#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120884.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_4120884
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            'C80 H122 N10 P2 Sc2'
_chemical_formula_weight         1375.74
_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                104.610(4)
_cell_angle_beta                 91.334(4)
_cell_angle_gamma                102.380(4)
_cell_formula_units_Z            1
_cell_length_a                   11.507(3)
_cell_length_b                   11.878(3)
_cell_length_c                   15.446(3)
_cell_measurement_reflns_used    2475
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.18
_cell_volume                     1988.7(8)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14920
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0657
_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)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                4764
_reflns_number_total             8128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406413d_2.cif
_cod_data_source_block           mo_dm11537_0m
_cod_original_cell_volume        1988.8(7)
_cod_database_code               4120884
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 0.12608(6) 0.11993(6) 0.08004(5) 0.0154(2) Uani 1 1 d .
P1 P -0.08364(8) -0.01053(9) 0.08540(7) 0.0179(2) Uani 1 1 d .
N1 N 0.2832(3) 0.2641(3) 0.0787(2) 0.0170(7) Uani 1 1 d .
N2 N 0.2497(3) 0.0556(3) 0.1499(2) 0.0180(7) Uani 1 1 d .
N3 N 0.2145(3) -0.0110(3) 0.3743(2) 0.0215(7) Uani 1 1 d .
N4 N 0.0603(3) 0.2651(3) 0.1888(2) 0.0196(7) Uani 1 1 d .
N5 N -0.1133(3) 0.4653(3) 0.3876(2) 0.0288(8) Uani 1 1 d .
C1 C 0.4755(3) 0.3097(4) 0.0142(3) 0.0275(10) Uani 1 1 d .
H1A H 0.4536 0.2916 -0.0504 0.041 Uiso 1 1 calc R
H1B H 0.5544 0.2941 0.0237 0.041 Uiso 1 1 calc R
H1C H 0.4776 0.3940 0.0422 0.041 Uiso 1 1 calc R
C2 C 0.3844(3) 0.2320(3) 0.0556(3) 0.0173(8) Uani 1 1 d .
C3 C 0.4128(3) 0.1275(3) 0.0674(3) 0.0209(9) Uani 1 1 d .
H3 H 0.4777 0.1042 0.0363 0.025 Uiso 1 1 calc R
C4 C 0.3580(3) 0.0531(3) 0.1190(3) 0.0184(8) Uani 1 1 d .
C5 C 0.4273(3) -0.0338(3) 0.1393(3) 0.0235(9) Uani 1 1 d .
H5A H 0.4379 -0.0217 0.2044 0.035 Uiso 1 1 calc R
H5B H 0.5057 -0.0199 0.1153 0.035 Uiso 1 1 calc R
H5C H 0.3832 -0.1158 0.1112 0.035 Uiso 1 1 calc R
C6 C 0.2091(3) -0.0111(3) 0.2149(3) 0.0192(8) Uani 1 1 d .
H6A H 0.2302 -0.0898 0.1969 0.023 Uiso 1 1 calc R
H6B H 0.1210 -0.0255 0.2139 0.023 Uiso 1 1 calc R
C7 C 0.2625(3) 0.0526(3) 0.3100(3) 0.0216(9) Uani 1 1 d .
H7A H 0.3502 0.0616 0.3123 0.026 Uiso 1 1 calc R
H7B H 0.2464 0.1336 0.3268 0.026 Uiso 1 1 calc R
C8 C 0.2526(4) -0.1240(4) 0.3681(3) 0.0283(10) Uani 1 1 d .
H8 H 0.2612 -0.1577 0.3030 0.034 Uiso 1 1 calc R
C9 C 0.1561(5) -0.2143(4) 0.3938(4) 0.0469(14) Uani 1 1 d .
H9A H 0.1481 -0.1888 0.4584 0.070 Uiso 1 1 calc R
H9B H 0.1771 -0.2923 0.3789 0.070 Uiso 1 1 calc R
H9C H 0.0802 -0.2205 0.3607 0.070 Uiso 1 1 calc R
C10 C 0.3734(4) -0.1125(5) 0.4168(3) 0.0476(14) Uani 1 1 d .
H10A H 0.4349 -0.0564 0.3963 0.071 Uiso 1 1 calc R
H10B H 0.3934 -0.1909 0.4039 0.071 Uiso 1 1 calc R
H10C H 0.3692 -0.0827 0.4816 0.071 Uiso 1 1 calc R
C11 C 0.2129(4) 0.0644(4) 0.4661(3) 0.0273(10) Uani 1 1 d .
