?
C2 C3 Lu1 C39 -138.56(15) . . . . ?
C4 C3 Lu1 C39 85.3(2) . . . . ?
C7 C3 Lu1 C1 77.51(14) . . . . ?
C2 C3 Lu1 C1 -40.04(15) . . . . ?
C4 C3 Lu1 C1 -176.2(3) . . . . ?
C7 C3 Lu1 C2 117.55(19) . . . . ?
C4 C3 Lu1 C2 -136.2(3) . . . . ?
C7 C3 Lu1 C8 35.70(13) . . . . ?
C2 C3 Lu1 C8 -81.85(15) . . . . ?
C4 C3 Lu1 C8 142.0(3) . . . . ?
C2 C3 Lu1 C7 -117.55(19) . . . . ?
C4 C3 Lu1 C7 106.3(3) . . . . ?
C7 C3 Lu1 P1 90.31(12) . . . . ?
C2 C3 Lu1 P1 -27.25(14) . . . . ?
C4 C3 Lu1 P1 -163.4(2) . . . . ?
C1 P1 Lu1 N1 -175.63(14) . . . . ?
C29 P1 Lu1 N1 -93.76(15) . . . . ?
C23 P1 Lu1 N1 93.82(13) . . . . ?
N1 P1 Lu1 C35 60.95(12) . . . . ?
C1 P1 Lu1 C35 -114.68(13) . . . . ?
C29 P1 Lu1 C35 -32.82(14) . . . . ?
C23 P1 Lu1 C35 154.76(12) . . . . ?
N1 P1 Lu1 C39 -80.27(12) . . . . ?
C1 P1 Lu1 C39 104.10(12) . . . . ?
C29 P1 Lu1 C39 -174.04(13) . . . . ?
C23 P1 Lu1 C39 13.54(11) . . . . ?
N1 P1 Lu1 C1 175.63(14) . . . . ?
C29 P1 Lu1 C1 81.87(15) . . . . ?
C23 P1 Lu1 C1 -90.55(14) . . . . ?
N1 P1 Lu1 C2 142.74(12) . . . . ?
C1 P1 Lu1 C2 -32.89(12) . . . . ?
C29 P1 Lu1 C2 48.98(13) . . . . ?
C23 P1 Lu1 C2 -123.44(11) . . . . ?
N1 P1 Lu1 C8 -155.02(12) . . . . ?
C1 P1 Lu1 C8 29.35(12) . . . . ?
C29 P1 Lu1 C8 111.22(13) . . . . ?
C23 P1 Lu1 C8 -61.20(11) . . . . ?
N1 P1 Lu1 C7 -172.09(11) . . . . ?
C1 P1 Lu1 C7 12.28(11) . . . . ?
C29 P1 Lu1 C7 94.15(12) . . . . ?
C23 P1 Lu1 C7 -78.27(10) . . . . ?
N1 P1 Lu1 C3 158.44(11) . . . . ?
C1 P1 Lu1 C3 -17.19(12) . . . . ?
C29 P1 Lu1 C3 64.68(12) . . . . ?
C23 P1 Lu1 C3 -107.74(11) . . . . ?



_diffrn_measured_fraction_theta_max 0.942

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.942

_refine_diff_density_max         0.618

_refine_diff_density_min         -0.251

_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 817341'
#######################################################################
#
#                 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_noa29
#TrackingRef 'web_deposit_cif_file_4_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C42 H63 N P Si2 Y, C7 H8'

_chemical_formula_sum            'C49 H71 N P Si2 Y'

_chemical_formula_weight         850.13



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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'



_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                   10.7100(3)

_cell_length_b                   12.8173(3)

_cell_length_c                   17.5301(5)

_cell_angle_alpha                94.506(2)

_cell_angle_beta                 104.052(2)

_cell_angle_gamma                91.999(2)

_cell_volume                     2323.56(11)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    37232

_cell_measurement_theta_min      4.715

_cell_measurement_theta_max      29.57



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.215

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             908

_exptl_absorpt_coefficient_mu    1.374

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7165

_exptl_absorpt_correction_T_max  0.8525

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      193(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  ?

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            21587

_diffrn_reflns_av_R_equivalents  0.0358

_diffrn_reflns_av_sigmaI/netI    0.0313

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       12

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         4.72

_diffrn_reflns_theta_max         25.00

_reflns_number_total             8134

_reflns_number_gt                7448

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (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 > 2σ(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)+(0.0409P)²+1.1328P] 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         8134

_refine_ls_number_parameters     498

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0346

_refine_ls_R_factor_gt           0.0297

_refine_ls_wR_factor_ref         0.0713

_refine_ls_wR_factor_gt          0.0695

_refine_ls_goodness_of_fit_ref   0.995

_refine_ls_restrained_S_all      0.995

_refine_ls_shift/su_max          0.003

_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





























































































































C34 C 0.51066(19) 0.33681(16) -0.02577(11) 0.0182(4) Uani 1 1 d . . .
H34A H 0.5653 0.4003 -0.0202 0.022 Uiso 1 1 calc R . .
H34B H 0.4685 0.3211 -0.0813 0.022 Uiso 1 1 calc R . .
C29 C 0.40931(19) 0.35334(15) 0.02173(11) 0.0173(4) Uani 1 1 d . . .
H29 H 0.3567 0.4112 0.0022 0.021 Uiso 1 1 calc R . .
C32 C 0.32253(19) 0.25329(16) 0.01267(11) 0.0192(4) Uani 1 1 d . . .
H32A H 0.2780 0.2368 -0.0424 0.023 Uiso 1 1 calc R . .
H32B H 0.2584 0.2638 0.0428 0.023 Uiso 1 1 calc R . .
C30 C 0.40486(19) 0.16214(15) 0.04243(11) 0.0167(4) Uani 1 1 d . . .
H30 H 0.3496 0.0980 0.0365 0.020 Uiso 1 1 calc R . .
C33 C 0.5061(2) 0.14593(16) -0.00518(11) 0.0189(4) Uani 1 1 d . . .
H33A H 0.5580 0.0882 0.0133 0.023 Uiso 1 1 calc R . .
H33B H 0.4638 0.1286 -0.0605 0.023 Uiso 1 1 calc R . .
C31 C 0.59258(19) 0.24609(16) 0.00425(11) 0.0165(4) Uani 1 1 d . . .
H31 H 0.6578 0.2355 -0.0259 0.020 Uiso 1 1 calc R . .
C26 C 0.47744(18) 0.38042(15) 0.10950(11) 0.0156(4) Uani 1 1 d . . .
H26A H 0.4137 0.3928 0.1397 0.019 Uiso 1 1 calc R . .
H26B H 0.5322 0.4439 0.1154 0.019 Uiso 1 1 calc R . .
C27 C 0.47231(18) 0.18911(15) 0.12964(10) 0.0150(4) Uani 1 1 d . . .
H27A H 0.5237 0.1316 0.1492 0.018 Uiso 1 1 calc R . .
H27B H 0.4081 0.1985 0.1599 0.018 Uiso 1 1 calc R . .
C28 C 0.65903(18) 0.27271(15) 0.09214(10) 0.0149(4) Uani 1 1 d . . .
H28A H 0.7123 0.2160 0.1114 0.018 Uiso 1 1 calc R . .
H28B H 0.7146 0.3358 0.0983 0.018 Uiso 1 1 calc R . .
C25 C 0.55940(17) 0.28957(14) 0.14113(10) 0.0121(4) Uani 1 1 d . . .
C19 C 0.50100(18) 0.44464(15) 0.31965(11) 0.0153(4) Uani 1 1 d . . .
C20 C 0.5113(2) 0.52356(16) 0.38082(11) 0.0208(4) Uani 1 1 d . . .
H20 H 0.5889 0.5624 0.4012 0.025 Uiso 1 1 calc R . .
C21 C 0.4055(2) 0.54394(18) 0.41122(12) 0.0275(5) Uani 1 1 d . . .
H21 H 0.4124 0.5967 0.4518 0.033 Uiso 1 1 calc R . .
C22 C 0.2902(2) 0.48640(19) 0.38157(13) 0.0295(5) Uani 1 1 d . . .
H22 H 0.2195 0.5011 0.4018 0.035 Uiso 1 1 calc R . .
C23 C 0.2794(2) 0.40710(18) 0.32196(13) 0.0269(5) Uani 1 1 d . . .
H23 H 0.2018 0.3680 0.3024 0.032 Uiso 1 1 calc R . .
C24 C 0.3850(2) 0.38573(16) 0.29114(12) 0.0198(4) Uani 1 1 d . . .
H24 H 0.3780 0.3318 0.2513 0.024 Uiso 1 1 calc R . .
C13 C 0.71129(18) 0.52456(15) 0.25379(10) 0.0144(4) Uani 1 1 d . . .
C14 C 0.82173(19) 0.51130(16) 0.22572(11) 0.0180(4) Uani 1 1 d . . .
H14 H 0.8543 0.4452 0.2224 0.022 Uiso 1 1 calc R . .
C15 C 0.8831(2) 0.59643(17) 0.20280(12) 0.0231(4) Uani 1 1 d . . .
H15 H 0.9570 0.5875 0.1846 0.028 Uiso 1 1 calc R . .
C16 C 0.8338(2) 0.69456(17) 0.20712(12) 0.0250(5) Uani 1 1 d . . .
H16 H 0.8754 0.7517 0.1923 0.030 Uiso 1 1 calc R . .
C17 C 0.7233(2) 0.70812(16) 0.23325(11) 0.0228(4) Uani 1 1 d . . .
H17 H 0.6904 0.7742 0.2355 0.027 Uiso 1 1 calc R . .
C18 C 0.6612(2) 0.62343(15) 0.25622(11) 0.0181(4) Uani 1 1 d . . .
H18 H 0.5862 0.6327 0.2732 0.022 Uiso 1 1 calc R . .
C1 C 0.75135(18) 0.37285(14) 0.37253(10) 0.0135(4) Uani 1 1 d . . .
C2 C 0.88824(19) 0.36744(14) 0.38522(10) 0.0145(4) Uani 1 1 d . . .
H2 H 0.9418 0.4060 0.3620 0.017 Uiso 1 1 calc R . .
C3 C 0.92586(19) 0.29237(15) 0.43961(10) 0.0150(4) Uani 1 1 d . . .
C4 C 0.81617(19) 0.25205(14) 0.46079(10) 0.0149(4) Uani 1 1 d . . .
C5 C 0.70726(19) 0.30013(15) 0.41990(10) 0.0147(4) Uani 1 1 d . . .
H5 H 0.6226 0.2874 0.4229 0.018 Uiso 1 1 calc R . .
C6 C 1.05006(19) 0.25564(15) 0.48987(11) 0.0174(4) Uani 1 1 d . . .
C7 C 0.9953(2) 0.16653(16) 0.53026(11) 0.0188(4) Uani 1 1 d . . .
H7A H 1.0018 0.0992 0.5026 0.023 Uiso 1 1 calc R . .
H7B H 1.0453 0.1663 0.5844 0.023 Uiso 1 1 calc R . .
C8 C 0.85167(19) 0.18394(15) 0.52894(11) 0.0167(4) Uani 1 1 d . . .
C9 C 1.1441(2) 0.21307(17) 0.44397(12) 0.0232(4) Uani 1 1 d . . .
H9A H 1.1008 0.1589 0.4045 0.035 Uiso 1 1 calc R . .
H9B H 1.2150 0.1848 0.4795 0.035 Uiso 1 1 calc R . .
H9C H 1.1758 0.2687 0.4189 0.035 Uiso 1 1 calc R . .
C10 C 1.1189(2) 0.34572(17) 0.54967(12) 0.0261(5) Uani 1 1 d . . .
H10A H 1.1467 0.4005 0.5222 0.039 Uiso 1 1 calc R . .
H10B H 1.1924 0.3204 0.5850 0.039 Uiso 1 1 calc R . .
H10C H 1.0607 0.3727 0.5793 0.039 Uiso 1 1 calc R . .
C11 C 0.7713(2) 0.08087(16) 0.51727(11) 0.0208(4) Uani 1 1 d . . .
H11A H 0.6831 0.0950 0.5148 0.031 Uiso 1 1 calc R . .
H11B H 0.8035 0.0400 0.5607 0.031 Uiso 1 1 calc R . .
H11C H 0.7768 0.0427 0.4689 0.031 Uiso 1 1 calc R . .
C12 C 0.8384(2) 0.24548(17) 0.60533(11) 0.0236(5) Uani 1 1 d . . .
H12A H 0.8878 0.3111 0.6129 0.035 Uiso 1 1 calc R . .
H12B H 0.8698 0.2054 0.6494 0.035 Uiso 1 1 calc R . .
H12C H 0.7494 0.2584 0.6013 0.035 Uiso 1 1 calc R . .
C35 C 0.68791(19) 0.01722(15) 0.29509(11) 0.0169(4) Uani 1 1 d . . .
H35A H 0.6934 -0.0164 0.2446 0.020 Uiso 1 1 calc R . .
H35B H 0.7504 -0.0149 0.3348 0.020 Uiso 1 1 calc R . .
C37 C 0.4418(2) 0.08223(17) 0.34708(13) 0.0241(4) Uani 1 1 d . . .
H37A H 0.4883 0.1064 0.3999 0.036 Uiso 1 1 calc R . .
H37B H 0.3566 0.0568 0.3474 0.036 Uiso 1 1 calc R . .
H37C H 0.4362 0.1391 0.3141 0.036 Uiso 1 1 calc R . .
C38 C 0.4200(2) -0.08074(17) 0.21057(12) 0.0248(5) Uani 1 1 d . . .
H38A H 0.4183 -0.0310 0.1722 0.037 Uiso 1 1 calc R . .
H38B H 0.3344 -0.0938 0.2169 0.037 Uiso 1 1 calc R . .
H38C H 0.4519 -0.1451 0.1930 0.037 Uiso 1 1 calc R . .
C39 C 0.5376(2) -0.13173(17) 0.37782(13) 0.0242(4) Uani 1 1 d . . .
H39A H 0.5831 -0.1890 0.3612 0.036 Uiso 1 1 calc R . .
H39B H 0.4520 -0.1564 0.3780 0.036 Uiso 1 1 calc R . .
H39C H 0.5822 -0.1034 0.4300 0.036 Uiso 1 1 calc R . .
C36 C 0.94671(18) 0.19419(15) 0.23511(11) 0.0160(4) Uani 1 1 d . . .
H36A H 0.9293 0.2450 0.1962 0.019 Uiso 1 1 calc R . .
H36B H 1.0233 0.2210 0.2748 0.019 Uiso 1 1 calc R . .
C40 C 0.8547(2) 0.01724(18) 0.10115(12) 0.0248(5) Uani 1 1 d . . .
H40A H 0.7793 0.0036 0.1201 0.037 Uiso 1 1 calc R . .
H40B H 0.8796 -0.0470 0.0786 0.037 Uiso 1 1 calc R . .
H40C H 0.8361 0.0661 0.0616 0.037 Uiso 1 1 calc R . .
C41 C 1.1354(2) 0.0912(2) 0.14447(13) 0.0291(5) Uani 1 1 d . . .
H41A H 1.1225 0.1459 0.1094 0.044 Uiso 1 1 calc R . .
H41B H 1.1479 0.0269 0.1161 0.044 Uiso 1 1 calc R . .
H41C H 1.2101 0.1097 0.1870 0.044 Uiso 1 1 calc R . .
C42 C 1.0301(2) -0.02651(16) 0.25871(12) 0.0220(4) Uani 1 1 d . . .
H42A H 1.1024 -0.0003 0.3008 0.033 Uiso 1 1 calc R . .
H42B H 1.0514 -0.0899 0.2330 0.033 Uiso 1 1 calc R . .
H42C H 0.9572 -0.0407 0.2798 0.033 Uiso 1 1 calc R . .
C43 C 0.2646(2) 0.6486(2) 0.21327(14) 0.0354(6) Uani 1 1 d . . .
H43A H 0.3198 0.5910 0.2155 0.053 Uiso 1 1 calc R . .
H43B H 0.2060 0.6383 0.2460 0.053 Uiso 1 1 calc R . .
H43C H 0.3159 0.7127 0.2318 0.053 Uiso 1 1 calc R . .
C44 C 0.1895(2) 0.65484(17) 0.12947(12) 0.0213(4) Uani 1 1 d . . .
C45 C 0.1867(2) 0.57354(18) 0.07219(13) 0.0264(5) Uani 1 1 d . . .
H45 H 0.2312 0.5140 0.0858 0.032 Uiso 1 1 calc R . .
C46 C 0.1187(2) 0.5797(2) -0.00507(14) 0.0341(6) Uani 1 1 d . . .
H46 H 0.1182 0.5246 -0.0430 0.041 Uiso 1 1 calc R . .
C47 C 0.0513(2) 0.6675(2) -0.02625(14) 0.0349(6) Uani 1 1 d . . .
H47 H 0.0052 0.6714 -0.0781 0.042 Uiso 1 1 calc R . .
C48 C 0.0534(2) 0.7492(2) 0.03046(14) 0.0318(5) Uani 1 1 d . . .
H48 H 0.0087 0.8086 0.0168 0.038 Uiso 1 1 calc R . .
C49 C 0.1220(2) 0.74257(18) 0.10744(13) 0.0260(5) Uani 1 1 d . . .
H49 H 0.1230 0.7980 0.1452 0.031 Uiso 1 1 calc R . .
N1 N 0.62766(15) 0.30599(12) 0.22651(8) 0.0125(3) Uani 1 1 d . . .
P1 P 0.64296(5) 0.40967(4) 0.28633(3) 0.01160(10) Uani 1 1 d . . .
Si1 Si 0.52852(5) -0.02666(4) 0.30761(3) 0.01614(12) Uani 1 1 d . . .
Si2 Si 0.98979(5) 0.07400(4) 0.18542(3) 0.01521(11) Uani 1 1 d . . .
Y1 Y 0.770906(17) 0.194931(13) 0.298592(10) 0.01086(6) Uani 1 1 d . . .






