#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/20/4102091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4102091
loop_
_publ_author_name
'Benjamin F. Wicker'
'Jennifer Scott'
'José G. Andino'
'Xinfeng Gao'
'Hyunsoo Park'
'Maren Pink'
'Daniel J. Mindiola'
_publ_section_title
;
 Phosphinidene Complexes of Scandium: Powerful PAr Group-Transfer Vehicles
 to Organic and Inorganic Substrates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3691
_journal_page_last               3693
_journal_paper_doi               10.1021/ja100214e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C50 H65 Br Li N P3 Sc, C5 H12'
_chemical_formula_sum            'C55 H77 Br Li N P3 Sc'
_chemical_formula_weight         976.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.417(6)
_cell_angle_beta                 93.967(7)
_cell_angle_gamma                93.815(7)
_cell_formula_units_Z            2
_cell_length_a                   12.396(5)
_cell_length_b                   14.179(6)
_cell_length_c                   15.666(6)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     2727.2(19)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
'0.30 degree frames measured for 90 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39032
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9491
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+10.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                6135
_reflns_number_total             9491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100214e_si_002.cif
_cod_data_source_block           08144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4102091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.38939(6) 0.06082(5) 0.29845(5) 0.0462(2) Uani 1 1 d . A .
Sc1 Sc 0.38010(9) 0.22539(8) 0.22627(7) 0.0277(3) Uani 1 1 d D . .
Li1 Li 0.2771(10) 0.1630(8) 0.3894(7) 0.043(3) Uani 1 1 d . A .
P2 P 0.58954(13) 0.27575(11) 0.28405(10) 0.0285(4) Uani 1 1 d . A .
P3 P 0.26067(14) 0.30599(12) 0.31089(10) 0.0328(4) Uani 1 1 d . A .
N1 N 0.4593(4) 0.2856(3) 0.1236(3) 0.0278(11) Uani 1 1 d . A .
P1 P 0.2642(7) 0.1515(6) 0.0787(5) 0.0273(11) Uani 0.698(12) 1 d PD A 1
C1 C 0.2377(10) 0.0227(8) 0.0513(11) 0.043(3) Uani 0.698(12) 1 d PD A 1
H1 H 0.2078 0.0139 -0.0101 0.052 Uiso 0.698(12) 1 calc PR A 1
C2 C 0.1530(15) -0.0210(13) 0.1020(17) 0.095(7) Uani 0.698(12) 1 d PD A 1
H2A H 0.1435 -0.0895 0.0851 0.143 Uiso 0.698(12) 1 calc PR A 1
H2B H 0.0843 0.0075 0.0906 0.143 Uiso 0.698(12) 1 calc PR A 1
H2C H 0.1759 -0.0096 0.1634 0.143 Uiso 0.698(12) 1 calc PR A 1
C3 C 0.3400(12) -0.0283(10) 0.0548(12) 0.055(4) Uani 0.698(12) 1 d PD A 1
H3A H 0.3226 -0.0962 0.0375 0.082 Uiso 0.698(12) 1 calc PR A 1
H3B H 0.3742 -0.0198 0.1135 0.082 Uiso 0.698(12) 1 calc PR A 1
H3C H 0.3899 -0.0024 0.0155 0.082 Uiso 0.698(12) 1 calc PR A 1
C4 C 0.1394(11) 0.2088(9) 0.0454(14) 0.041(3) Uani 0.698(12) 1 d PD A 1
H4 H 0.1123 0.1795 -0.0134 0.050 Uiso 0.698(12) 1 calc PR A 1
C5 C 0.0471(9) 0.2001(10) 0.1045(8) 0.073(4) Uani 0.698(12) 1 d PD A 1
H5A H -0.0148 0.2321 0.0818 0.110 Uiso 0.698(12) 1 calc PR A 1
H5B H 0.0715 0.2297 0.1622 0.110 Uiso 0.698(12) 1 calc PR A 1
H5C H 0.0252 0.1328 0.1073 0.110 Uiso 0.698(12) 1 calc PR A 1
C6 C 0.168(2) 0.3149(10) 0.040(3) 0.069(4) Uani 0.698(12) 1 d PDU A 1
H6A H 0.1042 0.3441 0.0170 0.104 Uiso 0.698(12) 1 calc PR A 1
H6B H 0.2272 0.3227 0.0026 0.104 Uiso 0.698(12) 1 calc PR A 1
H6C H 0.1908 0.3458 0.0979 0.104 Uiso 0.698(12) 1 calc PR A 1
P1D P 0.2500(17) 0.1675(15) 0.0819(13) 0.0273(11) Uani 0.302(12) 1 d PD A 2
C1D C 0.204(2) 0.0416(18) 0.051(3) 0.043(3) Uani 0.302(12) 1 d PD A 2
H1D H 0.1757 0.0378 -0.0105 0.052 Uiso 0.302(12) 1 calc PR A 2
C2D C 0.111(3) 0.010(3) 0.099(5) 0.095(7) Uani 0.302(12) 1 d PD A 2
H2DA H 0.0848 -0.0549 0.0780 0.143 Uiso 0.302(12) 1 calc PR A 2
H2DB H 0.0519 0.0525 0.0913 0.143 Uiso 0.302(12) 1 calc PR A 2
H2DC H 0.1337 0.0133 0.1608 0.143 Uiso 0.302(12) 1 calc PR A 2
C3D C 0.294(3) -0.023(2) 0.054(3) 0.055(4) Uani 0.302(12) 1 d PD A 2
H3DA H 0.2647 -0.0882 0.0581 0.082 Uiso 0.302(12) 1 calc PR A 2
H3DB H 0.3453 -0.0025 0.1037 0.082 Uiso 0.302(12) 1 calc PR A 2
H3DC H 0.3325 -0.0214 0.0011 0.082 Uiso 0.302(12) 1 calc PR A 2
C4D C 0.140(3) 0.240(2) 0.049(3) 0.041(3) Uani 0.302(12) 1 d PD A 2
H4D H 0.0837 0.2386 0.0916 0.050 Uiso 0.302(12) 1 calc PR A 2
C5D C 0.085(2) 0.207(2) -0.0399(17) 0.073(4) Uani 0.302(12) 1 d PD A 2
H5DA H 0.0263 0.2479 -0.0531 0.110 Uiso 0.302(12) 1 calc PR A 2
H5DB H 0.0546 0.1413 -0.0405 0.110 Uiso 0.302(12) 1 calc PR A 2
H5DC H 0.1380 0.2105 -0.0830 0.110 Uiso 0.302(12) 1 calc PR A 2
C6D C 0.184(5) 0.343(2) 0.047(7) 0.069(4) Uani 0.302(12) 1 d PDU A 2
H6DA H 0.1244 0.3831 0.0347 0.104 Uiso 0.302(12) 1 calc PR A 2
H6DB H 0.2359 0.3469 0.0029 0.104 Uiso 0.302(12) 1 calc PR A 2
H6DC H 0.2210 0.3664 0.1035 0.104 Uiso 0.302(12) 1 calc PR A 2
C7 C 0.3579(5) 0.1876(4) 0.0042(4) 0.0294(13) Uani 1 1 d . . .
C8 C 0.3465(5) 0.1521(5) -0.0823(4) 0.0359(15) Uani 1 1 d . A .
H8 H 0.2834 0.1128 -0.1032 0.043 Uiso 1 1 calc R . .
C9 C 0.4253(5) 0.1727(5) -0.1394(4) 0.0377(15) Uani 1 1 d . . .
C10 C 0.4116(6) 0.1339(6) -0.2328(4) 0.0493(19) Uani 1 1 d . A .
H10A H 0.4822 0.1369 -0.2574 0.074 Uiso 1 1 calc R . .
H10B H 0.3620 0.1719 -0.2642 0.074 Uiso 1 1 calc R . .
H10C H 0.3816 0.0678 -0.2376 0.074 Uiso 1 1 calc R . .
C11 C 0.5156(5) 0.2297(5) -0.1062(4) 0.0382(16) Uani 1 1 d . A .
H11 H 0.5712 0.2436 -0.1429 0.046 Uiso 1 1 calc R . .
C12 C 0.5279(5) 0.2672(5) -0.0210(4) 0.0351(15) Uani 1 1 d . . .
