# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010
data_global
_journal_name_full Chem.Commun.
_journal_coden_Cambridge 0182
_publ_contact_author_name 'Chen, Yaofeng'
_publ_contact_author_email yaofchen@mail.sioc.ac.cn
_publ_section_title
;
The scandium terminal imido complexes induced C-H
bond selenation and the formation of Sc-Se bond
;
_publ_author_name 'Yaofeng Chen'
# Attachment '- CIF.cif'
#==============================================================================
data_a
_database_code_depnum_ccdc_archive 'CCDC 785930'
#TrackingRef '- CIF.cif'
_audit_update_record
;
2010-09-23 # Formatted by publCIF
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;\
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-3-
[N-(2-{N,N-dimethylamino}ethyl)imino]-1-methylbut-1-\
enyl}amido-\kN^1^,N^2^,N^3^}[N-(2,6-\
diisopropylphenyl)
amido][4-(N,N-dimethylamino)pyridine-2-selenolate-\kN^1^,
Se]scandium(III), adduct with toluene 1 : 0.75
;
_chemical_name_common
;
\ (N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N,N-
dimethylamino)ethyl)imino)-1-methylbut-1-\ enyl)amido-
kappaN$1!,N$2!,N$3!)(N-(2,6-\ diisopropylphenyl) amido)(4-(N,N-
dimethylamino)pyridine-2-selenolate-kappaN$1!, Se)scandium(iii), adduct
with toluene 1
;
_chemical_melting_point ?
_chemical_formula_moiety 'C40 H61 N6 Sc Se, 0.75 (C7 H8)'
_chemical_formula_sum 'C45.25 H67 N6 Sc Se'
_chemical_formula_weight 818.97
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 16.9407(16)
_cell_length_b 10.3275(10)
_cell_length_c 27.971(3)
_cell_angle_alpha 90.00
_cell_angle_beta 103.202(2)
_cell_angle_gamma 90.00
_cell_volume 4764.3(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 1859
_cell_measurement_theta_min 2.33
_cell_measurement_theta_max 17.34
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.11
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.142
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1742
_exptl_absorpt_coefficient_mu 0.953
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.7315
_exptl_absorpt_correction_T_max 0.9024
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(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 CCD-LDI-APEX1
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 23727
_diffrn_reflns_av_R_equivalents 0.0774
_diffrn_reflns_av_sigmaI/netI 0.1045
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_theta_min 2.11
_diffrn_reflns_theta_max 25.10
_reflns_number_total 8464
_reflns_number_gt 4390
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART v5.622 (Bruker, 2007)'
_computing_cell_refinement 'SAINT v6.02 (Bruker, 2007)'
_computing_data_reduction 'SAINT v6.02 (Bruker, 2007)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003)
;
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_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^)+(0.0912P)^2^+0.0000P] 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 mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 8464
_refine_ls_number_parameters 554
_refine_ls_number_restraints 199
_refine_ls_R_factor_all 0.1424
_refine_ls_R_factor_gt 0.0680
_refine_ls_wR_factor_ref 0.1807
_refine_ls_wR_factor_gt 0.1570
_refine_ls_goodness_of_fit_ref 0.928
_refine_ls_restrained_S_all 0.942
_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
Sc1 Sc 0.65789(5) 0.15210(9) 0.40010(3) 0.0424(3) Uani 1 1 d . A .
Se1 Se 0.61053(4) 0.40396(5) 0.37492(2) 0.0617(2) Uani 1 1 d . . .
N1 N 0.7827(2) 0.1414(4) 0.38856(14) 0.0448(10) Uani 1 1 d . . .
N4 N 0.5996(2) 0.1852(4) 0.31955(15) 0.0478(10) Uani 1 1 d . . .
N5 N 0.4504(3) 0.3278(6) 0.1896(2) 0.0841(16) Uani 1 1 d . . .
N6 N 0.6778(3) 0.1942(5) 0.47439(16) 0.0524(12) Uani 1 1 d . . .
H1 H 0.661(3) 0.266(4) 0.4688(17) 0.037(15) Uiso 1 1 d . . .
C1 C 0.9167(3) 0.0405(6) 0.3933(3) 0.086(2) Uani 1 1 d . . .
H1C H 0.9457 0.0253 0.4266 0.129 Uiso 1 1 calc R . .
H1B H 0.9303 0.1247 0.3830 0.129 Uiso 1 1 calc R . .
H1A H 0.9313 -0.0242 0.3723 0.129 Uiso 1 1 calc R . .
C2 C 0.8267(3) 0.0338(5) 0.3903(2) 0.0568(14) Uani 1 1 d . . .
C3 C 0.7948(4) -0.0915(5) 0.3898(2) 0.0689(17) Uani 1 1 d . . .
H3 H 0.8328 -0.1577 0.3927 0.083 Uiso 1 1 calc R . .
C4 C 0.7144(4) -0.1329(5) 0.38547(19) 0.0592(15) Uani 1 1 d . A .
C5 C 0.7031(4) -0.2793(5) 0.3802(3) 0.099(2) Uani 1 1 d . . .
H5A H 0.6612 -0.2981 0.3517 0.149 Uiso 1 1 calc R . .
H5B H 0.6881 -0.3133 0.4088 0.149 Uiso 1 1 calc R . .
H5C H 0.7529 -0.3185 0.3769 0.149 Uiso 1 1 calc R . .
N2 N 0.6532(3) -0.0557(4) 0.38651(16) 0.0573(12) Uani 1 1 d DU . .
C6 C 0.5714(5) -0.1160(8) 0.3764(7) 0.081(3) Uani 0.594(7) 1 d PDU A 1
H6A H 0.5660 -0.1722 0.3480 0.098 Uiso 0.594(7) 1 calc PR A 1
H6B H 0.5676 -0.1699 0.4042 0.098 Uiso 0.594(7) 1 calc PR A 1
C7 C 0.5061(6) -0.0282(9) 0.3675(4) 0.084(3) Uani 0.594(7) 1 d PDU A 1
H7B H 0.4577 -0.0730 0.3714 0.100 Uiso 0.594(7) 1 calc PR A 1
H7A H 0.4967 0.0015 0.3338 0.100 Uiso 0.594(7) 1 calc PR A 1
N3 N 0.5204(3) 0.0901(5) 0.40192(18) 0.0722(13) Uani 1 1 d DU . .
C31 C 0.4544(8) 0.1696(14) 0.3831(6) 0.099(4) Uani 0.594(7) 1 d PU A 1
H31B H 0.4057 0.1295 0.3881 0.149 Uiso 0.594(7) 1 calc PR A 1
H31A H 0.4500 0.1826 0.3486 0.149 Uiso 0.594(7) 1 calc PR A 1
H31C H 0.4618 0.2517 0.3997 0.149 Uiso 0.594(7) 1 calc PR A 1
C32 C 0.5208(7) 0.0234(12) 0.4471(4) 0.089(4) Uani 0.594(7) 1 d PU A 1
H32A H 0.4773 -0.0385 0.4418 0.134 Uiso 0.594(7) 1 calc PR A 1
H32B H 0.5136 0.0848 0.4716 0.134 Uiso 0.594(7) 1 calc PR A 1
H32C H 0.5715 -0.0207 0.4582 0.134 Uiso 0.594(7) 1 calc PR A 1
C6A C 0.5765(7) -0.1216(10) 0.3899(10) 0.083(3) Uani 0.406(7) 1 d PDU A 2
H6AA H 0.5438 -0.1353 0.3570 0.099 Uiso 0.406(7) 1 calc PR A 2
H6AB H 0.5895 -0.2059 0.4049 0.099 Uiso 0.406(7) 1 calc PR A 2
C7A C 0.5303(8) -0.0516(10) 0.4174(6) 0.084(3) Uani 0.406(7) 1 d PDU A 2
H7AB H 0.5567 -0.0565 0.4520 0.100 Uiso 0.406(7) 1 calc PR A 2
H7AA H 0.4772 -0.0911 0.4130 0.100 Uiso 0.406(7) 1 calc PR A 2
C32A C 0.4891(8) 0.1804(14) 0.4417(5) 0.068(4) Uani 0.406(7) 1 d PU A 2
H32D H 0.4343 0.1576 0.4421 0.102 Uiso 0.406(7) 1 calc PR A 2
H32E H 0.4913 0.2698 0.4327 0.102 Uiso 0.406(7) 1 calc PR A 2
H32F H 0.5233 0.1668 0.4738 0.102 Uiso 0.406(7) 1 calc PR A 2
C31A C 0.4531(10) 0.1175(17) 0.3570(7) 0.074(4) Uani 0.406(7) 1 d PU A 2
H31F H 0.4530 0.2080 0.3491 0.112 Uiso 0.406(7) 1 calc PR A 2
H31E H 0.4018 0.0943 0.3637 0.112 Uiso 0.406(7) 1 calc PR A 2
H31D H 0.4620 0.0675 0.3297 0.112 Uiso 0.406(7) 1 calc PR A 2
C11 C 0.8206(3) 0.2623(5) 0.3804(2) 0.0475(13) Uani 1 1 d . . .
C12 C 0.8575(3) 0.3411(5) 0.4196(2) 0.0558(14) Uani 1 1 d . . .
C13 C 0.8880(4) 0.4594(6) 0.4090(3) 0.0790(19) Uani 1 1 d . . .
H13 H 0.9132 0.5129 0.4347 0.095 Uiso 1 1 calc R . .
C14 C 0.8822(4) 0.5000(6) 0.3615(3) 0.087(2) Uani 1 1 d . . .
H14 H 0.9014 0.5813 0.3554 0.104 Uiso 1 1 calc R . .
C15 C 0.8484(4) 0.4211(5) 0.3234(3) 0.0747(18) Uani 1 1 d . . .
H15 H 0.8462 0.4480 0.2914 0.090 Uiso 1 1 calc R . .
C16 C 0.8168(3) 0.2997(5) 0.3316(2) 0.0544(14) Uani 1 1 d . . .
C17 C 0.7822(3) 0.2152(5) 0.2874(2) 0.0599(15) Uani 1 1 d . . .
H17 H 0.7498 0.1470 0.2980 0.072 Uiso 1 1 calc R . .
C18 C 0.8501(4) 0.1495(7) 0.2677(2) 0.100(2) Uani 1 1 d . . .
H18B H 0.8860 0.2144 0.2601 0.150 Uiso 1 1 calc R . .
H18A H 0.8267 0.1015 0.2385 0.150 Uiso 1 1 calc R . .
H18C H 0.8800 0.0918 0.2922 0.150 Uiso 1 1 calc R . .
C19 C 0.7266(4) 0.2904(6) 0.2452(2) 0.0816(19) Uani 1 1 d . . .
H19C H 0.7584 0.3512 0.2316 0.122 Uiso 1 1 calc R . .
H19B H 0.6861 0.3360 0.2575 0.122 Uiso 1 1 calc R . .
H19A H 0.7009 0.2308 0.2201 0.122 Uiso 1 1 calc R . .
C20 C 0.8675(4) 0.3035(6) 0.4723(2) 0.0737(18) Uani 1 1 d . . .
H20 H 0.8367 0.2235 0.4732 0.088 Uiso 1 1 calc R . .
C21 C 0.9559(4) 0.2759(8) 0.4972(3) 0.118(3) Uani 1 1 d . . .
H21C H 0.9623 0.2774 0.5322 0.176 Uiso 1 1 calc R . .
H21B H 0.9900 0.3408 0.4878 0.176 Uiso 1 1 calc R . .
H21A H 0.9709 0.1922 0.4872 0.176 Uiso 1 1 calc R . .
C22 C 0.8340(5) 0.4052(7) 0.5019(3) 0.116(3) Uani 1 1 d . . .
H22A H 0.7784 0.4228 0.4863 0.175 Uiso 1 1 calc R . .
H22C H 0.8652 0.4833 0.5033 0.175 Uiso 1 1 calc R . .
H22B H 0.8373 0.3735 0.5345 0.175 Uiso 1 1 calc R . .
C33 C 0.5753(3) 0.1113(5) 0.2793(2) 0.0586(14) Uani 1 1 d . . .
H33 H 0.5932 0.0259 0.2809 0.070 Uiso 1 1 calc R . .
C34 C 0.5263(3) 0.1528(6) 0.2365(2) 0.0656(16) Uani 1 1 d . . .
H34 H 0.5111 0.0961 0.2102 0.079 Uiso 1 1 calc R . .
C35 C 0.4984(3) 0.2827(6) 0.2320(2) 0.0626(15) Uani 1 1 d . . .
C36 C 0.5237(3) 0.3589(6) 0.2735(2) 0.0594(15) Uani 1 1 d . . .
H36 H 0.5068 0.4447 0.2731 0.071 Uiso 1 1 calc R . .
C37 C 0.5743(3) 0.3080(5) 0.31607(19) 0.0502(13) Uani 1 1 d . . .
C38 C 0.4268(4) 0.4630(7) 0.1864(3) 0.102(2) Uani 1 1 d . . .
H38C H 0.4740 0.5161 0.1973 0.153 Uiso 1 1 calc R . .
H38B H 0.3892 0.4784 0.2068 0.153 Uiso 1 1 calc R . .
H38A H 0.4016 0.4840 0.1529 0.153 Uiso 1 1 calc R . .
C39 C 0.4194(4) 0.2443(8) 0.1477(2) 0.117(3) Uani 1 1 d . . .
H39C H 0.4640 0.2080 0.1363 0.175 Uiso 1 1 calc R . .
H39B H 0.3859 0.2940 0.1218 0.175 Uiso 1 1 calc R . .
H39A H 0.3879 0.1758 0.1573 0.175 Uiso 1 1 calc R . .
C40 C 0.6893(3) 0.1667(5) 0.52433(19) 0.0467(13) Uani 1 1 d . . .
C41 C 0.6618(3) 0.2521(5) 0.5573(2) 0.0561(14) Uani 1 1 d . . .
C42 C 0.6750(3) 0.2162(6) 0.6069(2) 0.0635(16) Uani 1 1 d . . .
H42 H 0.6570 0.2711 0.6285 0.076 Uiso 1 1 calc R . .
C43 C 0.7132(3) 0.1039(6) 0.6246(2) 0.0684(16) Uani 1 1 d . . .
H43 H 0.7218 0.0835 0.6578 0.082 Uiso 1 1 calc R . .
C44 C 0.7387(3) 0.0217(6) 0.59273(19) 0.0572(14) Uani 1 1 d . . .
H44 H 0.7634 -0.0559 0.6048 0.069 Uiso 1 1 calc R . .
C45 C 0.7294(3) 0.0492(5) 0.54386(19) 0.0482(13) Uani 1 1 d . . .
C46 C 0.7632(3) -0.0426(5) 0.5119(2) 0.0590(14) Uani 1 1 d . . .
H46 H 0.7484 -0.0091 0.4782 0.071 Uiso 1 1 calc R . .
C47 C 0.7267(4) -0.1774(6) 0.5114(3) 0.097(2) Uani 1 1 d . . .
H47A H 0.6690 -0.1726 0.4991 0.146 Uiso 1 1 calc R . .
H47C H 0.7385 -0.2117 0.5442 0.146 Uiso 1 1 calc R . .
H47B H 0.7496 -0.2330 0.4906 0.146 Uiso 1 1 calc R . .
C48 C 0.8562(3) -0.0480(7) 0.5272(2) 0.089(2) Uani 1 1 d . . .
H48C H 0.8725 -0.0871 0.5591 0.134 Uiso 1 1 calc R . .
H48B H 0.8777 0.0382 0.5283 0.134 Uiso 1 1 calc R . .
H48A H 0.8765 -0.0986 0.5038 0.134 Uiso 1 1 calc R . .
C49 C 0.6169(4) 0.3769(5) 0.5407(2) 0.0719(17) Uani 1 1 d . . .
H49 H 0.6113 0.3855 0.5052 0.086 Uiso 1 1 calc R . .
C50 C 0.5318(4) 0.3746(7) 0.5511(3) 0.109(3) Uani 1 1 d . . .
H50B H 0.5040 0.4534 0.5394 0.164 Uiso 1 1 calc R . .
H50C H 0.5362 0.3668 0.5858 0.164 Uiso 1 1 calc R . .
H50A H 0.5021 0.3022 0.5345 0.164 Uiso 1 1 calc R . .
C51 C 0.6620(5) 0.4953(7) 0.5657(4) 0.147(4) Uani 1 1 d . . .
H51C H 0.6674 0.4892 0.6005 0.220 Uiso 1 1 calc R . .
H51A H 0.6321 0.5721 0.5535 0.220 Uiso 1 1 calc R . .
H51B H 0.7148 0.4992 0.5586 0.220 Uiso 1 1 calc R . .
C61 C 0.7928(7) 0.7540(8) 0.7265(3) 0.195(5) Uani 0.75 1 d PDU . .
C62 C 0.8673(6) 0.7600(9) 0.7579(3) 0.186(4) Uani 0.75 1 d PDU . .
H62 H 0.8737 0.7907 0.7898 0.223 Uiso 0.75 1 calc PR . .
C63 C 0.9321(6) 0.7188(10) 0.7405(5) 0.189(5) Uani 0.75 1 d PDU . .
H63 H 0.9843 0.7205 0.7602 0.227 Uiso 0.75 1 calc PR . .
C64 C 0.9176(9) 0.6751(9) 0.6933(5) 0.202(5) Uani 0.75 1 d PDU . .
H64 H 0.9618 0.6472 0.6815 0.242 Uiso 0.75 1 calc PR . .
C65 C 0.8430(8) 0.6695(9) 0.6621(4) 0.211(5) Uani 0.75 1 d PDU . .
H65 H 0.8366 0.6388 0.6302 0.253 Uiso 0.75 1 calc PR . .
C66 C 0.7780(7) 0.7104(9) 0.6793(4) 0.208(5) Uani 0.75 1 d PDU . .
H66 H 0.7257 0.7085 0.6596 0.249 Uiso 0.75 1 calc PR . .
C67 C 0.7230(8) 0.7983(12) 0.7451(5) 0.238(7) Uani 0.75 1 d PDU . .
H67C H 0.7417 0.8496 0.7741 0.357 Uiso 0.75 1 calc PR . .
H67A H 0.6937 0.7247 0.7530 0.357 Uiso 0.75 1 calc PR . .
H67B H 0.6879 0.8495 0.7205 0.357 Uiso 0.75 1 calc PR . .