H11 H 0.1991 0.0095 0.5062 0.033 Uiso 1 1 calc R
C12 C 0.1061(4) 0.1221(4) 0.4703(3) 0.0338(11) Uani 1 1 d .
H12A H 0.1222 0.1869 0.4405 0.051 Uiso 1 1 calc R
H12B H 0.0924 0.1544 0.5332 0.051 Uiso 1 1 calc R
H12C H 0.0350 0.0620 0.4400 0.051 Uiso 1 1 calc R
C13 C 0.3262(4) 0.1582(4) 0.5048(3) 0.0370(11) Uani 1 1 d .
H13A H 0.3941 0.1200 0.5015 0.055 Uiso 1 1 calc R
H13B H 0.3181 0.1972 0.5676 0.055 Uiso 1 1 calc R
H13C H 0.3397 0.2180 0.4703 0.055 Uiso 1 1 calc R
C14 C 0.2811(3) 0.3883(3) 0.0948(3) 0.0203(9) Uani 1 1 d .
C15 C 0.3195(3) 0.4629(4) 0.1820(3) 0.0232(9) Uani 1 1 d .
C16 C 0.3099(4) 0.5805(4) 0.2004(3) 0.0324(10) Uani 1 1 d .
H16 H 0.3364 0.6320 0.2585 0.039 Uiso 1 1 calc R
C17 C 0.2628(4) 0.6249(4) 0.1364(3) 0.0361(11) Uani 1 1 d .
H17 H 0.2563 0.7058 0.1506 0.043 Uiso 1 1 calc R
C18 C 0.2252(4) 0.5509(4) 0.0517(3) 0.0294(10) Uani 1 1 d .
H18 H 0.1923 0.5817 0.0082 0.035 Uiso 1 1 calc R
C19 C 0.2341(3) 0.4331(4) 0.0286(3) 0.0233(9) Uani 1 1 d .
C20 C 0.1939(3) 0.3564(4) -0.0662(3) 0.0252(9) Uani 1 1 d .
H20 H 0.2101 0.2758 -0.0708 0.030 Uiso 1 1 calc R
C21 C 0.0600(4) 0.3400(4) -0.0876(3) 0.0350(11) Uani 1 1 d .
H21A H 0.0156 0.2988 -0.0468 0.053 Uiso 1 1 calc R
H21B H 0.0373 0.2924 -0.1497 0.053 Uiso 1 1 calc R
H21C H 0.0410 0.4184 -0.0799 0.053 Uiso 1 1 calc R
C22 C 0.2664(4) 0.4102(4) -0.1344(3) 0.0320(10) Uani 1 1 d .
H22A H 0.2489 0.4877 -0.1333 0.048 Uiso 1 1 calc R
H22B H 0.2445 0.3561 -0.1947 0.048 Uiso 1 1 calc R
H22C H 0.3518 0.4209 -0.1187 0.048 Uiso 1 1 calc R
C23 C 0.3666(3) 0.4146(4) 0.2546(3) 0.0267(10) Uani 1 1 d .
H23 H 0.3416 0.3254 0.2350 0.032 Uiso 1 1 calc R
C24 C 0.3155(4) 0.4573(4) 0.3454(3) 0.0347(11) Uani 1 1 d .
H24A H 0.3371 0.4137 0.3871 0.052 Uiso 1 1 calc R
H24B H 0.2284 0.4423 0.3365 0.052 Uiso 1 1 calc R
H24C H 0.3486 0.5431 0.3704 0.052 Uiso 1 1 calc R
C25 C 0.5020(4) 0.4492(5) 0.2671(3) 0.0394(12) Uani 1 1 d .
H25A H 0.5348 0.4163 0.2107 0.059 Uiso 1 1 calc R
H25B H 0.5297 0.4171 0.3143 0.059 Uiso 1 1 calc R
H25C H 0.5289 0.5364 0.2843 0.059 Uiso 1 1 calc R
C26 C -0.1880(3) 0.0507(3) 0.1618(3) 0.0207(9) Uani 1 1 d .
C27 C -0.2122(4) 0.0133(4) 0.2415(3) 0.0287(10) Uani 1 1 d .
C28 C -0.2848(4) 0.0650(4) 0.3020(3) 0.0366(12) Uani 1 1 d .
H28 H -0.3004 0.0379 0.3543 0.044 Uiso 1 1 calc R
C29 C -0.3346(4) 0.1543(5) 0.2882(3) 0.0426(13) Uani 1 1 d .
H29 H -0.3842 0.1887 0.3304 0.051 Uiso 1 1 calc R
C30 C -0.3121(3) 0.1938(4) 0.2124(3) 0.0348(11) Uani 1 1 d .