_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s 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









































































































































C34 C29 1.531(3) . ?
C34 C31 1.530(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C29 C32 1.532(3) . ?
C29 C26 1.541(3) . ?
C29 H29 0.9800 . ?
C32 C30 1.536(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C30 C27 1.530(2) . ?
C30 C33 1.531(3) . ?
C30 H30 0.9800 . ?
C33 C31 1.530(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C31 C28 1.538(2) . ?
C31 H31 0.9800 . ?
C26 C25 1.540(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C25 1.534(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C25 1.535(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25 N1 1.492(2) . ?
C19 C24 1.392(3) . ?
C19 C20 1.396(3) . ?
C19 P1 1.8142(19) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C13 C14 1.398(3) . ?
C13 C18 1.395(3) . ?
C13 P1 1.8135(19) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C1 C2 1.433(3) . ?
C1 C5 1.436(3) . ?
C1 P1 1.7755(18) . ?
C1 Y1 2.5739(18) . ?
C2 C3 1.408(3) . ?
C2 Y1 2.6695(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(3) . ?
C3 C6 1.519(3) . ?
C3 Y1 2.7934(18) . ?
C4 C5 1.403(3) . ?
C4 C8 1.517(2) . ?
C4 Y1 2.7990(18) . ?
C5 Y1 2.6688(18) . ?
C5 H5 0.9300 . ?
C6 C9 1.524(3) . ?
C6 C10 1.533(3) . ?
C6 C7 1.560(3) . ?
C7 C8 1.557(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.523(3) . ?
C8 C12 1.539(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C35 Si1 1.847(2) . ?
C35 Y1 2.4067(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 Si1 1.882(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 Si1 1.877(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si1 1.884(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C36 Si2 1.838(2) . ?
C36 Y1 2.4085(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C40 Si2 1.878(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si2 1.882(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si2 1.878(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.503(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.384(3) . ?
C44 C49 1.387(3) . ?
C45 C46 1.383(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.382(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
N1 P1 1.6046(16) . ?
N1 Y1 2.3388(15) . ?
P1 Y1 3.1165(5) . ?



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













































































































































































































































































































C29 C34 C31 109.50(15) . . ?
C29 C34 H34A 109.8 . . ?
C31 C34 H34A 109.8 . . ?
C29 C34 H34B 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C34 C29 C32 109.83(16) . . ?
C34 C29 C26 109.31(16) . . ?
C32 C29 C26 109.54(15) . . ?
C34 C29 H29 109.4 . . ?
C32 C29 H29 109.4 . . ?
C26 C29 H29 109.4 . . ?
C29 C32 C30 109.54(16) . . ?
C29 C32 H32A 109.8 . . ?
C30 C32 H32A 109.8 . . ?
C29 C32 H32B 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C27 C30 C33 109.47(16) . . ?
C27 C30 C32 108.79(16) . . ?
C33 C30 C32 109.57(15) . . ?
C27 C30 H30 109.7 . . ?
C33 C30 H30 109.7 . . ?
C32 C30 H30 109.7 . . ?
C31 C33 C30 109.66(16) . . ?
C31 C33 H33A 109.7 . . ?
C30 C33 H33A 109.7 . . ?
C31 C33 H33B 109.7 . . ?
C30 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C31 C34 109.62(16) . . ?
C33 C31 C28 109.21(15) . . ?
C34 C31 C28 108.96(16) . . ?
C33 C31 H31 109.7 . . ?
C34 C31 H31 109.7 . . ?
C28 C31 H31 109.7 . . ?
C29 C26 C25 109.92(15) . . ?
C29 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C29 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C30 C27 C25 111.01(14) . . ?
C30 C27 H27A 109.4 . . ?
C25 C27 H27A 109.4 . . ?
C30 C27 H27B 109.4 . . ?
C25 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C25 C28 C31 111.02(15) . . ?
C25 C28 H28A 109.4 . . ?
C31 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C31 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N1 C25 C28 109.09(14) . . ?
N1 C25 C27 107.42(14) . . ?
C28 C25 C27 108.21(15) . . ?
N1 C25 C26 114.70(15) . . ?
C28 C25 C26 108.05(14) . . ?
C27 C25 C26 109.20(15) . . ?
C24 C19 C20 119.27(18) . . ?
C24 C19 P1 120.50(15) . . ?
C20 C19 P1 119.82(15) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C14 C13 C18 119.27(18) . . ?
C14 C13 P1 116.73(14) . . ?
C18 C13 P1 123.99(15) . . ?
C15 C14 C13 120.28(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.24(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C2 C1 C5 108.28(16) . . ?
C2 C1 P1 126.49(14) . . ?
C5 C1 P1 119.54(14) . . ?
C2 C1 Y1 77.84(11) . . ?
C5 C1 Y1 77.78(10) . . ?
P1 C1 Y1 89.59(7) . . ?
C3 C2 C1 106.72(17) . . ?
C3 C2 Y1 80.00(11) . . ?
C1 C2 Y1 70.49(10) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Y1 C2 H2 115.2 . . ?
C2 C3 C4 109.07(17) . . ?
C2 C3 C6 137.95(18) . . ?
C4 C3 C6 112.16(16) . . ?
C2 C3 Y1 70.24(10) . . ?
C4 C3 Y1 75.63(11) . . ?
C6 C3 Y1 128.11(12) . . ?
C5 C4 C3 109.01(16) . . ?
C5 C4 C8 138.12(18) . . ?
C3 C4 C8 111.97(16) . . ?
C5 C4 Y1 70.05(10) . . ?
C3 C4 Y1 75.19(10) . . ?
C8 C4 Y1 128.98(12) . . ?
C4 C5 C1 106.92(17) . . ?
C4 C5 Y1 80.34(11) . . ?
C1 C5 Y1 70.49(10) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Y1 C5 H5 114.9 . . ?
C3 C6 C9 115.11(16) . . ?
C3 C6 C10 109.61(16) . . ?
C9 C6 C10 108.77(18) . . ?
C3 C6 C7 100.37(15) . . ?
C9 C6 C7 110.65(16) . . ?
C10 C6 C7 112.20(16) . . ?
C8 C7 C6 109.77(15) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C4 C8 C11 114.32(16) . . ?
C4 C8 C12 109.46(16) . . ?
C11 C8 C12 108.72(17) . . ?
C4 C8 C7 100.52(15) . . ?
C11 C8 C7 112.02(16) . . ?
C12 C8 C7 111.64(16) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C35 Y1 127.24(10) . . ?
Si1 C35 H35A 105.5 . . ?
Y1 C35 H35A 105.5 . . ?
Si1 C35 H35B 105.5 . . ?
Y1 C35 H35B 105.5 . . ?
H35A C35 H35B 106.1 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C36 Y1 121.93(9) . . ?
Si2 C36 H36A 106.8 . . ?
Y1 C36 H36A 106.8 . . ?
Si2 C36 H36B 106.8 . . ?
Y1 C36 H36B 106.8 . . ?
H36A C36 H36B 106.7 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 118.3(2) . . ?
C45 C44 C43 120.8(2) . . ?
C49 C44 C43 120.9(2) . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.3(2) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C25 N1 P1 129.23(12) . . ?
C25 N1 Y1 127.05(11) . . ?
P1 N1 Y1 102.84(7) . . ?
N1 P1 C1 102.61(8) . . ?
N1 P1 C13 114.59(8) . . ?
C1 P1 C13 109.20(9) . . ?
N1 P1 C19 116.37(9) . . ?
C1 P1 C19 103.93(9) . . ?
C13 P1 C19 109.19(9) . . ?
N1 P1 Y1 47.03(5) . . ?
C1 P1 Y1 55.68(6) . . ?
C13 P1 Y1 124.11(6) . . ?
C19 P1 Y1 126.40(6) . . ?
C35 Si1 C38 110.77(9) . . ?
C35 Si1 C37 113.04(9) . . ?
C38 Si1 C37 106.37(10) . . ?
C35 Si1 C39 113.12(9) . . ?
C38 Si1 C39 107.28(10) . . ?
C37 Si1 C39 105.83(10) . . ?
C36 Si2 C42 109.00(9) . . ?
C36 Si2 C40 112.21(9) . . ?
C42 Si2 C40 108.35(10) . . ?
C36 Si2 C41 114.30(10) . . ?
C42 Si2 C41 105.98(10) . . ?
C40 Si2 C41 106.68(10) . . ?
N1 Y1 C35 115.17(6) . . ?
N1 Y1 C36 103.38(6) . . ?
C35 Y1 C36 108.57(6) . . ?
N1 Y1 C1 64.81(5) . . ?
C35 Y1 C1 136.78(6) . . ?
C36 Y1 C1 113.35(6) . . ?
N1 Y1 C5 82.05(5) . . ?
C35 Y1 C5 106.02(6) . . ?
C36 Y1 C5 138.16(6) . . ?
C1 Y1 C5 31.73(6) . . ?
N1 Y1 C2 86.72(5) . . ?
C35 Y1 C2 148.01(6) . . ?
C36 Y1 C2 86.88(6) . . ?
C1 Y1 C2 31.66(6) . . ?
C5 Y1 C2 51.65(6) . . ?
N1 Y1 C3 113.74(5) . . ?
C35 Y1 C3 119.34(6) . . ?
C36 Y1 C3 92.48(6) . . ?
C1 Y1 C3 50.07(6) . . ?
C5 Y1 C3 49.48(6) . . ?
C2 Y1 C3 29.76(5) . . ?
N1 Y1 C4 110.72(5) . . ?
C35 Y1 C4 99.21(6) . . ?
C36 Y1 C4 120.38(6) . . ?
C1 Y1 C4 50.02(5) . . ?
C5 Y1 C4 29.61(6) . . ?
C2 Y1 C4 49.54(6) . . ?
C3 Y1 C4 29.18(6) . . ?
N1 Y1 P1 30.13(4) . . ?
C35 Y1 P1 133.40(5) . . ?
C36 Y1 P1 110.10(5) . . ?
C1 Y1 P1 34.73(4) . . ?
C5 Y1 P1 56.81(4) . . ?
C2 Y1 P1 58.86(4) . . ?
C3 Y1 P1 83.88(4) . . ?
C4 Y1 P1 82.78(4) . . ?