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
Sc1 0.0439(5) 0.0435(5) 0.0412(6) 0.0019(5) 0.0124(4) -0.0041(4)
Se1 0.0780(4) 0.0425(3) 0.0619(4) -0.0041(3) 0.0106(3) -0.0003(3)
N1 0.047(2) 0.042(2) 0.049(3) 0.003(2) 0.019(2) -0.002(2)
N4 0.057(3) 0.047(2) 0.041(3) 0.002(2) 0.014(2) 0.000(2)
N5 0.070(3) 0.108(4) 0.064(4) 0.012(3) -0.006(3) 0.025(3)
N6 0.067(3) 0.051(3) 0.042(3) 0.006(2) 0.017(2) 0.006(2)
C1 0.055(4) 0.093(4) 0.117(6) 0.032(4) 0.032(4) 0.022(3)
C2 0.056(4) 0.060(4) 0.059(4) -0.001(3) 0.023(3) 0.007(3)
C3 0.092(5) 0.045(3) 0.077(4) 0.005(3) 0.035(4) 0.016(3)
C4 0.096(5) 0.040(3) 0.048(3) -0.002(3) 0.027(3) -0.012(3)
C5 0.154(7) 0.046(3) 0.115(6) -0.025(4) 0.065(5) -0.017(4)
N2 0.065(3) 0.041(2) 0.067(3) 0.001(2) 0.017(2) -0.011(2)
C6 0.083(4) 0.074(5) 0.088(8) 0.007(5) 0.021(5) -0.038(3)
C7 0.075(5) 0.084(5) 0.095(6) 0.005(4) 0.027(5) -0.037(4)
N3 0.053(3) 0.097(3) 0.067(3) 0.004(2) 0.016(2) -0.022(2)
C31 0.070(6) 0.107(7) 0.121(9) 0.008(6) 0.022(6) -0.004(5)
C32 0.077(6) 0.098(7) 0.100(6) 0.021(5) 0.033(5) -0.028(5)
C6A 0.080(5) 0.079(5) 0.091(8) 0.002(5) 0.024(5) -0.034(4)
C7A 0.077(6) 0.085(4) 0.090(8) 0.004(5) 0.024(5) -0.031(5)
C32A 0.052(7) 0.083(7) 0.077(7) 0.013(6) 0.028(6) -0.012(6)
C31A 0.051(7) 0.092(9) 0.081(7) 0.000(7) 0.016(5) -0.008(7)
C11 0.038(3) 0.044(3) 0.064(4) 0.007(3) 0.019(3) -0.002(2)
C12 0.045(3) 0.057(3) 0.067(4) -0.001(3) 0.014(3) -0.016(3)
C13 0.080(4) 0.073(4) 0.088(5) -0.013(4) 0.026(4) -0.029(4)
C14 0.098(5) 0.062(4) 0.110(6) 0.004(4) 0.044(5) -0.033(4)
C15 0.089(5) 0.063(4) 0.084(5) 0.007(4) 0.042(4) -0.021(3)
C16 0.049(3) 0.055(3) 0.065(4) 0.009(3) 0.026(3) -0.004(3)
C17 0.067(4) 0.067(4) 0.051(4) 0.001(3) 0.023(3) -0.010(3)
C18 0.101(5) 0.126(6) 0.080(5) -0.018(5) 0.036(4) 0.018(5)
C19 0.084(5) 0.098(5) 0.064(4) 0.012(4) 0.020(4) -0.009(4)
C20 0.071(4) 0.077(4) 0.068(4) -0.010(4) 0.006(3) -0.028(3)
C21 0.081(5) 0.150(7) 0.103(6) 0.003(6) -0.018(4) -0.031(5)
C22 0.143(7) 0.127(6) 0.091(6) -0.041(5) 0.051(5) -0.055(5)
C33 0.069(4) 0.057(3) 0.051(4) -0.008(3) 0.016(3) 0.003(3)
C34 0.064(4) 0.076(4) 0.054(4) -0.010(3) 0.009(3) 0.000(3)
C35 0.060(4) 0.075(4) 0.054(4) 0.005(3) 0.015(3) 0.010(3)
C36 0.053(3) 0.065(3) 0.060(4) 0.009(3) 0.012(3) 0.012(3)
C37 0.047(3) 0.055(3) 0.051(3) 0.008(3) 0.016(3) -0.001(3)
C38 0.079(5) 0.120(6) 0.095(6) 0.039(5) -0.006(4) 0.015(4)
C39 0.105(6) 0.166(8) 0.062(5) -0.021(5) -0.016(4) 0.037(5)
C40 0.041(3) 0.051(3) 0.051(3) -0.001(3) 0.017(3) -0.009(2)
C41 0.058(3) 0.062(3) 0.052(4) -0.008(3) 0.020(3) -0.015(3)
C42 0.068(4) 0.080(4) 0.047(4) -0.016(3) 0.023(3) -0.010(3)
C43 0.067(4) 0.096(5) 0.039(3) 0.000(4) 0.006(3) -0.010(4)
C44 0.056(3) 0.070(4) 0.040(3) 0.009(3) 0.002(3) -0.007(3)
C45 0.037(3) 0.059(3) 0.046(3) -0.002(3) 0.003(2) -0.009(2)
C46 0.060(4) 0.062(3) 0.053(4) 0.004(3) 0.008(3) 0.008(3)
C47 0.132(6) 0.066(4) 0.091(5) -0.009(4) 0.022(5) -0.012(4)
C48 0.073(4) 0.109(5) 0.089(5) 0.009(4) 0.026(4) 0.032(4)
C49 0.093(5) 0.053(4) 0.082(5) 0.000(3) 0.046(4) 0.002(3)
C50 0.104(6) 0.099(5) 0.143(7) 0.026(5) 0.066(5) 0.033(4)
C51 0.165(8) 0.072(5) 0.219(11) -0.032(6) 0.076(8) -0.018(5)
C61 0.190(7) 0.206(8) 0.186(7) 0.058(7) 0.038(5) -0.020(7)
C62 0.190(7) 0.212(8) 0.155(7) 0.087(6) 0.039(5) -0.016(7)
C63 0.196(7) 0.185(8) 0.180(7) 0.059(7) 0.029(6) 0.003(7)
C64 0.206(7) 0.168(8) 0.221(8) 0.009(7) 0.026(6) -0.001(7)
C65 0.219(8) 0.178(8) 0.220(8) 0.006(7) 0.018(6) 0.003(7)
C66 0.199(7) 0.189(8) 0.220(7) 0.011(7) 0.015(6) -0.011(7)
C67 0.231(10) 0.287(15) 0.204(12) 0.128(10) 0.067(9) 0.053(11)
_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
Sc1 N6 2.074(4) . ?
Sc1 N2 2.178(4) . ?
Sc1 N1 2.213(4) . ?
Sc1 N4 2.270(4) . ?
Sc1 N3 2.427(4) . ?
Sc1 Se1 2.7654(11) . ?
Sc1 H1 2.24(5) . ?
Se1 C37 1.899(5) . ?
N1 C2 1.333(6) . ?
N1 C11 1.446(6) . ?
N4 C37 1.336(6) . ?
N4 C33 1.344(6) . ?
N5 C35 1.358(7) . ?
N5 C38 1.449(8) . ?
N5 C39 1.453(8) . ?
N6 C40 1.395(6) . ?
N6 H1 0.80(4) . ?
C1 C2 1.510(7) . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C2 C3 1.400(7) . ?
C3 C4 1.407(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.314(7) . ?
C4 C5 1.527(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N2 C6 1.485(8) . ?
N2 C6A 1.488(8) . ?
C6 C7 1.408(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.540(9) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
N3 C31 1.390(13) . ?
N3 C32 1.439(11) . ?
N3 C31A 1.518(17) . ?
N3 C7A 1.525(10) . ?
N3 C32A 1.630(15) . ?
C31 H31B 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C6A C7A 1.415(13) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C31A H31F 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31D 0.9600 . ?
C11 C12 1.394(7) . ?
C11 C16 1.407(7) . ?
C12 C13 1.385(7) . ?
C12 C20 1.496(7) . ?
C13 C14 1.374(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.517(7) . ?
C17 C19 1.542(7) . ?
C17 C18 1.542(7) . ?
C17 H17 0.9800 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
C20 C22 1.523(8) . ?
C20 C21 1.527(8) . ?
C20 H20 0.9800 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22B 0.9600 . ?
C33 C34 1.362(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.418(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(7) . ?
C36 C37 1.400(7) . ?
C36 H36 0.9300 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38A 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39A 0.9600 . ?
C40 C41 1.429(7) . ?
C40 C45 1.436(7) . ?
C41 C42 1.402(7) . ?
C41 C49 1.514(7) . ?
C42 C43 1.366(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.504(7) . ?
C46 C47 1.522(8) . ?
C46 C48 1.537(7) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48A 0.9600 . ?
C49 C51 1.523(9) . ?
C49 C50 1.534(8) . ?
C49 H49 0.9800 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 H50A 0.9600 . ?
C51 H51C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C61 C66 1.362(5) . ?
C61 C62 1.364(5) . ?
C61 C67 1.470(5) . ?
C62 C63 1.366(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.363(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.367(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
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
N6 Sc1 N2 111.89(18) . . ?
N6 Sc1 N1 102.40(16) . . ?
N2 Sc1 N1 85.62(16) . . ?
N6 Sc1 N4 153.79(17) . . ?
N2 Sc1 N4 89.13(16) . . ?
N1 Sc1 N4 94.37(15) . . ?
N6 Sc1 N3 88.35(17) . . ?
N2 Sc1 N3 75.32(18) . . ?
N1 Sc1 N3 160.59(17) . . ?
N4 Sc1 N3 81.87(16) . . ?
N6 Sc1 Se1 91.67(14) . . ?
N2 Sc1 Se1 152.31(13) . . ?
N1 Sc1 Se1 103.95(10) . . ?
N4 Sc1 Se1 64.55(10) . . ?
N3 Sc1 Se1 91.68(13) . . ?
N6 Sc1 H1 20.8(11) . . ?
N2 Sc1 H1 131.2(11) . . ?
N1 Sc1 H1 108.4(11) . . ?
N4 Sc1 H1 133.7(11) . . ?
N3 Sc1 H1 87.4(11) . . ?
Se1 Sc1 H1 71.0(11) . . ?
C37 Se1 Sc1 75.39(16) . . ?
C2 N1 C11 117.5(4) . . ?
C2 N1 Sc1 125.5(3) . . ?
C11 N1 Sc1 117.0(3) . . ?
C37 N4 C33 116.5(4) . . ?
C37 N4 Sc1 106.0(3) . . ?
C33 N4 Sc1 136.6(3) . . ?
C35 N5 C38 119.1(6) . . ?
C35 N5 C39 122.3(6) . . ?
C38 N5 C39 118.5(5) . . ?
C40 N6 Sc1 156.1(4) . . ?
C40 N6 H1 110(4) . . ?
Sc1 N6 H1 92(3) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
N1 C2 C3 124.0(5) . . ?
N1 C2 C1 120.8(5) . . ?
C3 C2 C1 115.1(5) . . ?
C2 C3 C4 130.2(5) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 124.6(5) . . ?
N2 C4 C5 121.4(5) . . ?
C3 C4 C5 114.0(6) . . ?
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 . . ?
C4 N2 C6 116.6(5) . . ?
C4 N2 C6A 115.4(6) . . ?
C6 N2 C6A 14.4(17) . . ?
C4 N2 Sc1 127.1(3) . . ?
C6 N2 Sc1 116.2(4) . . ?
C6A N2 Sc1 115.9(4) . . ?
C7 C6 N2 115.1(7) . . ?
C7 C6 H6A 108.5 . . ?
N2 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 N3 113.4(9) . . ?
C6 C7 H7B 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N3 C7 H7A 108.9 . . ?
H7B C7 H7A 107.7 . . ?
C31 N3 C32 117.2(9) . . ?
C31 N3 C31A 35.9(7) . . ?
C32 N3 C31A 131.9(8) . . ?
C31 N3 C7A 134.5(8) . . ?
C32 N3 C7A 46.6(6) . . ?
C31A N3 C7A 115.3(10) . . ?
C31 N3 C7 103.6(8) . . ?
C32 N3 C7 97.9(7) . . ?
C31A N3 C7 69.5(8) . . ?
C7A N3 C7 53.6(8) . . ?
C31 N3 C32A 64.0(8) . . ?
C32 N3 C32A 67.1(7) . . ?
C31A N3 C32A 99.2(9) . . ?
C7A N3 C32A 112.7(7) . . ?
C7 N3 C32A 148.3(6) . . ?
C31 N3 Sc1 122.0(6) . . ?
C32 N3 Sc1 109.5(5) . . ?
C31A N3 Sc1 118.4(7) . . ?
C7A N3 Sc1 102.4(5) . . ?
C7 N3 Sc1 102.1(4) . . ?
C32A N3 Sc1 109.1(5) . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
C7A C6A N2 113.6(8) . . ?
C7A C6A H6AA 108.8 . . ?
N2 C6A H6AA 108.8 . . ?
C7A C6A H6AB 108.8 . . ?
N2 C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.7 . . ?
C6A C7A N3 112.0(10) . . ?
C6A C7A H7AB 109.2 . . ?
N3 C7A H7AB 109.2 . . ?
C6A C7A H7AA 109.2 . . ?
N3 C7A H7AA 109.2 . . ?
H7AB C7A H7AA 107.9 . . ?
N3 C32A H32D 109.5 . . ?
N3 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
N3 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3 C31A H31F 109.5 . . ?
N3 C31A H31E 109.5 . . ?
H31F C31A H31E 109.5 . . ?
N3 C31A H31D 109.5 . . ?
H31F C31A H31D 109.5 . . ?
H31E C31A H31D 109.5 . . ?
C12 C11 C16 121.1(5) . . ?
C12 C11 N1 121.1(5) . . ?
C16 C11 N1 117.8(5) . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 C20 118.5(5) . . ?
C11 C12 C20 123.6(5) . . ?
C14 C13 C12 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.0(5) . . ?
C15 C16 C17 118.2(5) . . ?
C11 C16 C17 123.8(5) . . ?
C16 C17 C19 112.9(5) . . ?
C16 C17 C18 111.3(5) . . ?
C19 C17 C18 108.8(5) . . ?
C16 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C12 C20 C22 112.5(6) . . ?
C12 C20 C21 112.0(5) . . ?
C22 C20 C21 109.3(6) . . ?
C12 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
N4 C33 C34 124.5(5) . . ?
N4 C33 H33 117.8 . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N5 C35 C36 123.0(5) . . ?
N5 C35 C34 121.5(6) . . ?
C36 C35 C34 115.5(5) . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
N4 C37 C36 122.8(5) . . ?
N4 C37 Se1 113.4(4) . . ?
C36 C37 Se1 123.7(4) . . ?
N5 C38 H38C 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
N5 C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
N5 C39 H39C 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
N5 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
N6 C40 C41 121.9(5) . . ?
N6 C40 C45 119.9(5) . . ?
C41 C40 C45 118.1(5) . . ?
C42 C41 C40 118.2(5) . . ?
C42 C41 C49 118.9(5) . . ?
C40 C41 C49 122.8(5) . . ?
C43 C42 C41 122.6(5) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 118.9(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 122.6(5) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C40 119.5(5) . . ?
C44 C45 C46 119.3(5) . . ?
C40 C45 C46 121.2(5) . . ?
C45 C46 C47 111.9(5) . . ?
C45 C46 C48 111.3(5) . . ?
C47 C46 C48 110.9(5) . . ?
C45 C46 H46 107.5 . . ?
C47 C46 H46 107.5 . . ?
C48 C46 H46 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47C C47 H47B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48C C48 H48B 109.5 . . ?
C46 C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
C41 C49 C51 112.3(6) . . ?
C41 C49 C50 110.9(5) . . ?
C51 C49 C50 108.7(6) . . ?
C41 C49 H49 108.3 . . ?
C51 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C66 C61 C62 125.2(12) . . ?
C66 C61 C67 117.5(6) . . ?
C62 C61 C67 117.3(6) . . ?
C61 C62 C63 117.2(6) . . ?
C61 C62 H62 121.4 . . ?
C63 C62 H62 121.4 . . ?
C64 C63 C62 117.9(7) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
C65 C64 C63 124.6(12) . . ?
C65 C64 H64 117.7 . . ?
C63 C64 H64 117.7 . . ?
C64 C65 C66 117.8(7) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C61 C66 C65 117.3(6) . . ?
C61 C66 H66 121.3 . . ?
C65 C66 H66 121.3 . . ?
C61 C67 H67C 109.5 . . ?
C61 C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Sc1 Se1 C37 -164.4(2) . . . . ?
N2 Sc1 Se1 C37 -15.3(3) . . . . ?
N1 Sc1 Se1 C37 92.38(19) . . . . ?
N4 Sc1 Se1 C37 4.17(19) . . . . ?
N3 Sc1 Se1 C37 -76.00(19) . . . . ?
N6 Sc1 N1 C2 93.7(4) . . . . ?
N2 Sc1 N1 C2 -17.7(4) . . . . ?
N4 Sc1 N1 C2 -106.5(4) . . . . ?
N3 Sc1 N1 C2 -28.6(7) . . . . ?
Se1 Sc1 N1 C2 -171.4(4) . . . . ?
N6 Sc1 N1 C11 -83.6(4) . . . . ?
N2 Sc1 N1 C11 165.0(4) . . . . ?
N4 Sc1 N1 C11 76.2(4) . . . . ?
N3 Sc1 N1 C11 154.1(5) . . . . ?
Se1 Sc1 N1 C11 11.3(4) . . . . ?
N6 Sc1 N4 C37 20.7(5) . . . . ?
N2 Sc1 N4 C37 165.1(3) . . . . ?
N1 Sc1 N4 C37 -109.4(3) . . . . ?
N3 Sc1 N4 C37 89.8(3) . . . . ?
Se1 Sc1 N4 C37 -6.0(3) . . . . ?
N6 Sc1 N4 C33 -147.2(5) . . . . ?
N2 Sc1 N4 C33 -2.7(5) . . . . ?
N1 Sc1 N4 C33 82.8(5) . . . . ?
N3 Sc1 N4 C33 -78.0(5) . . . . ?
Se1 Sc1 N4 C33 -173.8(5) . . . . ?
N2 Sc1 N6 C40 -2.6(9) . . . . ?
N1 Sc1 N6 C40 -92.8(9) . . . . ?
N4 Sc1 N6 C40 138.6(8) . . . . ?
N3 Sc1 N6 C40 70.9(9) . . . . ?
Se1 Sc1 N6 C40 162.5(9) . . . . ?
C11 N1 C2 C3 -169.0(5) . . . . ?
Sc1 N1 C2 C3 13.7(8) . . . . ?
C11 N1 C2 C1 11.2(7) . . . . ?
Sc1 N1 C2 C1 -166.1(4) . . . . ?
N1 C2 C3 C4 2.8(10) . . . . ?
C1 C2 C3 C4 -177.4(6) . . . . ?
C2 C3 C4 N2 -8.0(10) . . . . ?
C2 C3 C4 C5 173.0(6) . . . . ?
C3 C4 N2 C6 174.0(9) . . . . ?
C5 C4 N2 C6 -7.1(11) . . . . ?
C3 C4 N2 C6A -169.9(12) . . . . ?
C5 C4 N2 C6A 8.9(13) . . . . ?
C3 C4 N2 Sc1 -4.7(8) . . . . ?
C5 C4 N2 Sc1 174.2(4) . . . . ?