H12 H 0.5916 0.3062 -0.0008 0.042 Uiso 1 1 calc R A .
C13 C 0.4489(5) 0.2493(4) 0.0363(4) 0.0289(13) Uani 1 1 d . A .
C14 C 0.5298(5) 0.3684(4) 0.1453(4) 0.0282(13) Uani 1 1 d . . .
C15 C 0.5256(5) 0.4487(4) 0.0996(4) 0.0316(14) Uani 1 1 d . A .
H15 H 0.4728 0.4486 0.0527 0.038 Uiso 1 1 calc R . .
C16 C 0.5965(5) 0.5277(5) 0.1212(4) 0.0355(15) Uani 1 1 d . . .
H16A H 0.5914 0.5808 0.0888 0.043 Uiso 1 1 calc R A .
C17 C 0.6758(5) 0.5317(4) 0.1899(4) 0.0314(14) Uani 1 1 d . A .
C18 C 0.7551(6) 0.6183(5) 0.2106(5) 0.0439(17) Uani 1 1 d . . .
H18A H 0.7809 0.6233 0.2715 0.066 Uiso 1 1 calc R A .
H18B H 0.7188 0.6755 0.1985 0.066 Uiso 1 1 calc R . .
H18C H 0.8168 0.6122 0.1751 0.066 Uiso 1 1 calc R . .
C19 C 0.6759(5) 0.4548(4) 0.2382(4) 0.0314(14) Uani 1 1 d . . .
H19 H 0.7265 0.4571 0.2868 0.038 Uiso 1 1 calc R A .
C20 C 0.6043(4) 0.3735(4) 0.2181(4) 0.0264(13) Uani 1 1 d . A .
C21 C 0.6911(5) 0.1919(5) 0.2516(4) 0.0368(15) Uani 1 1 d . . .
H21 H 0.6940 0.1447 0.2951 0.044 Uiso 1 1 calc R A .
C22 C 0.6541(6) 0.1365(5) 0.1648(5) 0.0496(18) Uani 1 1 d . A .
H22A H 0.7076 0.0912 0.1493 0.074 Uiso 1 1 calc R . .
H22B H 0.6473 0.1808 0.1206 0.074 Uiso 1 1 calc R . .
H22C H 0.5837 0.1021 0.1688 0.074 Uiso 1 1 calc R . .
C23 C 0.8054(6) 0.2378(6) 0.2507(6) 0.062(2) Uani 1 1 d . A .
H23A H 0.8554 0.1886 0.2379 0.094 Uiso 1 1 calc R . .
H23B H 0.8276 0.2722 0.3070 0.094 Uiso 1 1 calc R . .
H23C H 0.8068 0.2823 0.2065 0.094 Uiso 1 1 calc R . .
C24 C 0.6402(5) 0.3269(4) 0.3933(4) 0.0324(14) Uani 1 1 d . . .
H24 H 0.7170 0.3525 0.3913 0.039 Uiso 1 1 calc R A .
C25 C 0.6382(7) 0.2500(5) 0.4547(4) 0.056(2) Uani 1 1 d . A .
H25A H 0.6594 0.2786 0.5134 0.084 Uiso 1 1 calc R . .
H25B H 0.6890 0.2028 0.4379 0.084 Uiso 1 1 calc R . .
H25C H 0.5648 0.2191 0.4524 0.084 Uiso 1 1 calc R . .
C26 C 0.5735(5) 0.4085(5) 0.4230(4) 0.0378(15) Uani 1 1 d . A .
H26A H 0.5961 0.4310 0.4830 0.057 Uiso 1 1 calc R . .
H26B H 0.4965 0.3865 0.4181 0.057 Uiso 1 1 calc R . .
H26C H 0.5849 0.4607 0.3870 0.057 Uiso 1 1 calc R . .
C27 C 0.2057(5) 0.3914(4) 0.3863(4) 0.0289(13) Uani 1 1 d . . .
C28 C 0.1856(4) 0.3684(4) 0.4703(4) 0.0279(13) Uani 1 1 d . A .
C29 C 0.1492(5) 0.4355(4) 0.5295(4) 0.0338(14) Uani 1 1 d . . .
H29 H 0.1369 0.4193 0.5857 0.041 Uiso 1 1 calc R A .
C30 C 0.1308(5) 0.5251(5) 0.5084(4) 0.0375(15) Uani 1 1 d . A .
H30 H 0.1072 0.5709 0.5499 0.045 Uiso 1 1 calc R . .
C31 C 0.1468(5) 0.5483(4) 0.4257(4) 0.0321(14) Uani 1 1 d . . .
H31 H 0.1337 0.6103 0.4111 0.039 Uiso 1 1 calc R A .
C32 C 0.1817(5) 0.4823(4) 0.3642(4) 0.0294(13) Uani 1 1 d . A .
C33 C 0.1857(5) 0.5096(4) 0.2735(4) 0.0298(13) Uani 1 1 d . . .
C34 C 0.0875(5) 0.5034(4) 0.2224(4) 0.0326(14) Uani 1 1 d . A .
C35 C 0.0867(5) 0.5355(5) 0.1405(4) 0.0402(16) Uani 1 1 d . . .
H35 H 0.0199 0.5333 0.1065 0.048 Uiso 1 1 calc R A .
C36 C 0.1806(5) 0.5703(5) 0.1078(4) 0.0417(17) Uani 1 1 d . A .
C37 C 0.2765(5) 0.5725(5) 0.1580(4) 0.0370(15) Uani 1 1 d . . .
H37 H 0.3418 0.5938 0.1352 0.044 Uiso 1 1 calc R A .
C38 C 0.2813(5) 0.5444(4) 0.2416(4) 0.0328(14) Uani 1 1 d . A .
C39 C -0.0150(5) 0.4597(5) 0.2523(4) 0.0449(18) Uani 1 1 d . . .
H39A H -0.0041 0.3946 0.2653 0.067 Uiso 1 1 calc R A .
H39B H -0.0738 0.4588 0.2070 0.067 Uiso 1 1 calc R . .
H39C H -0.0340 0.4972 0.3042 0.067 Uiso 1 1 calc R . .
C40 C 0.1782(6) 0.6034(7) 0.0190(5) 0.062(2) Uani 1 1 d . . .
H40A H 0.1071 0.5847 -0.0115 0.094 Uiso 1 1 calc R A .
H40B H 0.2348 0.5744 -0.0130 0.094 Uiso 1 1 calc R . .
H40C H 0.1910 0.6728 0.0236 0.094 Uiso 1 1 calc R . .
C41 C 0.3871(5) 0.5527(5) 0.2950(4) 0.0400(16) Uani 1 1 d . . .
H41A H 0.3826 0.5971 0.3463 0.060 Uiso 1 1 calc R A .
H41B H 0.4450 0.5763 0.2612 0.060 Uiso 1 1 calc R . .
H41C H 0.4031 0.4902 0.3124 0.060 Uiso 1 1 calc R . .
C42 C 0.1990(5) 0.2696(4) 0.4932(4) 0.0296(13) Uani 1 1 d . . .
C43 C 0.1171(5) 0.1973(5) 0.4674(4) 0.0377(15) Uani 1 1 d . A .
C44 C 0.1355(6) 0.1032(5) 0.4800(4) 0.0428(17) Uani 1 1 d . . .
H44 H 0.0809 0.0512 0.4548 0.051 Uiso 1 1 calc R A .
C45 C 0.2327(6) 0.0796(5) 0.5205(4) 0.0446(17) Uani 1 1 d . A .
C46 C 0.3105(6) 0.1526(5) 0.5492(4) 0.0390(16) Uani 1 1 d . . .
H46 H 0.3834 0.1365 0.5724 0.047 Uiso 1 1 calc R A .
C47 C 0.2935(5) 0.2469(4) 0.5388(4) 0.0330(14) Uani 1 1 d . A .
C48 C 0.0120(5) 0.2191(5) 0.4207(5) 0.0491(18) Uani 1 1 d . . .
H48A H -0.0219 0.2684 0.4555 0.074 Uiso 1 1 calc R A .
H48B H -0.0372 0.1615 0.4112 0.074 Uiso 1 1 calc R . .
