#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120891.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_4120891
loop_
_publ_author_name
'Yingdong Lv'
'Christos E. Kefalidis'
'Jiliang Zhou'
'Laurent Maron'
'Xuebing Leng'
'Yaofeng Chen'
_publ_section_title
;
 Versatile Reactivity of a Four-Coordinate Scandium Phosphinidene Complex:
 Reduction, Addition, and CO Activation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14784
_journal_page_last               14796
_journal_paper_doi               10.1021/ja406413d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C86 H118 N8 P2 Sc2'
_chemical_formula_weight         1415.74
_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                94.394(2)
_cell_angle_beta                 103.628(2)
_cell_angle_gamma                111.838(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0804(14)
_cell_length_b                   13.5919(17)
_cell_length_c                   15.3304(19)
_cell_measurement_reflns_used    6574
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.34
_cell_volume                     2048.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19629
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.4227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                8975
_reflns_number_total             11885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406413d_9.cif
_cod_data_source_block           mo_dm12254_0m
_cod_database_code               4120891
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
Sc1 Sc 0.01586(3) 0.445146(19) 0.585694(17) 0.01319(6) Uani 1 1 d .
P1 P -0.21070(4) 0.45519(3) 0.61659(3) 0.01658(8) Uani 1 1 d .
N1 N 0.00694(12) 0.30364(9) 0.64370(8) 0.0157(2) Uani 1 1 d .
N2 N 0.21425(12) 0.52535(9) 0.66981(8) 0.0179(2) Uani 1 1 d .
N3 N 0.40960(13) 0.77257(10) 0.85148(9) 0.0246(3) Uani 1 1 d .
N4 N -0.03438(12) 0.57787(9) 0.54263(8) 0.0158(2) Uani 1 1 d .
C1 C 0.10753(17) 0.16903(12) 0.64270(12) 0.0269(3) Uani 1 1 d .
H1A H 0.0874 0.1484 0.6992 0.040 Uiso 1 1 calc R
H1B H 0.1958 0.1689 0.6424 0.040 Uiso 1 1 calc R
H1C H 0.0370 0.1174 0.5902 0.040 Uiso 1 1 calc R
C2 C 0.11110(15) 0.28064(11) 0.63699(10) 0.0181(3) Uani 1 1 d .
C3 C 0.23139(15) 0.35771(11) 0.62577(10) 0.0195(3) Uani 1 1 d .
H3 H 0.2838 0.3287 0.6000 0.023 Uiso 1 1 calc R
C4 C 0.28503(15) 0.47097(11) 0.64710(10) 0.0184(3) Uani 1 1 d .
C5 C 0.42785(16) 0.53019(12) 0.64142(12) 0.0261(3) Uani 1 1 d .
H5A H 0.4289 0.5834 0.6016 0.039 Uiso 1 1 calc R
H5B H 0.4590 0.4786 0.6164 0.039 Uiso 1 1 calc R
H5C H 0.4882 0.5670 0.7026 0.039 Uiso 1 1 calc R
C6 C 0.28388(16) 0.63992(11) 0.71053(10) 0.0210(3) Uani 1 1 d .
H6A H 0.2186 0.6744 0.6978 0.025 Uiso 1 1 calc R
H6B H 0.3567 0.6749 0.6820 0.025 Uiso 1 1 calc R
C7 C 0.34555(16) 0.65747(12) 0.81364(10) 0.0234(3) Uani 1 1 d .
H7A H 0.2737 0.6210 0.8424 0.028 Uiso 1 1 calc R
H7B H 0.4138 0.6259 0.8268 0.028 Uiso 1 1 calc R
C8 C 0.54636(17) 0.81216(14) 0.91554(12) 0.0316(4) Uani 1 1 d .
H8 H 0.5680 0.8868 0.9461 0.038 Uiso 1 1 calc R
C9 C 0.6490(2) 0.82100(18) 0.86256(16) 0.0456(5) Uani 1 1 d .