N6 Sc1 N2 C4 -88.1(5) . . . . ?
N1 Sc1 N2 C4 13.5(5) . . . . ?
N4 Sc1 N2 C4 107.9(5) . . . . ?
N3 Sc1 N2 C4 -170.3(5) . . . . ?
Se1 Sc1 N2 C4 125.5(4) . . . . ?
N6 Sc1 N2 C6 93.1(9) . . . . ?
N1 Sc1 N2 C6 -165.3(9) . . . . ?
N4 Sc1 N2 C6 -70.8(9) . . . . ?
N3 Sc1 N2 C6 11.0(8) . . . . ?
Se1 Sc1 N2 C6 -53.3(9) . . . . ?
N6 Sc1 N2 C6A 77.0(12) . . . . ?
N1 Sc1 N2 C6A 178.7(12) . . . . ?
N4 Sc1 N2 C6A -86.9(12) . . . . ?
N3 Sc1 N2 C6A -5.1(12) . . . . ?
Se1 Sc1 N2 C6A -69.4(12) . . . . ?
C4 N2 C6 C7 -167.2(10) . . . . ?
C6A N2 C6 C7 104.1(18) . . . . ?
Sc1 N2 C6 C7 11.7(16) . . . . ?
N2 C6 C7 N3 -41.1(17) . . . . ?
C6 C7 N3 C31 173.0(11) . . . . ?
C6 C7 N3 C32 -66.5(11) . . . . ?
C6 C7 N3 C31A 161.6(12) . . . . ?
C6 C7 N3 C7A -51.1(10) . . . . ?
C6 C7 N3 C32A -124.9(14) . . . . ?
C6 C7 N3 Sc1 45.5(10) . . . . ?
N6 Sc1 N3 C31 103.8(9) . . . . ?
N2 Sc1 N3 C31 -143.0(9) . . . . ?
N1 Sc1 N3 C31 -131.8(9) . . . . ?
N4 Sc1 N3 C31 -51.8(9) . . . . ?
Se1 Sc1 N3 C31 12.2(9) . . . . ?
N6 Sc1 N3 C32 -38.5(6) . . . . ?
N2 Sc1 N3 C32 74.6(6) . . . . ?
N1 Sc1 N3 C32 85.9(8) . . . . ?
N4 Sc1 N3 C32 165.9(6) . . . . ?
Se1 Sc1 N3 C32 -130.1(6) . . . . ?
N6 Sc1 N3 C31A 145.4(9) . . . . ?
N2 Sc1 N3 C31A -101.4(9) . . . . ?
N1 Sc1 N3 C31A -90.2(10) . . . . ?
N4 Sc1 N3 C31A -10.2(9) . . . . ?
Se1 Sc1 N3 C31A 53.8(9) . . . . ?
N6 Sc1 N3 C7A -86.5(7) . . . . ?
N2 Sc1 N3 C7A 26.6(6) . . . . ?
N1 Sc1 N3 C7A 37.9(9) . . . . ?
N4 Sc1 N3 C7A 117.8(7) . . . . ?
Se1 Sc1 N3 C7A -178.2(6) . . . . ?
N6 Sc1 N3 C7 -141.5(5) . . . . ?
N2 Sc1 N3 C7 -28.4(5) . . . . ?
N1 Sc1 N3 C7 -17.1(7) . . . . ?
N4 Sc1 N3 C7 62.9(5) . . . . ?
Se1 Sc1 N3 C7 126.9(5) . . . . ?
N6 Sc1 N3 C32A 33.2(6) . . . . ?
N2 Sc1 N3 C32A 146.3(6) . . . . ?
N1 Sc1 N3 C32A 157.5(7) . . . . ?
N4 Sc1 N3 C32A -122.5(6) . . . . ?
Se1 Sc1 N3 C32A -58.5(6) . . . . ?
C4 N2 C6A C7A 146.2(13) . . . . ?
C6 N2 C6A C7A -115(3) . . . . ?
Sc1 N2 C6A C7A -21(2) . . . . ?
N2 C6A C7A N3 48(2) . . . . ?
C31 N3 C7A C6A 120.0(15) . . . . ?
C32 N3 C7A C6A -152.8(18) . . . . ?
C31A N3 C7A C6A 82.4(15) . . . . ?
C7 N3 C7A C6A 48.4(11) . . . . ?
C32A N3 C7A C6A -164.7(12) . . . . ?
Sc1 N3 C7A C6A -47.6(13) . . . . ?
C2 N1 C11 C12 -95.5(6) . . . . ?
Sc1 N1 C11 C12 82.0(5) . . . . ?
C2 N1 C11 C16 86.4(6) . . . . ?
Sc1 N1 C11 C16 -96.0(5) . . . . ?
C16 C11 C12 C13 2.1(8) . . . . ?
N1 C11 C12 C13 -175.9(5) . . . . ?
C16 C11 C12 C20 -176.6(5) . . . . ?
N1 C11 C12 C20 5.5(8) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C20 C12 C13 C14 179.1(6) . . . . ?
C12 C13 C14 C15 -2.5(10) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C14 C15 C16 C11 0.4(9) . . . . ?
C14 C15 C16 C17 -178.2(6) . . . . ?
C12 C11 C16 C15 -2.5(7) . . . . ?
N1 C11 C16 C15 175.5(4) . . . . ?
C12 C11 C16 C17 176.1(5) . . . . ?
N1 C11 C16 C17 -5.9(7) . . . . ?
C15 C16 C17 C19 -45.4(7) . . . . ?
C11 C16 C17 C19 136.0(5) . . . . ?
C15 C16 C17 C18 77.3(6) . . . . ?
C11 C16 C17 C18 -101.3(6) . . . . ?
C13 C12 C20 C22 54.5(7) . . . . ?
C11 C12 C20 C22 -126.8(6) . . . . ?
C13 C12 C20 C21 -69.1(7) . . . . ?
C11 C12 C20 C21 109.6(6) . . . . ?
C37 N4 C33 C34 -1.2(8) . . . . ?
Sc1 N4 C33 C34 165.7(4) . . . . ?
N4 C33 C34 C35 1.0(9) . . . . ?
C38 N5 C35 C36 2.7(9) . . . . ?
C39 N5 C35 C36 -175.2(6) . . . . ?
C38 N5 C35 C34 -177.1(6) . . . . ?
C39 N5 C35 C34 4.9(9) . . . . ?
C33 C34 C35 N5 179.0(5) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
N5 C35 C36 C37 -178.9(5) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
C33 N4 C37 C36 1.3(7) . . . . ?
Sc1 N4 C37 C36 -169.4(4) . . . . ?
C33 N4 C37 Se1 179.3(3) . . . . ?
Sc1 N4 C37 Se1 8.6(4) . . . . ?
C35 C36 C37 N4 -1.2(8) . . . . ?
C35 C36 C37 Se1 -179.0(4) . . . . ?
Sc1 Se1 C37 N4 -7.0(3) . . . . ?
Sc1 Se1 C37 C36 171.0(5) . . . . ?
Sc1 N6 C40 C41 -147.6(7) . . . . ?
Sc1 N6 C40 C45 31.9(11) . . . . ?
N6 C40 C41 C42 179.2(5) . . . . ?
C45 C40 C41 C42 -0.3(7) . . . . ?
N6 C40 C41 C49 1.1(8) . . . . ?
C45 C40 C41 C49 -178.4(5) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C49 C41 C42 C43 178.5(5) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
C43 C44 C45 C40 -1.8(8) . . . . ?
C43 C44 C45 C46 176.6(5) . . . . ?
N6 C40 C45 C44 -178.5(4) . . . . ?
C41 C40 C45 C44 1.0(7) . . . . ?
N6 C40 C45 C46 3.1(7) . . . . ?
C41 C40 C45 C46 -177.3(4) . . . . ?
C44 C45 C46 C47 59.6(6) . . . . ?
C40 C45 C46 C47 -122.0(5) . . . . ?
C44 C45 C46 C48 -65.2(6) . . . . ?
C40 C45 C46 C48 113.2(5) . . . . ?
C42 C41 C49 C51 62.5(7) . . . . ?
C40 C41 C49 C51 -119.4(6) . . . . ?
C42 C41 C49 C50 -59.3(7) . . . . ?
C40 C41 C49 C50 118.8(6) . . . . ?
C66 C61 C62 C63 0.04(10) . . . . ?
C67 C61 C62 C63 -179.98(8) . . . . ?
C61 C62 C63 C64 0.02(9) . . . . ?
C62 C63 C64 C65 0.0(2) . . . . ?
C63 C64 C65 C66 0.0(3) . . . . ?
C62 C61 C66 C65 -0.1(2) . . . . ?
C67 C61 C66 C65 179.91(15) . . . . ?
C64 C65 C66 C61 0.1(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full 25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max 0.530
_refine_diff_density_min -0.487
_refine_diff_density_rms 0.072
#===END
#==============================================================================
data_z
_database_code_depnum_ccdc_archive 'CCDC 785932'
#TrackingRef '- CIF.cif'
# start Validation Reply Form
_vrf_PLAT_242_z
;
PROBLEM: Check Low Ueq as Compared to Neighbors for Si1
RESPONSE: Disordered atoms C37 through C39 and C37' through C39' are involved
in rotational movement around C36---Si1 bond. Sc1--C36--Si1 angle also
appeares to be rather flexible (consider the Si1 thermal ellipsoid
orientation). This all results in an apparently high ratio of U~eq~-s
of C37 through C39 and C37' through C39' in respect to that of Si1. In less
extend, the same effect is observed for isopropyl groups (atoms C46, C17, and
C20).
;
# end Validation Reply Form
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-3-
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-
3-[N-(2-{N-[2-(N,N-dimethylamino)ethyl]-
N-methylamino}ethyl)imino]-1-methylbut-1-enyl}amido-
\kN^1^,N^2^,N^3^}[N-(2,6-diisopropylphenyl)amido]\
(trimethylsilylmethyl)scandium(III)
;
_chemical_name_common
;
(N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2,6-
diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N-(2-(N,N-dimethylamino)ethyl)-N-
methylamino)ethyl)imino)-1-methylbut-1-enyl)amido-
kappaN$1!,N$2!,N$3!)(N-(2,6-diisopropylphenyl)amido)\
(trimethylsilylmethyl)scandium(iii)
;
_chemical_melting_point ?
_chemical_formula_moiety 'C40 H70 N5 Sc Si'
_chemical_formula_sum 'C40 H70 N5 Sc Si'
_chemical_formula_weight 694.06
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'
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 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 9.4600(7)
_cell_length_b 23.0011(16)
_cell_length_c 20.5013(14)
_cell_angle_alpha 90.00
_cell_angle_beta 101.978(2)
_cell_angle_gamma 90.00
_cell_volume 4363.8(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 2855
_cell_measurement_theta_min 2.22
_cell_measurement_theta_max 19.56
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.32
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.056
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1520
_exptl_absorpt_coefficient_mu 0.227
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9148
_exptl_absorpt_correction_T_max 0.9310
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(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 CCD-LDI-APEX1
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 22169
_diffrn_reflns_av_R_equivalents 0.0518
_diffrn_reflns_av_sigmaI/netI 0.0658
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_theta_min 2.03
_diffrn_reflns_theta_max 25.10
_reflns_number_total 7770
_reflns_number_gt 4897
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART v5.622 (Bruker, 2007)'
_computing_cell_refinement 'SAINT v6.02 (Bruker, 2007)'
_computing_data_reduction 'SAINT v6.02 (Bruker, 2007)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_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^)+(0.0863P)^2^+0.0000P] 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 mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 7770
_refine_ls_number_parameters 475
_refine_ls_number_restraints 93
_refine_ls_R_factor_all 0.1061
_refine_ls_R_factor_gt 0.0630
_refine_ls_wR_factor_ref 0.1666
_refine_ls_wR_factor_gt 0.1492
_refine_ls_goodness_of_fit_ref 1.000
_refine_ls_restrained_S_all 1.036
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.22271(6) 0.38393(2) 0.22681(3) 0.04036(18) Uani 1 1 d . . .
N1 N 0.3369(3) 0.40321(10) 0.33055(11) 0.0425(6) Uani 1 1 d . . .
N2 N 0.1004(3) 0.32336(11) 0.27476(13) 0.0513(7) Uani 1 1 d . . .
N3 N 0.0436(3) 0.34322(11) 0.13901(13) 0.0546(7) Uani 1 1 d . . .
N4 N 0.0507(4) 0.21358(14) 0.03153(16) 0.0798(9) Uani 1 1 d . . .
N5 N 0.3807(3) 0.36144(13) 0.17625(13) 0.0492(7) Uani 1 1 d . . .
C1 C 0.4674(4) 0.37463(16) 0.44360(16) 0.0715(11) Uani 1 1 d . . .
H1B H 0.4459 0.3504 0.4784 0.107 Uiso 1 1 calc R . .
H1C H 0.4672 0.4147 0.4568 0.107 Uiso 1 1 calc R . .
H1A H 0.5609 0.3647 0.4356 0.107 Uiso 1 1 calc R . .
C2 C 0.3540(4) 0.36540(13) 0.38028(15) 0.0503(8) Uani 1 1 d . . .
C3 C 0.2720(4) 0.31478(14) 0.37900(16) 0.0600(9) Uani 1 1 d . . .
H3 H 0.3043 0.2889 0.4138 0.072 Uiso 1 1 calc R . .
C4 C 0.1490(4) 0.29730(14) 0.33328(18) 0.0588(9) Uani 1 1 d . . .
C5 C 0.0693(5) 0.24481(17) 0.3537(2) 0.0901(13) Uani 1 1 d . . .
H5B H -0.0283 0.2556 0.3547 0.135 Uiso 1 1 calc R . .
H5C H 0.1174 0.2319 0.3972 0.135 Uiso 1 1 calc R . .
H5A H 0.0687 0.2140 0.3221 0.135 Uiso 1 1 calc R . .
C6 C -0.0377(4) 0.30150(16) 0.23453(19) 0.0698(10) Uani 1 1 d . . .
H6B H -0.1131 0.3046 0.2600 0.084 Uiso 1 1 calc R . .
H6A H -0.0276 0.2608 0.2238 0.084 Uiso 1 1 calc R . .
C7 C -0.0784(4) 0.33611(16) 0.17172(18) 0.0642(10) Uani 1 1 d . . .
H7A H -0.1567 0.3167 0.1415 0.077 Uiso 1 1 calc R . .
H7B H -0.1126 0.3741 0.1820 0.077 Uiso 1 1 calc R . .
C8 C 0.1010(4) 0.28692(15) 0.11966(18) 0.0637(10) Uani 1 1 d . . .
H8A H 0.1459 0.2665 0.1601 0.076 Uiso 1 1 calc R . .
H8B H 0.1763 0.2952 0.0953 0.076 Uiso 1 1 calc R . .
C9 C -0.0082(4) 0.24630(18) 0.0775(2) 0.0804(12) Uani 1 1 d . . .
H9A H -0.0456 0.2199 0.1067 0.096 Uiso 1 1 calc R . .
H9B H -0.0885 0.2691 0.0534 0.096 Uiso 1 1 calc R . .
C11 C 0.4017(3) 0.46001(12) 0.34590(13) 0.0414(7) Uani 1 1 d . . .
C12 C 0.3248(3) 0.50166(13) 0.37433(14) 0.0490(8) Uani 1 1 d . . .
C13 C 0.3866(4) 0.55629(14) 0.38865(17) 0.0601(9) Uani 1 1 d . . .
H13 H 0.3368 0.5843 0.4077 0.072 Uiso 1 1 calc R . .
C14 C 0.5182(4) 0.56976(15) 0.37550(18) 0.0641(10) Uani 1 1 d . . .
H14 H 0.5579 0.6064 0.3860 0.077 Uiso 1 1 calc R . .
C15 C 0.5917(4) 0.52916(15) 0.34678(16) 0.0602(9) Uani 1 1 d . . .
H15 H 0.6806 0.5388 0.3371 0.072 Uiso 1 1 calc R . .
C16 C 0.5356(3) 0.47359(13) 0.33177(14) 0.0491(8) Uani 1 1 d . . .
C17 C 0.6264(4) 0.43057(16) 0.30194(19) 0.0668(10) Uani 1 1 d . . .
H17 H 0.5684 0.3953 0.2906 0.080 Uiso 1 1 calc R . .
C18 C 0.6632(5) 0.4535(2) 0.2379(2) 0.1097(17) Uani 1 1 d . . .
H18C H 0.7312 0.4848 0.2483 0.165 Uiso 1 1 calc R . .
H18B H 0.5768 0.4674 0.2089 0.165 Uiso 1 1 calc R . .
H18A H 0.7047 0.4229 0.2162 0.165 Uiso 1 1 calc R . .
C19 C 0.7624(4) 0.41348(19) 0.3517(2) 0.1016(15) Uani 1 1 d . . .
H19A H 0.8174 0.3866 0.3311 0.152 Uiso 1 1 calc R . .
H19B H 0.7365 0.3955 0.3898 0.152 Uiso 1 1 calc R . .
H19C H 0.8195 0.4475 0.3655 0.152 Uiso 1 1 calc R . .
C20 C 0.1781(4) 0.48984(16) 0.39126(19) 0.0692(10) Uani 1 1 d . . .
H20 H 0.1401 0.4539 0.3686 0.083 Uiso 1 1 calc R . .
C21 C 0.0686(4) 0.53802(19) 0.3676(2) 0.0953(14) Uani 1 1 d . . .
H21C H 0.1028 0.5738 0.3894 0.143 Uiso 1 1 calc R . .
H21B H -0.0224 0.5279 0.3783 0.143 Uiso 1 1 calc R . .
H21A H 0.0564 0.5427 0.3202 0.143 Uiso 1 1 calc R . .
C22 C 0.1919(6) 0.4804(2) 0.4664(2) 0.1173(18) Uani 1 1 d . . .
H22A H 0.2580 0.4491 0.4810 0.176 Uiso 1 1 calc R . .
H22B H 0.0989 0.4709 0.4753 0.176 Uiso 1 1 calc R . .
H22C H 0.2273 0.5153 0.4899 0.176 Uiso 1 1 calc R . .
C33 C 0.0023(5) 0.37999(18) 0.07898(18) 0.0851(12) Uani 1 1 d . . .
H33B H 0.0849 0.3859 0.0593 0.128 Uiso 1 1 calc R . .
H33C H -0.0321 0.4168 0.0912 0.128 Uiso 1 1 calc R . .
H33A H -0.0727 0.3611 0.0474 0.128 Uiso 1 1 calc R . .
C34 C -0.0617(5) 0.1792(2) -0.0108(2) 0.1080(16) Uani 1 1 d . . .
H34B H -0.0232 0.1613 -0.0457 0.162 Uiso 1 1 calc R . .
H34C H -0.1410 0.2040 -0.0301 0.162 Uiso 1 1 calc R . .
H34A H -0.0950 0.1496 0.0154 0.162 Uiso 1 1 calc R . .