_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.993

_refine_diff_density_max         0.392

_refine_diff_density_min         -0.296

_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 817342'
#######################################################################
#
#                 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_apsk
#TrackingRef 'web_deposit_cif_file_5_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C44 H65 Lu N P Si2'

_chemical_formula_sum            'C44 H65 Lu N P Si2'

_chemical_formula_weight         870.09



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           orthorhombic

_symmetry_space_group_name_H-M   'P b c a'



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   19.2484(7)

_cell_length_b                   20.4463(6)

_cell_length_c                   23.1053(8)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     9093.3(5)

_cell_formula_units_Z            8

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    28281

_cell_measurement_theta_min      1.7

_cell_measurement_theta_max      25



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.18

_exptl_crystal_size_mid          0.12

_exptl_crystal_size_min          0.09

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.271

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3600

_exptl_absorpt_coefficient_mu    2.287

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.7025

_exptl_absorpt_correction_T_max  0.762

_exptl_absorpt_process_details   
;

?

;



_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  IPDS2

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        0

_diffrn_reflns_number            48762

_diffrn_reflns_av_R_equivalents  0.0694

_diffrn_reflns_av_sigmaI/netI    0.0591

_diffrn_reflns_limit_h_min       -22

_diffrn_reflns_limit_h_max       22

_diffrn_reflns_limit_k_min       -24

_diffrn_reflns_limit_k_max       24

_diffrn_reflns_limit_l_min       -27

_diffrn_reflns_limit_l_max       23

_diffrn_reflns_theta_min         1.70

_diffrn_reflns_theta_max         25.00

_reflns_number_total             8010

_reflns_number_gt                5398

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'STOE X-AREA'

_computing_cell_refinement       'STOE X-AREA'

_computing_data_reduction        'STOE X-AREA'

_computing_structure_solution    SIR-92

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    DIAMOND

_computing_publication_material  'WinGX publication routines (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)+(0.0155P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         8010

_refine_ls_number_parameters     485

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0656

_refine_ls_R_factor_gt           0.0309

_refine_ls_wR_factor_ref         0.0452

_refine_ls_wR_factor_gt          0.0405

_refine_ls_goodness_of_fit_ref   0.866

_refine_ls_restrained_S_all      0.866

_refine_ls_shift/su_max          0.003

_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 0.55538(18) 0.08989(18) 0.09156(16) 0.0263(9) Uani 1 1 d . . .
C2 C 0.59428(16) 0.1223(2) 0.04698(14) 0.0284(9) Uani 1 1 d . . .
H2 H 0.6188 0.1019 0.0162 0.034 Uiso 1 1 calc R . .
C3 C 0.58930(18) 0.18988(19) 0.05746(17) 0.0290(9) Uani 1 1 d . . .
C4 C 0.6062(2) 0.2535(2) 0.02717(19) 0.0364(10) Uani 1 1 d . . .
C5 C 0.5823(2) 0.3038(2) 0.07293(19) 0.0405(10) Uani 1 1 d . . .
H5A H 0.5607 0.3419 0.0534 0.049 Uiso 1 1 calc R . .
H5B H 0.6229 0.3196 0.0952 0.049 Uiso 1 1 calc R . .
C6 C 0.52898(19) 0.27176(18) 0.11474(18) 0.0306(9) Uani 1 1 d . . .
C7 C 0.54704(18) 0.20009(18) 0.10641(16) 0.0265(8) Uani 1 1 d . . .
C8 C 0.52698(16) 0.13945(18) 0.12833(15) 0.0281(8) Uani 1 1 d . . .
H8 H 0.4993 0.1323 0.1618 0.034 Uiso 1 1 calc R . .
C9 C 0.6839(2) 0.2618(2) 0.0135(2) 0.0518(13) Uani 1 1 d . . .
H9A H 0.7112 0.2534 0.0485 0.078 Uiso 1 1 calc R . .
H9B H 0.6925 0.3065 0.0000 0.078 Uiso 1 1 calc R . .
H9C H 0.6974 0.2307 -0.0168 0.078 Uiso 1 1 calc R . .
C10 C 0.5656(2) 0.2586(2) -0.03004(19) 0.0504(12) Uani 1 1 d . . .
H10A H 0.5810 0.2240 -0.0565 0.076 Uiso 1 1 calc R . .
H10B H 0.5742 0.3014 -0.0477 0.076 Uiso 1 1 calc R . .
H10C H 0.5158 0.2536 -0.0223 0.076 Uiso 1 1 calc R . .
C11 C 0.5361(2) 0.2964(2) 0.17668(19) 0.0414(11) Uani 1 1 d . . .
H11A H 0.5041 0.2721 0.2018 0.062 Uiso 1 1 calc R . .
H11B H 0.5247 0.3431 0.1781 0.062 Uiso 1 1 calc R . .
H11C H 0.5839 0.2897 0.1900 0.062 Uiso 1 1 calc R . .
C12 C 0.4534(2) 0.2841(2) 0.09510(19) 0.0414(10) Uani 1 1 d . . .
H12A H 0.4479 0.2699 0.0548 0.062 Uiso 1 1 calc R . .
H12B H 0.4429 0.3308 0.0981 0.062 Uiso 1 1 calc R . .
H12C H 0.4216 0.2592 0.1198 0.062 Uiso 1 1 calc R . .
C13 C 0.77255(18) 0.1110(2) 0.11232(17) 0.0427(12) Uani 1 1 d . . .
H13A H 0.7967 0.1486 0.1303 0.051 Uiso 0.439(9) 1 calc PR A 1
H13B H 0.7855 0.0735 0.1372 0.051 Uiso 0.439(9) 1 calc PR A 1
H13C H 0.8004 0.1237 0.1454 0.051 Uiso 0.561(9) 1 d PR A 2
H13D H 0.7739 0.0635 0.1126 0.051 Uiso 0.561(9) 1 d PR A 2
C14 C 0.8642(6) 0.0102(7) 0.0579(5) 0.071(4) Uani 0.439(9) 1 d P A 1
H14A H 0.8845 0.0036 0.0964 0.106 Uiso 0.439(9) 1 calc PR A 1
H14B H 0.8996 0.0022 0.0283 0.106 Uiso 0.439(9) 1 calc PR A 1
H14C H 0.8254 -0.0202 0.0524 0.106 Uiso 0.439(9) 1 calc PR A 1
C15 C 0.9112(7) 0.1482(9) 0.0549(7) 0.094(7) Uani 0.439(9) 1 d P A 1
H15A H 0.8983 0.1938 0.0476 0.141 Uiso 0.439(9) 1 calc PR A 1
H15B H 0.9444 0.1338 0.0254 0.141 Uiso 0.439(9) 1 calc PR A 1
H15C H 0.9324 0.1445 0.0933 0.141 Uiso 0.439(9) 1 calc PR A 1
C16 C 0.7923(2) 0.1123(3) -0.02125(18) 0.0620(16) Uani 1 1 d . . .
H16A H 0.8264 0.1031 -0.0516 0.093 Uiso 0.439(9) 1 calc PR A 1
H16B H 0.7780 0.1583 -0.0235 0.093 Uiso 0.439(9) 1 calc PR A 1
H16C H 0.7516 0.0841 -0.0266 0.093 Uiso 0.439(9) 1 calc PR A 1
H16D H 0.8257 0.1226 -0.0506 0.093 Uiso 0.561(9) 1 d PR A 2
H16E H 0.7518 0.1391 -0.0264 0.093 Uiso 0.561(9) 1 d PR A 2
H16F H 0.7795 0.0670 -0.0242 0.093 Uiso 0.561(9) 1 d PR A 2
C17 C 0.68708(19) 0.1971(2) 0.22722(16) 0.0351(9) Uani 1 1 d . . .
H17A H 0.6942 0.2417 0.2117 0.042 Uiso 1 1 calc R A .
H17B H 0.6444 0.1988 0.2510 0.042 Uiso 1 1 calc R . .
C18 C 0.7703(3) 0.0932(2) 0.2954(2) 0.0590(14) Uani 1 1 d . . .
H18A H 0.7277 0.0768 0.3135 0.089 Uiso 1 1 calc R A .
H18B H 0.8093 0.0877 0.3222 0.089 Uiso 1 1 calc R . .
H18C H 0.7794 0.0685 0.2598 0.089 Uiso 1 1 calc R . .
C19 C 0.7477(2) 0.2258(2) 0.3484(2) 0.0499(11) Uani 1 1 d . . .
H19A H 0.7416 0.2726 0.3411 0.075 Uiso 1 1 calc R A .
H19B H 0.7887 0.2191 0.3728 0.075 Uiso 1 1 calc R . .
H19C H 0.7065 0.2086 0.3682 0.075 Uiso 1 1 calc R . .
C20 C 0.8448(2) 0.2101(2) 0.2472(2) 0.0549(12) Uani 1 1 d . . .
H20A H 0.8523 0.1899 0.2092 0.082 Uiso 1 1 calc R A .
H20B H 0.8825 0.1975 0.2734 0.082 Uiso 1 1 calc R . .
H20C H 0.8440 0.2578 0.2431 0.082 Uiso 1 1 calc R . .
C21 C 0.63717(18) -0.01534(18) 0.21948(16) 0.0284(9) Uani 1 1 d . A .
C22 C 0.5977(2) -0.0051(2) 0.27034(17) 0.0385(10) Uani 1 1 d . . .
C23 C 0.6093(2) -0.0455(2) 0.31770(18) 0.0472(11) Uani 1 1 d . . .
H23 H 0.5827 -0.0391 0.3519 0.057 Uiso 1 1 calc R . .
C24 C 0.6582(3) -0.0945(2) 0.31642(18) 0.0510(11) Uani 1 1 d . . .
H24 H 0.6646 -0.1220 0.3491 0.061 Uiso 1 1 calc R . .
C25 C 0.6978(2) -0.1033(2) 0.26743(18) 0.0433(11) Uani 1 1 d . . .
H25 H 0.7318 -0.1370 0.2668 0.052 Uiso 1 1 calc R . .
C26 C 0.68893(18) -0.0641(2) 0.21888(17) 0.0339(9) Uani 1 1 d . . .
C27 C 0.5441(2) 0.0492(2) 0.27568(19) 0.0530(13) Uani 1 1 d . . .
H27 H 0.5434 0.0739 0.2383 0.064 Uiso 1 1 calc R . .
C28 C 0.5623(3) 0.0974(3) 0.3238(2) 0.0682(15) Uani 1 1 d . . .
H28A H 0.5570 0.0760 0.3615 0.102 Uiso 1 1 calc R . .
H28B H 0.5312 0.1353 0.3217 0.102 Uiso 1 1 calc R . .
H28C H 0.6105 0.1120 0.3192 0.102 Uiso 1 1 calc R . .
C29 C 0.4710(2) 0.0225(3) 0.2863(2) 0.0734(17) Uani 1 1 d . . .
H29A H 0.4576 -0.0061 0.2542 0.110 Uiso 1 1 calc R . .
H29B H 0.4381 0.0590 0.2890 0.110 Uiso 1 1 calc R . .
H29C H 0.4704 -0.0024 0.3225 0.110 Uiso 1 1 calc R . .
C30 C 0.7350(2) -0.0753(2) 0.16695(18) 0.0396(10) Uani 1 1 d . . .
H30 H 0.7260 -0.0391 0.1388 0.048 Uiso 1 1 calc R . .
C31 C 0.8124(2) -0.0727(3) 0.1833(2) 0.0594(14) Uani 1 1 d . . .
H31A H 0.8228 -0.0306 0.2016 0.089 Uiso 1 1 calc R . .
H31B H 0.8407 -0.0778 0.1484 0.089 Uiso 1 1 calc R . .
H31C H 0.8229 -0.1082 0.2105 0.089 Uiso 1 1 calc R . .
C32 C 0.7185(2) -0.1397(2) 0.13667(18) 0.0531(12) Uani 1 1 d . . .
H32A H 0.7295 -0.1762 0.1625 0.080 Uiso 1 1 calc R . .
H32B H 0.7462 -0.1433 0.1013 0.080 Uiso 1 1 calc R . .
H32C H 0.6690 -0.1410 0.1268 0.080 Uiso 1 1 calc R . .
C33 C 0.60699(19) -0.03656(19) 0.05778(17) 0.0304(9) Uani 1 1 d . . .
C34 C 0.5693(2) -0.0878(2) 0.03235(17) 0.0387(10) Uani 1 1 d . . .
H34 H 0.5241 -0.0979 0.0463 0.046 Uiso 1 1 calc R . .
C35 C 0.5969(2) -0.1236(2) -0.01265(17) 0.0468(10) Uani 1 1 d . . .
H35 H 0.5705 -0.1579 -0.0297 0.056 Uiso 1 1 calc R . .
C36 C 0.6624(3) -0.1100(2) -0.03288(17) 0.0512(11) Uani 1 1 d . . .
H36 H 0.6819 -0.1359 -0.0629 0.061 Uiso 1 1 calc R . .
C37 C 0.7001(2) -0.0587(2) -0.00967(18) 0.0461(11) Uani 1 1 d . . .
H37 H 0.7447 -0.0485 -0.0248 0.055 Uiso 1 1 calc R . .
C38 C 0.6730(2) -0.0221(2) 0.03548(16) 0.0350(9) Uani 1 1 d . . .
H38 H 0.6993 0.0129 0.0514 0.042 Uiso 1 1 calc R . .
C39 C 0.49554(18) -0.03388(18) 0.13751(16) 0.0311(9) Uani 1 1 d . . .
C40 C 0.4301(2) -0.0117(2) 0.12110(19) 0.0396(10) Uani 1 1 d . . .
H40 H 0.4252 0.0293 0.1021 0.048 Uiso 1 1 calc R . .
C41 C 0.3723(2) -0.0494(2) 0.1325(2) 0.0522(13) Uani 1 1 d . . .
H41 H 0.3276 -0.0341 0.1213 0.063 Uiso 1 1 calc R . .
C42 C 0.3785(2) -0.1086(2) 0.15973(19) 0.0526(13) Uani 1 1 d . . .
H42 H 0.3382 -0.1340 0.1673 0.063 Uiso 1 1 calc R . .
C43 C 0.4426(2) -0.1314(3) 0.17616(17) 0.0491(10) Uani 1 1 d . . .
H43 H 0.4467 -0.1727 0.1947 0.059 Uiso 1 1 calc R . .
C44 C 0.5014(2) -0.0941(2) 0.16571(17) 0.0403(11) Uani 1 1 d . . .
H44 H 0.5457 -0.1094 0.1777 0.048 Uiso 1 1 calc R . .
N1 N 0.62574(14) 0.02601(14) 0.16993(12) 0.0258(7) Uani 1 1 d . . .
Si1 Si 0.8321(3) 0.0959(4) 0.0516(2) 0.0500(15) Uani 0.439(9) 1 d P A 1
Si2 Si 0.75965(6) 0.18156(6) 0.27763(5) 0.0358(3) Uani 1 1 d . A .
P1 P 0.57239(5) 0.01014(5) 0.11740(4) 0.0267(2) Uani 1 1 d . A .
Lu1 Lu 0.661673(7) 0.129908(7) 0.147605(6) 0.02740(4) Uani 1 1 d . A .
C15A C 0.8599(4) 0.2156(4) 0.0629(4) 0.058(3) Uani 0.561(9) 1 d P A 2
H15D H 0.8231 0.2404 0.0823 0.087 Uiso 0.561(9) 1 calc PR A 2
H15E H 0.8691 0.2350 0.0249 0.087 Uiso 0.561(9) 1 calc PR A 2
H15F H 0.9022 0.2169 0.0863 0.087 Uiso 0.561(9) 1 calc PR A 2
C14A C 0.9122(5) 0.0775(6) 0.0505(4) 0.066(3) Uani 0.561(9) 1 d P A 2
H14D H 0.9384 0.0829 0.0865 0.099 Uiso 0.561(9) 1 calc PR A 2
H14E H 0.9408 0.0914 0.0176 0.099 Uiso 0.561(9) 1 calc PR A 2
H14F H 0.8994 0.0314 0.0457 0.099 Uiso 0.561(9) 1 calc PR A 2
Si1A Si 0.8314(2) 0.1287(2) 0.05347(16) 0.0388(8) Uani 0.561(9) 1 d 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












































































































































