# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Cui, Dongmei'
_publ_contact_author_email       dmcui@ciac.jl.cn

_publ_section_title              
;
Scandium Alkyl Complex with Phosphinimino-amine Ligand:
Synthesis, Structure and Catalysis on Ethylene Polymerization
;
loop_
_publ_author_name
'Danfeng Li'
'Shihui Li'
'Dongmei Cui'
'Xuequan Zhang'

# Attachment '- complex 2.cif'

data_-
_database_code_depnum_ccdc_archive 'CCDC 780645'
#TrackingRef '- complex 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H62 N2 P Sc Si2'
_chemical_formula_weight         739.06

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   12.2513(7)
_cell_length_b                   21.0117(12)
_cell_length_c                   17.6635(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6920(10)
_cell_angle_gamma                90.00
_cell_volume                     4331.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            24125
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.03
_reflns_number_total             8515
_reflns_number_gt                7041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.5136P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8515
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54794(17) 0.63633(10) 0.70025(12) 0.0369(5) Uani 1 1 d . . .
H1A H 0.5354 0.5956 0.6731 0.044 Uiso 1 1 calc R . .
H1B H 0.5027 0.6351 0.7367 0.044 Uiso 1 1 calc R . .
C2 C 0.73898(17) 0.61133(11) 0.90335(12) 0.0352(5) Uani 1 1 d . . .
H2A H 0.8108 0.5889 0.9257 0.042 Uiso 1 1 calc R . .
H2B H 0.7485 0.6525 0.9294 0.042 Uiso 1 1 calc R . .
C3 C 0.3926(2) 0.65556(13) 0.52583(14) 0.0546(7) Uani 1 1 d . . .
H3A H 0.4429 0.6266 0.5107 0.082 Uiso 1 1 calc R . .
H3B H 0.3669 0.6877 0.4857 0.082 Uiso 1 1 calc R . .
H3C H 0.3277 0.6326 0.5315 0.082 Uiso 1 1 calc R . .
C4 C 0.5687(2) 0.75189(12) 0.59550(14) 0.0495(6) Uani 1 1 d . . .
H4A H 0.6131 0.7740 0.6423 0.074 Uiso 1 1 calc R . .
H4B H 0.5240 0.7820 0.5577 0.074 Uiso 1 1 calc R . .
H4C H 0.6191 0.7294 0.5725 0.074 Uiso 1 1 calc R . .
C5 C 0.3656(2) 0.74042(13) 0.65800(17) 0.0598(7) Uani 1 1 d . . .
H5A H 0.2983 0.7151 0.6521 0.090 Uiso 1 1 calc R . .
H5B H 0.3450 0.7786 0.6270 0.090 Uiso 1 1 calc R . .
H5C H 0.3993 0.7514 0.7129 0.090 Uiso 1 1 calc R . .
C6 C 0.6116(3) 0.48779(14) 0.8932(2) 0.0906(12) Uani 1 1 d . . .
H6A H 0.5800 0.4920 0.8367 0.136 Uiso 1 1 calc R . .
H6B H 0.5596 0.4640 0.9135 0.136 Uiso 1 1 calc R . .
H6C H 0.6837 0.4659 0.9057 0.136 Uiso 1 1 calc R . .
C7 C 0.49310(19) 0.61063(13) 0.91393(14) 0.0481(6) Uani 1 1 d . . .
H7A H 0.5026 0.6509 0.9409 0.072 Uiso 1 1 calc R . .
H7B H 0.4389 0.5852 0.9301 0.072 Uiso 1 1 calc R . .
H7C H 0.4654 0.6175 0.8576 0.072 Uiso 1 1 calc R . .
C8 C 0.6818(2) 0.55950(17) 1.05073(16) 0.0711(9) Uani 1 1 d . . .
H8A H 0.7541 0.5378 1.0673 0.107 Uiso 1 1 calc R . .
H8B H 0.6260 0.5353 1.0666 0.107 Uiso 1 1 calc R . .
H8C H 0.6899 0.6008 1.0750 0.107 Uiso 1 1 calc R . .