C35 C 0.1715(5) 0.17769(18) 0.0604(2) 0.0977(14) Uani 1 1 d . . .
H35A H 0.1431 0.1509 0.0913 0.147 Uiso 1 1 calc R . .
H35C H 0.2489 0.2017 0.0835 0.147 Uiso 1 1 calc R . .
H35B H 0.2033 0.1564 0.0258 0.147 Uiso 1 1 calc R . .
C36 C 0.1349(4) 0.47267(14) 0.20389(17) 0.0687(10) Uani 1 1 d D A .
H36A H 0.0317 0.4655 0.1917 0.082 Uiso 1 1 calc R . .
H36B H 0.1499 0.4902 0.2478 0.082 Uiso 1 1 calc R . .
Si1 Si 0.15593(17) 0.53421(5) 0.15176(6) 0.0936(4) Uani 1 1 d DU . .
C37 C 0.2551(17) 0.5931(4) 0.2010(5) 0.200(5) Uani 0.673(7) 1 d PDU A 1
H37B H 0.2250 0.5960 0.2428 0.299 Uiso 0.673(7) 1 calc PR A 1
H37C H 0.2355 0.6290 0.1771 0.299 Uiso 0.673(7) 1 calc PR A 1
H37A H 0.3568 0.5850 0.2090 0.299 Uiso 0.673(7) 1 calc PR A 1
C38 C -0.0274(10) 0.5670(5) 0.1154(5) 0.169(4) Uani 0.673(7) 1 d PDU A 1
H38A H -0.0800 0.5414 0.0820 0.253 Uiso 0.673(7) 1 calc PR A 1
H38C H -0.0146 0.6040 0.0956 0.253 Uiso 0.673(7) 1 calc PR A 1
H38B H -0.0802 0.5723 0.1502 0.253 Uiso 0.673(7) 1 calc PR A 1
C39 C 0.2312(12) 0.5146(3) 0.0776(4) 0.132(3) Uani 0.673(7) 1 d PDU A 1
H39B H 0.3315 0.5047 0.0917 0.198 Uiso 0.673(7) 1 calc PR A 1
H39C H 0.2215 0.5471 0.0476 0.198 Uiso 0.673(7) 1 calc PR A 1
H39A H 0.1793 0.4819 0.0553 0.198 Uiso 0.673(7) 1 calc PR A 1
C37A C 0.3553(12) 0.5554(8) 0.1725(9) 0.135(6) Uani 0.327(7) 1 d PDU A 2
H37E H 0.3866 0.5594 0.2199 0.203 Uiso 0.327(7) 1 calc PR A 2
H37F H 0.3681 0.5917 0.1514 0.203 Uiso 0.327(7) 1 calc PR A 2
H37D H 0.4114 0.5258 0.1567 0.203 Uiso 0.327(7) 1 calc PR A 2
C38A C 0.074(3) 0.6025(6) 0.1775(11) 0.182(6) Uani 0.327(7) 1 d PDU A 2
H38D H -0.0276 0.5969 0.1741 0.273 Uiso 0.327(7) 1 calc PR A 2
H38F H 0.0895 0.6339 0.1487 0.273 Uiso 0.327(7) 1 calc PR A 2
H38E H 0.1189 0.6118 0.2227 0.273 Uiso 0.327(7) 1 calc PR A 2
C39A C 0.110(3) 0.5255(9) 0.0611(5) 0.169(7) Uani 0.327(7) 1 d PDU A 2
H39E H 0.0151 0.5092 0.0482 0.253 Uiso 0.327(7) 1 calc PR A 2
H39D H 0.1789 0.5001 0.0473 0.253 Uiso 0.327(7) 1 calc PR A 2
H39F H 0.1125 0.5628 0.0402 0.253 Uiso 0.327(7) 1 calc PR A 2
C40 C 0.4572(3) 0.31741(12) 0.15251(15) 0.0445(7) Uani 1 1 d . . .
C41 C 0.4996(3) 0.26775(13) 0.19203(16) 0.0503(8) Uani 1 1 d . . .
C42 C 0.5768(4) 0.22421(14) 0.16707(19) 0.0635(9) Uani 1 1 d . . .
H42 H 0.6066 0.1918 0.1934 0.076 Uiso 1 1 calc R . .
C43 C 0.6100(4) 0.22753(17) 0.1056(2) 0.0701(11) Uani 1 1 d . . .
H43 H 0.6617 0.1979 0.0904 0.084 Uiso 1 1 calc R . .
C44 C 0.5669(4) 0.27447(17) 0.06702(19) 0.0660(10) Uani 1 1 d . . .
H44 H 0.5890 0.2763 0.0249 0.079 Uiso 1 1 calc R . .
C45 C 0.4909(3) 0.32003(14) 0.08782(16) 0.0532(8) Uani 1 1 d . . .
C46 C 0.4432(4) 0.37077(18) 0.04162(18) 0.0742(11) Uani 1 1 d U . .
H46 H 0.3651 0.3906 0.0576 0.089 Uiso 1 1 calc R . .
C47 C 0.5638(6) 0.4141(2) 0.0441(3) 0.136(2) Uani 1 1 d U . .
H47B H 0.6039 0.4241 0.0896 0.204 Uiso 1 1 calc R . .
H47C H 0.5267 0.4485 0.0199 0.204 Uiso 1 1 calc R . .
H47A H 0.6378 0.3973 0.0242 0.204 Uiso 1 1 calc R . .
C48 C 0.3843(8) 0.3530(3) -0.0300(2) 0.171(3) Uani 1 1 d U . .
H48B H 0.4620 0.3394 -0.0496 0.257 Uiso 1 1 calc R . .
H48C H 0.3390 0.3859 -0.0547 0.257 Uiso 1 1 calc R . .
H48A H 0.3145 0.3225 -0.0312 0.257 Uiso 1 1 calc R . .
C49 C 0.4655(4) 0.25951(14) 0.26012(16) 0.0571(9) Uani 1 1 d . . .
H49 H 0.4044 0.2922 0.2677 0.068 Uiso 1 1 calc R . .
C50 C 0.6008(4) 0.26082(17) 0.31572(19) 0.0816(12) Uani 1 1 d . . .
H50B H 0.5734 0.2586 0.3582 0.122 Uiso 1 1 calc R . .
H50C H 0.6526 0.2963 0.3131 0.122 Uiso 1 1 calc R . .
H50A H 0.6614 0.2283 0.3108 0.122 Uiso 1 1 calc R . .
C51 C 0.3801(4) 0.20365(16) 0.2648(2) 0.0801(11) Uani 1 1 d . . .
H51A H 0.2941 0.2036 0.2303 0.120 Uiso 1 1 calc R . .
H51C H 0.3540 0.2018 0.3076 0.120 Uiso 1 1 calc R . .
H51B H 0.4385 0.1706 0.2594 0.120 Uiso 1 1 calc R . .
H1 H 0.378(4) 0.3911(14) 0.1543(16) 0.059(11) Uiso 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
Sc1 0.0426(3) 0.0345(3) 0.0427(3) -0.0057(2) 0.0058(2) 0.0025(2)
N1 0.0499(16) 0.0366(13) 0.0420(13) -0.0048(11) 0.0120(12) -0.0037(11)
N2 0.0524(17) 0.0472(15) 0.0565(16) -0.0088(13) 0.0161(13) -0.0091(12)
N3 0.0481(17) 0.0564(17) 0.0568(16) -0.0128(13) 0.0047(13) 0.0049(13)
N4 0.076(2) 0.079(2) 0.080(2) -0.0328(18) 0.0047(18) -0.0074(18)
N5 0.0522(18) 0.0416(16) 0.0544(16) -0.0005(14) 0.0124(13) 0.0040(13)
C1 0.091(3) 0.068(2) 0.0475(19) 0.0057(17) -0.0027(19) -0.005(2)
C2 0.062(2) 0.0470(19) 0.0424(17) -0.0035(14) 0.0114(15) -0.0030(15)
C3 0.083(3) 0.0442(19) 0.0525(19) 0.0080(15) 0.0134(19) -0.0058(17)
C4 0.069(3) 0.0447(19) 0.068(2) -0.0055(17) 0.025(2) -0.0126(16)
C5 0.107(4) 0.066(3) 0.103(3) 0.007(2) 0.034(3) -0.032(2)
C6 0.052(2) 0.074(3) 0.087(3) -0.024(2) 0.023(2) -0.0188(18)
C7 0.043(2) 0.071(2) 0.076(2) -0.026(2) 0.0066(18) 0.0025(17)
C8 0.043(2) 0.069(2) 0.077(2) -0.0311(19) 0.0070(17) 0.0022(16)
C9 0.058(3) 0.087(3) 0.095(3) -0.046(2) 0.013(2) -0.004(2)
C11 0.0441(19) 0.0385(16) 0.0396(16) -0.0034(13) 0.0037(13) -0.0019(13)
C12 0.051(2) 0.0435(18) 0.0511(18) -0.0135(14) 0.0086(15) -0.0033(14)
C13 0.061(2) 0.047(2) 0.068(2) -0.0169(16) 0.0054(18) -0.0015(16)
C14 0.062(2) 0.0427(19) 0.082(2) -0.0102(18) 0.0012(19) -0.0140(17)
C15 0.049(2) 0.059(2) 0.070(2) -0.0030(18) 0.0064(17) -0.0127(17)
C16 0.045(2) 0.0481(19) 0.0509(18) -0.0056(15) 0.0033(15) -0.0008(15)
C17 0.046(2) 0.067(2) 0.088(3) -0.020(2) 0.0165(19) -0.0018(17)
C18 0.102(4) 0.127(4) 0.118(4) -0.025(3) 0.065(3) -0.011(3)
C19 0.049(3) 0.090(3) 0.156(4) -0.030(3) -0.001(3) 0.013(2)
C20 0.066(3) 0.058(2) 0.091(3) -0.028(2) 0.033(2) -0.0059(18)
C21 0.065(3) 0.102(3) 0.122(4) -0.036(3) 0.026(3) 0.002(2)
C22 0.129(5) 0.140(5) 0.101(3) 0.012(3) 0.065(3) 0.012(4)
C33 0.082(3) 0.097(3) 0.064(2) -0.004(2) -0.013(2) -0.002(2)
C34 0.119(4) 0.105(4) 0.091(3) -0.050(3) 0.003(3) -0.031(3)
C35 0.088(3) 0.084(3) 0.120(4) -0.034(3) 0.020(3) 0.014(3)
C36 0.084(3) 0.049(2) 0.065(2) -0.0108(17) -0.004(2) 0.0140(18)
Si1 0.1312(12) 0.0519(7) 0.0869(8) 0.0152(6) -0.0021(8) 0.0126(7)
C37 0.271(11) 0.109(7) 0.186(8) 0.012(6) -0.029(8) -0.085(7)
C38 0.192(8) 0.161(8) 0.142(7) 0.055(6) 0.007(6) 0.092(7)
C39 0.147(8) 0.113(6) 0.156(7) 0.044(5) 0.076(6) 0.002(6)
C37A 0.159(9) 0.107(11) 0.131(11) 0.045(9) 0.009(9) -0.033(9)
C38A 0.223(12) 0.104(9) 0.213(11) 0.019(9) 0.033(11) 0.051(9)
C39A 0.203(14) 0.167(12) 0.120(7) 0.046(9) -0.005(10) -0.035(12)
C40 0.0334(17) 0.0436(18) 0.0559(19) -0.0118(14) 0.0077(14) -0.0030(13)
C41 0.0449(19) 0.0406(18) 0.066(2) -0.0081(15) 0.0122(16) -0.0009(14)
C42 0.058(2) 0.0427(19) 0.093(3) -0.0066(18) 0.022(2) 0.0032(16)
C43 0.060(2) 0.058(2) 0.099(3) -0.022(2) 0.033(2) 0.0020(18)
C44 0.062(2) 0.071(3) 0.071(2) -0.021(2) 0.0274(19) -0.0048(19)
C45 0.046(2) 0.057(2) 0.058(2) -0.0104(16) 0.0128(16) -0.0033(15)
C46 0.078(3) 0.089(3) 0.060(2) 0.004(2) 0.025(2) 0.013(2)
C47 0.133(5) 0.120(4) 0.150(5) 0.065(4) 0.015(4) -0.017(4)
C48 0.225(7) 0.180(6) 0.079(3) -0.001(4) -0.036(4) 0.047(5)
C49 0.061(2) 0.0439(19) 0.067(2) 0.0036(16) 0.0130(18) 0.0063(15)
C50 0.088(3) 0.070(3) 0.080(3) -0.001(2) 0.003(2) 0.007(2)
C51 0.083(3) 0.067(3) 0.092(3) 0.016(2) 0.023(2) -0.004(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell esds are taken into
account individually in the estimation of esds in distances, angles and
torsion angles; correlations between esds in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N5 2.054(3) . ?
Sc1 N2 2.172(3) . ?
Sc1 C36 2.217(3) . ?
Sc1 N1 2.221(2) . ?
Sc1 N3 2.392(3) . ?
Sc1 H1 2.30(3) . ?
N1 C2 1.324(4) . ?
N1 C11 1.450(3) . ?
N2 C4 1.335(4) . ?
N2 C6 1.480(4) . ?
N3 C7 1.460(4) . ?
N3 C33 1.478(4) . ?
N3 C8 1.490(4) . ?
N4 C9 1.408(4) . ?
N4 C35 1.434(5) . ?
N4 C34 1.458(5) . ?
N5 C40 1.390(4) . ?
N5 H1 0.82(3) . ?
C1 C2 1.518(4) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C2 C3 1.396(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.528(5) . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5A 0.9600 . ?
C6 C7 1.495(5) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.522(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C16 1.392(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.391(4) . ?
C12 C20 1.524(4) . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.519(4) . ?
C17 C19 1.518(5) . ?
C17 C18 1.521(5) . ?
C17 H17 0.9800 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.526(5) . ?
C20 C22 1.535(6) . ?
C20 H20 0.9800 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35B 0.9600 . ?
C36 Si1 1.810(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Si1 C37 1.827(8) . ?
Si1 C39A 1.830(9) . ?
Si1 C39 1.863(7) . ?
Si1 C38A 1.875(10) . ?
Si1 C38 1.896(8) . ?
Si1 C37A 1.909(10) . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37A 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39A 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C37A H37D 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38F 0.9600 . ?
C38A H38E 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39F 0.9600 . ?
C40 C41 1.410(4) . ?
C40 C45 1.428(4) . ?
C41 C42 1.398(4) . ?
C41 C49 1.509(4) . ?
C42 C43 1.364(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.350(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.512(5) . ?
C46 C47 1.508(6) . ?
C46 C48 1.515(6) . ?
C46 H46 0.9800 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 H48A 0.9600 . ?
C49 C50 1.527(5) . ?
C49 C51 1.532(5) . ?
C49 H49 0.9800 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 H50A 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51C 0.9600 . ?
C51 H51B 0.9600 . ?
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
N5 Sc1 N2 125.34(11) . . ?
N5 Sc1 C36 113.89(13) . . ?
N2 Sc1 C36 118.36(13) . . ?
N5 Sc1 N1 105.86(10) . . ?
N2 Sc1 N1 83.89(9) . . ?
C36 Sc1 N1 96.06(11) . . ?
N5 Sc1 N3 89.86(10) . . ?
N2 Sc1 N3 74.27(10) . . ?
C36 Sc1 N3 91.45(11) . . ?
N1 Sc1 N3 157.90(9) . . ?
N5 Sc1 H1 20.6(8) . . ?
N2 Sc1 H1 144.0(8) . . ?
C36 Sc1 H1 93.4(8) . . ?
N1 Sc1 H1 110.8(8) . . ?
N3 Sc1 H1 89.4(8) . . ?
C2 N1 C11 116.5(2) . . ?
C2 N1 Sc1 124.30(19) . . ?
C11 N1 Sc1 119.18(17) . . ?
C4 N2 C6 116.6(3) . . ?
C4 N2 Sc1 125.3(2) . . ?
C6 N2 Sc1 117.2(2) . . ?
C7 N3 C33 110.4(3) . . ?
C7 N3 C8 113.1(3) . . ?
C33 N3 C8 108.9(3) . . ?
C7 N3 Sc1 101.67(18) . . ?
C33 N3 Sc1 115.2(2) . . ?
C8 N3 Sc1 107.48(18) . . ?
C9 N4 C35 115.0(3) . . ?
C9 N4 C34 110.4(3) . . ?
C35 N4 C34 110.7(3) . . ?
C40 N5 Sc1 147.8(2) . . ?
C40 N5 H1 112(2) . . ?
Sc1 N5 H1 97(2) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
N1 C2 C3 123.7(3) . . ?
N1 C2 C1 121.2(3) . . ?
C3 C2 C1 115.1(3) . . ?
C4 C3 C2 129.5(3) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
N2 C4 C3 124.0(3) . . ?
N2 C4 C5 120.3(3) . . ?
C3 C4 C5 115.7(3) . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
N2 C6 C7 109.8(3) . . ?
N2 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
H6B C6 H6A 108.2 . . ?
N3 C7 C6 111.6(3) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 116.3(3) . . ?
N3 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N3 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
N4 C9 C8 113.1(3) . . ?
N4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C16 C11 C12 120.4(3) . . ?
C16 C11 N1 121.3(3) . . ?
C12 C11 N1 118.3(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C20 118.4(3) . . ?
C11 C12 C20 123.3(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 118.8(3) . . ?
C11 C16 C17 123.5(3) . . ?
C15 C16 C17 117.7(3) . . ?
C19 C17 C16 111.7(3) . . ?
C19 C17 C18 110.8(4) . . ?
C16 C17 C18 111.8(3) . . ?
C19 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 112.9(3) . . ?
C12 C20 C22 111.3(3) . . ?
C21 C20 C22 109.4(3) . . ?
C12 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 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 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
Si1 C36 Sc1 139.7(2) . . ?
Si1 C36 H36A 102.1 . . ?
Sc1 C36 H36A 102.1 . . ?
Si1 C36 H36B 102.1 . . ?
Sc1 C36 H36B 102.1 . . ?
H36A C36 H36B 104.8 . . ?
C36 Si1 C37 111.1(3) . . ?
C36 Si1 C39A 118.9(6) . . ?
C37 Si1 C39A 128.9(7) . . ?
C36 Si1 C39 113.6(3) . . ?
C37 Si1 C39 113.0(6) . . ?
C39A Si1 C39 36.3(7) . . ?
C36 Si1 C38A 112.8(6) . . ?
C37 Si1 C38A 54.4(8) . . ?
C39A Si1 C38A 110.6(9) . . ?
C39 Si1 C38A 133.0(7) . . ?
C36 Si1 C38 109.9(3) . . ?
C37 Si1 C38 104.2(6) . . ?
C39A Si1 C38 68.9(9) . . ?
C39 Si1 C38 104.4(4) . . ?
C38A Si1 C38 51.7(7) . . ?
C36 Si1 C37A 107.1(4) . . ?
C37 Si1 C37A 46.9(6) . . ?