C1 C8 1.431(5) . ?
C1 C2 1.435(5) . ?
C1 P1 1.767(4) . ?
C1 Lu1 2.556(3) . ?
C2 C3 1.407(6) . ?
C2 Lu1 2.667(3) . ?
C2 H2 0.9500 . ?
C3 C7 1.409(5) . ?
C3 C4 1.512(6) . ?
C3 Lu1 2.790(4) . ?
C4 C9 1.538(6) . ?
C4 C10 1.539(5) . ?
C4 C5 1.546(6) . ?
C5 C6 1.554(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(5) . ?
C6 C11 1.523(5) . ?
C6 C12 1.544(5) . ?
C7 C8 1.394(5) . ?
C7 Lu1 2.799(4) . ?
C8 Lu1 2.638(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1A 1.806(6) . ?
C13 Si1 1.838(7) . ?
C13 Lu1 2.317(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9692 . ?
C13 H13D 0.9708 . ?
C14 Si1 1.863(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.861(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si1 1.880(7) . ?
C16 Si1A 1.913(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9591 . ?
C16 H16E 0.9593 . ?
C16 H16F 0.9607 . ?
C17 Si2 1.846(4) . ?
C17 Lu1 2.347(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 Si2 1.864(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.883(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.876(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.409(5) . ?
C21 C22 1.415(5) . ?
C21 N1 1.440(5) . ?
C22 C23 1.388(6) . ?
C22 C27 1.522(6) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C30 1.510(5) . ?
C27 C28 1.527(7) . ?
C27 C29 1.530(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.525(6) . ?
C30 C31 1.537(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.404(5) . ?
C33 C34 1.404(5) . ?
C33 P1 1.804(4) . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 C44 1.397(5) . ?
C39 P1 1.793(4) . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N1 P1 1.623(3) . ?
N1 Lu1 2.293(3) . ?
Si1 H13D 1.9182 . ?
P1 Lu1 3.0720(10) . ?
C15A Si1A 1.872(10) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A Si1A 1.876(10) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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






























































































































































































































































































