H9A H 0.6332 0.7488 0.8335 0.068 Uiso 1 1 calc R
H9B H 0.7410 0.8551 0.9044 0.068 Uiso 1 1 calc R
H9C H 0.6389 0.8647 0.8156 0.068 Uiso 1 1 calc R
C10 C 0.5649(2) 0.74679(19) 0.99141(14) 0.0486(5) Uani 1 1 d .
H10A H 0.4928 0.7349 1.0213 0.073 Uiso 1 1 calc R
H10B H 0.6533 0.7867 1.0365 0.073 Uiso 1 1 calc R
H10C H 0.5602 0.6771 0.9648 0.073 Uiso 1 1 calc R
C11 C 0.31574(18) 0.81662(13) 0.87359(12) 0.0305(4) Uani 1 1 d .
H11 H 0.2252 0.7737 0.8285 0.037 Uiso 1 1 calc R
C12 C 0.2950(2) 0.80738(18) 0.96821(14) 0.0445(5) Uani 1 1 d .
H12A H 0.2662 0.7319 0.9758 0.067 Uiso 1 1 calc R
H12B H 0.2251 0.8330 0.9745 0.067 Uiso 1 1 calc R
H12C H 0.3804 0.8513 1.0150 0.067 Uiso 1 1 calc R
C13 C 0.3569(2) 0.93314(15) 0.85762(16) 0.0449(5) Uani 1 1 d .
H13A H 0.4461 0.9784 0.8999 0.067 Uiso 1 1 calc R
H13B H 0.2898 0.9599 0.8681 0.067 Uiso 1 1 calc R
H13C H 0.3611 0.9356 0.7946 0.067 Uiso 1 1 calc R
C14 C -0.10089(15) 0.22946(11) 0.67282(10) 0.0164(3) Uani 1 1 d .
C15 C -0.09962(16) 0.25282(11) 0.76464(10) 0.0201(3) Uani 1 1 d .
C16 C -0.20493(18) 0.18242(13) 0.79334(11) 0.0267(3) Uani 1 1 d .
H16 H -0.2061 0.1963 0.8547 0.032 Uiso 1 1 calc R
C17 C -0.30783(18) 0.09267(13) 0.73415(12) 0.0293(4) Uani 1 1 d .
H17 H -0.3772 0.0446 0.7555 0.035 Uiso 1 1 calc R
C18 C -0.30948(17) 0.07318(12) 0.64404(12) 0.0263(3) Uani 1 1 d .
H18 H -0.3814 0.0122 0.6036 0.032 Uiso 1 1 calc R
C19 C -0.20701(15) 0.14168(11) 0.61115(10) 0.0195(3) Uani 1 1 d .
C20 C -0.21766(16) 0.12378(12) 0.51017(10) 0.0227(3) Uani 1 1 d .
H20 H -0.1258 0.1651 0.5031 0.027 Uiso 1 1 calc R
C21 C -0.31488(18) 0.16884(13) 0.45741(11) 0.0295(3) Uani 1 1 d .
H21A H -0.4053 0.1315 0.4650 0.044 Uiso 1 1 calc R
H21B H -0.3200 0.1578 0.3925 0.044 Uiso 1 1 calc R
H21C H -0.2816 0.2461 0.4810 0.044 Uiso 1 1 calc R
C22 C -0.2620(2) 0.00547(13) 0.46833(13) 0.0358(4) Uani 1 1 d .
H22A H -0.2008 -0.0234 0.5033 0.054 Uiso 1 1 calc R
H22B H -0.2588 0.0001 0.4049 0.054 Uiso 1 1 calc R
H22C H -0.3548 -0.0360 0.4701 0.054 Uiso 1 1 calc R
C23 C 0.01161(18) 0.35348(12) 0.82770(10) 0.0245(3) Uani 1 1 d .
H23 H 0.0292 0.4123 0.7910 0.029 Uiso 1 1 calc R
C24 C -0.0296(2) 0.39131(15) 0.90841(11) 0.0347(4) Uani 1 1 d .