H30 H -0.3441 0.2578 0.2035 0.042 Uiso 1 1 calc R
C31 C -0.2425(3) 0.1407(4) 0.1485(3) 0.0252(9) Uani 1 1 d .
C32 C -0.2234(4) 0.1877(4) 0.0659(3) 0.0296(10) Uani 1 1 d .
H32A H -0.1381 0.2205 0.0639 0.044 Uiso 1 1 calc R
H32B H -0.2672 0.2506 0.0687 0.044 Uiso 1 1 calc R
H32C H -0.2525 0.1223 0.0119 0.044 Uiso 1 1 calc R
C33 C -0.1576(4) -0.0843(4) 0.2617(3) 0.0375(11) Uani 1 1 d .
H33A H -0.2043 -0.1196 0.3044 0.056 Uiso 1 1 calc R
H33B H -0.0752 -0.0498 0.2876 0.056 Uiso 1 1 calc R
H33C H -0.1582 -0.1463 0.2060 0.056 Uiso 1 1 calc R
C34 C 0.0318(3) 0.2347(4) 0.2654(3) 0.0213(9) Uani 1 1 d .
H34 H 0.0503 0.1635 0.2730 0.026 Uiso 1 1 calc R
C35 C -0.0216(3) 0.2984(3) 0.3329(3) 0.0200(8) Uani 1 1 d .
H35 H -0.0356 0.2728 0.3860 0.024 Uiso 1 1 calc R
C36 C -0.0553(3) 0.4004(4) 0.3240(3) 0.0218(9) Uani 1 1 d .
C37 C -0.0244(3) 0.4354(4) 0.2455(3) 0.0225(9) Uani 1 1 d .
H37 H -0.0418 0.5063 0.2361 0.027 Uiso 1 1 calc R
C38 C 0.0312(3) 0.3658(3) 0.1828(3) 0.0216(9) Uani 1 1 d .
H38 H 0.0507 0.3917 0.1305 0.026 Uiso 1 1 calc R
C39 C -0.1544(4) 0.4189(4) 0.4636(3) 0.0356(11) Uani 1 1 d .
H39A H -0.2153 0.3444 0.4416 0.053 Uiso 1 1 calc R
H39B H -0.1887 0.4778 0.5051 0.053 Uiso 1 1 calc R
H39C H -0.0869 0.4035 0.4949 0.053 Uiso 1 1 calc R
C40 C -0.1673(4) 0.5567(4) 0.3672(3) 0.0358(11) Uani 1 1 d .
H40A H -0.1064 0.6154 0.3487 0.054 Uiso 1 1 calc R
H40B H -0.2014 0.5968 0.4208 0.054 Uiso 1 1 calc R
H40C H -0.2306 0.5195 0.3185 0.054 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
N2 Sc1 N1 83.91(11) . .
N2 Sc1 N4 106.32(12) . .
N1 Sc1 N4 85.92(11) . .
N2 Sc1 P1 113.69(9) . 2
N1 Sc1 P1 102.01(9) . 2
N4 Sc1 P1 139.77(8) . 2
N2 Sc1 P1 106.63(9) . .
N1 Sc1 P1 167.02(8) . .
N4 Sc1 P1 83.86(8) . .
P1 Sc1 P1 80.98(4) 2 .
C26 P1 Sc1 127.42(13) . 2
C26 P1 Sc1 119.79(12) . .
Sc1 P1 Sc1 99.03(4) 2 .
C2 N1 C14 118.1(3) . .
C2 N1 Sc1 117.3(2) . .
C14 N1 Sc1 124.5(2) . .
C4 N2 C6 119.0(3) . .
C4 N2 Sc1 118.9(2) . .
C6 N2 Sc1 120.4(2) . .
C7 N3 C11 115.2(3) . .
C7 N3 C8 114.8(3) . .
C11 N3 C8 115.7(3) . .
C38 N4 C34 113.9(3) . .
C38 N4 Sc1 130.2(3) . .
C34 N4 Sc1 115.2(2) . .
C36 N5 C40 120.2(3) . .
C36 N5 C39 119.3(3) . .
C40 N5 C39 117.6(3) . .
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 123.5(3) . .
N1 C2 C1 119.9(3) . .
C3 C2 C1 116.6(3) . .
C4 C3 C2 128.3(3) . .
C4 C3 H3 115.8 . .
C2 C3 H3 115.8 . .
N2 C4 C3 123.4(3) . .
N2 C4 C5 120.4(3) . .
C3 C4 C5 116.2(3) . .
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 113.3(3) . .
N2 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
N2 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N3 C7 C6 112.3(3) . .