H48C H 0.0270 0.2416 0.3651 0.074 Uiso 1 1 calc R . .
C49 C 0.2547(8) -0.0229(5) 0.5306(5) 0.061(2) Uani 1 1 d . . .
H49A H 0.1869 -0.0587 0.5399 0.092 Uiso 1 1 calc R A .
H49B H 0.3071 -0.0252 0.5799 0.092 Uiso 1 1 calc R . .
H49C H 0.2841 -0.0509 0.4783 0.092 Uiso 1 1 calc R . .
C50 C 0.3803(5) 0.3232(5) 0.5731(4) 0.0412(16) Uani 1 1 d . . .
H50A H 0.3573 0.3581 0.6250 0.062 Uiso 1 1 calc R A .
H50B H 0.3922 0.3672 0.5295 0.062 Uiso 1 1 calc R . .
H50C H 0.4479 0.2940 0.5873 0.062 Uiso 1 1 calc R . .
C1S C -0.0889(12) 0.9569(9) 0.2629(9) 0.095(5) Uiso 0.801(18) 1 d PDU B 1
H1S1 H -0.1640 0.9718 0.2703 0.142 Uiso 0.801(18) 1 calc PR B 1
H1S2 H -0.0684 0.9739 0.2067 0.142 Uiso 0.801(18) 1 calc PR B 1
H1S3 H -0.0407 0.9930 0.3084 0.142 Uiso 0.801(18) 1 calc PR B 1
C2S C -0.0797(15) 0.8572(12) 0.2675(13) 0.132(6) Uiso 0.801(18) 1 d PDU B 1
H2S1 H -0.1340 0.8243 0.2235 0.158 Uiso 0.801(18) 1 calc PR B 1
H2S2 H -0.1048 0.8434 0.3240 0.158 Uiso 0.801(18) 1 calc PR B 1
C3S C 0.0192(13) 0.8088(15) 0.2583(14) 0.151(7) Uiso 0.801(18) 1 d PDU B 1
H3S1 H 0.0009 0.7407 0.2637 0.182 Uiso 0.801(18) 1 calc PR B 1
H3S2 H 0.0393 0.8134 0.1987 0.182 Uiso 0.801(18) 1 calc PR B 1
C4S C 0.1157(15) 0.8374(15) 0.3148(14) 0.149(7) Uiso 0.801(18) 1 d PDU B 1
H4S1 H 0.1301 0.9066 0.3128 0.178 Uiso 0.801(18) 1 calc PR B 1
H4S2 H 0.0965 0.8282 0.3739 0.178 Uiso 0.801(18) 1 calc PR B 1
C5S C 0.2168(14) 0.7955(13) 0.3040(11) 0.109(5) Uiso 0.801(18) 1 d PDU B 1
H5S1 H 0.2710 0.8238 0.3493 0.164 Uiso 0.801(18) 1 calc PR B 1
H5S2 H 0.2417 0.8072 0.2476 0.164 Uiso 0.801(18) 1 calc PR B 1
H5S3 H 0.2068 0.7269 0.3077 0.164 Uiso 0.801(18) 1 calc PR B 1
C1E C -0.012(6) 0.915(4) 0.292(5) 0.14(2) Uiso 0.199(18) 1 d PDU B 2
H1E1 H -0.0870 0.9337 0.2865 0.211 Uiso 0.199(18) 1 calc PR B 2
H1E2 H 0.0220 0.9240 0.2383 0.211 Uiso 0.199(18) 1 calc PR B 2
H1E3 H 0.0285 0.9531 0.3399 0.211 Uiso 0.199(18) 1 calc PR B 2
C2E C -0.014(5) 0.815(4) 0.306(6) 0.139(19) Uiso 0.199(18) 1 d PDU B 2
H2E1 H -0.0704 0.7809 0.2652 0.166 Uiso 0.199(18) 1 calc PR B 2
H2E2 H -0.0389 0.8104 0.3646 0.166 Uiso 0.199(18) 1 calc PR B 2
C3E C 0.083(4) 0.764(4) 0.301(5) 0.135(18) Uiso 0.199(18) 1 d PDU B 2
H3E1 H 0.1077 0.7532 0.3605 0.162 Uiso 0.199(18) 1 calc PR B 2
H3E2 H 0.0600 0.7005 0.2706 0.162 Uiso 0.199(18) 1 calc PR B 2
C4E C 0.178(4) 0.799(6) 0.261(3) 0.137(18) Uiso 0.199(18) 1 d PDU B 2
H4E1 H 0.1809 0.7580 0.2068 0.165 Uiso 0.199(18) 1 calc PR B 2
H4E2 H 0.1628 0.8630 0.2450 0.165 Uiso 0.199(18) 1 calc PR B 2
C5E C 0.285(4) 0.807(5) 0.304(4) 0.115(19) Uiso 0.199(18) 1 d PDU B 2
H5E1 H 0.3380 0.8217 0.2627 0.172 Uiso 0.199(18) 1 calc PR B 2
H5E2 H 0.2996 0.7473 0.3272 0.172 Uiso 0.199(18) 1 calc PR B 2
H5E3 H 0.2897 0.8585 0.3509 0.172 Uiso 0.199(18) 1 calc PR B 2
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'
Li Li -0.0003 0.0001 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Li1 Br1 Sc1 73.6(2) . . ?
N1 Sc1 P3 123.60(15) . . ?
N1 Sc1 Br1 134.40(14) . . ?
P3 Sc1 Br1 101.93(6) . . ?
N1 Sc1 P1D 74.8(7) . . ?
P3 Sc1 P1D 101.3(5) . . ?
Br1 Sc1 P1D 100.5(5) . . ?
N1 Sc1 P2 72.37(13) . . ?
P3 Sc1 P2 111.11(7) . . ?
Br1 Sc1 P2 90.26(5) . . ?
P1D Sc1 P2 142.8(6) . . ?
N1 Sc1 P1 74.3(3) . . ?
P3 Sc1 P1 106.94(18) . . ?
Br1 Sc1 P1 96.4(2) . . ?
P1D Sc1 P1 6.3(5) . . ?
P2 Sc1 P1 139.0(2) . . ?
N1 Sc1 Li1 172.4(3) . . ?
P3 Sc1 Li1 51.9(2) . . ?
Br1 Sc1 Li1 50.3(2) . . ?
P1D Sc1 Li1 111.3(7) . . ?
P2 Sc1 Li1 103.0(2) . . ?
P1 Sc1 Li1 112.3(3) . . ?
C42 Li1 C43 33.6(3) . . ?
C42 Li1 P3 78.2(4) . . ?
C43 Li1 P3 91.6(4) . . ?
C42 Li1 C44 59.2(3) . . ?
C43 Li1 C44 32.9(3) . . ?
P3 Li1 C44 123.2(5) . . ?
C42 Li1 Br1 169.5(6) . . ?
C43 Li1 Br1 154.6(6) . . ?
P3 Li1 Br1 103.8(4) . . ?
C44 Li1 Br1 125.0(5) . . ?
C42 Li1 C47 33.0(3) . . ?
C43 Li1 C47 58.2(3) . . ?
P3 Li1 C47 97.2(4) . . ?
C44 Li1 C47 67.4(4) . . ?
Br1 Li1 C47 137.1(5) . . ?
C42 Li1 C46 58.5(3) . . ?
C43 Li1 C46 67.8(4) . . ?
P3 Li1 C46 128.9(5) . . ?
C44 Li1 C46 56.8(3) . . ?
Br1 Li1 C46 114.4(4) . . ?
C47 Li1 C46 32.0(2) . . ?
C42 Li1 C45 69.4(4) . . ?
C43 Li1 C45 58.5(3) . . ?
P3 Li1 C45 147.3(5) . . ?
C44 Li1 C45 32.3(3) . . ?
Br1 Li1 C45 108.9(4) . . ?
C47 Li1 C45 57.4(3) . . ?
C46 Li1 C45 31.8(3) . . ?
C42 Li1 Sc1 124.2(4) . . ?
C43 Li1 Sc1 137.2(4) . . ?
P3 Li1 Sc1 47.8(2) . . ?
C44 Li1 Sc1 158.6(5) . . ?
Br1 Li1 Sc1 56.2(2) . . ?