H24A H -0.1160 0.3982 0.8857 0.052 Uiso 1 1 calc R
H24B H 0.0405 0.4613 0.9419 0.052 Uiso 1 1 calc R
H24C H -0.0399 0.3385 0.9492 0.052 Uiso 1 1 calc R
C25 C 0.14591(18) 0.34086(14) 0.86288(12) 0.0316(4) Uani 1 1 d .
H25A H 0.1325 0.2831 0.8988 0.047 Uiso 1 1 calc R
H25B H 0.2149 0.4086 0.9013 0.047 Uiso 1 1 calc R
H25C H 0.1760 0.3228 0.8110 0.047 Uiso 1 1 calc R
C26 C -0.26492(15) 0.46350(11) 0.72044(10) 0.0175(3) Uani 1 1 d .
C27 C -0.19738(16) 0.54549(12) 0.79888(10) 0.0215(3) Uani 1 1 d .
C28 C -0.25986(19) 0.54531(14) 0.86831(11) 0.0295(3) Uani 1 1 d .
H28 H -0.2172 0.6029 0.9192 0.035 Uiso 1 1 calc R
C29 C -0.3817(2) 0.46376(15) 0.86458(12) 0.0341(4) Uani 1 1 d .
H29 H -0.4232 0.4660 0.9119 0.041 Uiso 1 1 calc R
C30 C -0.44333(18) 0.37842(14) 0.79138(12) 0.0301(4) Uani 1 1 d .
H30 H -0.5246 0.3200 0.7906 0.036 Uiso 1 1 calc R
C31 C -0.38748(16) 0.37740(12) 0.71895(11) 0.0216(3) Uani 1 1 d .
C32 C -0.46003(17) 0.28347(12) 0.64041(12) 0.0277(3) Uani 1 1 d .
H32A H -0.5405 0.2316 0.6527 0.042 Uiso 1 1 calc R
H32B H -0.3991 0.2484 0.6332 0.042 Uiso 1 1 calc R
H32C H -0.4876 0.3093 0.5842 0.042 Uiso 1 1 calc R
C33 C -0.05620(17) 0.63014(13) 0.81532(11) 0.0287(3) Uani 1 1 d .
H33A H -0.0612 0.6970 0.7987 0.043 Uiso 1 1 calc R
H33B H -0.0091 0.6050 0.7780 0.043 Uiso 1 1 calc R
H33C H -0.0064 0.6436 0.8800 0.043 Uiso 1 1 calc R
C34 C -0.11151(14) 0.58393(10) 0.59433(9) 0.0150(2) Uani 1 1 d .
C35 C -0.11947(15) 0.68861(11) 0.62157(9) 0.0169(3) Uani 1 1 d .
C36 C -0.00384(16) 0.78472(11) 0.64170(10) 0.0214(3) Uani 1 1 d .
H36 H 0.0799 0.7833 0.6379 0.026 Uiso 1 1 calc R
C37 C -0.01074(19) 0.88246(12) 0.66730(12) 0.0286(3) Uani 1 1 d .
H37 H 0.0686 0.9475 0.6823 0.034 Uiso 1 1 calc R
C38 C -0.1336(2) 0.88488(13) 0.67090(12) 0.0320(4) Uani 1 1 d .
H38 H -0.1384 0.9516 0.6883 0.038 Uiso 1 1 calc R
C39 C -0.24886(19) 0.79022(14) 0.64913(12) 0.0302(4) Uani 1 1 d .
H39 H -0.3332 0.7922 0.6504 0.036 Uiso 1 1 calc R
C40 C -0.24201(17) 0.69206(12) 0.62532(11) 0.0232(3) Uani 1 1 d .
H40 H -0.3213 0.6271 0.6116 0.028 Uiso 1 1 calc R
C41 C 0.9758(2) 0.05381(15) 1.06999(14) 0.0371(4) Uani 1 1 d .
H41 H 0.9587 0.0907 1.1177 0.045 Uiso 1 1 calc R
C42 C 0.9825(2) 0.09417(15) 0.99042(14) 0.0381(4) Uani 1 1 d .