C9 C 0.88768(18) 0.75546(10) 0.84321(12) 0.0334(5) Uani 1 1 d . . .
C10 C 0.80782(19) 0.79528(10) 0.86367(13) 0.0386(5) Uani 1 1 d . . .
C11 C 0.8497(2) 0.84144(12) 0.92215(14) 0.0496(6) Uani 1 1 d . . .
H11 H 0.7984 0.8679 0.9365 0.060 Uiso 1 1 calc R . .
C12 C 0.9649(2) 0.84870(13) 0.95898(16) 0.0591(7) Uani 1 1 d . . .
H12 H 0.9911 0.8804 0.9970 0.071 Uiso 1 1 calc R . .
C13 C 1.0419(2) 0.80900(12) 0.93961(15) 0.0528(6) Uani 1 1 d . . .
H13 H 1.1198 0.8140 0.9654 0.063 Uiso 1 1 calc R . .
C14 C 1.00595(19) 0.76159(11) 0.88232(13) 0.0384(5) Uani 1 1 d . . .
C15 C 0.67889(19) 0.79126(10) 0.82497(13) 0.0398(5) Uani 1 1 d . . .
H15 H 0.6635 0.7551 0.7882 0.048 Uiso 1 1 calc R . .
C16 C 0.6151(2) 0.77944(12) 0.88635(16) 0.0536(6) Uani 1 1 d . . .
H16A H 0.6460 0.7424 0.9172 0.080 Uiso 1 1 calc R . .
H16B H 0.5352 0.7729 0.8594 0.080 Uiso 1 1 calc R . .
H16C H 0.6243 0.8156 0.9209 0.080 Uiso 1 1 calc R . .
C17 C 0.6310(2) 0.85117(11) 0.77681(15) 0.0504(6) Uani 1 1 d . . .
H17A H 0.6466 0.8876 0.8113 0.076 Uiso 1 1 calc R . .
H17B H 0.5497 0.8467 0.7532 0.076 Uiso 1 1 calc R . .
H17C H 0.6666 0.8567 0.7358 0.076 Uiso 1 1 calc R . .
C18 C 1.09496(18) 0.71802(11) 0.86569(13) 0.0392(5) Uani 1 1 d . . .
H18 H 1.0541 0.6848 0.8290 0.047 Uiso 1 1 calc R . .
C19 C 1.1692(2) 0.68527(13) 0.94132(14) 0.0551(7) Uani 1 1 d . . .
H19A H 1.2145 0.7166 0.9768 0.083 Uiso 1 1 calc R . .
H19B H 1.2188 0.6549 0.9277 0.083 Uiso 1 1 calc R . .
H19C H 1.1207 0.6638 0.9669 0.083 Uiso 1 1 calc R . .
C20 C 1.1717(2) 0.75352(13) 0.82578(15) 0.0541(7) Uani 1 1 d . . .
H20A H 1.1260 0.7694 0.7751 0.081 Uiso 1 1 calc R . .
H20B H 1.2288 0.7250 0.8184 0.081 Uiso 1 1 calc R . .
H20C H 1.2084 0.7885 0.8588 0.081 Uiso 1 1 calc R . .
C21 C 0.85964(16) 0.71283(9) 0.71173(11) 0.0277(4) Uani 1 1 d . . .
C22 C 0.8765(2) 0.77838(10) 0.68123(13) 0.0387(5) Uani 1 1 d . . .
H22A H 0.8231 0.8076 0.6923 0.058 Uiso 1 1 calc R . .
H22B H 0.8639 0.7765 0.6249 0.058 Uiso 1 1 calc R . .
H22C H 0.9533 0.7926 0.7071 0.058 Uiso 1 1 calc R . .
C23 C 0.84794(16) 0.66210(9) 0.65930(11) 0.0292(4) Uani 1 1 d . . .
H23 H 0.8238 0.6741 0.6061 0.035 Uiso 1 1 calc R . .
C24 C 0.68238(17) 0.56065(10) 0.54287(11) 0.0334(5) Uani 1 1 d . . .
H24 H 0.6450 0.5858 0.5705 0.040 Uiso 1 1 calc R . .