C47 Li1 Sc1 128.5(5) . . ?
C46 Li1 Sc1 144.5(5) . . ?
C45 Li1 Sc1 164.3(5) . . ?
C20 P2 C24 104.6(3) . . ?
C20 P2 C21 106.4(3) . . ?
C24 P2 C21 104.5(3) . . ?
C20 P2 Sc1 94.74(19) . . ?
C24 P2 Sc1 127.0(2) . . ?
C21 P2 Sc1 116.6(2) . . ?
C27 P3 Sc1 162.4(2) . . ?
C27 P3 Li1 104.5(3) . . ?
Sc1 P3 Li1 80.3(3) . . ?
C13 N1 C14 116.4(5) . . ?
C13 N1 Sc1 126.0(4) . . ?
C14 N1 Sc1 117.6(4) . . ?
C7 P1 C1 104.6(6) . . ?
C7 P1 C4 103.1(8) . . ?
C1 P1 C4 107.6(6) . . ?
C7 P1 Sc1 98.1(4) . . ?
C1 P1 Sc1 121.9(6) . . ?
C4 P1 Sc1 118.0(6) . . ?
C2 C1 C3 112.1(11) . . ?
C2 C1 P1 113.4(10) . . ?
C3 C1 P1 112.1(8) . . ?
C2 C1 H1 106.2 . . ?
C3 C1 H1 106.2 . . ?
P1 C1 H1 106.2 . . ?
C5 C4 C6 107.6(18) . . ?
C5 C4 P1 115.4(12) . . ?
C6 C4 P1 109.2(9) . . ?
C5 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
P1 C4 H4 108.2 . . ?
C1D P1D C4D 107.8(14) . . ?
C1D P1D C7 101.7(14) . . ?
C4D P1D C7 105(2) . . ?
C1D P1D Sc1 122.5(16) . . ?
C4D P1D Sc1 119.7(14) . . ?
C7 P1D Sc1 95.6(8) . . ?
C2D C1D C3D 113(2) . . ?
C2D C1D P1D 112(2) . . ?
C3D C1D P1D 113(2) . . ?
C2D C1D H1D 105.9 . . ?
C3D C1D H1D 105.9 . . ?
P1D C1D H1D 105.9 . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C1D C3D H3DA 109.5 . . ?
C1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
C1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C5D C4D C6D 108(3) . . ?
C5D C4D P1D 114(2) . . ?
C6D C4D P1D 110(2) . . ?
C5D C4D H4D 108.5 . . ?
C6D C4D H4D 108.5 . . ?
P1D C4D H4D 108.5 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C4D C6D H6DA 109.5 . . ?
C4D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C4D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C8 C7 C13 120.0(5) . . ?
C8 C7 P1 121.8(5) . . ?
C13 C7 P1 118.1(5) . . ?
C8 C7 P1D 123.5(6) . . ?
C13 C7 P1D 116.2(6) . . ?
P1 C7 P1D 8.6(8) . . ?
C7 C8 C9 122.1(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C11 C9 C8 117.0(6) . . ?
C11 C9 C10 121.6(6) . . ?
C8 C9 C10 121.4(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 122.0(6) . . ?
C9 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 N1 123.1(5) . . ?
C12 C13 C7 117.0(6) . . ?
N1 C13 C7 119.7(5) . . ?
C15 C14 C20 117.7(5) . . ?
C15 C14 N1 122.7(5) . . ?
C20 C14 N1 119.5(5) . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C19 C17 C16 117.0(6) . . ?
C19 C17 C18 122.5(5) . . ?
C16 C17 C18 120.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 122.7(6) . . ?
C17 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C14 119.3(5) . . ?
C19 C20 P2 125.3(4) . . ?
C14 C20 P2 115.1(4) . . ?
C23 C21 C22 111.0(6) . . ?
C23 C21 P2 114.2(5) . . ?
C22 C21 P2 110.4(4) . . ?
C23 C21 H21 106.9 . . ?
C22 C21 H21 106.9 . . ?
P2 C21 H21 106.9 . . ?
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 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.6(6) . . ?
C25 C24 P2 110.0(5) . . ?
C26 C24 P2 110.1(4) . . ?
C25 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
P2 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.8(5) . . ?
C32 C27 P3 121.7(5) . . ?
C28 C27 P3 120.5(4) . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 C42 120.1(5) . . ?
C27 C28 C42 119.4(5) . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 120.0(6) . . ?
C31 C32 C33 117.7(5) . . ?
C27 C32 C33 122.2(5) . . ?
C38 C33 C34 120.1(6) . . ?
C38 C33 C32 122.4(5) . . ?
C34 C33 C32 117.4(5) . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 C39 119.7(6) . . ?
C33 C34 C39 121.3(6) . . ?
C36 C35 C34 121.8(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 118.1(6) . . ?
C37 C36 C40 121.0(6) . . ?
C35 C36 C40 120.9(6) . . ?
C36 C37 C38 122.4(6) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C37 118.5(5) . . ?
C33 C38 C41 121.3(6) . . ?
C37 C38 C41 120.2(6) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 118.9(6) . . ?
C47 C42 C28 121.1(5) . . ?
C43 C42 C28 120.0(5) . . ?
C47 C42 Li1 77.5(4) . . ?
C43 C42 Li1 74.8(5) . . ?
C28 C42 Li1 116.9(5) . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 C48 119.6(6) . . ?
C42 C43 C48 120.7(6) . . ?
C44 C43 Li1 75.0(5) . . ?
C42 C43 Li1 71.6(5) . . ?
C48 C43 Li1 121.3(5) . . ?
C43 C44 C45 121.4(6) . . ?
C43 C44 Li1 72.2(4) . . ?
C45 C44 Li1 75.9(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
Li1 C44 H44 119.2 . . ?
C46 C45 C44 118.0(6) . . ?
C46 C45 C49 120.6(7) . . ?
C44 C45 C49 121.4(7) . . ?
C46 C45 Li1 73.7(5) . . ?
C44 C45 Li1 71.8(5) . . ?
C49 C45 Li1 123.5(5) . . ?
C45 C46 C47 121.7(7) . . ?
C45 C46 Li1 74.5(5) . . ?
C47 C46 Li1 73.3(4) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
Li1 C46 H46 119.0 . . ?
C46 C47 C42 120.0(6) . . ?
C46 C47 C50 119.1(6) . . ?
C42 C47 C50 120.8(6) . . ?
C46 C47 Li1 74.7(4) . . ?
C42 C47 Li1 69.5(4) . . ?
C50 C47 Li1 125.2(5) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 125.2(16) . . ?
C1S C2S H2S1 106.0 . . ?
C3S C2S H2S1 106.0 . . ?
C1S C2S H2S2 106.0 . . ?
C3S C2S H2S2 106.0 . . ?
H2S1 C2S H2S2 106.3 . . ?
C4S C3S C2S 120.9(17) . . ?
C4S C3S H3S1 107.1 . . ?
C2S C3S H3S1 107.1 . . ?
C4S C3S H3S2 107.1 . . ?
C2S C3S H3S2 107.1 . . ?
H3S1 C3S H3S2 106.8 . . ?
C5S C4S C3S 122.4(18) . . ?
C5S C4S H4S1 106.7 . . ?
C3S C4S H4S1 106.7 . . ?
C5S C4S H4S2 106.7 . . ?
C3S C4S H4S2 106.7 . . ?
H4S1 C4S H4S2 106.6 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C1E C2E C3E 121(3) . . ?
C1E C2E H2E1 107.0 . . ?
C3E C2E H2E1 107.0 . . ?
C1E C2E H2E2 107.0 . . ?
C3E C2E H2E2 107.0 . . ?
H2E1 C2E H2E2 106.8 . . ?
C4E C3E C2E 123(3) . . ?
C4E C3E H3E1 106.7 . . ?
C2E C3E H3E1 106.7 . . ?
C4E C3E H3E2 106.7 . . ?
C2E C3E H3E2 106.7 . . ?
H3E1 C3E H3E2 106.6 . . ?
C5E C4E C3E 123(3) . . ?
C5E C4E H4E1 106.7 . . ?
C3E C4E H4E1 106.7 . . ?
C5E C4E H4E2 106.7 . . ?