C39A Si1 C37A 105.6(8) . . ?
C39 Si1 C37A 73.6(7) . . ?
C38A Si1 C37A 99.7(8) . . ?
C38 Si1 C37A 140.0(6) . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C37A H37E 109.5 . . ?
Si1 C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Si1 C37A H37D 109.5 . . ?
H37E C37A H37D 109.5 . . ?
H37F C37A H37D 109.5 . . ?
Si1 C38A H38D 109.5 . . ?
Si1 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
Si1 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38F C38A H38E 109.5 . . ?
Si1 C39A H39E 109.5 . . ?
Si1 C39A H39D 109.5 . . ?
H39E C39A H39D 109.5 . . ?
Si1 C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
N5 C40 C41 119.7(3) . . ?
N5 C40 C45 121.8(3) . . ?
C41 C40 C45 118.4(3) . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C49 118.5(3) . . ?
C40 C41 C49 122.9(3) . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 122.5(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 118.9(3) . . ?
C44 C45 C46 119.8(3) . . ?
C40 C45 C46 121.3(3) . . ?
C47 C46 C45 111.3(4) . . ?
C47 C46 C48 109.5(4) . . ?
C45 C46 C48 113.7(4) . . ?
C47 C46 H46 107.4 . . ?
C45 C46 H46 107.4 . . ?
C48 C46 H46 107.4 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
H47C C47 H47A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
C41 C49 C50 112.4(3) . . ?
C41 C49 C51 112.3(3) . . ?
C50 C49 C51 110.0(3) . . ?
C41 C49 H49 107.3 . . ?
C50 C49 H49 107.3 . . ?
C51 C49 H49 107.3 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Sc1 N1 C2 -96.1(3) . . . . ?
N2 Sc1 N1 C2 29.0(2) . . . . ?
C36 Sc1 N1 C2 147.0(3) . . . . ?
N3 Sc1 N1 C2 37.8(4) . . . . ?
N5 Sc1 N1 C11 82.1(2) . . . . ?
N2 Sc1 N1 C11 -152.9(2) . . . . ?
C36 Sc1 N1 C11 -34.9(2) . . . . ?
N3 Sc1 N1 C11 -144.1(2) . . . . ?
N5 Sc1 N2 C4 77.4(3) . . . . ?
C36 Sc1 N2 C4 -121.3(3) . . . . ?
N1 Sc1 N2 C4 -27.7(3) . . . . ?
N3 Sc1 N2 C4 155.7(3) . . . . ?
N5 Sc1 N2 C6 -91.5(2) . . . . ?
C36 Sc1 N2 C6 69.7(2) . . . . ?
N1 Sc1 N2 C6 163.3(2) . . . . ?
N3 Sc1 N2 C6 -13.2(2) . . . . ?
N5 Sc1 N3 C7 162.1(2) . . . . ?
N2 Sc1 N3 C7 35.1(2) . . . . ?
C36 Sc1 N3 C7 -84.0(2) . . . . ?
N1 Sc1 N3 C7 26.0(3) . . . . ?
N5 Sc1 N3 C33 -78.5(3) . . . . ?
N2 Sc1 N3 C33 154.5(3) . . . . ?
C36 Sc1 N3 C33 35.4(3) . . . . ?
N1 Sc1 N3 C33 145.5(3) . . . . ?
N5 Sc1 N3 C8 43.1(2) . . . . ?
N2 Sc1 N3 C8 -83.9(2) . . . . ?
C36 Sc1 N3 C8 157.0(2) . . . . ?
N1 Sc1 N3 C8 -93.0(3) . . . . ?
N2 Sc1 N5 C40 3.4(4) . . . . ?
C36 Sc1 N5 C40 -158.6(4) . . . . ?
N1 Sc1 N5 C40 97.2(4) . . . . ?
N3 Sc1 N5 C40 -67.0(4) . . . . ?
C11 N1 C2 C3 164.2(3) . . . . ?
Sc1 N1 C2 C3 -17.7(4) . . . . ?
C11 N1 C2 C1 -16.2(4) . . . . ?
Sc1 N1 C2 C1 162.0(2) . . . . ?
N1 C2 C3 C4 -9.7(6) . . . . ?
C1 C2 C3 C4 170.6(4) . . . . ?
C6 N2 C4 C3 -175.9(3) . . . . ?
Sc1 N2 C4 C3 15.2(5) . . . . ?
C6 N2 C4 C5 4.4(5) . . . . ?
Sc1 N2 C4 C5 -164.6(3) . . . . ?
C2 C3 C4 N2 11.5(6) . . . . ?
C2 C3 C4 C5 -168.7(4) . . . . ?
C4 N2 C6 C7 178.6(3) . . . . ?
Sc1 N2 C6 C7 -11.5(3) . . . . ?
C33 N3 C7 C6 -177.2(3) . . . . ?
C8 N3 C7 C6 60.5(3) . . . . ?
Sc1 N3 C7 C6 -54.4(3) . . . . ?
N2 C6 C7 N3 46.9(4) . . . . ?
C7 N3 C8 C9 53.6(4) . . . . ?
C33 N3 C8 C9 -69.6(4) . . . . ?
Sc1 N3 C8 C9 165.0(3) . . . . ?
C35 N4 C9 C8 58.5(5) . . . . ?
C34 N4 C9 C8 -175.4(4) . . . . ?
N3 C8 C9 N4 146.3(3) . . . . ?
C2 N1 C11 C16 97.9(3) . . . . ?
Sc1 N1 C11 C16 -80.4(3) . . . . ?
C2 N1 C11 C12 -83.3(3) . . . . ?
Sc1 N1 C11 C12 98.4(3) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
N1 C11 C12 C13 -179.6(3) . . . . ?
C16 C11 C12 C20 -179.8(3) . . . . ?
N1 C11 C12 C20 1.4(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C20 C12 C13 C14 179.3(3) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
N1 C11 C16 C15 179.1(3) . . . . ?
C12 C11 C16 C17 179.1(3) . . . . ?
N1 C11 C16 C17 -2.2(4) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C11 C16 C17 C19 -111.1(4) . . . . ?
C15 C16 C17 C19 67.6(4) . . . . ?
C11 C16 C17 C18 124.1(4) . . . . ?
C15 C16 C17 C18 -57.2(4) . . . . ?
C13 C12 C20 C21 47.6(4) . . . . ?
C11 C12 C20 C21 -133.3(3) . . . . ?
C13 C12 C20 C22 -75.8(4) . . . . ?
C11 C12 C20 C22 103.3(4) . . . . ?
N5 Sc1 C36 Si1 1.4(3) . . . . ?
N2 Sc1 C36 Si1 -162.0(3) . . . . ?
N1 Sc1 C36 Si1 111.7(3) . . . . ?
N3 Sc1 C36 Si1 -89.1(3) . . . . ?
Sc1 C36 Si1 C37 -105.7(7) . . . . ?
Sc1 C36 Si1 C39A 63.3(10) . . . . ?
Sc1 C36 Si1 C39 23.0(5) . . . . ?
Sc1 C36 Si1 C38A -164.8(9) . . . . ?
Sc1 C36 Si1 C38 139.5(5) . . . . ?
Sc1 C36 Si1 C37A -56.1(8) . . . . ?
Sc1 N5 C40 C41 -39.8(5) . . . . ?
Sc1 N5 C40 C45 138.3(4) . . . . ?
N5 C40 C41 C42 -179.8(3) . . . . ?
C45 C40 C41 C42 2.1(4) . . . . ?
N5 C40 C41 C49 0.1(4) . . . . ?
C45 C40 C41 C49 -178.0(3) . . . . ?
C40 C41 C42 C43 -1.3(5) . . . . ?
C49 C41 C42 C43 178.8(3) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C43 C44 C45 C40 0.2(5) . . . . ?
C43 C44 C45 C46 -178.8(4) . . . . ?
N5 C40 C45 C44 -179.7(3) . . . . ?
C41 C40 C45 C44 -1.6(4) . . . . ?
N5 C40 C45 C46 -0.7(5) . . . . ?
C41 C40 C45 C46 177.4(3) . . . . ?
C44 C45 C46 C47 -82.3(5) . . . . ?
C40 C45 C46 C47 98.8(4) . . . . ?
C44 C45 C46 C48 41.9(6) . . . . ?
C40 C45 C46 C48 -137.0(4) . . . . ?
C42 C41 C49 C50 67.2(4) . . . . ?
C40 C41 C49 C50 -112.8(3) . . . . ?
C42 C41 C49 C51 -57.5(4) . . . . ?
C40 C41 C49 C51 122.6(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max 0.354
_refine_diff_density_min -0.227
_refine_diff_density_rms 0.047
#===END
#==============================================================================
data_q
_database_code_depnum_ccdc_archive 'CCDC 785933'
#TrackingRef '- CIF.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;\
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-3-
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-
3-[N-(2-{N-[2-(N,N-dimethylamino)ethyl]-
N-methylamino}ethyl)imino]-1-methylbut-1-enyl}amido-
\kN^1^,N^2^,N^3^}[N-(2,6-diisopropylphenyl)imido]\
scandium(III)
;
_chemical_name_common
;
\ (N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2,6-
diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N-(2-(N,N-dimethylamino)ethyl)-N-
methylamino)ethyl)imino)-1-methylbut-1-enyl)amido-
kappaN$1!,N$2!,N$3!)(N-(2,6-diisopropylphenyl)imido)\ scandium(iii)
;
_chemical_melting_point ?
_chemical_formula_moiety 'C36 H58 N5 Sc'
_chemical_formula_sum 'C36 H58 N5 Sc'
_chemical_formula_weight 605.83
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.9539(10)
_cell_length_b 13.6426(12)
_cell_length_c 14.4239(13)
_cell_angle_alpha 74.071(2)
_cell_angle_beta 69.856(2)
_cell_angle_gamma 67.166(2)
_cell_volume 1840.2(3)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 2552
_cell_measurement_theta_min 2.20
_cell_measurement_theta_max 23.02
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.25
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.093
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 660
_exptl_absorpt_coefficient_mu 0.229
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9344
_exptl_absorpt_correction_T_max 0.9449
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(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 CCD-LDI-APEX1
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 9489
_diffrn_reflns_av_R_equivalents 0.0202
_diffrn_reflns_av_sigmaI/netI 0.0477
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_theta_min 1.64
_diffrn_reflns_theta_max 25.10
_reflns_number_total 6492
_reflns_number_gt 5107
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART v5.622 (Bruker, 2007)'
_computing_cell_refinement 'SAINT v6.02 (Bruker, 2007)'
_computing_data_reduction 'SAINT v6.02 (Bruker, 2007)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_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^)+(0.0783P)^2^+0.1592P] 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 6492
_refine_ls_number_parameters 392
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0701
_refine_ls_R_factor_gt 0.0549
_refine_ls_wR_factor_ref 0.1443
_refine_ls_wR_factor_gt 0.1360
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_restrained_S_all 1.033
_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
Sc1B Sc 0.92877(4) 0.21979(3) 0.19296(3) 0.03540(15) Uani 1 1 d . . .
N1 N 0.80607(19) 0.36240(15) 0.27179(14) 0.0429(5) Uani 1 1 d . . .
N2 N 0.9456(2) 0.34358(16) 0.05769(14) 0.0460(5) Uani 1 1 d . . .
N3 N 1.12505(19) 0.13339(16) 0.07207(14) 0.0437(5) Uani 1 1 d . . .
N4 N 1.0943(2) 0.11049(16) 0.28189(14) 0.0470(5) Uani 1 1 d . . .
N5 N 0.81978(19) 0.13813(15) 0.20653(14) 0.0436(5) Uani 1 1 d . . .
C1 C 0.6064(3) 0.5309(3) 0.2921(2) 0.0810(10) Uani 1 1 d . . .
H1C H 0.6064 0.6032 0.2628 0.122 Uiso 1 1 calc R . .
H1B H 0.6159 0.5151 0.3588 0.122 Uiso 1 1 calc R . .
H1A H 0.5214 0.5240 0.2942 0.122 Uiso 1 1 calc R . .
C2 C 0.7258(3) 0.4522(2) 0.2292(2) 0.0523(6) Uani 1 1 d . . .
C3 C 0.7420(3) 0.4812(2) 0.1257(2) 0.0579(7) Uani 1 1 d . . .
H3 H 0.6715 0.5406 0.1071 0.070 Uiso 1 1 calc R . .
C4 C 0.8459(3) 0.4359(2) 0.04619(19) 0.0501(6) Uani 1 1 d . . .
C5 C 0.8414(4) 0.4997(3) -0.0571(2) 0.0746(9) Uani 1 1 d . . .
H5C H 0.9198 0.5242 -0.0860 0.112 Uiso 1 1 calc R . .
H5B H 0.7587 0.5608 -0.0522 0.112 Uiso 1 1 calc R . .
H5A H 0.8428 0.4548 -0.0986 0.112 Uiso 1 1 calc R . .
C6 C 1.0555(3) 0.3102(2) -0.03194(19) 0.0593(7) Uani 1 1 d . . .
H6B H 1.0865 0.3705 -0.0710 0.071 Uiso 1 1 calc R . .
H6A H 1.0208 0.2874 -0.0731 0.071 Uiso 1 1 calc R . .
C7 C 1.1731(3) 0.2193(2) -0.00167(19) 0.0561(7) Uani 1 1 d . . .
H7A H 1.2387 0.1895 -0.0604 0.067 Uiso 1 1 calc R . .
H7B H 1.2195 0.2462 0.0272 0.067 Uiso 1 1 calc R . .
C8 C 1.2344(2) 0.0552(2) 0.11811(19) 0.0547(7) Uani 1 1 d . . .
H8B H 1.3014 0.0885 0.1115 0.066 Uiso 1 1 calc R . .
H8A H 1.2812 -0.0064 0.0833 0.066 Uiso 1 1 calc R . .
C9 C 1.1754(3) 0.0182(2) 0.22682(19) 0.0524(6) Uani 1 1 d . . .
H9A H 1.1167 -0.0226 0.2329 0.063 Uiso 1 1 calc R . .
H9B H 1.2495 -0.0292 0.2565 0.063 Uiso 1 1 calc R . .
C34 C 1.1852(3) 0.1672(2) 0.2828(2) 0.0675(8) Uani 1 1 d . . .
H34C H 1.2644 0.1156 0.3030 0.101 Uiso 1 1 calc R . .
H34B H 1.1359 0.2174 0.3291 0.101 Uiso 1 1 calc R . .
H34A H 1.2139 0.2053 0.2170 0.101 Uiso 1 1 calc R . .
C35 C 1.0340(3) 0.0682(3) 0.3867(2) 0.0682(8) Uani 1 1 d . . .
H35A H 0.9763 0.0295 0.3880 0.102 Uiso 1 1 calc R . .
H35B H 0.9801 0.1270 0.4233 0.102 Uiso 1 1 calc R . .
H35C H 1.1063 0.0205 0.4168 0.102 Uiso 1 1 calc R . .
C10 C 1.0794(3) 0.0761(2) 0.02296(19) 0.0546(7) Uani 1 1 d . . .
H10C H 1.1540 0.0463 -0.0313 0.082 Uiso 1 1 calc R . .
H10A H 1.0034 0.1259 -0.0024 0.082 Uiso 1 1 calc R . .
H10B H 1.0512 0.0191 0.0709 0.082 Uiso 1 1 calc R . .
C11 C 0.7896(2) 0.34735(19) 0.37754(17) 0.0445(6) Uani 1 1 d . . .
C12 C 0.6935(3) 0.2992(2) 0.44710(19) 0.0518(6) Uani 1 1 d . . .
C13 C 0.6874(3) 0.2818(2) 0.5473(2) 0.0649(8) Uani 1 1 d . . .
H13 H 0.6246 0.2501 0.5939 0.078 Uiso 1 1 calc R . .
C14 C 0.7708(3) 0.3097(3) 0.5801(2) 0.0725(9) Uani 1 1 d . . .
H14 H 0.7640 0.2972 0.6482 0.087 Uiso 1 1 calc R . .
C15 C 0.8654(3) 0.3563(2) 0.5120(2) 0.0642(8) Uani 1 1 d . . .
H15 H 0.9224 0.3746 0.5347 0.077 Uiso 1 1 calc R . .
C16 C 0.8765(3) 0.3764(2) 0.41032(18) 0.0482(6) Uani 1 1 d . . .
C17 C 0.9750(3) 0.4345(2) 0.3378(2) 0.0568(7) Uani 1 1 d . . .
H17 H 1.0049 0.4096 0.2735 0.068 Uiso 1 1 calc R . .
C19 C 0.9036(4) 0.5551(3) 0.3205(3) 0.0869(10) Uani 1 1 d . . .
H19A H 0.8314 0.5708 0.2899 0.130 Uiso 1 1 calc R . .
H19C H 0.9688 0.5900 0.2771 0.130 Uiso 1 1 calc R . .
H19B H 0.8651 0.5810 0.3833 0.130 Uiso 1 1 calc R . .
C18 C 1.1047(3) 0.4114(3) 0.3700(2) 0.0764(9) Uani 1 1 d . . .
H18C H 1.0802 0.4444 0.4276 0.115 Uiso 1 1 calc R . .
H18B H 1.1686 0.4405 0.3162 0.115 Uiso 1 1 calc R . .
H18A H 1.1465 0.3350 0.3863 0.115 Uiso 1 1 calc R . .
C20 C 0.5949(3) 0.2691(3) 0.4165(2) 0.0670(8) Uani 1 1 d . . .
H20 H 0.6142 0.2859 0.3434 0.080 Uiso 1 1 calc R . .
C22 C 0.4450(3) 0.3364(3) 0.4615(3) 0.0992(12) Uani 1 1 d . . .
H22A H 0.3843 0.3218 0.4364 0.149 Uiso 1 1 calc R . .
H22B H 0.4353 0.4116 0.4431 0.149 Uiso 1 1 calc R . .
H22C H 0.4222 0.3175 0.5331 0.149 Uiso 1 1 calc R . .
C21 C 0.6114(4) 0.1504(3) 0.4479(3) 0.0925(12) Uani 1 1 d . . .
H21C H 0.5864 0.1334 0.5196 0.139 Uiso 1 1 calc R . .
H21B H 0.7054 0.1087 0.4218 0.139 Uiso 1 1 calc R . .
H21A H 0.5529 0.1337 0.4222 0.139 Uiso 1 1 calc R . .
C36 C 0.7375(2) 0.09021(19) 0.19707(18) 0.0433(6) Uani 1 1 d . . .
C41 C 0.7407(2) -0.0170(2) 0.24666(18) 0.0478(6) Uani 1 1 d . . .
C40 C 0.6560(3) -0.0636(2) 0.2348(2) 0.0616(7) Uani 1 1 d . . .
H40 H 0.6587 -0.1328 0.2686 0.074 Uiso 1 1 calc R . .
C39 C 0.5685(3) -0.0112(3) 0.1751(3) 0.0718(9) Uani 1 1 d . . .