C8 C1 C2 107.4(3) . . ?
C8 C1 P1 121.6(3) . . ?
C2 C1 P1 124.8(3) . . ?
C8 C1 Lu1 77.19(19) . . ?
C2 C1 Lu1 78.37(19) . . ?
P1 C1 Lu1 88.62(14) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 Lu1 79.9(2) . . ?
C1 C2 Lu1 69.83(19) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Lu1 C2 H2 115.9 . . ?
C2 C3 C7 108.8(3) . . ?
C2 C3 C4 138.7(4) . . ?
C7 C3 C4 111.6(3) . . ?
C2 C3 Lu1 70.3(2) . . ?
C7 C3 Lu1 75.8(2) . . ?
C4 C3 Lu1 128.0(2) . . ?
C3 C4 C9 113.5(4) . . ?
C3 C4 C10 110.3(3) . . ?
C9 C4 C10 108.0(3) . . ?
C3 C4 C5 101.1(3) . . ?
C9 C4 C5 110.9(4) . . ?
C10 C4 C5 113.1(3) . . ?
C4 C5 C6 109.9(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C11 114.7(3) . . ?
C7 C6 C12 109.6(3) . . ?
C11 C6 C12 107.9(3) . . ?
C7 C6 C5 100.2(3) . . ?
C11 C6 C5 112.7(3) . . ?
C12 C6 C5 111.7(3) . . ?
C8 C7 C3 108.7(3) . . ?
C8 C7 C6 138.5(3) . . ?
C3 C7 C6 112.1(3) . . ?
C8 C7 Lu1 68.83(19) . . ?
C3 C7 Lu1 75.0(2) . . ?
C6 C7 Lu1 129.2(2) . . ?
C7 C8 C1 108.0(3) . . ?
C7 C8 Lu1 81.7(2) . . ?
C1 C8 Lu1 70.88(18) . . ?
C7 C8 H8 126.0 . . ?
C1 C8 H8 126.0 . . ?
Lu1 C8 H8 113.7 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1A C13 Si1 21.23(17) . . ?
Si1A C13 Lu1 144.0(3) . . ?
Si1 C13 Lu1 150.6(3) . . ?
Si1A C13 H13A 82.2 . . ?
Si1 C13 H13A 99.0 . . ?
Lu1 C13 H13A 99.0 . . ?
Si1A C13 H13B 115.8 . . ?
Si1 C13 H13B 99.0 . . ?
Lu1 C13 H13B 99.0 . . ?
H13A C13 H13B 103.9 . . ?
Si1A C13 H13C 101.1 . . ?
Si1 C13 H13C 107.5 . . ?
Lu1 C13 H13C 100.8 . . ?
H13A C13 H13C 37.0 . . ?
H13B C13 H13C 67.2 . . ?
Si1A C13 H13D 100.9 . . ?
Si1 C13 H13D 79.6 . . ?
Lu1 C13 H13D 100.9 . . ?
H13A C13 H13D 139.6 . . ?
H13B C13 H13D 38.3 . . ?
H13C C13 H13D 104.5 . . ?
Si1 C16 Si1A 20.39(17) . . ?
Si1 C16 H16A 109.5 . . ?
Si1A C16 H16A 114.6 . . ?
Si1 C16 H16B 109.5 . . ?
Si1A C16 H16B 89.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
Si1A C16 H16C 122.0 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16D 113.4 . . ?
Si1A C16 H16D 109.6 . . ?
H16A C16 H16D 23.8 . . ?
H16B C16 H16D 86.5 . . ?
H16C C16 H16D 125.3 . . ?
Si1 C16 H16E 122.9 . . ?
Si1A C16 H16E 109.3 . . ?
H16A C16 H16E 124.4 . . ?
H16B C16 H16E 38.6 . . ?
H16C C16 H16E 70.9 . . ?
H16D C16 H16E 109.4 . . ?
Si1 C16 H16F 89.8 . . ?
Si1A C16 H16F 109.5 . . ?
H16A C16 H16F 86.3 . . ?
H16B C16 H16F 148.1 . . ?
H16C C16 H16F 38.7 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.6 . . ?
Si2 C17 Lu1 123.45(19) . . ?
Si2 C17 H17A 106.5 . . ?
Lu1 C17 H17A 106.5 . . ?
Si2 C17 H17B 106.5 . . ?
Lu1 C17 H17B 106.5 . . ?
H17A C17 H17B 106.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 N1 121.0(3) . . ?
C22 C21 N1 119.5(3) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C27 118.6(4) . . ?
C21 C22 C27 122.6(4) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 119.1(4) . . ?
C25 C26 C30 118.8(4) . . ?
C21 C26 C30 122.1(3) . . ?
C22 C27 C28 112.0(4) . . ?
C22 C27 C29 112.1(4) . . ?
C28 C27 C29 109.0(4) . . ?
C22 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.9(4) . . ?
C26 C30 C31 111.6(3) . . ?
C32 C30 C31 110.2(4) . . ?
C26 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 P1 120.2(3) . . ?
C34 C33 P1 121.6(3) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 C44 119.2(3) . . ?
C40 C39 P1 120.8(3) . . ?
C44 C39 P1 119.8(3) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C21 N1 P1 125.0(2) . . ?
C21 N1 Lu1 132.6(2) . . ?
P1 N1 Lu1 102.00(14) . . ?
C13 Si1 C15 112.5(7) . . ?
C13 Si1 C14 107.8(5) . . ?
C15 Si1 C14 105.4(8) . . ?
C13 Si1 C16 113.5(4) . . ?
C15 Si1 C16 105.5(6) . . ?
C14 Si1 C16 111.9(6) . . ?
C13 Si1 H13D 29.9 . . ?
C15 Si1 H13D 130.3 . . ?
C14 Si1 H13D 79.2 . . ?
C16 Si1 H13D 118.7 . . ?
C17 Si2 C18 112.9(2) . . ?
C17 Si2 C20 111.8(2) . . ?
C18 Si2 C20 106.7(2) . . ?
C17 Si2 C19 111.89(18) . . ?
C18 Si2 C19 106.7(2) . . ?
C20 Si2 C19 106.5(2) . . ?
N1 P1 C1 100.70(16) . . ?
N1 P1 C39 115.38(16) . . ?
C1 P1 C39 113.46(17) . . ?
N1 P1 C33 116.32(16) . . ?
C1 P1 C33 107.39(18) . . ?
C39 P1 C33 103.70(18) . . ?
N1 P1 Lu1 46.90(11) . . ?
C1 P1 Lu1 56.28(11) . . ?
C39 P1 Lu1 143.41(13) . . ?
C33 P1 Lu1 112.89(13) . . ?
N1 Lu1 C13 101.67(14) . . ?
N1 Lu1 C17 115.39(12) . . ?
C13 Lu1 C17 100.46(14) . . ?
N1 Lu1 C1 64.91(11) . . ?
C13 Lu1 C1 120.37(14) . . ?
C17 Lu1 C1 138.69(12) . . ?
N1 Lu1 C8 79.05(11) . . ?
C13 Lu1 C8 149.12(13) . . ?
C17 Lu1 C8 107.08(12) . . ?
C1 Lu1 C8 31.93(11) . . ?
N1 Lu1 C2 89.72(12) . . ?
C13 Lu1 C2 97.55(12) . . ?
C17 Lu1 C2 144.96(13) . . ?
C1 Lu1 C2 31.81(11) . . ?
C8 Lu1 C2 51.62(10) . . ?
N1 Lu1 C3 115.12(11) . . ?
C13 Lu1 C3 105.70(13) . . ?
C17 Lu1 C3 115.58(13) . . ?
C1 Lu1 C3 50.41(11) . . ?
C8 Lu1 C3 49.51(11) . . ?
C2 Lu1 C3 29.77(12) . . ?
N1 Lu1 C7 108.28(10) . . ?
C13 Lu1 C7 133.79(13) . . ?
C17 Lu1 C7 97.51(12) . . ?
C1 Lu1 C7 50.26(11) . . ?
C8 Lu1 C7 29.52(11) . . ?
C2 Lu1 C7 49.47(11) . . ?
C3 Lu1 C7 29.20(11) . . ?
N1 Lu1 P1 31.11(7) . . ?
C13 Lu1 P1 107.59(11) . . ?
C17 Lu1 P1 139.56(10) . . ?
C1 Lu1 P1 35.10(8) . . ?
C8 Lu1 P1 58.04(8) . . ?
C2 Lu1 P1 58.88(9) . . ?
C3 Lu1 P1 84.34(8) . . ?
C7 Lu1 P1 83.71(8) . . ?
Si1A C15A H15D 109.5 . . ?
Si1A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si1A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si1A C14A H14D 109.5 . . ?
Si1A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si1A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 Si1A C15A 106.6(4) . . ?
C13 Si1A C14A 115.8(4) . . ?
C15A Si1A C14A 106.9(5) . . ?
C13 Si1A C16 113.4(3) . . ?
C15A Si1A C16 112.7(4) . . ?
C14A Si1A C16 101.3(4) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag























































































































































































































































































