C3E C4E H4E2 106.7 . . ?
H4E1 C4E H4E2 106.6 . . ?
C4E C5E H5E1 109.5 . . ?
C4E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
C4E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
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
Br1 Li1 2.493(11) . ?
Br1 Sc1 2.6931(16) . ?
Sc1 N1 2.155(5) . ?
Sc1 P3 2.338(2) . ?
Sc1 P1D 2.712(13) . ?
Sc1 P2 2.716(2) . ?
Sc1 P1 2.718(5) . ?
Sc1 Li1 3.109(11) . ?
Li1 C42 2.411(13) . ?
Li1 C43 2.453(13) . ?
Li1 P3 2.481(11) . ?
Li1 C44 2.488(13) . ?
Li1 C47 2.512(13) . ?
Li1 C46 2.529(13) . ?
Li1 C45 2.539(13) . ?
P2 C20 1.812(6) . ?
P2 C24 1.845(6) . ?
P2 C21 1.852(6) . ?
P3 C27 1.810(6) . ?
N1 C13 1.411(7) . ?
N1 C14 1.416(7) . ?
P1 C7 1.787(13) . ?
P1 C1 1.839(9) . ?
P1 C4 1.859(9) . ?
C1 C2 1.496(14) . ?
C1 C3 1.501(13) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.53(2) . ?
C4 C6 1.534(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P1D C1D 1.845(17) . ?
P1D C4D 1.847(16) . ?
P1D C7 1.89(3) . ?
C1D C2D 1.49(2) . ?
C1D C3D 1.50(2) . ?
C1D H1D 1.0000 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C4D C5D 1.52(3) . ?
C4D C6D 1.53(2) . ?
C4D H4D 1.0000 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7 C8 1.394(8) . ?
C7 C13 1.413(8) . ?
C8 C9 1.404(9) . ?
C8 H8 0.9500 . ?
C9 C11 1.376(9) . ?
C9 C10 1.508(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.384(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(8) . ?
C12 H12 0.9500 . ?
C14 C15 1.404(8) . ?
C14 C20 1.410(8) . ?
C15 C16 1.377(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 H16A 0.9500 . ?
C17 C19 1.385(8) . ?
C17 C18 1.517(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.404(8) . ?
C19 H19 0.9500 . ?
C21 C23 1.521(10) . ?
C21 C22 1.530(9) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.521(9) . ?
C24 C26 1.523(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.411(8) . ?
C27 C28 1.421(8) . ?
C28 C29 1.385(8) . ?
C28 C42 1.495(8) . ?
C29 C30 1.372(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.511(8) . ?
C33 C38 1.396(8) . ?
C33 C34 1.403(8) . ?
C34 C35 1.400(9) . ?
C34 C39 1.500(8) . ?
C35 C36 1.384(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(9) . ?
C36 C40 1.510(9) . ?
C37 C38 1.402(9) . ?
C37 H37 0.9500 . ?
C38 C41 1.498(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.401(9) . ?
C42 C43 1.404(9) . ?
C43 C44 1.398(9) . ?
C43 C48 1.514(9) . ?
C44 C45 1.398(10) . ?
C44 H44 1.0000 . ?
C45 C46 1.387(10) . ?
C45 C49 1.517(10) . ?
C46 C47 1.390(9) . ?
C46 H46 1.0000 . ?
C47 C50 1.508(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1S C2S 1.433(17) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.454(17) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.448(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.436(18) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C1E C2E 1.44(2) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E C3E 1.45(2) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.45(2) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E C5E 1.44(2) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
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
Li1 Br1 Sc1 N1 171.9(3) . . . . ?
Li1 Br1 Sc1 P3 -4.9(3) . . . . ?
Li1 Br1 Sc1 P1D -109.0(6) . . . . ?
Li1 Br1 Sc1 P2 106.7(3) . . . . ?
Li1 Br1 Sc1 P1 -113.8(4) . . . . ?
Sc1 Br1 Li1 C42 -95(3) . . . . ?
Sc1 Br1 Li1 C43 130.2(12) . . . . ?
Sc1 Br1 Li1 P3 4.7(3) . . . . ?
Sc1 Br1 Li1 C44 154.0(6) . . . . ?
Sc1 Br1 Li1 C47 -112.2(7) . . . . ?
Sc1 Br1 Li1 C46 -140.6(5) . . . . ?
Sc1 Br1 Li1 C45 -174.3(5) . . . . ?
N1 Sc1 Li1 C42 37(2) . . . . ?
P3 Sc1 Li1 C42 -18.7(4) . . . . ?
Br1 Sc1 Li1 C42 167.4(7) . . . . ?
P1D Sc1 Li1 C42 -106.6(7) . . . . ?
P2 Sc1 Li1 C42 88.1(5) . . . . ?
P1 Sc1 Li1 C42 -113.2(5) . . . . ?
N1 Sc1 Li1 C43 78(2) . . . . ?
P3 Sc1 Li1 C43 22.7(6) . . . . ?
Br1 Sc1 Li1 C43 -151.2(9) . . . . ?
P1D Sc1 Li1 C43 -65.1(8) . . . . ?
P2 Sc1 Li1 C43 129.5(7) . . . . ?
P1 Sc1 Li1 C43 -71.8(7) . . . . ?
N1 Sc1 Li1 P3 55(2) . . . . ?
Br1 Sc1 Li1 P3 -173.9(4) . . . . ?
P1D Sc1 Li1 P3 -87.8(5) . . . . ?
P2 Sc1 Li1 P3 106.80(19) . . . . ?
P1 Sc1 Li1 P3 -94.5(3) . . . . ?
N1 Sc1 Li1 C44 128.9(17) . . . . ?
P3 Sc1 Li1 C44 73.4(13) . . . . ?
Br1 Sc1 Li1 C44 -100.5(14) . . . . ?
P1D Sc1 Li1 C44 -14.4(14) . . . . ?
P2 Sc1 Li1 C44 -179.8(13) . . . . ?
P1 Sc1 Li1 C44 -21.1(14) . . . . ?
N1 Sc1 Li1 Br1 -130.6(18) . . . . ?
P3 Sc1 Li1 Br1 173.9(4) . . . . ?
P1D Sc1 Li1 Br1 86.1(5) . . . . ?
P2 Sc1 Li1 Br1 -79.3(2) . . . . ?
P1 Sc1 Li1 Br1 79.4(3) . . . . ?
N1 Sc1 Li1 C47 -4(2) . . . . ?
P3 Sc1 Li1 C47 -59.7(5) . . . . ?
Br1 Sc1 Li1 C47 126.5(7) . . . . ?
P1D Sc1 Li1 C47 -147.5(6) . . . . ?
P2 Sc1 Li1 C47 47.1(6) . . . . ?
P1 Sc1 Li1 C47 -154.2(5) . . . . ?
N1 Sc1 Li1 C46 -45(2) . . . . ?
P3 Sc1 Li1 C46 -101.0(8) . . . . ?
Br1 Sc1 Li1 C46 85.2(8) . . . . ?
P1D Sc1 Li1 C46 171.2(8) . . . . ?
P2 Sc1 Li1 C46 5.8(8) . . . . ?
P1 Sc1 Li1 C46 164.5(7) . . . . ?
N1 Sc1 Li1 C45 -110(2) . . . . ?
P3 Sc1 Li1 C45 -166(2) . . . . ?
Br1 Sc1 Li1 C45 20.2(18) . . . . ?
P1D Sc1 Li1 C45 106(2) . . . . ?
P2 Sc1 Li1 C45 -59(2) . . . . ?
P1 Sc1 Li1 C45 99.6(19) . . . . ?
N1 Sc1 P2 C20 30.1(2) . . . . ?
P3 Sc1 P2 C20 -89.9(2) . . . . ?
Br1 Sc1 P2 C20 167.21(19) . . . . ?
P1D Sc1 P2 C20 59.2(8) . . . . ?
P1 Sc1 P2 C20 67.1(4) . . . . ?
Li1 Sc1 P2 C20 -143.7(3) . . . . ?
N1 Sc1 P2 C24 142.4(3) . . . . ?
P3 Sc1 P2 C24 22.4(3) . . . . ?
Br1 Sc1 P2 C24 -80.5(2) . . . . ?