C25 C 0.62229(18) 0.53709(11) 0.46862(12) 0.0377(5) Uani 1 1 d . . .
H25 H 0.5447 0.5460 0.4469 0.045 Uiso 1 1 calc R . .
C26 C 0.67762(19) 0.50036(11) 0.42696(12) 0.0399(5) Uani 1 1 d . . .
H26 H 0.6374 0.4847 0.3770 0.048 Uiso 1 1 calc R . .
C27 C 0.79264(19) 0.48679(11) 0.45921(12) 0.0391(5) Uani 1 1 d . . .
H27 H 0.8298 0.4622 0.4308 0.047 Uiso 1 1 calc R . .
C28 C 0.85325(17) 0.50968(10) 0.53401(11) 0.0318(4) Uani 1 1 d . . .
H28 H 0.9306 0.5001 0.5557 0.038 Uiso 1 1 calc R . .
C29 C 0.79849(16) 0.54690(9) 0.57643(10) 0.0268(4) Uani 1 1 d . . .
C30 C 1.01846(16) 0.55711(10) 0.69615(10) 0.0281(4) Uani 1 1 d . . .
C31 C 1.04876(18) 0.49283(10) 0.70877(11) 0.0341(5) Uani 1 1 d . . .
H31 H 0.9921 0.4618 0.6990 0.041 Uiso 1 1 calc R . .
C32 C 1.16261(19) 0.47565(12) 0.73562(12) 0.0438(6) Uani 1 1 d . . .
H32 H 1.1826 0.4329 0.7440 0.053 Uiso 1 1 calc R . .
C33 C 1.24694(19) 0.52134(14) 0.75018(13) 0.0498(6) Uani 1 1 d . . .
H33 H 1.3235 0.5095 0.7700 0.060 Uiso 1 1 calc R . .
C34 C 1.21871(18) 0.58462(13) 0.73554(12) 0.0447(6) Uani 1 1 d . . .
H34 H 1.2761 0.6151 0.7438 0.054 Uiso 1 1 calc R . .
C35 C 1.10384(17) 0.60275(11) 0.70838(11) 0.0354(5) Uani 1 1 d . . .
H35 H 1.0845 0.6454 0.6985 0.042 Uiso 1 1 calc R . .
C36 C 0.84472(16) 0.49602(9) 0.78350(11) 0.0276(4) Uani 1 1 d . . .
C37 C 0.77176(18) 0.44401(10) 0.75620(12) 0.0333(5) Uani 1 1 d . . .
C38 C 0.7966(2) 0.38660(10) 0.79705(14) 0.0426(5) Uani 1 1 d . . .
H38 H 0.7487 0.3519 0.7793 0.051 Uiso 1 1 calc R . .
C39 C 0.8905(2) 0.38011(11) 0.86308(14) 0.0472(6) Uani 1 1 d . . .
H39 H 0.9064 0.3412 0.8892 0.057 Uiso 1 1 calc R . .
C40 C 0.9610(2) 0.43164(11) 0.89043(13) 0.0428(5) Uani 1 1 d . . .
H40 H 1.0242 0.4270 0.9354 0.051 Uiso 1 1 calc R . .
C41 C 0.94002(17) 0.49057(10) 0.85247(11) 0.0324(4) Uani 1 1 d . . .
C42 C 0.6665(2) 0.44834(11) 0.68496(13) 0.0459(6) Uani 1 1 d . . .
H42A H 0.6293 0.4885 0.6855 0.069 Uiso 1 1 calc R . .
H42B H 0.6148 0.4144 0.6867 0.069 Uiso 1 1 calc R . .
H42C H 0.6881 0.4449 0.6373 0.069 Uiso 1 1 calc R . .
C43 C 1.01835(17) 0.54517(11) 0.88556(11) 0.0378(5) Uani 1 1 d . . .
H43A H 1.0530 0.5392 0.9416 0.057 Uiso 1 1 calc R . .
H43B H 0.9753 0.5841 0.8763 0.057 Uiso 1 1 calc R . .