H42 H 0.9710 0.1593 0.9839 0.046 Uiso 1 1 calc R
C43 C 1.0060(2) 0.04037(15) 0.92001(14) 0.0371(4) Uani 1 1 d .
H43 H 1.0096 0.0681 0.8652 0.045 Uiso 1 1 calc R
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'
Sc Sc 0.2519 0.3716 '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
N4 Sc1 N2 105.03(5) 2_566 .
N4 Sc1 N1 108.41(4) 2_566 .
N2 Sc1 N1 88.34(5) . .
N4 Sc1 N4 84.22(4) 2_566 .
N2 Sc1 N4 102.31(5) . .
N1 Sc1 N4 161.01(5) . .
N4 Sc1 P1 122.23(4) 2_566 .
N2 Sc1 P1 126.81(4) . .
N1 Sc1 P1 97.72(3) . .
N4 Sc1 P1 63.29(3) . .
N4 Sc1 C34 108.92(4) 2_566 .
N2 Sc1 C34 107.02(4) . .
N1 Sc1 C34 133.83(4) . .
N4 Sc1 C34 27.88(4) . .
P1 Sc1 C34 38.33(3) . .
N4 Sc1 C4 86.13(5) 2_566 .
N2 Sc1 C4 27.53(4) . .
N1 Sc1 C4 75.30(4) . .
N4 Sc1 C4 120.72(4) . .
P1 Sc1 C4 151.21(3) . .
C34 Sc1 C4 133.17(4) . .
N4 Sc1 Sc1 43.87(3) 2_566 2_566
N2 Sc1 Sc1 108.50(3) . 2_566
N1 Sc1 Sc1 149.79(3) . 2_566
N4 Sc1 Sc1 40.36(3) . 2_566
P1 Sc1 Sc1 91.955(14) . 2_566
C34 Sc1 Sc1 66.13(3) . 2_566
C4 Sc1 Sc1 108.17(3) . 2_566
C34 P1 C26 113.80(6) . .
C34 P1 Sc1 72.20(4) . .
C26 P1 Sc1 133.02(5) . .
C2 N1 C14 120.33(11) . .
C2 N1 Sc1 109.84(9) . .
C14 N1 Sc1 129.09(9) . .
C4 N2 C6 119.94(12) . .
C4 N2 Sc1 106.59(9) . .
C6 N2 Sc1 127.29(9) . .
C7 N3 C11 113.70(13) . .
C7 N3 C8 116.29(13) . .
C11 N3 C8 117.31(13) . .
C34 N4 Sc1 147.91(10) . 2_566
C34 N4 Sc1 101.22(8) . .
Sc1 N4 Sc1 95.78(4) 2_566 .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 122.82(12) . .
N1 C2 C1 120.95(13) . .
C3 C2 C1 116.23(13) . .
C4 C3 C2 129.62(13) . .
C4 C3 H3 115.2 . .
C2 C3 H3 115.2 . .
N2 C4 C3 122.78(13) . .
N2 C4 C5 120.78(13) . .
C3 C4 C5 116.43(12) . .
N2 C4 Sc1 45.88(7) . .
C3 C4 Sc1 84.81(9) . .
C5 C4 Sc1 145.61(10) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 111.89(12) . .
N2 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N3 C7 C6 109.84(12) . .
N3 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N3 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N3 C8 C9 109.48(15) . .
N3 C8 C10 115.99(15) . .
C9 C8 C10 109.73(17) . .
N3 C8 H8 107.1 . .
C9 C8 H8 107.1 . .
C10 C8 H8 107.1 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 115.59(16) . .
N3 C11 C13 110.17(14) . .
C12 C11 C13 111.26(16) . .
N3 C11 H11 106.4 . .
C12 C11 H11 106.4 . .
C13 C11 H11 106.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 C15 121.55(13) . .
C19 C14 N1 121.11(12) . .
C15 C14 N1 117.22(13) . .
C16 C15 C14 117.78(14) . .