P1D Sc1 P2 C24 171.5(8) . . . . ?
P1 Sc1 P2 C24 179.4(4) . . . . ?
Li1 Sc1 P2 C24 -31.4(3) . . . . ?
N1 Sc1 P2 C21 -80.9(3) . . . . ?
P3 Sc1 P2 C21 159.1(2) . . . . ?
Br1 Sc1 P2 C21 56.2(2) . . . . ?
P1D Sc1 P2 C21 -51.8(8) . . . . ?
P1 Sc1 P2 C21 -43.9(4) . . . . ?
Li1 Sc1 P2 C21 105.3(3) . . . . ?
N1 Sc1 P3 C27 -65.0(7) . . . . ?
Br1 Sc1 P3 C27 112.3(7) . . . . ?
P1D Sc1 P3 C27 -144.2(9) . . . . ?
P2 Sc1 P3 C27 17.4(7) . . . . ?
P1 Sc1 P3 C27 -147.1(7) . . . . ?
Li1 Sc1 P3 C27 107.5(8) . . . . ?
N1 Sc1 P3 Li1 -172.5(3) . . . . ?
Br1 Sc1 P3 Li1 4.8(3) . . . . ?
P1D Sc1 P3 Li1 108.3(7) . . . . ?
P2 Sc1 P3 Li1 -90.2(3) . . . . ?
P1 Sc1 P3 Li1 105.4(4) . . . . ?
C42 Li1 P3 C27 1.6(4) . . . . ?
C43 Li1 P3 C27 32.6(4) . . . . ?
C44 Li1 P3 C27 42.0(6) . . . . ?
Br1 Li1 P3 C27 -167.9(4) . . . . ?
C47 Li1 P3 C27 -25.6(5) . . . . ?
C46 Li1 P3 C27 -29.8(7) . . . . ?
C45 Li1 P3 C27 10.3(11) . . . . ?
Sc1 Li1 P3 C27 -162.7(2) . . . . ?
C42 Li1 P3 Sc1 164.2(3) . . . . ?
C43 Li1 P3 Sc1 -164.8(4) . . . . ?
C44 Li1 P3 Sc1 -155.3(6) . . . . ?
Br1 Li1 P3 Sc1 -5.2(3) . . . . ?
C47 Li1 P3 Sc1 137.1(4) . . . . ?
C46 Li1 P3 Sc1 132.9(6) . . . . ?
C45 Li1 P3 Sc1 173.0(11) . . . . ?
P3 Sc1 N1 C13 -119.6(4) . . . . ?
Br1 Sc1 N1 C13 64.1(5) . . . . ?
P1D Sc1 N1 C13 -25.9(6) . . . . ?
P2 Sc1 N1 C13 136.4(5) . . . . ?
P1 Sc1 N1 C13 -19.4(4) . . . . ?
Li1 Sc1 N1 C13 -170.7(18) . . . . ?
P3 Sc1 N1 C14 61.5(4) . . . . ?
Br1 Sc1 N1 C14 -114.8(4) . . . . ?
P1D Sc1 N1 C14 155.2(6) . . . . ?
P2 Sc1 N1 C14 -42.6(4) . . . . ?
P1 Sc1 N1 C14 161.7(4) . . . . ?
Li1 Sc1 N1 C14 10(2) . . . . ?
N1 Sc1 P1 C7 12.3(3) . . . . ?
P3 Sc1 P1 C7 133.3(3) . . . . ?
Br1 Sc1 P1 C7 -122.1(3) . . . . ?
P1D Sc1 P1 C7 106(8) . . . . ?
P2 Sc1 P1 C7 -24.3(5) . . . . ?
Li1 Sc1 P1 C7 -171.7(4) . . . . ?
N1 Sc1 P1 C1 125.3(7) . . . . ?
P3 Sc1 P1 C1 -113.7(6) . . . . ?
Br1 Sc1 P1 C1 -9.2(6) . . . . ?
P1D Sc1 P1 C1 -141(9) . . . . ?
P2 Sc1 P1 C1 88.7(8) . . . . ?
Li1 Sc1 P1 C1 -58.7(7) . . . . ?
N1 Sc1 P1 C4 -97.3(8) . . . . ?
P3 Sc1 P1 C4 23.7(9) . . . . ?
Br1 Sc1 P1 C4 128.3(8) . . . . ?
P1D Sc1 P1 C4 -3(8) . . . . ?
P2 Sc1 P1 C4 -133.9(8) . . . . ?
Li1 Sc1 P1 C4 78.8(9) . . . . ?
C7 P1 C1 C2 -175.2(11) . . . . ?
C4 P1 C1 C2 -66.0(14) . . . . ?
Sc1 P1 C1 C2 75.2(13) . . . . ?
C7 P1 C1 C3 56.6(12) . . . . ?
C4 P1 C1 C3 165.8(13) . . . . ?
Sc1 P1 C1 C3 -53.0(14) . . . . ?
C7 P1 C4 C5 -173.3(9) . . . . ?
C1 P1 C4 C5 76.4(12) . . . . ?
Sc1 P1 C4 C5 -66.5(11) . . . . ?
C7 P1 C4 C6 -52.0(19) . . . . ?
C1 P1 C4 C6 -162.2(19) . . . . ?
Sc1 P1 C4 C6 55(2) . . . . ?
N1 Sc1 P1D C1D 127.7(17) . . . . ?
P3 Sc1 P1D C1D -110.2(17) . . . . ?
Br1 Sc1 P1D C1D -5.7(18) . . . . ?
P2 Sc1 P1D C1D 99(2) . . . . ?
P1 Sc1 P1D C1D 44(7) . . . . ?
Li1 Sc1 P1D C1D -57.0(18) . . . . ?
N1 Sc1 P1D C4D -91(2) . . . . ?
P3 Sc1 P1D C4D 31(2) . . . . ?
Br1 Sc1 P1D C4D 136(2) . . . . ?
P2 Sc1 P1D C4D -119(2) . . . . ?
P1 Sc1 P1D C4D -175(9) . . . . ?
Li1 Sc1 P1D C4D 85(2) . . . . ?
N1 Sc1 P1D C7 20.0(6) . . . . ?
P3 Sc1 P1D C7 142.0(6) . . . . ?
Br1 Sc1 P1D C7 -113.4(7) . . . . ?
P2 Sc1 P1D C7 -8.7(13) . . . . ?
P1 Sc1 P1D C7 -64(8) . . . . ?
Li1 Sc1 P1D C7 -164.7(6) . . . . ?
C4D P1D C1D C2D -65(4) . . . . ?
C7 P1D C1D C2D -175(3) . . . . ?
Sc1 P1D C1D C2D 80(3) . . . . ?
C4D P1D C1D C3D 165(3) . . . . ?
C7 P1D C1D C3D 55(3) . . . . ?
Sc1 P1D C1D C3D -49(4) . . . . ?
C1D P1D C4D C5D -42(4) . . . . ?
C7 P1D C4D C5D 66(3) . . . . ?
Sc1 P1D C4D C5D 171(2) . . . . ?
C1D P1D C4D C6D -163(5) . . . . ?
C7 P1D C4D C6D -55(5) . . . . ?
Sc1 P1D C4D C6D 51(5) . . . . ?
C1 P1 C7 C8 41.8(8) . . . . ?
C4 P1 C7 C8 -70.6(7) . . . . ?
Sc1 P1 C7 C8 168.0(5) . . . . ?
C1 P1 C7 C13 -134.4(6) . . . . ?
C4 P1 C7 C13 113.2(7) . . . . ?
Sc1 P1 C7 C13 -8.2(6) . . . . ?
C1 P1 C7 P1D 146(4) . . . . ?
C4 P1 C7 P1D 33(4) . . . . ?
Sc1 P1 C7 P1D -88(4) . . . . ?
C1D P1D C7 C8 41.6(16) . . . . ?
C4D P1D C7 C8 -70.7(14) . . . . ?
Sc1 P1D C7 C8 166.5(5) . . . . ?
C1D P1D C7 C13 -144.4(13) . . . . ?
C4D P1D C7 C13 103.3(12) . . . . ?
Sc1 P1D C7 C13 -19.5(9) . . . . ?
C1D P1D C7 P1 -40(4) . . . . ?