H43C H 1.0770 0.5472 0.8599 0.057 Uiso 1 1 calc R . .
N1 N 0.84901(13) 0.70598(8) 0.78486(9) 0.0283(4) Uani 1 1 d . . .
N2 N 0.81885(13) 0.55689(7) 0.74368(9) 0.0259(3) Uani 1 1 d . . .
P P 0.86964(4) 0.58044(2) 0.67374(3) 0.02433(12) Uani 1 1 d . . .
Sc Sc 0.72919(3) 0.631208(17) 0.77921(2) 0.02477(10) Uani 1 1 d . . .
Si1 Si 0.47112(5) 0.69406(3) 0.62278(3) 0.03514(15) Uani 1 1 d . . .
Si2 Si 0.63367(5) 0.56847(3) 0.93975(4) 0.03890(16) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0278(10) 0.0420(13) 0.0385(11) 0.0063(10) 0.0064(9) -0.0007(9)
C2 0.0309(11) 0.0432(12) 0.0319(10) 0.0032(9) 0.0103(8) 0.0005(9)
C3 0.0504(15) 0.0516(15) 0.0470(14) -0.0007(12) -0.0073(11) 0.0061(12)
C4 0.0573(15) 0.0468(14) 0.0405(13) 0.0086(11) 0.0092(11) -0.0046(12)
C5 0.0594(17) 0.0608(18) 0.0620(17) 0.0068(14) 0.0227(13) 0.0194(13)
C6 0.104(3) 0.0520(18) 0.152(3) -0.025(2) 0.094(3) -0.0224(17)
C7 0.0363(12) 0.0666(17) 0.0424(13) -0.0012(12) 0.0134(10) -0.0027(11)
C8 0.0549(17) 0.112(3) 0.0535(16) 0.0393(17) 0.0264(13) 0.0167(16)
C9 0.0428(12) 0.0303(11) 0.0293(10) -0.0060(8) 0.0143(9) -0.0104(9)
C10 0.0472(13) 0.0339(12) 0.0386(12) -0.0099(9) 0.0186(10) -0.0110(10)
C11 0.0533(15) 0.0467(14) 0.0527(14) -0.0218(12) 0.0220(12) -0.0092(12)
C12 0.0603(17) 0.0556(16) 0.0599(16) -0.0349(13) 0.0162(13) -0.0190(13)
C13 0.0454(14) 0.0572(16) 0.0530(14) -0.0238(13) 0.0107(11) -0.0160(12)
C14 0.0399(12) 0.0407(13) 0.0351(11) -0.0087(10) 0.0121(9) -0.0126(10)
C15 0.0441(13) 0.0325(12) 0.0472(13) -0.0135(10) 0.0203(10) -0.0083(10)
C16 0.0553(16) 0.0501(15) 0.0651(16) -0.0052(13) 0.0326(13) -0.0040(12)
C17 0.0535(15) 0.0394(13) 0.0585(15) -0.0086(12) 0.0173(12) -0.0048(11)
C18 0.0344(11) 0.0447(13) 0.0358(11) -0.0095(10) 0.0065(9) -0.0095(10)
C19 0.0524(15) 0.0589(17) 0.0456(14) -0.0033(12) 0.0024(11) -0.0097(13)
C20 0.0451(14) 0.0654(18) 0.0525(15) -0.0064(13) 0.0161(11) -0.0133(12)
C21 0.0234(9) 0.0289(10) 0.0300(10) -0.0002(8) 0.0069(8) -0.0038(8)
C22 0.0474(13) 0.0328(12) 0.0373(11) 0.0007(9) 0.0147(10) -0.0073(10)
C23 0.0342(10) 0.0287(10) 0.0221(9) 0.0026(8) 0.0046(8) 0.0031(8)
C24 0.0341(11) 0.0387(12) 0.0264(10) -0.0012(9) 0.0076(8) 0.0024(9)
C25 0.0314(11) 0.0467(13) 0.0290(10) 0.0012(9) 0.0003(8) -0.0036(9)
C26 0.0461(13) 0.0438(13) 0.0249(10) -0.0048(9) 0.0035(9) -0.0090(10)
C27 0.0469(13) 0.0402(12) 0.0295(10) -0.0082(9) 0.0108(9) -0.0001(10)
C28 0.0336(11) 0.0338(11) 0.0267(10) -0.0013(8) 0.0075(8) 0.0004(9)
C29 0.0305(10) 0.0274(10) 0.0213(9) 0.0015(8) 0.0063(7) -0.0027(8)
C30 0.0270(10) 0.0388(11) 0.0177(8) -0.0012(8) 0.0057(7) 0.0036(8)
C31 0.0363(11) 0.0405(12) 0.0269(10) 0.0019(9) 0.0119(8) 0.0066(9)