C16 C15 C23 122.12(13) . .
C14 C15 C23 120.08(13) . .
C17 C16 C15 121.38(14) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 119.91(14) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.20(15) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C14 C19 C18 118.07(14) . .
C14 C19 C20 121.79(13) . .
C18 C19 C20 120.02(14) . .
C19 C20 C22 113.51(13) . .
C19 C20 C21 110.17(12) . .
C22 C20 C21 109.82(14) . .
C19 C20 H20 107.7 . .
C22 C20 H20 107.7 . .
C21 C20 H20 107.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 C24 113.02(14) . .
C15 C23 C25 112.76(13) . .
C24 C23 C25 109.74(14) . .
C15 C23 H23 107.0 . .
C24 C23 H23 107.0 . .
C25 C23 H23 107.0 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C31 118.61(13) . .
C27 C26 P1 126.65(11) . .
C31 C26 P1 114.74(11) . .
C28 C27 C26 119.18(15) . .
C28 C27 C33 117.26(14) . .
C26 C27 C33 123.43(13) . .
C29 C28 C27 121.60(16) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 119.57(15) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C31 120.74(15) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C26 119.96(15) . .
C30 C31 C32 118.49(14) . .
C26 C31 C32 121.55(13) . .
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 . .
C27 C33 H33A 109.5 . .
C27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C34 C35 120.33(12) . .
N4 C34 P1 112.98(9) . .
C35 C34 P1 126.46(10) . .
N4 C34 Sc1 50.90(7) . .
C35 C34 Sc1 155.39(10) . .
P1 C34 Sc1 69.47(4) . .
C40 C35 C36 119.26(13) . .
C40 C35 C34 120.65(13) . .
C36 C35 C34 120.08(13) . .
C37 C36 C35 120.26(15) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C38 C37 C36 119.94(16) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 119.98(14) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.32(15) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C35 C40 C39 120.20(15) . .
C35 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C42 C41 C43 119.86(18) . 2_757
C42 C41 H41 120.1 . .
C43 C41 H41 120.1 2_757 .
C41 C42 C43 120.53(17) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C41 C43 C42 119.61(18) 2_757 .
C41 C43 H43 120.2 2_757 .
C42 C43 H43 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N4 2.0381(12) 2_566
Sc1 N2 2.0856(13) .
Sc1 N1 2.1591(11) .
Sc1 N4 2.1810(11) .
Sc1 P1 2.7112(5) .
Sc1 C34 2.7565(13) .
Sc1 C4 2.7843(15) .
Sc1 Sc1 3.1314(6) 2_566
P1 C34 1.7955(14) .
P1 C26 1.8389(14) .
N1 C2 1.3265(18) .
N1 C14 1.4379(17) .
N2 C4 1.3428(18) .
N2 C6 1.4629(17) .
N3 C7 1.4589(19) .
N3 C11 1.467(2) .
N3 C8 1.470(2) .
N4 C34 1.3141(17) .
N4 Sc1 2.0381(12) 2_566
C1 C2 1.5126(19) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.414(2) .
C3 C4 1.4073(19) .
C3 H3 0.9500 .
C4 C5 1.513(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.528(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.522(3) .
C8 C10 1.538(3) .
C8 H8 1.0000 .
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 C12 1.529(3) .
C11 C13 1.533(3) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C19 1.400(2) .
C14 C15 1.4148(19) .
C15 C16 1.395(2) .
C15 C23 1.519(2) .
C16 C17 1.386(3) .
C16 H16 0.9500 .
C17 C18 1.381(2) .
C17 H17 0.9500 .
C18 C19 1.402(2) .
C18 H18 0.9500 .
C19 C20 1.518(2) .
C20 C22 1.531(2) .
C20 C21 1.532(2) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.533(2) .
C23 C25 1.536(2) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.414(2) .
C26 C31 1.419(2) .
C27 C28 1.399(2) .
C27 C33 1.505(2) .
C28 C29 1.376(3) .
C28 H28 0.9500 .