C8 C1 C2 C3 0.4(4) . . . . ?
P1 C1 C2 C3 -152.1(3) . . . . ?
Lu1 C1 C2 C3 -72.1(2) . . . . ?
C8 C1 C2 Lu1 72.4(2) . . . . ?
P1 C1 C2 Lu1 -80.0(3) . . . . ?
C1 C2 C3 C7 -1.4(4) . . . . ?
Lu1 C2 C3 C7 -66.5(3) . . . . ?
C1 C2 C3 C4 -169.2(4) . . . . ?
Lu1 C2 C3 C4 125.7(5) . . . . ?
C1 C2 C3 Lu1 65.1(2) . . . . ?
C2 C3 C4 C9 -61.1(6) . . . . ?
C7 C3 C4 C9 131.4(4) . . . . ?
Lu1 C3 C4 C9 42.9(5) . . . . ?
C2 C3 C4 C10 60.3(6) . . . . ?
C7 C3 C4 C10 -107.3(4) . . . . ?
Lu1 C3 C4 C10 164.2(3) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
C7 C3 C4 C5 12.6(4) . . . . ?
Lu1 C3 C4 C5 -75.9(4) . . . . ?
C3 C4 C5 C6 -21.6(4) . . . . ?
C9 C4 C5 C6 -142.3(4) . . . . ?
C10 C4 C5 C6 96.2(4) . . . . ?
C4 C5 C6 C7 22.0(4) . . . . ?
C4 C5 C6 C11 144.3(4) . . . . ?
C4 C5 C6 C12 -94.0(4) . . . . ?
C2 C3 C7 C8 2.0(4) . . . . ?
C4 C3 C7 C8 173.3(3) . . . . ?
Lu1 C3 C7 C8 -61.0(2) . . . . ?
C2 C3 C7 C6 -170.3(3) . . . . ?
C4 C3 C7 C6 1.0(4) . . . . ?
Lu1 C3 C7 C6 126.7(3) . . . . ?
C2 C3 C7 Lu1 63.0(2) . . . . ?
C4 C3 C7 Lu1 -125.7(3) . . . . ?
C11 C6 C7 C8 56.2(6) . . . . ?
C12 C6 C7 C8 -65.3(6) . . . . ?
C5 C6 C7 C8 177.1(4) . . . . ?
C11 C6 C7 C3 -134.9(4) . . . . ?
C12 C6 C7 C3 103.6(4) . . . . ?
C5 C6 C7 C3 -14.0(4) . . . . ?
C11 C6 C7 Lu1 -46.5(5) . . . . ?
C12 C6 C7 Lu1 -168.0(3) . . . . ?
C5 C6 C7 Lu1 74.4(4) . . . . ?
C3 C7 C8 C1 -1.7(4) . . . . ?
C6 C7 C8 C1 167.5(4) . . . . ?
Lu1 C7 C8 C1 -66.7(2) . . . . ?
C3 C7 C8 Lu1 65.0(3) . . . . ?
C6 C7 C8 Lu1 -125.8(5) . . . . ?
C2 C1 C8 C7 0.8(4) . . . . ?
P1 C1 C8 C7 154.4(3) . . . . ?
Lu1 C1 C8 C7 74.1(2) . . . . ?
C2 C1 C8 Lu1 -73.3(2) . . . . ?
P1 C1 C8 Lu1 80.3(2) . . . . ?
C26 C21 C22 C23 -2.7(6) . . . . ?
N1 C21 C22 C23 179.9(4) . . . . ?
C26 C21 C22 C27 176.1(4) . . . . ?
N1 C21 C22 C27 -1.4(6) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C27 C22 C23 C24 -178.3(4) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C21 -1.6(6) . . . . ?
C24 C25 C26 C30 178.7(4) . . . . ?
C22 C21 C26 C25 3.2(5) . . . . ?
N1 C21 C26 C25 -179.4(3) . . . . ?
C22 C21 C26 C30 -177.1(4) . . . . ?
N1 C21 C26 C30 0.3(5) . . . . ?
C23 C22 C27 C28 60.0(5) . . . . ?
C21 C22 C27 C28 -118.7(4) . . . . ?
C23 C22 C27 C29 -62.8(5) . . . . ?
C21 C22 C27 C29 118.4(4) . . . . ?
C25 C26 C30 C32 69.7(5) . . . . ?
C21 C26 C30 C32 -110.0(4) . . . . ?
C25 C26 C30 C31 -54.3(5) . . . . ?
C21 C26 C30 C31 126.0(4) . . . . ?
C38 C33 C34 C35 1.1(6) . . . . ?
P1 C33 C34 C35 -179.1(3) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C37 -2.4(6) . . . . ?
C35 C36 C37 C38 2.2(6) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
C34 C33 C38 C37 -1.2(6) . . . . ?
P1 C33 C38 C37 178.9(3) . . . . ?
C44 C39 C40 C41 -0.4(6) . . . . ?
P1 C39 C40 C41 174.1(3) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C42 C43 C44 C39 -1.2(6) . . . . ?
C40 C39 C44 C43 1.1(6) . . . . ?
P1 C39 C44 C43 -173.5(3) . . . . ?
C26 C21 N1 P1 90.3(4) . . . . ?
C22 C21 N1 P1 -92.3(4) . . . . ?
C26 C21 N1 Lu1 -98.3(4) . . . . ?
C22 C21 N1 Lu1 79.1(4) . . . . ?
Si1A C13 Si1 C15 44.1(9) . . . . ?
Lu1 C13 Si1 C15 133.0(8) . . . . ?
Si1A C13 Si1 C14 159.9(11) . . . . ?
Lu1 C13 Si1 C14 -111.2(8) . . . . ?
Si1A C13 Si1 C16 -75.6(8) . . . . ?
Lu1 C13 Si1 C16 13.3(10) . . . . ?
Si1A C16 Si1 C13 71.9(9) . . . . ?
Si1A C16 Si1 C15 -51.7(9) . . . . ?
Si1A C16 Si1 C14 -165.8(11) . . . . ?
Lu1 C17 Si2 C18 -40.3(3) . . . . ?
Lu1 C17 Si2 C20 80.0(3) . . . . ?
Lu1 C17 Si2 C19 -160.7(2) . . . . ?
C21 N1 P1 C1 155.5(3) . . . . ?
Lu1 N1 P1 C1 -18.09(17) . . . . ?
C21 N1 P1 C39 32.9(3) . . . . ?
Lu1 N1 P1 C39 -140.64(15) . . . . ?
C21 N1 P1 C33 -88.9(3) . . . . ?
Lu1 N1 P1 C33 97.55(18) . . . . ?
C21 N1 P1 Lu1 173.6(4) . . . . ?
C8 C1 P1 N1 -58.2(3) . . . . ?
C2 C1 P1 N1 90.6(3) . . . . ?
Lu1 C1 P1 N1 15.82(15) . . . . ?
C8 C1 P1 C39 65.7(3) . . . . ?
C2 C1 P1 C39 -145.5(3) . . . . ?
Lu1 C1 P1 C39 139.70(15) . . . . ?
C8 C1 P1 C33 179.7(3) . . . . ?
C2 C1 P1 C33 -31.5(3) . . . . ?
Lu1 C1 P1 C33 -106.32(15) . . . . ?
C8 C1 P1 Lu1 -74.0(3) . . . . ?
C2 C1 P1 Lu1 74.8(3) . . . . ?
C40 C39 P1 N1 129.3(3) . . . . ?
C44 C39 P1 N1 -56.2(4) . . . . ?
C40 C39 P1 C1 13.9(4) . . . . ?
C44 C39 P1 C1 -171.6(3) . . . . ?
C40 C39 P1 C33 -102.3(3) . . . . ?
C44 C39 P1 C33 72.2(3) . . . . ?
C40 C39 P1 Lu1 78.4(4) . . . . ?
C44 C39 P1 Lu1 -107.1(3) . . . . ?
C38 C33 P1 N1 -43.3(4) . . . . ?
C34 C33 P1 N1 136.9(3) . . . . ?
C38 C33 P1 C1 68.6(3) . . . . ?
C34 C33 P1 C1 -111.3(3) . . . . ?
C38 C33 P1 C39 -171.1(3) . . . . ?
C34 C33 P1 C39 9.1(4) . . . . ?
C38 C33 P1 Lu1 8.5(3) . . . . ?
C34 C33 P1 Lu1 -171.3(3) . . . . ?
C21 N1 Lu1 C13 82.4(3) . . . . ?
P1 N1 Lu1 C13 -104.78(15) . . . . ?
C21 N1 Lu1 C17 -25.3(3) . . . . ?
P1 N1 Lu1 C17 147.57(14) . . . . ?
C21 N1 Lu1 C1 -159.4(3) . . . . ?
P1 N1 Lu1 C1 13.47(13) . . . . ?
C21 N1 Lu1 C8 -129.1(3) . . . . ?
P1 N1 Lu1 C8 43.72(13) . . . . ?
C21 N1 Lu1 C2 -180.0(3) . . . . ?
P1 N1 Lu1 C2 -7.12(14) . . . . ?
C21 N1 Lu1 C3 -163.9(3) . . . . ?
P1 N1 Lu1 C3 8.93(18) . . . . ?
C21 N1 Lu1 C7 -133.3(3) . . . . ?
P1 N1 Lu1 C7 39.56(16) . . . . ?
C21 N1 Lu1 P1 -172.9(4) . . . . ?
Si1A C13 Lu1 N1 131.4(5) . . . . ?
Si1 C13 Lu1 N1 93.4(7) . . . . ?
Si1A C13 Lu1 C17 -109.7(5) . . . . ?
Si1 C13 Lu1 C17 -147.7(7) . . . . ?
Si1A C13 Lu1 C1 63.8(5) . . . . ?
Si1 C13 Lu1 C1 25.7(8) . . . . ?
Si1A C13 Lu1 C8 43.2(6) . . . . ?
Si1 C13 Lu1 C8 5.2(9) . . . . ?
Si1A C13 Lu1 C2 40.1(5) . . . . ?
Si1 C13 Lu1 C2 2.1(7) . . . . ?
Si1A C13 Lu1 C3 10.8(5) . . . . ?
Si1 C13 Lu1 C3 -27.2(7) . . . . ?
Si1A C13 Lu1 C7 1.4(6) . . . . ?
Si1 C13 Lu1 C7 -36.6(8) . . . . ?
Si1A C13 Lu1 P1 99.8(5) . . . . ?
Si1 C13 Lu1 P1 61.8(7) . . . . ?
Si2 C17 Lu1 N1 65.8(2) . . . . ?
Si2 C17 Lu1 C13 -42.6(3) . . . . ?
Si2 C17 Lu1 C1 145.90(19) . . . . ?
Si2 C17 Lu1 C8 151.5(2) . . . . ?
Si2 C17 Lu1 C2 -162.38(16) . . . . ?
Si2 C17 Lu1 C3 -155.8(2) . . . . ?
Si2 C17 Lu1 C7 -179.9(2) . . . . ?
Si2 C17 Lu1 P1 91.0(2) . . . . ?
C8 C1 Lu1 N1 110.8(2) . . . . ?
C2 C1 Lu1 N1 -138.1(3) . . . . ?
P1 C1 Lu1 N1 -12.08(12) . . . . ?
C8 C1 Lu1 C13 -160.1(2) . . . . ?
C2 C1 Lu1 C13 -49.0(3) . . . . ?
P1 C1 Lu1 C13 77.03(19) . . . . ?
C8 C1 Lu1 C17 10.1(3) . . . . ?
C2 C1 Lu1 C17 121.2(3) . . . . ?
P1 C1 Lu1 C17 -112.7(2) . . . . ?
C2 C1 Lu1 C8 111.1(3) . . . . ?
P1 C1 Lu1 C8 -122.9(3) . . . . ?
C8 C1 Lu1 C2 -111.1(3) . . . . ?
P1 C1 Lu1 C2 126.1(3) . . . . ?
C8 C1 Lu1 C3 -74.6(2) . . . . ?
C2 C1 Lu1 C3 36.5(2) . . . . ?
P1 C1 Lu1 C3 162.6(2) . . . . ?
C8 C1 Lu1 C7 -36.3(2) . . . . ?
C2 C1 Lu1 C7 74.8(2) . . . . ?
P1 C1 Lu1 C7 -159.2(2) . . . . ?
C8 C1 Lu1 P1 122.9(3) . . . . ?
C2 C1 Lu1 P1 -126.1(3) . . . . ?
C7 C8 Lu1 N1 -172.0(2) . . . . ?
C1 C8 Lu1 N1 -59.6(2) . . . . ?
C7 C8 Lu1 C13 -77.5(4) . . . . ?
C1 C8 Lu1 C13 34.9(4) . . . . ?
C7 C8 Lu1 C17 74.6(2) . . . . ?
C1 C8 Lu1 C17 -173.0(2) . . . . ?
C7 C8 Lu1 C1 -112.4(3) . . . . ?
C7 C8 Lu1 C2 -73.5(2) . . . . ?
C1 C8 Lu1 C2 38.9(2) . . . . ?
C7 C8 Lu1 C3 -34.8(2) . . . . ?
C1 C8 Lu1 C3 77.6(2) . . . . ?
C1 C8 Lu1 C7 112.4(3) . . . . ?
C7 C8 Lu1 P1 -147.1(2) . . . . ?
C1 C8 Lu1 P1 -34.70(18) . . . . ?
C3 C2 Lu1 N1 149.7(2) . . . . ?
C1 C2 Lu1 N1 37.2(2) . . . . ?
C3 C2 Lu1 C13 -108.5(2) . . . . ?
C1 C2 Lu1 C13 138.9(2) . . . . ?
C3 C2 Lu1 C17 12.0(3) . . . . ?
C1 C2 Lu1 C17 -100.5(3) . . . . ?
C3 C2 Lu1 C1 112.5(3) . . . . ?
C3 C2 Lu1 C8 73.5(2) . . . . ?
C1 C2 Lu1 C8 -39.0(2) . . . . ?
C1 C2 Lu1 C3 -112.5(3) . . . . ?
C3 C2 Lu1 C7 35.1(2) . . . . ?
C1 C2 Lu1 C7 -77.5(2) . . . . ?
C3 C2 Lu1 P1 145.4(2) . . . . ?
C1 C2 Lu1 P1 32.89(19) . . . . ?
C2 C3 Lu1 N1 -33.8(2) . . . . ?
C7 C3 Lu1 N1 82.6(2) . . . . ?
C4 C3 Lu1 N1 -170.9(3) . . . . ?
C2 C3 Lu1 C13 77.5(2) . . . . ?
C7 C3 Lu1 C13 -166.1(2) . . . . ?
C4 C3 Lu1 C13 -59.6(4) . . . . ?
C2 C3 Lu1 C17 -172.4(2) . . . . ?
C7 C3 Lu1 C17 -56.0(2) . . . . ?
C4 C3 Lu1 C17 50.5(4) . . . . ?
C2 C3 Lu1 C1 -39.2(2) . . . . ?
C7 C3 Lu1 C1 77.3(2) . . . . ?
C4 C3 Lu1 C1 -176.3(4) . . . . ?
C2 C3 Lu1 C8 -81.3(2) . . . . ?
C7 C3 Lu1 C8 35.2(2) . . . . ?
C4 C3 Lu1 C8 141.6(4) . . . . ?
C7 C3 Lu1 C2 116.4(3) . . . . ?
C4 C3 Lu1 C2 -137.1(4) . . . . ?
C2 C3 Lu1 C7 -116.4(3) . . . . ?
C4 C3 Lu1 C7 106.5(4) . . . . ?
C2 C3 Lu1 P1 -29.21(19) . . . . ?
C7 C3 Lu1 P1 87.2(2) . . . . ?
C4 C3 Lu1 P1 -166.3(3) . . . . ?
C8 C7 Lu1 N1 8.3(2) . . . . ?
C3 C7 Lu1 N1 -109.0(2) . . . . ?
C6 C7 Lu1 N1 144.4(3) . . . . ?
C8 C7 Lu1 C13 136.0(2) . . . . ?
C3 C7 Lu1 C13 18.7(3) . . . . ?
C6 C7 Lu1 C13 -87.9(4) . . . . ?
C8 C7 Lu1 C17 -111.6(2) . . . . ?
C3 C7 Lu1 C17 131.1(2) . . . . ?
C6 C7 Lu1 C17 24.5(3) . . . . ?
C8 C7 Lu1 C1 39.5(2) . . . . ?
C3 C7 Lu1 C1 -77.8(2) . . . . ?
C6 C7 Lu1 C1 175.6(4) . . . . ?
C3 C7 Lu1 C8 -117.3(3) . . . . ?
C6 C7 Lu1 C8 136.1(4) . . . . ?
C8 C7 Lu1 C2 81.5(2) . . . . ?
C3 C7 Lu1 C2 -35.8(2) . . . . ?
C6 C7 Lu1 C2 -142.4(4) . . . . ?
C8 C7 Lu1 C3 117.3(3) . . . . ?
C6 C7 Lu1 C3 -106.6(4) . . . . ?
C8 C7 Lu1 P1 27.6(2) . . . . ?
C3 C7 Lu1 P1 -89.7(2) . . . . ?
C6 C7 Lu1 P1 163.7(3) . . . . ?
C1 P1 Lu1 N1 158.5(2) . . . . ?
C39 P1 Lu1 N1 74.0(2) . . . . ?
C33 P1 Lu1 N1 -105.3(2) . . . . ?
N1 P1 Lu1 C13 83.41(18) . . . . ?
C1 P1 Lu1 C13 -118.11(18) . . . . ?
C39 P1 Lu1 C13 157.4(2) . . . . ?
C33 P1 Lu1 C13 -21.90(17) . . . . ?
N1 P1 Lu1 C17 -48.3(2) . . . . ?
C1 P1 Lu1 C17 110.1(2) . . . . ?
C39 P1 Lu1 C17 25.7(3) . . . . ?
C33 P1 Lu1 C17 -153.64(19) . . . . ?
N1 P1 Lu1 C1 -158.5(2) . . . . ?
C39 P1 Lu1 C1 -84.5(3) . . . . ?
C33 P1 Lu1 C1 96.2(2) . . . . ?
N1 P1 Lu1 C8 -126.89(17) . . . . ?
C1 P1 Lu1 C8 31.58(17) . . . . ?
C39 P1 Lu1 C8 -52.9(2) . . . . ?
C33 P1 Lu1 C8 127.79(16) . . . . ?
N1 P1 Lu1 C2 171.67(17) . . . . ?
C1 P1 Lu1 C2 -29.85(17) . . . . ?
C39 P1 Lu1 C2 -114.3(2) . . . . ?
C33 P1 Lu1 C2 66.36(16) . . . . ?
N1 P1 Lu1 C3 -171.88(16) . . . . ?
C1 P1 Lu1 C3 -13.41(16) . . . . ?
C39 P1 Lu1 C3 -97.9(2) . . . . ?
C33 P1 Lu1 C3 82.81(15) . . . . ?
N1 P1 Lu1 C7 -142.53(16) . . . . ?
C1 P1 Lu1 C7 15.95(16) . . . . ?
C39 P1 Lu1 C7 -68.5(2) . . . . ?
C33 P1 Lu1 C7 112.16(16) . . . . ?
Si1 C13 Si1A C15A -163.2(10) . . . . ?
Lu1 C13 Si1A C15A 73.4(6) . . . . ?
Si1 C13 Si1A C14A -44.3(8) . . . . ?
Lu1 C13 Si1A C14A -167.8(5) . . . . ?
Si1 C13 Si1A C16 72.2(8) . . . . ?
Lu1 C13 Si1A C16 -51.3(6) . . . . ?
Si1 C16 Si1A C13 -75.3(8) . . . . ?
Si1 C16 Si1A C15A 163.4(10) . . . . ?
Si1 C16 Si1A C14A 49.5(8) . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.543

_refine_diff_density_min         -0.827

_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 817343'
#######################################################################
#
#                 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_hang11
#TrackingRef 'web_deposit_cif_file_6_KlausHarms_1300115505.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C44 H65 N P Si2 Y'

_chemical_formula_sum            'C44 H65 N P Si2 Y '

_chemical_formula_weight         784.03



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source












C C 0.0030 0.0020 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           orthorhombic

_symmetry_space_group_name_H-M   'P b c a'



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   19.4018(13)

_cell_length_b                   20.3212(12)

_cell_length_c                   23.1462(14)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     9125.8(10)

_cell_formula_units_Z            8

_cell_measurement_temperature    466(2)

_cell_measurement_reflns_used    8000

_cell_measurement_theta_min      1.75

_cell_measurement_theta_max      25.9



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.27

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.141

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3343

_exptl_absorpt_coefficient_mu    1.394

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6799

_exptl_absorpt_correction_T_max  0.8182

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      466(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  ?