N3 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
N3 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
N3 C8 C9 111.0(3) . .
N3 C8 C10 116.1(4) . .
C9 C8 C10 111.5(4) . .
N3 C8 H8 105.8 . .
C9 C8 H8 105.8 . .
C10 C8 H8 105.8 . .
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 C13 116.5(3) . .
N3 C11 C12 109.4(3) . .
C13 C11 C12 110.4(4) . .
N3 C11 H11 106.7 . .
C13 C11 H11 106.7 . .
C12 C11 H11 106.7 . .
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 120.6(3) . .
C19 C14 N1 121.8(4) . .
C15 C14 N1 117.5(3) . .
C16 C15 C14 118.3(4) . .
C16 C15 C23 120.7(4) . .
C14 C15 C23 121.0(3) . .
C15 C16 C17 121.6(4) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C18 C17 C16 119.5(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.7(4) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C18 C19 C14 118.3(4) . .
C18 C19 C20 119.5(4) . .
C14 C19 C20 122.2(3) . .
C19 C20 C21 111.5(3) . .
C19 C20 C22 110.4(3) . .
C21 C20 C22 111.1(4) . .
C19 C20 H20 107.9 . .
C21 C20 H20 107.9 . .
C22 C20 H20 107.9 . .
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 . .
C25 C23 C15 111.3(3) . .
C25 C23 C24 109.3(4) . .
C15 C23 C24 112.3(3) . .
C25 C23 H23 107.9 . .
C15 C23 H23 107.9 . .
C24 C23 H23 107.9 . .
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 . .
C31 C26 C27 116.4(4) . .
C31 C26 P1 122.7(3) . .
C27 C26 P1 120.9(3) . .
C28 C27 C26 120.8(4) . .
C28 C27 C33 118.9(4) . .
C26 C27 C33 120.2(4) . .
C29 C28 C27 121.5(4) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 119.3(4) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C31 120.6(4) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C26 121.3(4) . .
C30 C31 C32 117.5(4) . .
C26 C31 C32 121.1(3) . .
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 125.2(4) . .
N4 C34 H34 117.4 . .
C35 C34 H34 117.4 . .
C34 C35 C36 120.1(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
N5 C36 C35 122.8(4) . .
N5 C36 C37 121.3(4) . .
C35 C36 C37 115.9(3) . .
C38 C37 C36 119.1(4) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
N4 C38 C37 125.8(4) . .
N4 C38 H38 117.1 . .
C37 C38 H38 117.1 . .
N5 C39 H39A 109.5 . .
N5 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N5 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N2 2.141(3) .
Sc1 N1 2.212(3) .
Sc1 N4 2.351(3) .
Sc1 P1 2.5402(14) 2
Sc1 P1 2.5889(12) .
P1 C26 1.836(4) .
P1 Sc1 2.5402(14) 2
N1 C2 1.330(4) .
N1 C14 1.439(5) .
N2 C4 1.348(4) .
N2 C6 1.455(5) .
N3 C7 1.444(5) .
N3 C11 1.477(5) .
N3 C8 1.480(5) .
N4 C38 1.334(5) .
N4 C34 1.349(5) .
N5 C36 1.369(5) .
N5 C40 1.456(5) .
N5 C39 1.464(5) .
C1 C2 1.509(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.402(5) .
C3 C4 1.398(5) .
C3 H3 0.9500 .
C4 C5 1.517(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.519(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.505(6) .
C8 C10 1.528(6) .
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 C13 1.518(6) .
C11 C12 1.526(5) .
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 1.412(5) .
C14 C15 1.413(6) .
C15 C16 1.381(6) .
C15 C23 1.520(6) .
C16 C17 1.383(6) .
C16 H16 0.9500 .
C17 C18 1.379(6) .
C17 H17 0.9500 .
C18 C19 1.381(5) .
C18 H18 0.9500 .
C19 C20 1.517(6) .
C20 C21 1.529(5) .
C20 C22 1.537(5) .
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 C25 1.518(5) .
C23 C24 1.543(6) .
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 C31 1.404(5) .
C26 C27 1.425(6) .
C27 C28 1.384(6) .
C27 C33 1.524(6) .
C28 C29 1.366(7) .
C28 H28 0.9500 .
C29 C30 1.378(7) .
C29 H29 0.9500 .
C30 C31 1.397(6) .
C30 H30 0.9500 .
C31 C32 1.519(6) .
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 1.367(5) .
C34 H34 0.9500 .
C35 C36 1.385(5) .
C35 H35 0.9500 .
C36 C37 1.407(5) .
C37 C38 1.372(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