C29 C30 1.386(3) .
C29 H29 0.9500 .
C30 C31 1.394(2) .
C30 H30 0.9500 .
C31 C32 1.507(2) .
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 C35 1.4920(18) .
C35 C40 1.390(2) .
C35 C36 1.396(2) .
C36 C37 1.391(2) .
C36 H36 0.9500 .
C37 C38 1.388(2) .
C37 H37 0.9500 .
C38 C39 1.382(3) .
C38 H38 0.9500 .
C39 C40 1.390(2) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.382(3) .
C41 C43 1.382(3) 2_757
C41 H41 0.9500 .
C42 C43 1.386(3) .
C42 H42 0.9500 .
C43 C41 1.382(3) 2_757
C43 H43 0.9500 .
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_4
N4 Sc1 P1 C34 -79.67(6) 2_566 .
N2 Sc1 P1 C34 69.07(6) . .
N1 Sc1 P1 C34 162.80(6) . .
N4 Sc1 P1 C34 -16.43(6) . .
C4 Sc1 P1 C34 89.36(8) . .
Sc1 Sc1 P1 C34 -45.89(5) 2_566 .
N4 Sc1 P1 C26 174.07(7) 2_566 .
N2 Sc1 P1 C26 -37.19(8) . .
N1 Sc1 P1 C26 56.54(7) . .
N4 Sc1 P1 C26 -122.69(7) . .
C34 Sc1 P1 C26 -106.26(8) . .
C4 Sc1 P1 C26 -16.91(9) . .
Sc1 Sc1 P1 C26 -152.16(6) 2_566 .
N4 Sc1 N1 C2 52.31(10) 2_566 .
N2 Sc1 N1 C2 -52.98(10) . .
N4 Sc1 N1 C2 -177.81(12) . .
P1 Sc1 N1 C2 -179.93(9) . .
C34 Sc1 N1 C2 -165.20(9) . .
C4 Sc1 N1 C2 -28.43(9) . .
Sc1 Sc1 N1 C2 72.54(12) 2_566 .
N4 Sc1 N1 C14 -117.69(11) 2_566 .
N2 Sc1 N1 C14 137.01(12) . .
N4 Sc1 N1 C14 12.2(2) . .
P1 Sc1 N1 C14 10.07(11) . .
C34 Sc1 N1 C14 24.80(14) . .
C4 Sc1 N1 C14 161.57(12) . .
Sc1 Sc1 N1 C14 -97.47(12) 2_566 .
N4 Sc1 N2 C4 -48.20(10) 2_566 .
N1 Sc1 N2 C4 60.42(9) . .
N4 Sc1 N2 C4 -135.45(9) . .
P1 Sc1 N2 C4 158.83(7) . .
C34 Sc1 N2 C4 -163.88(8) . .
Sc1 Sc1 N2 C4 -93.99(9) 2_566 .
N4 Sc1 N2 C6 103.64(12) 2_566 .
N1 Sc1 N2 C6 -147.73(12) . .
N4 Sc1 N2 C6 16.40(12) . .
P1 Sc1 N2 C6 -49.32(13) . .
C34 Sc1 N2 C6 -12.03(12) . .
C4 Sc1 N2 C6 151.85(17) . .
Sc1 Sc1 N2 C6 57.86(12) 2_566 .
N4 Sc1 N4 C34 152.65(11) 2_566 .
N2 Sc1 N4 C34 -103.19(9) . .
N1 Sc1 N4 C34 19.68(19) . .
P1 Sc1 N4 C34 22.03(8) . .
C4 Sc1 N4 C34 -125.35(9) . .
Sc1 Sc1 N4 C34 152.65(11) 2_566 .
N4 Sc1 N4 Sc1 0.0 2_566 2_566
N2 Sc1 N4 Sc1 104.17(5) . 2_566
N1 Sc1 N4 Sc1 -132.96(12) . 2_566
P1 Sc1 N4 Sc1 -130.61(5) . 2_566
C34 Sc1 N4 Sc1 -152.65(11) . 2_566
C4 Sc1 N4 Sc1 82.01(6) . 2_566
C14 N1 C2 C3 -167.68(13) . .