C32 0.0443(13) 0.0564(15) 0.0315(11) 0.0069(10) 0.0127(9) 0.0181(12)
C33 0.0301(12) 0.085(2) 0.0307(11) 0.0009(12) 0.0044(9) 0.0168(13)
C34 0.0299(11) 0.0692(17) 0.0330(11) -0.0088(11) 0.0067(9) -0.0047(11)
C35 0.0326(11) 0.0463(13) 0.0271(10) -0.0044(9) 0.0088(8) -0.0014(9)
C36 0.0310(10) 0.0306(10) 0.0235(9) 0.0024(8) 0.0117(8) 0.0042(8)
C37 0.0394(11) 0.0318(11) 0.0321(10) -0.0014(9) 0.0160(9) -0.0010(9)
C38 0.0561(15) 0.0315(12) 0.0465(13) 0.0001(10) 0.0251(11) -0.0014(10)
C39 0.0664(16) 0.0349(13) 0.0491(14) 0.0150(11) 0.0308(12) 0.0143(12)
C40 0.0473(13) 0.0518(15) 0.0317(11) 0.0120(10) 0.0157(10) 0.0153(11)
C41 0.0346(11) 0.0404(12) 0.0243(9) 0.0031(9) 0.0121(8) 0.0066(9)
C42 0.0472(13) 0.0425(13) 0.0432(13) -0.0044(11) 0.0064(10) -0.0151(11)
C43 0.0323(11) 0.0533(14) 0.0246(10) 0.0018(9) 0.0039(8) 0.0039(10)
N1 0.0313(9) 0.0280(9) 0.0276(8) -0.0057(7) 0.0117(7) -0.0076(7)
N2 0.0274(8) 0.0275(8) 0.0219(7) 0.0013(6) 0.0062(6) 0.0009(7)
P 0.0248(2) 0.0272(3) 0.0198(2) -0.00089(19) 0.00496(18) 0.0007(2)
Sc 0.02381(19) 0.0249(2) 0.02515(19) 0.00062(14) 0.00679(14) -0.00167(14)
Si1 0.0331(3) 0.0349(3) 0.0337(3) 0.0039(2) 0.0045(2) 0.0043(2)
Si2 0.0384(3) 0.0428(4) 0.0416(3) 0.0049(3) 0.0213(3) 0.0004(3)

_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 Si1 1.857(2) . ?
C1 Sc 2.237(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 Si2 1.842(2) . ?
C2 Sc 2.199(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 Si1 1.874(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 Si1 1.867(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 Si1 1.870(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 Si2 1.867(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si2 1.866(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 Si2 1.877(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.409(3) . ?
C9 C10 1.415(3) . ?
C9 N1 1.439(2) . ?
C10 C11 1.396(3) . ?
C10 C15 1.521(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 C18 1.519(3) . ?
C15 C17 1.533(3) . ?
C15 C16 1.537(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.530(3) . ?
C18 C19 1.532(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N1 1.345(2) . ?
C21 C23 1.391(3) . ?
C21 C22 1.516(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 P 1.743(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(3) . ?
C24 C29 1.395(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9300 . ?
C29 P 1.8166(18) . ?
C30 C35 1.387(3) . ?
C30 C31 1.401(3) . ?
C30 P 1.8117(19) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.401(3) . ?
C36 C41 1.413(3) . ?
C36 N2 1.448(2) . ?
C37 C38 1.391(3) . ?