C4D P1D C7 P1 -152(4) . . . . ?
Sc1 P1D C7 P1 85(4) . . . . ?
C13 C7 C8 C9 2.5(10) . . . . ?
P1 C7 C8 C9 -173.6(6) . . . . ?
P1D C7 C8 C9 176.3(9) . . . . ?
C7 C8 C9 C11 0.3(10) . . . . ?
C7 C8 C9 C10 -179.9(6) . . . . ?
C8 C9 C11 C12 -1.5(10) . . . . ?
C10 C9 C11 C12 178.6(6) . . . . ?
C9 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 N1 179.3(6) . . . . ?
C11 C12 C13 C7 2.7(9) . . . . ?
C14 N1 C13 C12 23.4(8) . . . . ?
Sc1 N1 C13 C12 -155.5(5) . . . . ?
C14 N1 C13 C7 -160.0(5) . . . . ?
Sc1 N1 C13 C7 21.0(8) . . . . ?
C8 C7 C13 C12 -3.9(9) . . . . ?
P1 C7 C13 C12 172.4(5) . . . . ?
P1D C7 C13 C12 -178.1(8) . . . . ?
C8 C7 C13 N1 179.4(5) . . . . ?
P1 C7 C13 N1 -4.4(8) . . . . ?
P1D C7 C13 N1 5.1(10) . . . . ?
C13 N1 C14 C15 48.6(8) . . . . ?
Sc1 N1 C14 C15 -132.3(5) . . . . ?
C13 N1 C14 C20 -134.5(6) . . . . ?
Sc1 N1 C14 C20 44.5(7) . . . . ?
C20 C14 C15 C16 4.2(9) . . . . ?
N1 C14 C15 C16 -178.9(6) . . . . ?
C14 C15 C16 C17 -0.1(10) . . . . ?
C15 C16 C17 C19 -3.6(9) . . . . ?
C15 C16 C17 C18 178.1(6) . . . . ?
C16 C17 C19 C20 3.1(9) . . . . ?
C18 C17 C19 C20 -178.5(6) . . . . ?
C17 C19 C20 C14 1.0(9) . . . . ?
C17 C19 C20 P2 -173.1(5) . . . . ?
C15 C14 C20 C19 -4.6(8) . . . . ?
N1 C14 C20 C19 178.4(5) . . . . ?
C15 C14 C20 P2 170.0(4) . . . . ?
N1 C14 C20 P2 -6.9(7) . . . . ?
C24 P2 C20 C19 22.5(6) . . . . ?
C21 P2 C20 C19 -87.8(6) . . . . ?
Sc1 P2 C20 C19 152.7(5) . . . . ?
C24 P2 C20 C14 -151.8(4) . . . . ?
C21 P2 C20 C14 98.0(5) . . . . ?
Sc1 P2 C20 C14 -21.5(4) . . . . ?
C20 P2 C21 C23 50.8(6) . . . . ?
C24 P2 C21 C23 -59.5(6) . . . . ?
Sc1 P2 C21 C23 154.9(5) . . . . ?
C20 P2 C21 C22 -75.0(5) . . . . ?
C24 P2 C21 C22 174.6(5) . . . . ?
Sc1 P2 C21 C22 29.1(6) . . . . ?
C20 P2 C24 C25 -176.8(5) . . . . ?
C21 P2 C24 C25 -65.2(6) . . . . ?
Sc1 P2 C24 C25 75.5(5) . . . . ?
C20 P2 C24 C26 59.8(5) . . . . ?
C21 P2 C24 C26 171.4(5) . . . . ?
Sc1 P2 C24 C26 -47.9(5) . . . . ?
Sc1 P3 C27 C32 77.9(9) . . . . ?
Li1 P3 C27 C32 -178.3(5) . . . . ?
Sc1 P3 C27 C28 -102.0(8) . . . . ?
Li1 P3 C27 C28 1.8(6) . . . . ?
C32 C27 C28 C29 -3.5(8) . . . . ?
P3 C27 C28 C29 176.4(4) . . . . ?
C32 C27 C28 C42 173.7(5) . . . . ?
P3 C27 C28 C42 -6.4(7) . . . . ?
C27 C28 C29 C30 0.7(9) . . . . ?
C42 C28 C29 C30 -176.5(6) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -0.3(9) . . . . ?
C30 C31 C32 C27 -2.6(9) . . . . ?
C30 C31 C32 C33 173.6(5) . . . . ?
C28 C27 C32 C31 4.4(8) . . . . ?
P3 C27 C32 C31 -175.5(4) . . . . ?
C28 C27 C32 C33 -171.7(5) . . . . ?
P3 C27 C32 C33 8.4(8) . . . . ?
C31 C32 C33 C38 98.1(7) . . . . ?
C27 C32 C33 C38 -85.7(8) . . . . ?
C31 C32 C33 C34 -78.8(7) . . . . ?
C27 C32 C33 C34 97.4(7) . . . . ?
C38 C33 C34 C35 -2.0(9) . . . . ?
C32 C33 C34 C35 174.9(6) . . . . ?
C38 C33 C34 C39 175.4(6) . . . . ?
C32 C33 C34 C39 -7.7(9) . . . . ?
C33 C34 C35 C36 2.0(10) . . . . ?
C39 C34 C35 C36 -175.5(7) . . . . ?
C34 C35 C36 C37 0.3(11) . . . . ?
C34 C35 C36 C40 179.3(7) . . . . ?
C35 C36 C37 C38 -2.6(11) . . . . ?
C40 C36 C37 C38 178.4(7) . . . . ?
C34 C33 C38 C37 -0.1(9) . . . . ?
C32 C33 C38 C37 -176.8(6) . . . . ?
C34 C33 C38 C41 179.4(6) . . . . ?
C32 C33 C38 C41 2.7(9) . . . . ?
C36 C37 C38 C33 2.5(10) . . . . ?
C36 C37 C38 C41 -177.0(6) . . . . ?
C29 C28 C42 C47 -83.7(7) . . . . ?
C27 C28 C42 C47 99.1(7) . . . . ?
C29 C28 C42 C43 97.6(7) . . . . ?
C27 C28 C42 C43 -79.6(7) . . . . ?
C29 C28 C42 Li1 -175.0(5) . . . . ?
C27 C28 C42 Li1 7.8(8) . . . . ?
C43 Li1 C42 C47 125.0(6) . . . . ?
P3 Li1 C42 C47 -123.7(5) . . . . ?
C44 Li1 C42 C47 95.5(4) . . . . ?
Br1 Li1 C42 C47 -21(3) . . . . ?
C46 Li1 C42 C47 28.0(4) . . . . ?
C45 Li1 C42 C47 61.4(4) . . . . ?
Sc1 Li1 C42 C47 -109.6(6) . . . . ?
P3 Li1 C42 C43 111.4(5) . . . . ?
C44 Li1 C42 C43 -29.4(4) . . . . ?
Br1 Li1 C42 C43 -146(3) . . . . ?
C47 Li1 C42 C43 -125.0(6) . . . . ?
C46 Li1 C42 C43 -97.0(4) . . . . ?
C45 Li1 C42 C43 -63.6(4) . . . . ?
Sc1 Li1 C42 C43 125.4(6) . . . . ?
C43 Li1 C42 C28 -116.3(6) . . . . ?
P3 Li1 C42 C28 -4.9(5) . . . . ?
C44 Li1 C42 C28 -145.7(5) . . . . ?
Br1 Li1 C42 C28 97(3) . . . . ?
C47 Li1 C42 C28 118.7(6) . . . . ?
C46 Li1 C42 C28 146.7(5) . . . . ?
C45 Li1 C42 C28 -179.9(5) . . . . ?
Sc1 Li1 C42 C28 9.1(8) . . . . ?
C47 C42 C43 C44 -6.2(9) . . . . ?
C28 C42 C43 C44 172.5(6) . . . . ?
Li1 C42 C43 C44 59.8(6) . . . . ?
C47 C42 C43 C48 177.9(6) . . . . ?
C28 C42 C43 C48 -3.4(9) . . . . ?
Li1 C42 C43 C48 -116.1(7) . . . . ?
C47 C42 C43 Li1 -66.0(6) . . . . ?