Sc1 N1 C2 C3 21.30(17) . .
C14 N1 C2 C1 11.3(2) . .
Sc1 N1 C2 C1 -159.75(12) . .
N1 C2 C3 C4 22.0(2) . .
C1 C2 C3 C4 -156.98(15) . .
C6 N2 C4 C3 166.41(13) . .
Sc1 N2 C4 C3 -39.25(16) . .
C6 N2 C4 C5 -14.8(2) . .
Sc1 N2 C4 C5 139.50(12) . .
C6 N2 C4 Sc1 -154.33(15) . .
C2 C3 C4 N2 -11.1(2) . .
C2 C3 C4 C5 170.07(15) . .
C2 C3 C4 Sc1 -38.26(16) . .
N4 Sc1 C4 N2 133.81(9) 2_566 .
N1 Sc1 C4 N2 -116.01(10) . .
N4 Sc1 C4 N2 52.87(10) . .
P1 Sc1 C4 N2 -36.90(12) . .
C34 Sc1 C4 N2 21.34(11) . .
Sc1 Sc1 C4 N2 95.32(9) 2_566 .
N4 Sc1 C4 C3 -78.48(9) 2_566 .
N2 Sc1 C4 C3 147.71(14) . .
N1 Sc1 C4 C3 31.70(8) . .
N4 Sc1 C4 C3 -159.42(8) . .
P1 Sc1 C4 C3 110.81(9) . .
C34 Sc1 C4 C3 169.05(8) . .
Sc1 Sc1 C4 C3 -116.97(8) 2_566 .
N4 Sc1 C4 C5 52.72(18) 2_566 .
N2 Sc1 C4 C5 -81.09(19) . .
N1 Sc1 C4 C5 162.91(19) . .
N4 Sc1 C4 C5 -28.21(19) . .
P1 Sc1 C4 C5 -117.99(17) . .
C34 Sc1 C4 C5 -59.74(19) . .
Sc1 Sc1 C4 C5 14.24(19) 2_566 .
C4 N2 C6 C7 -84.11(16) . .
Sc1 N2 C6 C7 127.34(12) . .
C11 N3 C7 C6 85.73(16) . .
C8 N3 C7 C6 -133.41(14) . .
N2 C6 C7 N3 -178.04(12) . .
C7 N3 C8 C9 76.91(18) . .
C11 N3 C8 C9 -143.66(16) . .
C7 N3 C8 C10 -47.9(2) . .
C11 N3 C8 C10 91.53(19) . .
C7 N3 C11 C12 86.33(18) . .
C8 N3 C11 C12 -54.1(2) . .
C7 N3 C11 C13 -146.50(15) . .
C8 N3 C11 C13 73.06(19) . .
C2 N1 C14 C19 -82.90(17) . .
Sc1 N1 C14 C19 86.19(15) . .
C2 N1 C14 C15 101.01(15) . .
Sc1 N1 C14 C15 -89.89(15) . .
C19 C14 C15 C16 2.9(2) . .
N1 C14 C15 C16 178.96(13) . .
C19 C14 C15 C23 -175.37(13) . .
N1 C14 C15 C23 0.69(19) . .
C14 C15 C16 C17 -0.2(2) . .
C23 C15 C16 C17 178.04(15) . .
C15 C16 C17 C18 -1.8(2) . .
C16 C17 C18 C19 1.2(2) . .
C15 C14 C19 C18 -3.5(2) . .
N1 C14 C19 C18 -179.39(13) . .
C15 C14 C19 C20 172.62(13) . .
N1 C14 C19 C20 -3.3(2) . .
C17 C18 C19 C14 1.4(2) . .
C17 C18 C19 C20 -174.79(14) . .
C14 C19 C20 C22 139.40(15) . .
C18 C19 C20 C22 -44.6(2) . .
C14 C19 C20 C21 -96.97(16) . .