C37 C42 1.507(3) . ?
C38 C39 1.373(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(3) . ?
C40 H40 0.9300 . ?
C41 C43 1.496(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 Sc 2.1316(16) . ?
N2 P 1.6204(16) . ?
N2 Sc 2.1113(16) . ?

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
Si1 C1 Sc 132.51(11) . . ?
Si1 C1 H1A 104.1 . . ?
Sc C1 H1A 104.1 . . ?
Si1 C1 H1B 104.1 . . ?
Sc C1 H1B 104.1 . . ?
H1A C1 H1B 105.5 . . ?
Si2 C2 Sc 127.52(11) . . ?
Si2 C2 H2A 105.4 . . ?
Sc C2 H2A 105.4 . . ?
Si2 C2 H2B 105.4 . . ?
Sc C2 H2B 105.4 . . ?
H2A C2 H2B 106.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.57(18) . . ?
C14 C9 N1 118.87(18) . . ?
C10 C9 N1 120.49(18) . . ?
C11 C10 C9 118.2(2) . . ?
C11 C10 C15 118.0(2) . . ?
C9 C10 C15 123.82(18) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 118.2(2) . . ?
C13 C14 C18 119.0(2) . . ?
C9 C14 C18 122.81(18) . . ?
C10 C15 C17 111.97(18) . . ?
C10 C15 C16 111.9(2) . . ?
C17 C15 C16 109.5(2) . . ?
C10 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 111.9(2) . . ?
C14 C18 C19 111.88(19) . . ?
C20 C18 C19 109.62(19) . . ?
C14 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C23 122.48(17) . . ?
N1 C21 C22 120.15(17) . . ?
C23 C21 C22 117.22(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 P 132.60(15) . . ?
C21 C23 H23 113.7 . . ?
P C23 H23 113.7 . . ?
C25 C24 C29 120.53(19) . . ?
C25 C24 H24 119.7 . . ?
C29 C24 H24 119.7 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.10(19) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.11(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 119.00(17) . . ?
C28 C29 P 123.87(15) . . ?
C24 C29 P 117.13(15) . . ?
C35 C30 C31 119.42(18) . . ?
C35 C30 P 120.55(16) . . ?
C31 C30 P 119.74(15) . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 119.9(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C41 120.47(18) . . ?
C37 C36 N2 119.95(17) . . ?
C41 C36 N2 119.48(17) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 118.9(2) . . ?
C36 C37 C42 122.36(18) . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 121.7(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 118.0(2) . . ?
C40 C41 C43 119.38(19) . . ?
C36 C41 C43 122.59(18) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C21 N1 C9 120.23(16) . . ?
C21 N1 Sc 107.47(12) . . ?
C9 N1 Sc 129.66(12) . . ?
C36 N2 P 124.20(13) . . ?
C36 N2 Sc 124.46(11) . . ?
P N2 Sc 110.84(8) . . ?
N2 P C23 109.59(9) . . ?
N2 P C30 110.18(8) . . ?
C23 P C30 113.38(9) . . ?
N2 P C29 114.70(9) . . ?
C23 P C29 103.61(9) . . ?
C30 P C29 105.28(9) . . ?
N2 Sc N1 98.39(6) . . ?
N2 Sc C2 106.27(7) . . ?
N1 Sc C2 105.37(7) . . ?
N2 Sc C1 110.96(7) . . ?
N1 Sc C1 122.19(7) . . ?
C2 Sc C1 111.95(8) . . ?
C1 Si1 C4 113.23(10) . . ?
C1 Si1 C5 110.00(11) . . ?
C4 Si1 C5 107.95(13) . . ?
C1 Si1 C3 113.33(11) . . ?
C4 Si1 C3 103.67(12) . . ?
C5 Si1 C3 108.30(13) . . ?
C2 Si2 C7 112.02(11) . . ?
C2 Si2 C6 108.28(12) . . ?
C7 Si2 C6 108.89(15) . . ?
C2 Si2 C8 112.50(12) . . ?
C7 Si2 C8 106.06(12) . . ?
C6 Si2 C8 109.01(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.052