C28 C42 C43 Li1 112.7(6) . . . . ?
C42 Li1 C43 C44 -128.9(6) . . . . ?
P3 Li1 C43 C44 165.3(5) . . . . ?
Br1 Li1 C43 C44 37.5(12) . . . . ?
C47 Li1 C43 C44 -97.3(5) . . . . ?
C46 Li1 C43 C44 -62.8(4) . . . . ?
C45 Li1 C43 C44 -28.6(4) . . . . ?
Sc1 Li1 C43 C44 148.7(8) . . . . ?
P3 Li1 C43 C42 -65.8(4) . . . . ?
C44 Li1 C43 C42 128.9(6) . . . . ?
Br1 Li1 C43 C42 166.4(12) . . . . ?
C47 Li1 C43 C42 31.6(4) . . . . ?
C46 Li1 C43 C42 66.1(4) . . . . ?
C45 Li1 C43 C42 100.3(5) . . . . ?
Sc1 Li1 C43 C42 -82.4(7) . . . . ?
C42 Li1 C43 C48 115.3(7) . . . . ?
P3 Li1 C43 C48 49.5(7) . . . . ?
C44 Li1 C43 C48 -115.8(7) . . . . ?
Br1 Li1 C43 C48 -78.2(13) . . . . ?
C47 Li1 C43 C48 147.0(6) . . . . ?
C46 Li1 C43 C48 -178.6(6) . . . . ?
C45 Li1 C43 C48 -144.3(6) . . . . ?
Sc1 Li1 C43 C48 32.9(10) . . . . ?
C42 C43 C44 C45 2.1(10) . . . . ?
C48 C43 C44 C45 178.1(6) . . . . ?
Li1 C43 C44 C45 60.2(7) . . . . ?
C42 C43 C44 Li1 -58.1(6) . . . . ?
C48 C43 C44 Li1 117.8(7) . . . . ?
C42 Li1 C44 C43 30.0(4) . . . . ?
P3 Li1 C44 C43 -17.7(6) . . . . ?
Br1 Li1 C44 C43 -161.4(7) . . . . ?
C47 Li1 C44 C43 66.0(4) . . . . ?
C46 Li1 C44 C43 100.3(5) . . . . ?
C45 Li1 C44 C43 130.2(6) . . . . ?
Sc1 Li1 C44 C43 -75.7(13) . . . . ?
C42 Li1 C44 C45 -100.2(5) . . . . ?
C43 Li1 C44 C45 -130.2(6) . . . . ?
P3 Li1 C44 C45 -147.8(7) . . . . ?
Br1 Li1 C44 C45 68.4(6) . . . . ?
C47 Li1 C44 C45 -64.2(4) . . . . ?
C46 Li1 C44 C45 -29.8(4) . . . . ?
Sc1 Li1 C44 C45 154.1(13) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
Li1 C44 C45 C46 59.4(6) . . . . ?
C43 C44 C45 C49 -177.2(6) . . . . ?
Li1 C44 C45 C49 -118.7(7) . . . . ?
C43 C44 C45 Li1 -58.4(6) . . . . ?
C42 Li1 C45 C46 -63.1(5) . . . . ?
C43 Li1 C45 C46 -98.6(5) . . . . ?
P3 Li1 C45 C46 -72.2(11) . . . . ?
C44 Li1 C45 C46 -127.7(6) . . . . ?
Br1 Li1 C45 C46 106.0(6) . . . . ?
C47 Li1 C45 C46 -28.5(4) . . . . ?
Sc1 Li1 C45 C46 88(2) . . . . ?
C42 Li1 C45 C44 64.6(4) . . . . ?
C43 Li1 C45 C44 29.1(4) . . . . ?
P3 Li1 C45 C44 55.5(11) . . . . ?
Br1 Li1 C45 C44 -126.4(6) . . . . ?
C47 Li1 C45 C44 99.2(5) . . . . ?
C46 Li1 C45 C44 127.7(6) . . . . ?
Sc1 Li1 C45 C44 -144(2) . . . . ?
C42 Li1 C45 C49 -179.3(7) . . . . ?
C43 Li1 C45 C49 145.2(7) . . . . ?
P3 Li1 C45 C49 171.5(9) . . . . ?
C44 Li1 C45 C49 116.1(8) . . . . ?
Br1 Li1 C45 C49 -10.3(9) . . . . ?
C47 Li1 C45 C49 -144.7(7) . . . . ?
C46 Li1 C45 C49 -116.2(9) . . . . ?
Sc1 Li1 C45 C49 -28(2) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C49 C45 C46 C47 178.3(6) . . . . ?
Li1 C45 C46 C47 58.6(6) . . . . ?
C44 C45 C46 Li1 -58.4(6) . . . . ?
C49 C45 C46 Li1 119.7(7) . . . . ?
C42 Li1 C46 C45 101.9(5) . . . . ?
C43 Li1 C46 C45 65.5(5) . . . . ?
P3 Li1 C46 C45 138.6(7) . . . . ?
C44 Li1 C46 C45 30.3(4) . . . . ?
Br1 Li1 C46 C45 -86.8(6) . . . . ?
C47 Li1 C46 C45 130.7(6) . . . . ?
Sc1 Li1 C46 C45 -152.1(8) . . . . ?
C42 Li1 C46 C47 -28.8(4) . . . . ?
C43 Li1 C46 C47 -65.2(4) . . . . ?
P3 Li1 C46 C47 7.9(7) . . . . ?
C44 Li1 C46 C47 -100.4(5) . . . . ?
Br1 Li1 C46 C47 142.5(6) . . . . ?
C45 Li1 C46 C47 -130.7(6) . . . . ?
Sc1 Li1 C46 C47 77.2(8) . . . . ?
C45 C46 C47 C42 -4.4(9) . . . . ?
Li1 C46 C47 C42 54.8(6) . . . . ?
C45 C46 C47 C50 178.7(6) . . . . ?
Li1 C46 C47 C50 -122.2(6) . . . . ?
C45 C46 C47 Li1 -59.2(6) . . . . ?
C43 C42 C47 C46 7.4(9) . . . . ?
C28 C42 C47 C46 -171.3(5) . . . . ?
Li1 C42 C47 C46 -57.3(6) . . . . ?
C43 C42 C47 C50 -175.7(6) . . . . ?
C28 C42 C47 C50 5.6(9) . . . . ?
Li1 C42 C47 C50 119.6(6) . . . . ?
C43 C42 C47 Li1 64.6(6) . . . . ?
C28 C42 C47 Li1 -114.1(6) . . . . ?
C42 Li1 C47 C46 130.9(6) . . . . ?
C43 Li1 C47 C46 98.7(5) . . . . ?
P3 Li1 C47 C46 -173.9(5) . . . . ?
C44 Li1 C47 C46 63.1(4) . . . . ?
Br1 Li1 C47 C46 -54.6(8) . . . . ?
C45 Li1 C47 C46 28.3(4) . . . . ?
Sc1 Li1 C47 C46 -133.7(6) . . . . ?
C43 Li1 C47 C42 -32.2(4) . . . . ?
P3 Li1 C47 C42 55.2(4) . . . . ?
C44 Li1 C47 C42 -67.8(4) . . . . ?
Br1 Li1 C47 C42 174.4(8) . . . . ?
C46 Li1 C47 C42 -130.9(6) . . . . ?
C45 Li1 C47 C42 -102.7(5) . . . . ?
Sc1 Li1 C47 C42 95.4(6) . . . . ?
C42 Li1 C47 C50 -114.0(7) . . . . ?
C43 Li1 C47 C50 -146.1(6) . . . . ?
P3 Li1 C47 C50 -58.7(7) . . . . ?
C44 Li1 C47 C50 178.2(6) . . . . ?
Br1 Li1 C47 C50 60.5(9) . . . . ?
C46 Li1 C47 C50 115.1(7) . . . . ?
C45 Li1 C47 C50 143.4(6) . . . . ?
Sc1 Li1 C47 C50 -18.6(9) . . . . ?
C1S C2S C3S C4S 58(3) . . . . ?
C2S C3S C4S C5S -175.8(19) . . . . ?
C1E C2E C3E C4E -15(13) . . . . ?
C2E C3E C4E C5E 127(8) . . . . ?