C18 C19 C20 C21 79.06(17) . .
C16 C15 C23 C24 -21.4(2) . .
C14 C15 C23 C24 156.80(13) . .
C16 C15 C23 C25 103.81(17) . .
C14 C15 C23 C25 -78.01(17) . .
C34 P1 C26 C27 -27.87(15) . .
Sc1 P1 C26 C27 59.53(15) . .
C34 P1 C26 C31 152.09(10) . .
Sc1 P1 C26 C31 -120.52(10) . .
C31 C26 C27 C28 -6.5(2) . .
P1 C26 C27 C28 173.46(12) . .
C31 C26 C27 C33 169.29(14) . .
P1 C26 C27 C33 -10.8(2) . .
C26 C27 C28 C29 3.9(2) . .
C33 C27 C28 C29 -172.10(16) . .
C27 C28 C29 C30 1.2(3) . .
C28 C29 C30 C31 -3.8(3) . .
C29 C30 C31 C26 1.1(2) . .
C29 C30 C31 C32 -179.00(16) . .
C27 C26 C31 C30 4.1(2) . .
P1 C26 C31 C30 -175.90(12) . .
C27 C26 C31 C32 -175.85(14) . .
P1 C26 C31 C32 4.19(18) . .
Sc1 N4 C34 C35 -87.5(2) 2_566 .
Sc1 N4 C34 C35 151.87(11) . .
Sc1 N4 C34 P1 87.28(18) 2_566 .
Sc1 N4 C34 P1 -33.34(11) . .
Sc1 N4 C34 Sc1 120.63(19) 2_566 .
C26 P1 C34 N4 157.01(10) . .
Sc1 P1 C34 N4 27.10(9) . .
C26 P1 C34 C35 -28.59(15) . .
Sc1 P1 C34 C35 -158.50(13) . .
C26 P1 C34 Sc1 129.91(6) . .
N4 Sc1 C34 N4 -28.90(12) 2_566 .
N2 Sc1 C34 N4 84.16(9) . .
N1 Sc1 C34 N4 -171.26(9) . .
P1 Sc1 C34 N4 -147.29(11) . .
C4 Sc1 C34 N4 74.03(10) . .
Sc1 Sc1 C34 N4 -18.99(8) 2_566 .
N4 Sc1 C34 C35 -106.7(2) 2_566 .
N2 Sc1 C34 C35 6.4(2) . .
N1 Sc1 C34 C35 111.0(2) . .
N4 Sc1 C34 C35 -77.8(2) . .
P1 Sc1 C34 C35 134.9(2) . .
C4 Sc1 C34 C35 -3.8(2) . .
Sc1 Sc1 C34 C35 -96.8(2) 2_566 .
N4 Sc1 C34 P1 118.39(5) 2_566 .
N2 Sc1 C34 P1 -128.55(5) . .
N1 Sc1 C34 P1 -23.97(8) . .
N4 Sc1 C34 P1 147.29(11) . .
C4 Sc1 C34 P1 -138.68(5) . .
Sc1 Sc1 C34 P1 128.30(5) 2_566 .
N4 C34 C35 C40 141.25(14) . .
P1 C34 C35 C40 -32.77(19) . .
Sc1 C34 C35 C40 -157.25(17) . .
N4 C34 C35 C36 -37.4(2) . .
P1 C34 C35 C36 148.62(12) . .
Sc1 C34 C35 C36 24.1(3) . .
C40 C35 C36 C37 1.5(2) . .
C34 C35 C36 C37 -179.86(14) . .
C35 C36 C37 C38 -1.5(2) . .
C36 C37 C38 C39 0.1(3) . .
C37 C38 C39 C40 1.3(3) . .
C36 C35 C40 C39 -0.2(2) . .
C34 C35 C40 C39 -178.80(14) . .
C38 C39 C40 C35 -1.2(3) . .
C43 C41 C42 C43 0.7(3) 2_757 .
C41 C42 C43 C41 -0.7(3) . 2_757