H39 H 0.5132 -0.0443 0.1678 0.086 Uiso 1 1 calc R . .
C38 C 0.5640(3) 0.0918(3) 0.1260(3) 0.0710(9) Uani 1 1 d . . .
H38 H 0.5054 0.1275 0.0847 0.085 Uiso 1 1 calc R . .
C37 C 0.6442(2) 0.1436(2) 0.1362(2) 0.0574(7) Uani 1 1 d . . .
C45 C 0.6312(3) 0.2587(3) 0.0835(3) 0.0800(10) Uani 1 1 d . . .
H45 H 0.7079 0.2748 0.0890 0.096 Uiso 1 1 calc R . .
C46 C 0.5012(5) 0.3361(3) 0.1370(4) 0.1319(17) Uani 1 1 d . . .
H46C H 0.4990 0.4087 0.1072 0.198 Uiso 1 1 calc R . .
H46B H 0.4985 0.3247 0.2063 0.198 Uiso 1 1 calc R . .
H46A H 0.4231 0.3244 0.1316 0.198 Uiso 1 1 calc R . .
C47 C 0.6438(6) 0.2749(4) -0.0267(4) 0.154(2) Uani 1 1 d . . .
H47B H 0.7300 0.2266 -0.0586 0.231 Uiso 1 1 calc R . .
H47C H 0.6396 0.3479 -0.0561 0.231 Uiso 1 1 calc R . .
H47A H 0.5698 0.2604 -0.0355 0.231 Uiso 1 1 calc R . .
C42 C 0.8418(3) -0.0814(2) 0.30823(19) 0.0581(7) Uani 1 1 d . . .
H42 H 0.8783 -0.0311 0.3183 0.070 Uiso 1 1 calc R . .
C43 C 0.7796(4) -0.1365(3) 0.4123(2) 0.0943(11) Uani 1 1 d . . .
H43A H 0.7473 -0.1896 0.4053 0.141 Uiso 1 1 calc R . .
H43B H 0.7041 -0.0836 0.4483 0.141 Uiso 1 1 calc R . .
H43C H 0.8484 -0.1709 0.4484 0.141 Uiso 1 1 calc R . .
C44 C 0.9628(3) -0.1649(2) 0.2515(2) 0.0729(8) Uani 1 1 d . . .
H44A H 0.9302 -0.2144 0.2384 0.109 Uiso 1 1 calc R . .
H44C H 1.0270 -0.2036 0.2910 0.109 Uiso 1 1 calc R . .
H44B H 1.0073 -0.1294 0.1893 0.109 Uiso 1 1 calc R . .
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
Sc1B 0.0383(2) 0.0361(3) 0.0332(2) -0.00292(17) -0.00851(17) -0.01630(19)
N1 0.0450(11) 0.0412(11) 0.0407(11) -0.0079(9) -0.0103(9) -0.0125(9)
N2 0.0605(13) 0.0474(13) 0.0357(11) -0.0006(9) -0.0119(9) -0.0283(11)
N3 0.0458(11) 0.0490(12) 0.0403(11) -0.0104(9) -0.0066(9) -0.0218(9)
N4 0.0498(12) 0.0496(12) 0.0433(11) -0.0072(9) -0.0157(9) -0.0153(10)
N5 0.0423(11) 0.0411(11) 0.0463(11) -0.0053(9) -0.0048(9) -0.0199(9)
C1 0.074(2) 0.060(2) 0.082(2) -0.0171(17) -0.0159(17) 0.0044(16)
C2 0.0525(15) 0.0447(15) 0.0575(16) -0.0086(12) -0.0149(12) -0.0132(12)
C3 0.0592(16) 0.0468(16) 0.0655(18) 0.0012(13) -0.0310(14) -0.0093(13)
C4 0.0676(17) 0.0454(15) 0.0471(14) 0.0050(12) -0.0267(13) -0.0274(13)
C5 0.100(2) 0.069(2) 0.0604(18) 0.0142(15) -0.0407(17) -0.0328(18)
C6 0.084(2) 0.0551(17) 0.0388(14) -0.0007(12) -0.0054(13) -0.0366(15)
C7 0.0604(16) 0.0602(17) 0.0478(15) -0.0133(13) 0.0040(12) -0.0326(14)
C8 0.0433(14) 0.0600(17) 0.0600(16) -0.0214(14) -0.0091(12) -0.0123(12)
C9 0.0492(14) 0.0474(15) 0.0602(16) -0.0098(12) -0.0207(12) -0.0095(12)
C34 0.0721(19) 0.068(2) 0.076(2) -0.0221(16) -0.0260(16) -0.0246(16)
C35 0.075(2) 0.078(2) 0.0441(15) 0.0018(14) -0.0198(14) -0.0218(17)
C10 0.0653(17) 0.0596(17) 0.0492(15) -0.0176(13) -0.0114(12) -0.0288(14)
C11 0.0446(13) 0.0426(14) 0.0407(13) -0.0116(11) -0.0075(10) -0.0086(11)
C12 0.0477(14) 0.0553(16) 0.0468(15) -0.0133(12) -0.0037(11) -0.0153(12)
C13 0.0606(17) 0.077(2) 0.0476(16) -0.0075(14) -0.0028(13) -0.0245(15)
C14 0.079(2) 0.094(2) 0.0405(15) -0.0093(15) -0.0118(14) -0.0293(19)
C15 0.0738(19) 0.077(2) 0.0519(17) -0.0180(15) -0.0199(14) -0.0275(16)
C16 0.0543(15) 0.0434(14) 0.0460(14) -0.0120(11) -0.0113(11) -0.0136(12)
C17 0.0723(18) 0.0561(17) 0.0511(15) -0.0159(13) -0.0103(13) -0.0310(14)
C19 0.106(3) 0.064(2) 0.091(2) -0.0091(18) -0.017(2) -0.039(2)
C18 0.081(2) 0.087(2) 0.085(2) -0.0290(18) -0.0175(17) -0.0460(19)
C20 0.0571(17) 0.091(2) 0.0568(17) -0.0180(16) -0.0021(13) -0.0360(16)
C22 0.0542(19) 0.125(3) 0.112(3) -0.023(3) -0.0089(19) -0.031(2)
C21 0.081(2) 0.106(3) 0.096(3) -0.042(2) 0.0134(19) -0.051(2)
C36 0.0325(12) 0.0456(14) 0.0493(14) -0.0146(11) 0.0004(10) -0.0151(10)
C41 0.0453(13) 0.0475(15) 0.0515(15) -0.0128(12) -0.0008(11) -0.0236(12)
C40 0.0526(16) 0.0540(17) 0.080(2) -0.0136(15) -0.0034(14) -0.0302(14)
C39 0.0446(16) 0.073(2) 0.111(3) -0.0266(19) -0.0164(16) -0.0287(15)
C38 0.0430(15) 0.069(2) 0.111(3) -0.0194(18) -0.0303(16) -0.0173(14)
C37 0.0369(13) 0.0495(16) 0.083(2) -0.0128(14) -0.0138(13) -0.0123(12)
C45 0.0620(19) 0.060(2) 0.129(3) 0.008(2) -0.056(2) -0.0214(16)
C46 0.129(4) 0.063(3) 0.184(5) -0.018(3) -0.066(3) 0.009(2)
C47 0.202(6) 0.108(4) 0.126(4) 0.027(3) -0.038(4) -0.061(4)
C42 0.0800(19) 0.0500(16) 0.0534(16) 0.0028(13) -0.0180(14) -0.0382(15)
C43 0.134(3) 0.093(3) 0.060(2) 0.0125(18) -0.022(2) -0.062(2)
C44 0.077(2) 0.0600(19) 0.081(2) -0.0013(16) -0.0317(17) -0.0192(16)
_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
Sc1B N5 1.8591(18) . ?
Sc1B N2 2.2087(19) . ?
Sc1B N1 2.2398(19) . ?
Sc1B N4 2.369(2) . ?
Sc1B N3 2.3731(19) . ?
N1 C2 1.332(3) . ?
N1 C11 1.438(3) . ?
N2 C4 1.322(3) . ?
N2 C6 1.468(3) . ?
N3 C8 1.477(3) . ?
N3 C7 1.480(3) . ?
N3 C10 1.488(3) . ?
N4 C35 1.478(3) . ?
N4 C34 1.484(3) . ?
N4 C9 1.484(3) . ?
N5 C36 1.360(3) . ?
C1 C2 1.521(4) . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C2 C3 1.401(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.511(4) . ?
C5 H5C 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5A 0.9600 . ?
C6 C7 1.497(4) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.501(3) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C34 H34C 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34A 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C16 1.412(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.380(4) . ?
C12 C20 1.517(4) . ?
C13 C14 1.368(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.522(3) . ?
C17 C19 1.515(4) . ?
C17 C18 1.536(4) . ?
C17 H17 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C20 C21 1.512(5) . ?
C20 C22 1.544(4) . ?
C20 H20 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C36 C37 1.426(4) . ?
C36 C41 1.434(3) . ?
C41 C40 1.386(3) . ?
C41 C42 1.510(4) . ?
C40 C39 1.368(4) . ?
C40 H40 0.9300 . ?
C39 C38 1.379(4) . ?
C39 H39 0.9300 . ?
C38 C37 1.387(3) . ?
C38 H38 0.9300 . ?
C37 C45 1.519(4) . ?
C45 C46 1.504(5) . ?
C45 C47 1.507(6) . ?
C45 H45 0.9800 . ?
C46 H46C 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47A 0.9600 . ?
C42 C44 1.522(4) . ?
C42 C43 1.535(4) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H44B 0.9600 . ?
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
N5 Sc1B N2 116.67(8) . . ?
N5 Sc1B N1 110.56(8) . . ?
N2 Sc1B N1 83.75(7) . . ?
N5 Sc1B N4 106.13(8) . . ?
N2 Sc1B N4 129.81(7) . . ?
N1 Sc1B N4 105.26(7) . . ?
N5 Sc1B N3 98.43(7) . . ?
N2 Sc1B N3 74.51(7) . . ?
N1 Sc1B N3 149.45(7) . . ?
N4 Sc1B N3 74.46(7) . . ?
C2 N1 C11 118.8(2) . . ?
C2 N1 Sc1B 121.51(16) . . ?
C11 N1 Sc1B 118.19(14) . . ?
C4 N2 C6 117.7(2) . . ?
C4 N2 Sc1B 123.12(16) . . ?
C6 N2 Sc1B 117.27(16) . . ?
C8 N3 C7 111.24(19) . . ?
C8 N3 C10 109.5(2) . . ?
C7 N3 C10 110.12(19) . . ?
C8 N3 Sc1B 111.86(14) . . ?
C7 N3 Sc1B 106.92(14) . . ?
C10 N3 Sc1B 107.06(14) . . ?
C35 N4 C34 107.9(2) . . ?
C35 N4 C9 108.3(2) . . ?
C34 N4 C9 110.3(2) . . ?
C35 N4 Sc1B 113.70(16) . . ?
C34 N4 Sc1B 112.60(16) . . ?
C9 N4 Sc1B 103.94(13) . . ?
C36 N5 Sc1B 167.90(17) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 121.1(2) . . ?
C3 C2 C1 115.0(2) . . ?
C4 C3 C2 130.9(2) . . ?
C4 C3 H3 114.6 . . ?
C2 C3 H3 114.6 . . ?
N2 C4 C3 123.4(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 116.1(3) . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
N2 C6 C7 109.6(2) . . ?
N2 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
H6B C6 H6A 108.2 . . ?
N3 C7 C6 111.1(2) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 110.76(19) . . ?
N3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
H8B C8 H8A 108.1 . . ?
N4 C9 C8 111.5(2) . . ?
N4 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N4 C34 H34C 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
N4 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C11 C12 120.5(2) . . ?
C16 C11 N1 118.7(2) . . ?
C12 C11 N1 120.7(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C20 119.1(2) . . ?
C11 C12 C20 122.8(2) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C17 119.8(2) . . ?
C11 C16 C17 121.7(2) . . ?
C19 C17 C16 111.1(2) . . ?
C19 C17 C18 109.1(2) . . ?
C16 C17 C18 114.1(2) . . ?
C19 C17 H17 107.4 . . ?
C16 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C21 C20 C12 112.3(3) . . ?
C21 C20 C22 109.6(3) . . ?
C12 C20 C22 110.2(3) . . ?
C21 C20 H20 108.2 . . ?
C12 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
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 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
N5 C36 C37 121.7(2) . . ?
N5 C36 C41 121.9(2) . . ?
C37 C36 C41 116.3(2) . . ?
C40 C41 C36 120.4(2) . . ?
C40 C41 C42 119.8(2) . . ?
C36 C41 C42 119.8(2) . . ?
C39 C40 C41 122.2(3) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C38 C37 122.0(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 C45 119.8(3) . . ?
C36 C37 C45 119.7(2) . . ?
C46 C45 C47 112.1(4) . . ?
C46 C45 C37 110.4(3) . . ?
C47 C45 C37 113.7(3) . . ?
C46 C45 H45 106.8 . . ?
C47 C45 H45 106.8 . . ?
C37 C45 H45 106.8 . . ?
C45 C46 H46C 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
H47C C47 H47A 109.5 . . ?
C41 C42 C44 110.7(2) . . ?
C41 C42 C43 114.7(2) . . ?
C44 C42 C43 109.6(3) . . ?
C41 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Sc1B N1 C2 -81.9(2) . . . . ?
N2 Sc1B N1 C2 34.25(19) . . . . ?
N4 Sc1B N1 C2 163.86(18) . . . . ?
N3 Sc1B N1 C2 78.7(2) . . . . ?
N5 Sc1B N1 C11 83.71(17) . . . . ?
N2 Sc1B N1 C11 -160.11(16) . . . . ?
N4 Sc1B N1 C11 -30.49(17) . . . . ?
N3 Sc1B N1 C11 -115.68(18) . . . . ?
N5 Sc1B N2 C4 75.1(2) . . . . ?
N1 Sc1B N2 C4 -34.77(19) . . . . ?
N4 Sc1B N2 C4 -139.46(18) . . . . ?
N3 Sc1B N2 C4 166.9(2) . . . . ?
N5 Sc1B N2 C6 -88.62(18) . . . . ?
N1 Sc1B N2 C6 161.49(18) . . . . ?
N4 Sc1B N2 C6 56.8(2) . . . . ?
N3 Sc1B N2 C6 3.16(17) . . . . ?
N5 Sc1B N3 C8 -100.03(16) . . . . ?
N2 Sc1B N3 C8 144.52(16) . . . . ?
N1 Sc1B N3 C8 98.29(19) . . . . ?
N4 Sc1B N3 C8 4.47(15) . . . . ?
N5 Sc1B N3 C7 137.96(16) . . . . ?
N2 Sc1B N3 C7 22.50(15) . . . . ?
N1 Sc1B N3 C7 -23.7(2) . . . . ?
N4 Sc1B N3 C7 -117.55(16) . . . . ?
N5 Sc1B N3 C10 19.96(16) . . . . ?
N2 Sc1B N3 C10 -95.50(16) . . . . ?
N1 Sc1B N3 C10 -141.73(16) . . . . ?
N4 Sc1B N3 C10 124.46(16) . . . . ?
N5 Sc1B N4 C35 -53.72(19) . . . . ?
N2 Sc1B N4 C35 158.14(16) . . . . ?
N1 Sc1B N4 C35 63.52(18) . . . . ?
N3 Sc1B N4 C35 -148.20(18) . . . . ?
N5 Sc1B N4 C34 -176.80(16) . . . . ?
N2 Sc1B N4 C34 35.07(19) . . . . ?
N1 Sc1B N4 C34 -59.55(17) . . . . ?
N3 Sc1B N4 C34 88.73(17) . . . . ?
N5 Sc1B N4 C9 63.82(16) . . . . ?
N2 Sc1B N4 C9 -84.31(16) . . . . ?
N1 Sc1B N4 C9 -178.93(14) . . . . ?
N3 Sc1B N4 C9 -30.65(14) . . . . ?
N2 Sc1B N5 C36 4.0(8) . . . . ?
N1 Sc1B N5 C36 97.3(8) . . . . ?
N4 Sc1B N5 C36 -149.1(8) . . . . ?
N3 Sc1B N5 C36 -72.9(8) . . . . ?
C11 N1 C2 C3 172.9(2) . . . . ?
Sc1B N1 C2 C3 -21.6(3) . . . . ?
C11 N1 C2 C1 -8.1(4) . . . . ?
Sc1B N1 C2 C1 157.5(2) . . . . ?
N1 C2 C3 C4 -8.4(5) . . . . ?
C1 C2 C3 C4 172.5(3) . . . . ?
C6 N2 C4 C3 -174.5(2) . . . . ?
Sc1B N2 C4 C3 21.9(3) . . . . ?
C6 N2 C4 C5 4.3(3) . . . . ?
Sc1B N2 C4 C5 -159.34(19) . . . . ?
C2 C3 C4 N2 8.7(5) . . . . ?
C2 C3 C4 C5 -170.1(3) . . . . ?
C4 N2 C6 C7 166.9(2) . . . . ?
Sc1B N2 C6 C7 -28.4(3) . . . . ?
C8 N3 C7 C6 -167.9(2) . . . . ?
C10 N3 C7 C6 70.5(3) . . . . ?
Sc1B N3 C7 C6 -45.5(2) . . . . ?
N2 C6 C7 N3 49.7(3) . . . . ?
C7 N3 C8 C9 142.7(2) . . . . ?
C10 N3 C8 C9 -95.3(2) . . . . ?
Sc1B N3 C8 C9 23.2(2) . . . . ?
C35 N4 C9 C8 177.2(2) . . . . ?
C34 N4 C9 C8 -65.0(3) . . . . ?
Sc1B N4 C9 C8 55.9(2) . . . . ?
N3 C8 C9 N4 -55.2(3) . . . . ?
C2 N1 C11 C16 -95.6(3) . . . . ?
Sc1B N1 C11 C16 98.4(2) . . . . ?
C2 N1 C11 C12 87.7(3) . . . . ?
Sc1B N1 C11 C12 -78.4(2) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
N1 C11 C12 C13 176.7(2) . . . . ?
C16 C11 C12 C20 178.3(2) . . . . ?
N1 C11 C12 C20 -5.1(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C20 C12 C13 C14 -178.3(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C14 C15 C16 C17 176.1(3) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
N1 C11 C16 C15 -176.5(2) . . . . ?
C12 C11 C16 C17 -176.3(2) . . . . ?
N1 C11 C16 C17 7.0(3) . . . . ?
C15 C16 C17 C19 -91.5(3) . . . . ?
C11 C16 C17 C19 84.9(3) . . . . ?
C15 C16 C17 C18 32.3(3) . . . . ?
C11 C16 C17 C18 -151.3(2) . . . . ?
C13 C12 C20 C21 -59.9(3) . . . . ?
C11 C12 C20 C21 121.8(3) . . . . ?
C13 C12 C20 C22 62.5(4) . . . . ?