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            62542

_diffrn_reflns_av_R_equivalents  0.1176

_diffrn_reflns_av_sigmaI/netI    0.1036

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -25

_diffrn_reflns_limit_k_max       24

_diffrn_reflns_limit_l_min       -28

_diffrn_reflns_limit_l_max       28

_diffrn_reflns_theta_min         1.70

_diffrn_reflns_theta_max         26.00

_reflns_number_total             8952

_reflns_number_gt                4842

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (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 > 2σ(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)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         8952

_refine_ls_number_parameters     506

_refine_ls_number_restraints     25

_refine_ls_R_factor_all          0.0918

_refine_ls_R_factor_gt           0.0355

_refine_ls_wR_factor_ref         0.0981

_refine_ls_wR_factor_gt          0.0683

_refine_ls_goodness_of_fit_ref   0.829

_refine_ls_restrained_S_all      0.830

_refine_ls_shift/su_max          0.004

_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






























































































































Y1 Y 0.161809(16) 0.368626(17) 0.350483(12) 0.02743(9) Uani 1 1 d . . .
P1 P 0.07115(4) 0.48991(4) 0.38218(4) 0.0264(2) Uani 1 1 d . A .
Si2 Si 0.25954(6) 0.31649(5) 0.22005(5) 0.0399(3) Uani 1 1 d . . .
N1 N 0.12344(13) 0.47531(13) 0.32974(11) 0.0255(6) Uani 1 1 d . A .
C42 C 0.3452(2) 0.2905(2) 0.24992(19) 0.0643(13) Uani 1 1 d . A .
H42A H 0.3515 0.3095 0.2876 0.096 Uiso 1 1 calc R . .
H42B H 0.3813 0.3054 0.2247 0.096 Uiso 1 1 calc R . .
H42C H 0.3468 0.2434 0.2528 0.096 Uiso 1 1 calc R . .
C44 C 0.2491(2) 0.2729(2) 0.14914(16) 0.0540(11) Uani 1 1 d . A .
H44A H 0.2457 0.2264 0.1557 0.081 Uiso 1 1 calc R . .
H44B H 0.2882 0.2819 0.1250 0.081 Uiso 1 1 calc R . .
H44C H 0.2079 0.2882 0.1304 0.081 Uiso 1 1 calc R . .
C43 C 0.2668(3) 0.4058(2) 0.2037(2) 0.0707(14) Uani 1 1 d . A .
H43A H 0.2267 0.4199 0.1829 0.106 Uiso 1 1 calc R . .
H43B H 0.3072 0.4134 0.1806 0.106 Uiso 1 1 calc R . .
H43C H 0.2704 0.4301 0.2391 0.106 Uiso 1 1 calc R . .
C38 C 0.18855(19) 0.29855(19) 0.27012(14) 0.0366(9) Uani 1 1 d . A .
H38A H 0.1971 0.2550 0.2858 0.044 Uiso 1 1 calc R . .
H38B H 0.1470 0.2953 0.2470 0.044 Uiso 1 1 calc R . .
C11 C 0.0356(2) 0.20267(19) 0.32385(15) 0.0426(10) Uani 1 1 d . A .
H11A H 0.0039 0.2256 0.2992 0.064 Uiso 1 1 calc R . .
H11B H 0.0260 0.1564 0.3226 0.064 Uiso 1 1 calc R . .
H11C H 0.0819 0.2104 0.3108 0.064 Uiso 1 1 calc R . .
C12 C -0.04658(19) 0.2151(2) 0.40484(17) 0.0441(10) Uani 1 1 d . A .
H12A H -0.0520 0.2287 0.4443 0.066 Uiso 1 1 calc R . .
H12B H -0.0569 0.1690 0.4015 0.066 Uiso 1 1 calc R . .
H12C H -0.0775 0.2398 0.3808 0.066 Uiso 1 1 calc R . .
C10 C 0.0655(2) 0.2409(2) 0.52933(16) 0.0538(11) Uani 1 1 d . A .
H10A H 0.0810 0.2746 0.5553 0.081 Uiso 1 1 calc R . .
H10B H 0.0735 0.1985 0.5463 0.081 Uiso 1 1 calc R . .
H10C H 0.0171 0.2464 0.5220 0.081 Uiso 1 1 calc R . .
C9 C 0.1823(2) 0.2376(2) 0.48515(18) 0.0564(12) Uani 1 1 d . A .
H9A H 0.2081 0.2438 0.4502 0.085 Uiso 1 1 calc R . .
H9B H 0.1905 0.1941 0.4998 0.085 Uiso 1 1 calc R . .
H9C H 0.1965 0.2695 0.5133 0.085 Uiso 1 1 calc R . .
C7 C 0.0810(2) 0.19540(19) 0.42686(16) 0.0433(10) Uani 1 1 d . A .
H7A H 0.1204 0.1799 0.4049 0.052 Uiso 1 1 calc R . .
H7B H 0.0603 0.1579 0.4460 0.052 Uiso 1 1 calc R . .
C6 C 0.10517(19) 0.24606(19) 0.47255(15) 0.0362(9) Uani 1 1 d . . .
C8 C 0.02788(18) 0.22751(17) 0.38555(15) 0.0324(8) Uani 1 1 d . . .
C4 C 0.04590(16) 0.29919(17) 0.39320(13) 0.0262(8) Uani 1 1 d . A .
C3 C 0.08769(17) 0.30979(18) 0.44228(13) 0.0285(8) Uani 1 1 d . A .
C2 C 0.09345(16) 0.37734(17) 0.45207(13) 0.0275(8) Uani 1 1 d . A .
H2 H 0.1178 0.3974 0.4819 0.033 Uiso 1 1 calc R . .
C1 C 0.05523(16) 0.41004(17) 0.40796(13) 0.0247(7) Uani 1 1 d . A .
C5 C 0.02622(16) 0.36003(17) 0.37154(13) 0.0277(8) Uani 1 1 d . A .
H5 H -0.0010 0.3672 0.3391 0.033 Uiso 1 1 calc R . .
C13 C 0.10557(18) 0.53701(18) 0.44196(14) 0.0311(8) Uani 1 1 d . . .
C14 C 0.17100(19) 0.52271(19) 0.46320(14) 0.0373(9) Uani 1 1 d . A .
H14 H 0.1963 0.4883 0.4473 0.045 Uiso 1 1 calc R . .
C15 C 0.1984(2) 0.5595(2) 0.50788(16) 0.0486(11) Uani 1 1 d . . .
H15 H 0.2423 0.5501 0.5219 0.058 Uiso 1 1 calc R A .
C18 C 0.0678(2) 0.58775(18) 0.46731(15) 0.0385(9) Uani 1 1 d . A .
H18 H 0.0236 0.5972 0.4541 0.046 Uiso 1 1 calc R . .
C17 C 0.0957(2) 0.6237(2) 0.51164(16) 0.0485(11) Uani 1 1 d . . .
H17 H 0.0704 0.6577 0.5283 0.058 Uiso 1 1 calc R A .
C24 C -0.06997(18) 0.5112(2) 0.37902(17) 0.0430(9) Uani 1 1 d . A .
H24 H -0.0742 0.4709 0.3977 0.052 Uiso 1 1 calc R . .
C23 C -0.1280(2) 0.5486(2) 0.3677(2) 0.0581(13) Uani 1 1 d . . .
H23 H -0.1712 0.5331 0.3785 0.070 Uiso 1 1 calc R . .
C22 C -0.1221(2) 0.6083(2) 0.34078(19) 0.0587(13) Uani 1 1 d . . .
H22 H -0.1614 0.6332 0.3335 0.070 Uiso 1 1 calc R . .
C21 C -0.0584(2) 0.6317(2) 0.32444(17) 0.0547(11) Uani 1 1 d . . .
H21 H -0.0545 0.6724 0.3065 0.066 Uiso 1 1 calc R . .
C20 C 0.0001(2) 0.59396(19) 0.33502(15) 0.0424(10) Uani 1 1 d . A .
H20 H 0.0432 0.6093 0.3236 0.051 Uiso 1 1 calc R . .
C25 C 0.13509(17) 0.51670(17) 0.28025(13) 0.0271(8) Uani 1 1 d . . .
C26 C 0.18707(18) 0.56448(18) 0.28035(14) 0.0332(8) Uani 1 1 d . A .
C27 C 0.1962(2) 0.6029(2) 0.23112(17) 0.0469(10) Uani 1 1 d . . .
H27 H 0.2297 0.6356 0.2312 0.056 Uiso 1 1 calc R A .
C28 C 0.1573(2) 0.5937(2) 0.18277(16) 0.0539(11) Uani 1 1 d . A .
H28 H 0.1643 0.6199 0.1504 0.065 Uiso 1 1 calc R . .
C29 C 0.1079(2) 0.5459(2) 0.18197(16) 0.0503(11) Uani 1 1 d . . .
H29 H 0.0822 0.5397 0.1485 0.060 Uiso 1 1 calc R A .
C30 C 0.09509(19) 0.5063(2) 0.22970(15) 0.0389(9) Uani 1 1 d . A .
C31 C 0.23334(19) 0.5762(2) 0.33220(16) 0.0415(10) Uani 1 1 d . . .
H31 H 0.2245 0.5405 0.3598 0.050 Uiso 1 1 calc R A .
C33 C 0.2160(2) 0.6404(2) 0.36241(17) 0.0568(12) Uani 1 1 d . A .
H33A H 0.2265 0.6766 0.3373 0.085 Uiso 1 1 calc R . .
H33B H 0.2426 0.6441 0.3972 0.085 Uiso 1 1 calc R . .
H33C H 0.1678 0.6411 0.3718 0.085 Uiso 1 1 calc R . .
C32 C 0.3095(2) 0.5734(2) 0.3166(2) 0.0624(13) Uani 1 1 d . A .
H32A H 0.3190 0.5330 0.2965 0.094 Uiso 1 1 calc R . .
H32B H 0.3367 0.5754 0.3512 0.094 Uiso 1 1 calc R . .
H32C H 0.3208 0.6099 0.2921 0.094 Uiso 1 1 calc R . .
C34 C 0.0406(2) 0.4536(2) 0.22557(17) 0.0563(12) Uani 1 1 d . . .
H34 H 0.0383 0.4312 0.2630 0.068 Uiso 1 1 calc R A .
C35 C -0.0310(2) 0.4811(3) 0.2122(2) 0.0774(16) Uani 1 1 d U A .
H35A H -0.0436 0.5125 0.2413 0.116 Uiso 1 1 calc R . .
H35B H -0.0639 0.4458 0.2119 0.116 Uiso 1 1 calc R . .
H35C H -0.0304 0.5021 0.1751 0.116 Uiso 1 1 calc R . .
C36 C 0.0588(3) 0.4019(2) 0.1795(2) 0.0833(17) Uani 1 1 d . A .
H36A H 0.0600 0.4223 0.1421 0.125 Uiso 1 1 calc R . .
H36B H 0.0247 0.3677 0.1797 0.125 Uiso 1 1 calc R . .
H36C H 0.1032 0.3833 0.1880 0.125 Uiso 1 1 calc R . .
C19 C -0.00552(18) 0.53381(17) 0.36253(14) 0.0317(8) Uani 1 1 d . . .
C16 C 0.1605(3) 0.6102(2) 0.53161(16) 0.0555(12) Uani 1 1 d . A .
H16 H 0.1791 0.6353 0.5614 0.067 Uiso 1 1 calc R . .
C37 C 0.2757(12) 0.3844(12) 0.3886(12) 0.050(5) Uani 0.619(8) 1 d P A 1
H37A H 0.3028 0.3655 0.3575 0.060 Uiso 0.619(8) 1 calc PR A 1
H37B H 0.2805 0.4315 0.3833 0.060 Uiso 0.619(8) 1 calc PR A 1
Si1 Si 0.3318(2) 0.3724(2) 0.44620(15) 0.0415(8) Uani 0.619(8) 1 d P A 1
C40 C 0.4123(4) 0.4238(5) 0.4493(3) 0.081(3) Uani 0.619(8) 1 d P A 1
H40A H 0.4364 0.4206 0.4132 0.121 Uiso 0.619(8) 1 calc PR A 1
H40B H 0.4414 0.4082 0.4800 0.121 Uiso 0.619(8) 1 calc PR A 1
H40C H 0.4001 0.4689 0.4564 0.121 Uiso 0.619(8) 1 calc PR A 1
C41 C 0.3606(4) 0.2860(4) 0.4389(3) 0.067(3) Uani 0.619(8) 1 d P A 1
H41A H 0.3212 0.2576 0.4373 0.100 Uiso 0.619(8) 1 calc PR A 1
H41B H 0.3886 0.2743 0.4716 0.100 Uiso 0.619(8) 1 calc PR A 1
H41C H 0.3871 0.2812 0.4042 0.100 Uiso 0.619(8) 1 calc PR A 1
C45 C 0.2686(19) 0.3958(16) 0.3889(18) 0.031(6) Uani 0.381(8) 1 d PU A 2
H45A H 0.2968 0.3696 0.3630 0.037 Uiso 0.381(8) 1 calc PR A 2
H45B H 0.2720 0.4399 0.3732 0.037 Uiso 0.381(8) 1 calc PR A 2
Si3 Si 0.3320(4) 0.4050(4) 0.4481(3) 0.0518(16) Uani 0.381(8) 1 d PD A 2
C47 C 0.3637(8) 0.4900(7) 0.4445(6) 0.084(5) Uani 0.381(8) 1 d PD A 2
H47A H 0.3947 0.4944 0.4125 0.126 Uiso 0.381(8) 1 calc PR A 2
H47B H 0.3875 0.5005 0.4797 0.126 Uiso 0.381(8) 1 calc PR A 2
H47C H 0.3255 0.5194 0.4396 0.126 Uiso 0.381(8) 1 calc PR A 2
C48 C 0.4101(8) 0.3524(10) 0.4461(7) 0.097(6) Uani 0.381(8) 1 d PU A 2
H48A H 0.3968 0.3073 0.4407 0.145 Uiso 0.381(8) 1 calc PR A 2
H48B H 0.4348 0.3567 0.4819 0.145 Uiso 0.381(8) 1 calc PR A 2
H48C H 0.4392 0.3659 0.4147 0.145 Uiso 0.381(8) 1 calc PR A 2
C39 C 0.2918(3) 0.3873(4) 0.5199(2) 0.0703(18) Uani 1 1 d D . .
H39A H 0.304(2) 0.4237(18) 0.533(3) 0.12(3) Uiso 1 1 d D . .
H39B H 0.2493(17) 0.382(2) 0.520(2) 0.11(2) Uiso 1 1 d D . .
H39C H 0.312(3) 0.356(2) 0.536(3) 0.17(4) Uiso 1 1 d D . .