C11 C12 C20 C22 -115.7(3) . . . . ?
Sc1B N5 C36 C37 -26.6(9) . . . . ?
Sc1B N5 C36 C41 152.7(7) . . . . ?
N5 C36 C41 C40 -179.6(2) . . . . ?
C37 C36 C41 C40 -0.3(3) . . . . ?
N5 C36 C41 C42 -2.5(3) . . . . ?
C37 C36 C41 C42 176.9(2) . . . . ?
C36 C41 C40 C39 1.1(4) . . . . ?
C42 C41 C40 C39 -176.0(3) . . . . ?
C41 C40 C39 C38 -0.6(5) . . . . ?
C40 C39 C38 C37 -0.7(5) . . . . ?
C39 C38 C37 C36 1.5(5) . . . . ?
C39 C38 C37 C45 -177.7(3) . . . . ?
N5 C36 C37 C38 178.4(2) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?
N5 C36 C37 C45 -2.5(4) . . . . ?
C41 C36 C37 C45 178.2(3) . . . . ?
C38 C37 C45 C46 75.4(4) . . . . ?
C36 C37 C45 C46 -103.7(3) . . . . ?
C38 C37 C45 C47 -51.5(4) . . . . ?
C36 C37 C45 C47 129.4(3) . . . . ?
C40 C41 C42 C44 74.2(3) . . . . ?
C36 C41 C42 C44 -103.0(3) . . . . ?
C40 C41 C42 C43 -50.5(3) . . . . ?
C36 C41 C42 C43 132.4(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full 25.10
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max 0.300
_refine_diff_density_min -0.206
_refine_diff_density_rms 0.046
#===END
#==============================================================================
data_c
_database_code_depnum_ccdc_archive 'CCDC 785934'
#TrackingRef '- CIF.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;\
{N-(2,6-diisopropylphenyl)-N-{(1Z,3E)-3-
[N-(2-{N-selenolatomethyl-N-methylamino}ethyl)imino]-1-\
methylbut-1-enyl}amido-\kN^1^,N^2^,N^3^,Se}\
[N-(2,6-diisopropylphenyl)amido]scandium(III), adduct with hexane 1 :
1
;
_chemical_name_common
;
\ (N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N-
selenolatomethyl-N-methylamino)ethyl)imino)-1-\ methylbut-1-enyl)amido-
kappaN$1!,N$2!,N$3!,Se)\ (N-(2,6-diisopropylphenyl)amido)scandium(iii),
adduct with hexane 1
;
_chemical_melting_point ?
_chemical_formula_moiety 'C36 H58 N5 Sc Se, C6 H14'
_chemical_formula_sum 'C42 H72 N5 Sc Se'
_chemical_formula_weight 770.97
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
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 15.693(5)
_cell_length_b 18.073(6)
_cell_length_c 15.673(5)
_cell_angle_alpha 90.00
_cell_angle_beta 90.126(8)
_cell_angle_gamma 90.00
_cell_volume 4445(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 1017
_cell_measurement_theta_min 2.15
_cell_measurement_theta_max 15.46
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.28
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.152
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1656
_exptl_absorpt_coefficient_mu 1.017
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6987
_exptl_absorpt_correction_T_max 0.7639
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(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 CCD-LDI-APEX1
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 22328
_diffrn_reflns_av_R_equivalents 0.1765
_diffrn_reflns_av_sigmaI/netI 0.1967
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 2.15
_diffrn_reflns_theta_max 25.10
_reflns_number_total 7897
_reflns_number_gt 3182
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART v5.622 (Bruker, 2007)'
_computing_cell_refinement 'SAINT v6.02 (Bruker, 2007)'
_computing_data_reduction 'SAINT v6.02 (Bruker, 2007)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003)
;
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_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^)+(0.0706P)^2^+0.0000P] 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 mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 7897
_refine_ls_number_parameters 458
_refine_ls_number_restraints 48
_refine_ls_R_factor_all 0.1988
_refine_ls_R_factor_gt 0.0812
_refine_ls_wR_factor_ref 0.1981
_refine_ls_wR_factor_gt 0.1640
_refine_ls_goodness_of_fit_ref 0.861
_refine_ls_restrained_S_all 0.869
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.70349(7) 0.35620(6) 0.39188(7) 0.0540(4) Uani 1 1 d . . .
Se1 Se 0.66460(5) 0.26837(4) 0.25504(5) 0.0751(3) Uani 1 1 d . . .
N1 N 0.8469(3) 0.3486(2) 0.3823(3) 0.0552(13) Uani 1 1 d . . .
N2 N 0.7268(3) 0.3934(2) 0.5241(3) 0.0582(13) Uani 1 1 d . . .
N3 N 0.5666(3) 0.3515(3) 0.4595(4) 0.0698(15) Uani 1 1 d . . .
N4 N 0.6756(3) 0.2296(3) 0.4276(3) 0.0666(14) Uani 1 1 d . . .
N5 N 0.6652(3) 0.4480(3) 0.3250(4) 0.0638(16) Uani 1 1 d . . .
C1 C 0.9905(4) 0.4006(4) 0.4106(5) 0.104(3) Uani 1 1 d . . .
H1C H 0.9998 0.4531 0.4133 0.156 Uiso 1 1 calc R . .
H1A H 0.9997 0.3837 0.3533 0.156 Uiso 1 1 calc R . .
H1B H 1.0296 0.3760 0.4484 0.156 Uiso 1 1 calc R . .
C2 C 0.8996(4) 0.3832(4) 0.4372(5) 0.0687(19) Uani 1 1 d . . .
C3 C 0.8782(5) 0.4071(4) 0.5191(5) 0.075(2) Uani 1 1 d . . .
H3 H 0.9235 0.4260 0.5507 0.089 Uiso 1 1 calc R . .
C4 C 0.8012(5) 0.4071(3) 0.5610(4) 0.0673(18) Uani 1 1 d . . .
C5 C 0.8049(5) 0.4267(4) 0.6557(4) 0.096(2) Uani 1 1 d . . .
H5A H 0.7825 0.3864 0.6886 0.145 Uiso 1 1 calc R . .
H5B H 0.7716 0.4703 0.6659 0.145 Uiso 1 1 calc R . .
H5C H 0.8630 0.4357 0.6720 0.145 Uiso 1 1 calc R . .
C6 C 0.6512(5) 0.4035(4) 0.5780(5) 0.079(2) Uani 1 1 d . . .
H6B H 0.6581 0.4475 0.6129 0.095 Uiso 1 1 calc R . .
H6A H 0.6449 0.3613 0.6158 0.095 Uiso 1 1 calc R . .
C7 C 0.5721(4) 0.4113(4) 0.5225(5) 0.077(2) Uani 1 1 d . . .
H7A H 0.5218 0.4104 0.5583 0.093 Uiso 1 1 calc R . .
H7B H 0.5736 0.4585 0.4932 0.093 Uiso 1 1 calc R . .
C8 C 0.5520(4) 0.2788(4) 0.5020(5) 0.083(2) Uani 1 1 d . . .
H8A H 0.4918 0.2720 0.5134 0.099 Uiso 1 1 calc R . .
H8B H 0.5827 0.2768 0.5558 0.099 Uiso 1 1 calc R . .
C9 C 0.5837(4) 0.2193(4) 0.4430(5) 0.081(2) Uani 1 1 d . . .
H9B H 0.5738 0.1710 0.4682 0.097 Uiso 1 1 calc R . .
H9A H 0.5529 0.2216 0.3893 0.097 Uiso 1 1 calc R . .
C10 C 0.4944(4) 0.3670(4) 0.4016(5) 0.096(2) Uani 1 1 d . . .
H10A H 0.4920 0.3298 0.3580 0.144 Uiso 1 1 calc R . .
H10C H 0.5021 0.4147 0.3757 0.144 Uiso 1 1 calc R . .
H10B H 0.4422 0.3667 0.4334 0.144 Uiso 1 1 calc R . .
C11 C 0.8868(4) 0.3152(4) 0.3074(4) 0.0589(16) Uani 1 1 d . . .
C12 C 0.9249(4) 0.2459(4) 0.3144(5) 0.0706(19) Uani 1 1 d . . .
C13 C 0.9572(5) 0.2131(4) 0.2413(5) 0.087(2) Uani 1 1 d . . .
H13 H 0.9815 0.1662 0.2450 0.104 Uiso 1 1 calc R . .
C14 C 0.9543(5) 0.2481(4) 0.1637(5) 0.090(2) Uani 1 1 d . . .
H14 H 0.9753 0.2250 0.1152 0.108 Uiso 1 1 calc R . .
C15 C 0.9202(4) 0.3173(5) 0.1588(5) 0.084(2) Uani 1 1 d . . .
H15 H 0.9190 0.3413 0.1063 0.100 Uiso 1 1 calc R . .
C16 C 0.8869(4) 0.3531(4) 0.2299(5) 0.0661(18) Uani 1 1 d . . .
C17 C 0.8575(4) 0.4325(4) 0.2188(5) 0.076(2) Uani 1 1 d . . .
H17 H 0.8328 0.4482 0.2733 0.091 Uiso 1 1 calc R . .
C18 C 0.7889(5) 0.4423(4) 0.1507(5) 0.105(3) Uani 1 1 d . . .
H18A H 0.7467 0.4041 0.1566 0.158 Uiso 1 1 calc R . .
H18C H 0.8143 0.4391 0.0951 0.158 Uiso 1 1 calc R . .
H18B H 0.7623 0.4898 0.1574 0.158 Uiso 1 1 calc R . .
C19 C 0.9318(5) 0.4848(4) 0.1993(6) 0.118(3) Uani 1 1 d . . .
H19B H 0.9118 0.5350 0.2000 0.176 Uiso 1 1 calc R . .
H19A H 0.9545 0.4735 0.1440 0.176 Uiso 1 1 calc R . .
H19C H 0.9755 0.4787 0.2416 0.176 Uiso 1 1 calc R . .
C20 C 0.9407(4) 0.2043(4) 0.3969(5) 0.082(2) Uani 1 1 d . . .
H20 H 0.9072 0.2286 0.4415 0.098 Uiso 1 1 calc R . .
C21 C 1.0353(6) 0.2082(6) 0.4245(6) 0.144(4) Uani 1 1 d . . .
H21C H 1.0533 0.2590 0.4261 0.217 Uiso 1 1 calc R . .
H21A H 1.0696 0.1814 0.3844 0.217 Uiso 1 1 calc R . .
H21B H 1.0417 0.1867 0.4801 0.217 Uiso 1 1 calc R . .
C22 C 0.9136(5) 0.1229(4) 0.3946(6) 0.109(3) Uani 1 1 d . . .
H22B H 0.9447 0.0975 0.3508 0.163 Uiso 1 1 calc R . .
H22A H 0.8537 0.1197 0.3828 0.163 Uiso 1 1 calc R . .
H22C H 0.9254 0.1003 0.4489 0.163 Uiso 1 1 calc R . .
C34 C 0.7236(5) 0.1956(4) 0.4981(5) 0.093(2) Uani 1 1 d . . .
H34B H 0.7036 0.2151 0.5514 0.139 Uiso 1 1 calc R . .
H34C H 0.7831 0.2065 0.4918 0.139 Uiso 1 1 calc R . .
H34A H 0.7153 0.1430 0.4972 0.139 Uiso 1 1 calc R . .
C35 C 0.6996(4) 0.1978(4) 0.3437(4) 0.077(2) Uani 1 1 d . . .
H35A H 0.6711 0.1507 0.3352 0.092 Uiso 1 1 calc R . .
H35B H 0.7606 0.1897 0.3413 0.092 Uiso 1 1 calc R . .
C36 C 0.6352(4) 0.5207(4) 0.3167(4) 0.0616(17) Uani 1 1 d . . .
C37 C 0.6755(4) 0.5774(4) 0.3611(5) 0.0664(18) Uani 1 1 d . . .
C38 C 0.6422(5) 0.6486(4) 0.3552(5) 0.089(2) Uani 1 1 d . . .
H38 H 0.6674 0.6863 0.3868 0.107 Uiso 1 1 calc R . .
C39 C 0.5741(6) 0.6648(4) 0.3047(6) 0.100(3) Uani 1 1 d . . .
H39 H 0.5540 0.7131 0.3012 0.119 Uiso 1 1 calc R . .
C40 C 0.5352(5) 0.6092(5) 0.2587(5) 0.094(2) Uani 1 1 d . . .
H40 H 0.4882 0.6203 0.2246 0.113 Uiso 1 1 calc R . .
C41 C 0.5650(4) 0.5373(4) 0.2625(4) 0.074(2) Uani 1 1 d . . .
C42 C 0.5212(5) 0.4794(5) 0.2078(5) 0.091(2) Uani 1 1 d . . .
H42 H 0.5384 0.4307 0.2290 0.110 Uiso 1 1 calc R . .
C43 C 0.5496(6) 0.4850(6) 0.1143(6) 0.150(4) Uani 1 1 d . . .
H43B H 0.5316 0.5316 0.0910 0.224 Uiso 1 1 calc R . .
H43A H 0.5244 0.4454 0.0820 0.224 Uiso 1 1 calc R . .
H43C H 0.6105 0.4813 0.1113 0.224 Uiso 1 1 calc R . .
C44 C 0.4242(6) 0.4831(5) 0.2113(6) 0.146(4) Uani 1 1 d . . .
H44A H 0.4004 0.4447 0.1763 0.218 Uiso 1 1 calc R . .
H44C H 0.4054 0.5304 0.1907 0.218 Uiso 1 1 calc R . .
H44B H 0.4056 0.4766 0.2692 0.218 Uiso 1 1 calc R . .
C45 C 0.7554(4) 0.5642(4) 0.4138(5) 0.074(2) Uani 1 1 d . . .
H45 H 0.7664 0.5108 0.4133 0.089 Uiso 1 1 calc R . .
C46 C 0.7468(5) 0.5877(4) 0.5074(5) 0.096(2) Uani 1 1 d . . .
H46A H 0.6973 0.5649 0.5318 0.143 Uiso 1 1 calc R . .
H46B H 0.7412 0.6406 0.5105 0.143 Uiso 1 1 calc R . .
H46C H 0.7966 0.5726 0.5385 0.143 Uiso 1 1 calc R . .
C47 C 0.8314(5) 0.6016(4) 0.3722(6) 0.109(3) Uani 1 1 d . . .
H47B H 0.8251 0.6544 0.3762 0.163 Uiso 1 1 calc R . .
H47A H 0.8344 0.5874 0.3132 0.163 Uiso 1 1 calc R . .
H47C H 0.8828 0.5868 0.4008 0.163 Uiso 1 1 calc R . .
C51 C 0.6953(13) 0.8300(9) 0.5661(13) 0.359(10) Uani 1 1 d DU . .
H51C H 0.6695 0.8561 0.6127 0.538 Uiso 1 1 calc R . .
H51B H 0.7365 0.7955 0.5879 0.538 Uiso 1 1 calc R . .
H51A H 0.6522 0.8037 0.5348 0.538 Uiso 1 1 calc R . .
C52 C 0.7385(15) 0.8840(9) 0.5083(12) 0.350(8) Uani 1 1 d DU . .
H52A H 0.7014 0.9264 0.5005 0.420 Uiso 1 1 calc R . .
H52B H 0.7902 0.9012 0.5358 0.420 Uiso 1 1 calc R . .
C53 C 0.7601(14) 0.8540(9) 0.4251(11) 0.345(8) Uani 1 1 d DU . .
H53B H 0.7077 0.8404 0.3961 0.414 Uiso 1 1 calc R . .
H53A H 0.7930 0.8091 0.4334 0.414 Uiso 1 1 calc R . .
C54 C 0.8081(13) 0.9032(9) 0.3696(11) 0.344(8) Uani 1 1 d DU . .
H54B H 0.8574 0.9212 0.4009 0.413 Uiso 1 1 calc R . .
H54A H 0.7727 0.9457 0.3561 0.413 Uiso 1 1 calc R . .
C55 C 0.8374(11) 0.8704(10) 0.2900(13) 0.350(8) Uani 1 1 d DU . .
H55B H 0.8544 0.9101 0.2521 0.420 Uiso 1 1 calc R . .
H55A H 0.8879 0.8413 0.3023 0.420 Uiso 1 1 calc R . .
C56 C 0.7778(13) 0.8239(12) 0.2452(14) 0.394(10) Uani 1 1 d DU . .
H56B H 0.8038 0.7770 0.2334 0.591 Uiso 1 1 calc R . .
H56C H 0.7617 0.8472 0.1925 0.591 Uiso 1 1 calc R . .
H56A H 0.7281 0.8166 0.2798 0.591 Uiso 1 1 calc R . .