_geom_special_details            
;

All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell s.u.'s are taken

into account individually in the estimation of s.u.'s in distances, angles

and torsion angles; correlations between s.u.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell s.u.'s is used for estimating s.u.'s 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









































































































































Y1 C45 2.32(4) . ?
Y1 N1 2.342(3) . ?
Y1 C37 2.40(3) . ?
Y1 C38 2.399(3) . ?
Y1 C1 2.599(3) . ?
Y1 C5 2.681(3) . ?
Y1 C2 2.705(3) . ?
Y1 C3 2.831(3) . ?
Y1 C4 2.833(3) . ?
Y1 P1 3.1156(10) . ?
P1 N1 1.610(3) . ?
P1 C1 1.757(3) . ?
P1 C19 1.793(4) . ?
P1 C13 1.810(3) . ?
Si2 C38 1.837(4) . ?
Si2 C43 1.859(5) . ?
Si2 C44 1.876(4) . ?
Si2 C42 1.876(5) . ?
N1 C25 1.439(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C11 C8 1.522(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C8 1.533(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 C6 1.526(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 C6 1.534(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C8 1.551(5) . ?
C7 C6 1.548(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C3 1.511(5) . ?
C8 C4 1.508(5) . ?
C4 C5 1.388(5) . ?
C4 C3 1.412(4) . ?
C3 C2 1.396(5) . ?
C2 C1 1.426(4) . ?
C2 H2 0.9300 . ?
C1 C5 1.435(5) . ?
C5 H5 0.9300 . ?
C13 C14 1.392(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C18 C17 1.371(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.368(6) . ?
C17 H17 0.9300 . ?
C24 C23 1.383(5) . ?
C24 C19 1.386(5) . ?
C24 H24 0.9300 . ?
C23 C22 1.367(6) . ?
C23 H23 0.9300 . ?
C22 C21 1.378(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.391(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.383(5) . ?
C20 H20 0.9300 . ?
C25 C26 1.400(5) . ?
C25 C30 1.420(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.517(5) . ?
C27 C28 1.363(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C34 1.508(5) . ?
C31 C33 1.518(6) . ?
C31 C32 1.522(5) . ?
C31 H31 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C35 1.528(6) . ?
C34 C36 1.539(7) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16 0.9300 . ?
C37 Si1 1.74(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
Si1 C41 1.851(8) . ?
Si1 C40 1.879(9) . ?
Si1 C39 1.899(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 Si3 1.85(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
Si3 C47 1.834(13) . ?
Si3 C48 1.856(17) . ?
Si3 C39 1.871(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C39 H39A 0.83(3) . ?
C39 H39B 0.83(3) . ?
C39 H39C 0.83(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








































































































































































































































































































C45 Y1 N1 98.2(8) . . ?
C45 Y1 C37 6.3(13) . . ?
N1 Y1 C37 104.2(6) . . ?
C45 Y1 C38 104.2(10) . . ?
N1 Y1 C38 117.33(11) . . ?
C37 Y1 C38 99.5(6) . . ?
C45 Y1 C1 115.9(10) . . ?
N1 Y1 C1 63.40(10) . . ?
C37 Y1 C1 120.1(6) . . ?
C38 Y1 C1 139.56(11) . . ?
C45 Y1 C5 145.3(10) . . ?
N1 Y1 C5 77.63(10) . . ?
C37 Y1 C5 147.7(6) . . ?
C38 Y1 C5 108.32(11) . . ?
C1 Y1 C5 31.50(10) . . ?
C45 Y1 C2 95.1(10) . . ?
N1 Y1 C2 87.81(10) . . ?
C37 Y1 C2 97.1(6) . . ?
C38 Y1 C2 144.95(12) . . ?
C1 Y1 C2 31.11(10) . . ?
C5 Y1 C2 50.60(9) . . ?
C45 Y1 C3 105.4(9) . . ?
N1 Y1 C3 112.55(9) . . ?
C37 Y1 C3 104.4(6) . . ?
C38 Y1 C3 116.17(11) . . ?
C1 Y1 C3 49.33(10) . . ?
C5 Y1 C3 48.51(10) . . ?
C2 Y1 C3 29.10(10) . . ?
C45 Y1 C4 133.9(9) . . ?
N1 Y1 C4 106.28(9) . . ?
C37 Y1 C4 132.0(6) . . ?
C38 Y1 C4 98.43(11) . . ?
C1 Y1 C4 49.54(10) . . ?
C5 Y1 C4 28.98(10) . . ?
C2 Y1 C4 48.71(10) . . ?
C3 Y1 C4 28.88(9) . . ?
C45 Y1 P1 103.1(9) . . ?
N1 Y1 P1 30.29(6) . . ?
C37 Y1 P1 109.1(6) . . ?
C38 Y1 P1 140.73(9) . . ?
C1 Y1 P1 34.32(8) . . ?
C5 Y1 P1 56.96(8) . . ?
C2 Y1 P1 57.78(7) . . ?
C3 Y1 P1 82.56(7) . . ?
C4 Y1 P1 82.16(7) . . ?
N1 P1 C1 101.34(14) . . ?
N1 P1 C19 115.04(14) . . ?
C1 P1 C19 113.57(16) . . ?
N1 P1 C13 116.19(15) . . ?
C1 P1 C13 107.09(16) . . ?
C19 P1 C13 103.70(16) . . ?
N1 P1 Y1 47.21(10) . . ?
C1 P1 Y1 56.52(10) . . ?
C19 P1 Y1 143.34(11) . . ?
C13 P1 Y1 112.96(12) . . ?
C38 Si2 C43 112.3(2) . . ?
C38 Si2 C44 112.16(18) . . ?
C43 Si2 C44 106.9(2) . . ?
C38 Si2 C42 112.11(19) . . ?
C43 Si2 C42 106.4(2) . . ?
C44 Si2 C42 106.6(2) . . ?
C25 N1 P1 126.3(2) . . ?
C25 N1 Y1 130.9(2) . . ?
P1 N1 Y1 102.49(13) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C38 Y1 122.25(18) . . ?
Si2 C38 H38A 106.8 . . ?
Y1 C38 H38A 106.8 . . ?
Si2 C38 H38B 106.8 . . ?
Y1 C38 H38B 106.8 . . ?
H38A C38 H38B 106.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C7 C6 110.0(3) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C6 C10 110.2(3) . . ?
C3 C6 C9 113.8(3) . . ?
C10 C6 C9 108.7(3) . . ?
C3 C6 C7 100.7(3) . . ?
C10 C6 C7 112.9(3) . . ?
C9 C6 C7 110.5(3) . . ?
C4 C8 C11 114.0(3) . . ?
C4 C8 C12 110.1(3) . . ?
C11 C8 C12 108.1(3) . . ?
C4 C8 C7 100.4(3) . . ?
C11 C8 C7 111.9(3) . . ?
C12 C8 C7 112.2(3) . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 C8 139.0(3) . . ?
C3 C4 C8 112.0(3) . . ?
C5 C4 Y1 69.42(18) . . ?
C3 C4 Y1 75.46(19) . . ?
C8 C4 Y1 128.6(2) . . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 C6 138.6(3) . . ?
C4 C3 C6 111.8(3) . . ?
C2 C3 Y1 70.48(17) . . ?
C4 C3 Y1 75.66(18) . . ?
C6 C3 Y1 126.6(2) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 Y1 80.43(18) . . ?
C1 C2 Y1 70.32(16) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Y1 C2 H2 115.2 . . ?
C2 C1 C5 107.1(3) . . ?
C2 C1 P1 125.6(3) . . ?
C5 C1 P1 121.6(2) . . ?
C2 C1 Y1 78.57(18) . . ?
C5 C1 Y1 77.41(17) . . ?
P1 C1 Y1 89.17(12) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Y1 81.59(19) . . ?
C1 C5 Y1 71.09(17) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Y1 C5 H5 113.6 . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 P1 119.7(3) . . ?
C18 C13 P1 121.3(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C26 C25 C30 119.9(3) . . ?
C26 C25 N1 121.1(3) . . ?
C30 C25 N1 118.9(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C31 119.0(3) . . ?
C25 C26 C31 122.4(3) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.9(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 118.1(4) . . ?
C29 C30 C34 119.1(3) . . ?
C25 C30 C34 122.8(3) . . ?
C26 C31 C33 111.6(3) . . ?
C26 C31 C32 112.3(3) . . ?
C33 C31 C32 110.9(3) . . ?
C26 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C32 C31 H31 107.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C34 C35 113.0(4) . . ?
C30 C34 C36 111.6(4) . . ?
C35 C34 C36 108.6(3) . . ?
C30 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 P1 119.4(3) . . ?
C24 C19 P1 120.9(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Si1 C37 Y1 147.1(13) . . ?
Si1 C37 H37A 100.0 . . ?
Y1 C37 H37A 100.0 . . ?
Si1 C37 H37B 100.0 . . ?
Y1 C37 H37B 100.0 . . ?
H37A C37 H37B 104.2 . . ?
C37 Si1 C41 104.6(9) . . ?
C37 Si1 C40 118.2(9) . . ?
C41 Si1 C40 106.3(5) . . ?
C37 Si1 C39 114.2(8) . . ?
C41 Si1 C39 110.9(4) . . ?
C40 Si1 C39 102.5(4) . . ?
Si3 C45 Y1 154(2) . . ?
Si3 C45 H45A 97.9 . . ?
Y1 C45 H45A 97.9 . . ?
Si3 C45 H45B 97.9 . . ?
Y1 C45 H45B 97.9 . . ?
H45A C45 H45B 103.7 . . ?
C45 Si3 C47 106.6(11) . . ?
C45 Si3 C48 117.8(13) . . ?
C47 Si3 C48 105.5(9) . . ?
C45 Si3 C39 111.1(12) . . ?
C47 Si3 C39 111.2(6) . . ?
C48 Si3 C39 104.6(6) . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C39 Si1 20.3(2) . . ?
Si3 C39 H39A 92(5) . . ?
Si1 C39 H39A 111(5) . . ?
Si3 C39 H39B 116(4) . . ?
Si1 C39 H39B 113(4) . . ?
H39A C39 H39B 113(2) . . ?
Si3 C39 H39C 110(5) . . ?
Si1 C39 H39C 95(5) . . ?
H39A C39 H39C 112(2) . . ?
H39B C39 H39C 112(2) . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.00

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.497

_refine_diff_density_min         -0.416

_refine_diff_density_rms         0.116



_database_code_depnum_ccdc_archive 'CCDC 817344'