H1 H 0.647(3) 0.422(3) 0.287(4) 0.045(19) Uiso 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
Sc1 0.0549(7) 0.0559(7) 0.0511(8) -0.0031(6) -0.0043(6) 0.0014(6)
Se1 0.0832(5) 0.0791(5) 0.0630(5) -0.0163(4) -0.0074(4) -0.0122(4)
N1 0.051(3) 0.056(3) 0.059(3) -0.011(3) -0.002(3) 0.006(2)
N2 0.066(4) 0.055(3) 0.053(3) -0.007(3) 0.004(3) 0.000(3)
N3 0.063(4) 0.071(4) 0.076(4) 0.001(3) 0.003(3) 0.003(3)
N4 0.078(4) 0.063(3) 0.059(4) 0.005(3) 0.007(3) 0.003(3)
N5 0.067(4) 0.067(4) 0.057(4) -0.001(3) -0.010(3) 0.003(3)
C1 0.080(6) 0.134(7) 0.098(7) -0.035(6) -0.017(5) -0.013(5)
C2 0.054(4) 0.072(5) 0.080(5) -0.016(4) -0.008(4) 0.000(3)
C3 0.076(5) 0.081(5) 0.066(5) -0.013(4) -0.018(4) 0.001(4)
C4 0.085(5) 0.061(4) 0.056(5) 0.002(4) -0.015(4) 0.010(4)
C5 0.112(6) 0.117(6) 0.060(5) -0.025(5) -0.017(4) 0.014(5)
C6 0.094(6) 0.075(5) 0.069(5) -0.016(4) 0.006(5) 0.008(4)
C7 0.081(5) 0.071(5) 0.079(5) -0.008(4) 0.015(4) 0.013(4)
C8 0.081(5) 0.082(5) 0.085(6) -0.001(5) 0.022(4) -0.012(4)
C9 0.082(5) 0.070(5) 0.092(6) -0.005(4) 0.024(4) -0.020(4)
C10 0.060(5) 0.130(7) 0.099(6) 0.003(5) 0.001(4) 0.001(4)
C11 0.054(4) 0.053(4) 0.070(5) -0.008(4) -0.002(3) -0.008(3)
C12 0.068(5) 0.074(5) 0.069(5) -0.015(4) 0.001(4) 0.006(4)
C13 0.105(6) 0.078(5) 0.077(6) -0.014(5) 0.010(5) 0.012(4)
C14 0.115(7) 0.080(6) 0.076(6) -0.019(5) 0.015(5) -0.004(5)
C15 0.096(6) 0.093(6) 0.062(5) -0.001(5) 0.013(4) -0.013(5)
C16 0.059(4) 0.070(5) 0.069(5) -0.008(4) 0.014(4) -0.013(3)
C17 0.079(5) 0.073(5) 0.076(5) 0.001(4) 0.009(4) -0.002(4)
C18 0.136(7) 0.098(6) 0.082(6) 0.027(5) -0.010(5) 0.006(5)
C19 0.115(7) 0.092(6) 0.146(9) 0.009(6) 0.031(6) -0.031(5)
C20 0.085(5) 0.100(6) 0.060(5) 0.007(4) 0.004(4) 0.040(4)
C21 0.126(8) 0.189(10) 0.119(8) 0.024(7) -0.027(6) 0.043(7)
C22 0.143(8) 0.070(6) 0.113(7) 0.010(5) 0.020(6) 0.041(5)
C34 0.116(6) 0.081(5) 0.081(6) 0.017(5) 0.020(5) 0.023(5)
C35 0.083(5) 0.074(5) 0.074(5) -0.011(4) 0.009(4) 0.002(4)
C36 0.054(4) 0.074(5) 0.056(4) 0.017(4) 0.001(3) 0.017(4)
C37 0.073(5) 0.054(4) 0.072(5) 0.012(4) -0.003(4) 0.005(4)
C38 0.110(6) 0.061(5) 0.097(6) 0.005(4) -0.005(5) 0.009(4)
C39 0.115(7) 0.069(6) 0.115(7) 0.015(5) -0.015(6) 0.026(5)
C40 0.096(6) 0.114(7) 0.072(6) 0.020(5) -0.007(5) 0.032(5)
C41 0.077(5) 0.079(5) 0.065(5) 0.012(4) -0.002(4) 0.019(4)
C42 0.086(6) 0.122(7) 0.066(5) -0.009(5) -0.021(4) 0.021(5)
C43 0.157(9) 0.214(11) 0.078(7) -0.037(7) -0.026(6) 0.021(7)
C44 0.108(8) 0.176(9) 0.152(10) -0.046(8) -0.030(7) 0.010(6)
C45 0.076(5) 0.058(4) 0.088(6) -0.003(4) -0.013(4) 0.000(4)
C46 0.105(6) 0.098(6) 0.084(6) -0.012(5) -0.005(5) 0.008(4)
C47 0.085(6) 0.108(6) 0.134(8) -0.009(6) 0.005(5) -0.013(5)
C51 0.333(19) 0.249(18) 0.50(3) -0.069(18) 0.087(17) -0.009(14)
C52 0.284(15) 0.266(15) 0.50(3) -0.025(15) 0.002(15) 0.017(11)
C53 0.267(14) 0.266(15) 0.50(3) 0.012(14) -0.009(14) 0.014(10)
C54 0.245(14) 0.278(15) 0.51(3) 0.029(14) -0.020(14) 0.008(10)
C55 0.250(15) 0.284(16) 0.52(3) 0.039(15) -0.025(15) -0.005(11)
C56 0.35(2) 0.31(2) 0.52(3) 0.06(2) -0.02(2) -0.012(16)
_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
Sc1 N5 2.051(6) . ?
Sc1 N2 2.208(5) . ?
Sc1 N1 2.260(5) . ?
Sc1 N4 2.396(5) . ?
Sc1 N3 2.399(5) . ?
Sc1 Se1 2.7360(15) . ?
Sc1 H1 2.20(5) . ?
Se1 C35 1.964(7) . ?
N1 C2 1.346(8) . ?
N1 C11 1.462(7) . ?
N2 C4 1.325(7) . ?
N2 C6 1.469(7) . ?
N3 C7 1.466(8) . ?
N3 C10 1.478(8) . ?
N3 C8 1.491(7) . ?
N4 C34 1.471(8) . ?
N4 C9 1.475(7) . ?
N4 C35 1.484(8) . ?
N5 C36 1.403(7) . ?
N5 H1 0.81(5) . ?
C1 C2 1.521(9) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 C3 1.396(9) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.526(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.521(9) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.504(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C12 1.391(8) . ?
C11 C16 1.394(9) . ?
C12 C13 1.388(9) . ?
C12 C20 1.516(9) . ?
C13 C14 1.371(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.517(9) . ?
C17 C18 1.526(9) . ?
C17 C19 1.533(9) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.533(9) . ?
C20 C21 1.546(10) . ?
C20 H20 0.9800 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.389(8) . ?
C36 C41 1.421(9) . ?
C37 C38 1.392(8) . ?
C37 C45 1.519(9) . ?
C38 C39 1.360(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.518(9) . ?
C42 C44 1.525(10) . ?
C42 C43 1.536(10) . ?
C42 H42 0.9800 . ?
C43 H43B 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H44B 0.9600 . ?
C45 C47 1.521(9) . ?
C45 C46 1.534(9) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47C 0.9600 . ?
C51 C52 1.494(8) . ?
C51 H51C 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51A 0.9600 . ?
C52 C53 1.454(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.455(10) . ?
C53 H53B 0.9700 . ?
C53 H53A 0.9700 . ?
C54 C55 1.457(10) . ?
C54 H54B 0.9700 . ?
C54 H54A 0.9700 . ?
C55 C56 1.439(10) . ?
C55 H55B 0.9700 . ?
C55 H55A 0.9700 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 H56A 0.9600 . ?
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
N5 Sc1 N2 106.3(2) . . ?
N5 Sc1 N1 107.8(2) . . ?
N2 Sc1 N1 85.31(19) . . ?
N5 Sc1 N4 146.9(2) . . ?
N2 Sc1 N4 95.82(19) . . ?
N1 Sc1 N4 98.04(18) . . ?
N5 Sc1 N3 89.6(2) . . ?
N2 Sc1 N3 75.1(2) . . ?
N1 Sc1 N3 156.9(2) . . ?
N4 Sc1 N3 72.44(19) . . ?
N5 Sc1 Se1 90.24(19) . . ?
N2 Sc1 Se1 161.50(13) . . ?
N1 Sc1 Se1 97.64(13) . . ?
N4 Sc1 Se1 65.70(13) . . ?
N3 Sc1 Se1 97.31(15) . . ?
N5 Sc1 H1 21.6(13) . . ?
N2 Sc1 H1 126.9(14) . . ?
N1 Sc1 H1 112.4(14) . . ?
N4 Sc1 H1 127.8(13) . . ?
N3 Sc1 H1 89.4(14) . . ?
Se1 Sc1 H1 68.9(14) . . ?
C35 Se1 Sc1 76.2(2) . . ?
C2 N1 C11 116.2(5) . . ?
C2 N1 Sc1 122.6(4) . . ?
C11 N1 Sc1 120.4(4) . . ?
C4 N2 C6 115.9(6) . . ?
C4 N2 Sc1 127.6(4) . . ?
C6 N2 Sc1 116.5(4) . . ?
C7 N3 C10 108.5(5) . . ?
C7 N3 C8 111.0(6) . . ?
C10 N3 C8 108.9(5) . . ?
C7 N3 Sc1 102.7(4) . . ?
C10 N3 Sc1 114.1(4) . . ?
C8 N3 Sc1 111.6(4) . . ?
C34 N4 C9 108.8(5) . . ?
C34 N4 C35 111.9(5) . . ?
C9 N4 C35 110.2(5) . . ?
C34 N4 Sc1 118.8(4) . . ?
C9 N4 Sc1 109.8(4) . . ?
C35 N4 Sc1 96.7(4) . . ?
C36 N5 Sc1 154.6(5) . . ?
C36 N5 H1 112(4) . . ?
Sc1 N5 H1 90(4) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C2 C3 125.7(6) . . ?
N1 C2 C1 119.7(6) . . ?
C3 C2 C1 114.6(6) . . ?
C4 C3 C2 130.6(7) . . ?
C4 C3 H3 114.7 . . ?
C2 C3 H3 114.7 . . ?
N2 C4 C3 124.5(6) . . ?
N2 C4 C5 120.0(7) . . ?
C3 C4 C5 115.6(7) . . ?
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 109.9(6) . . ?
N2 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
H6B C6 H6A 108.2 . . ?
N3 C7 C6 111.3(5) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 107.7(6) . . ?
N3 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N3 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N4 C9 C8 109.5(5) . . ?
N4 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N4 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
H9B C9 H9A 108.2 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C12 C11 C16 120.6(6) . . ?
C12 C11 N1 119.5(6) . . ?
C16 C11 N1 119.9(6) . . ?
C13 C12 C11 118.5(7) . . ?
C13 C12 C20 115.6(6) . . ?
C11 C12 C20 125.7(6) . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 119.1(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 122.0(7) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 118.1(6) . . ?
C15 C16 C17 117.6(7) . . ?
C11 C16 C17 124.2(6) . . ?
C16 C17 C18 113.8(6) . . ?
C16 C17 C19 112.1(6) . . ?
C18 C17 C19 108.9(6) . . ?
C16 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
C12 C20 C22 114.3(7) . . ?
C12 C20 C21 111.8(6) . . ?
C22 C20 C21 108.5(6) . . ?
C12 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
N4 C35 Se1 107.7(4) . . ?
N4 C35 H35A 110.2 . . ?
Se1 C35 H35A 110.2 . . ?
N4 C35 H35B 110.2 . . ?
Se1 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C37 C36 N5 119.5(6) . . ?
C37 C36 C41 119.6(6) . . ?
N5 C36 C41 120.9(6) . . ?
C36 C37 C38 118.6(7) . . ?
C36 C37 C45 122.0(6) . . ?
C38 C37 C45 119.3(7) . . ?
C39 C38 C37 122.1(7) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 119.7(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.8(7) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 119.1(7) . . ?
C40 C41 C42 118.1(7) . . ?
C36 C41 C42 122.8(6) . . ?
C41 C42 C44 113.6(6) . . ?
C41 C42 C43 111.3(7) . . ?
C44 C42 C43 108.9(7) . . ?
C41 C42 H42 107.6 . . ?
C44 C42 H42 107.6 . . ?
C43 C42 H42 107.6 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
C37 C45 C47 110.2(6) . . ?
C37 C45 C46 113.7(6) . . ?
C47 C45 C46 110.9(6) . . ?
C37 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C52 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C53 C52 C51 114.1(11) . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 115.5(12) . . ?
C52 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C52 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
H53B C53 H53A 107.5 . . ?
C53 C54 C55 115.3(11) . . ?
C53 C54 H54B 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54A 108.5 . . ?
H54B C54 H54A 107.5 . . ?
C56 C55 C54 116.7(11) . . ?
C56 C55 H55B 108.1 . . ?
C54 C55 H55B 108.1 . . ?
C56 C55 H55A 108.1 . . ?
C54 C55 H55A 108.1 . . ?
H55B C55 H55A 107.3 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Sc1 Se1 C35 -176.3(3) . . . . ?
N2 Sc1 Se1 C35 -22.4(5) . . . . ?
N1 Sc1 Se1 C35 75.7(2) . . . . ?
N4 Sc1 Se1 C35 -19.7(2) . . . . ?
N3 Sc1 Se1 C35 -86.6(2) . . . . ?
N5 Sc1 N1 C2 87.4(5) . . . . ?
N2 Sc1 N1 C2 -18.2(5) . . . . ?
N4 Sc1 N1 C2 -113.5(5) . . . . ?
N3 Sc1 N1 C2 -49.9(8) . . . . ?
Se1 Sc1 N1 C2 -179.9(5) . . . . ?
N5 Sc1 N1 C11 -82.6(5) . . . . ?
N2 Sc1 N1 C11 171.8(4) . . . . ?
N4 Sc1 N1 C11 76.5(4) . . . . ?
N3 Sc1 N1 C11 140.1(5) . . . . ?
Se1 Sc1 N1 C11 10.1(4) . . . . ?
N5 Sc1 N2 C4 -101.9(5) . . . . ?
N1 Sc1 N2 C4 5.3(5) . . . . ?
N4 Sc1 N2 C4 103.0(5) . . . . ?
N3 Sc1 N2 C4 173.0(5) . . . . ?
Se1 Sc1 N2 C4 105.4(6) . . . . ?
N5 Sc1 N2 C6 78.7(4) . . . . ?
N1 Sc1 N2 C6 -174.1(4) . . . . ?
N4 Sc1 N2 C6 -76.4(4) . . . . ?
N3 Sc1 N2 C6 -6.4(4) . . . . ?
Se1 Sc1 N2 C6 -74.0(6) . . . . ?
N5 Sc1 N3 C7 -76.1(4) . . . . ?
N2 Sc1 N3 C7 30.9(4) . . . . ?
N1 Sc1 N3 C7 63.7(7) . . . . ?
N4 Sc1 N3 C7 132.1(4) . . . . ?
Se1 Sc1 N3 C7 -166.3(4) . . . . ?
N5 Sc1 N3 C10 41.1(5) . . . . ?
N2 Sc1 N3 C10 148.1(5) . . . . ?
N1 Sc1 N3 C10 -179.1(5) . . . . ?
N4 Sc1 N3 C10 -110.7(5) . . . . ?
Se1 Sc1 N3 C10 -49.1(5) . . . . ?
N5 Sc1 N3 C8 165.0(5) . . . . ?
N2 Sc1 N3 C8 -88.0(5) . . . . ?
N1 Sc1 N3 C8 -55.2(7) . . . . ?
N4 Sc1 N3 C8 13.2(4) . . . . ?
Se1 Sc1 N3 C8 74.8(5) . . . . ?
N5 Sc1 N4 C34 -167.8(5) . . . . ?
N2 Sc1 N4 C34 -35.4(5) . . . . ?
N1 Sc1 N4 C34 50.6(5) . . . . ?
N3 Sc1 N4 C34 -107.8(5) . . . . ?
Se1 Sc1 N4 C34 145.4(5) . . . . ?
N5 Sc1 N4 C9 -41.7(6) . . . . ?
N2 Sc1 N4 C9 90.6(4) . . . . ?
N1 Sc1 N4 C9 176.7(4) . . . . ?
N3 Sc1 N4 C9 18.3(4) . . . . ?
Se1 Sc1 N4 C9 -88.5(4) . . . . ?
N5 Sc1 N4 C35 72.6(5) . . . . ?
N2 Sc1 N4 C35 -155.0(4) . . . . ?
N1 Sc1 N4 C35 -69.0(4) . . . . ?
N3 Sc1 N4 C35 132.7(4) . . . . ?
Se1 Sc1 N4 C35 25.8(3) . . . . ?
N2 Sc1 N5 C36 -15.2(11) . . . . ?
N1 Sc1 N5 C36 -105.5(10) . . . . ?
N4 Sc1 N5 C36 114.8(10) . . . . ?
N3 Sc1 N5 C36 59.1(10) . . . . ?
Se1 Sc1 N5 C36 156.4(10) . . . . ?
C11 N1 C2 C3 -167.8(6) . . . . ?
Sc1 N1 C2 C3 21.8(9) . . . . ?
C11 N1 C2 C1 13.3(9) . . . . ?
Sc1 N1 C2 C1 -157.1(5) . . . . ?
N1 C2 C3 C4 -5.6(12) . . . . ?
C1 C2 C3 C4 173.3(7) . . . . ?
C6 N2 C4 C3 -174.1(6) . . . . ?
Sc1 N2 C4 C3 6.5(9) . . . . ?
C6 N2 C4 C5 4.2(8) . . . . ?
Sc1 N2 C4 C5 -175.2(4) . . . . ?
C2 C3 C4 N2 -10.7(12) . . . . ?
C2 C3 C4 C5 170.9(7) . . . . ?
C4 N2 C6 C7 161.2(5) . . . . ?
Sc1 N2 C6 C7 -19.3(7) . . . . ?
C10 N3 C7 C6 -173.5(6) . . . . ?
C8 N3 C7 C6 66.9(7) . . . . ?
Sc1 N3 C7 C6 -52.4(6) . . . . ?
N2 C6 C7 N3 50.5(7) . . . . ?
C7 N3 C8 C9 -156.2(6) . . . . ?
C10 N3 C8 C9 84.5(7) . . . . ?
Sc1 N3 C8 C9 -42.3(7) . . . . ?
C34 N4 C9 C8 83.4(7) . . . . ?
C35 N4 C9 C8 -153.5(6) . . . . ?
Sc1 N4 C9 C8 -48.1(6) . . . . ?
N3 C8 C9 N4 60.8(7) . . . . ?
C2 N1 C11 C12 81.7(7) . . . . ?
Sc1 N1 C11 C12 -107.7(5) . . . . ?
C2 N1 C11 C16 -97.8(7) . . . . ?
Sc1 N1 C11 C16 72.8(6) . . . . ?
C16 C11 C12 C13 -4.7(9) . . . . ?
N1 C11 C12 C13 175.7(6) . . . . ?
C16 C11 C12 C20 170.3(6) . . . . ?
N1 C11 C12 C20 -9.2(10) . . . . ?
C11 C12 C13 C14 1.7(10) . . . . ?
C20 C12 C13 C14 -173.9(7) . . . . ?
C12 C13 C14 C15 1.2(12) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C15 C16 C11 -2.0(10) . . . . ?
C14 C15 C16 C17 174.8(7) . . . . ?
C12 C11 C16 C15 4.9(9) . . . . ?
N1 C11 C16 C15 -175.6(5) . . . . ?
C12 C11 C16 C17 -171.6(6) . . . . ?
N1 C11 C16 C17 7.9(9) . . . . ?
C15 C16 C17 C18 58.1(8) . . . . ?
C11 C16 C17 C18 -125.4(7) . . . . ?
C15 C16 C17 C19 -66.0(8) . . . . ?
C11 C16 C17 C19 110.5(8) . . . . ?
C13 C12 C20 C22 -52.0(8) . . . . ?
C11 C12 C20 C22 132.8(7) . . . . ?
C13 C12 C20 C21 71.7(9) . . . . ?
C11 C12 C20 C21 -103.5(8) . . . . ?
C34 N4 C35 Se1 -160.2(5) . . . . ?
C9 N4 C35 Se1 78.5(5) . . . . ?
Sc1 N4 C35 Se1 -35.5(4) . . . . ?
Sc1 Se1 C35 N4 31.4(4) . . . . ?
Sc1 N5 C36 C37 50.7(13) . . . . ?
Sc1 N5 C36 C41 -130.3(10) . . . . ?
N5 C36 C37 C38 -177.0(6) . . . . ?
C41 C36 C37 C38 4.0(10) . . . . ?
N5 C36 C37 C45 4.5(10) . . . . ?
C41 C36 C37 C45 -174.6(6) . . . . ?
C36 C37 C38 C39 -2.9(11) . . . . ?
C45 C37 C38 C39 175.7(8) . . . . ?
C37 C38 C39 C40 1.2(13) . . . . ?
C38 C39 C40 C41 -0.7(13) . . . . ?
C39 C40 C41 C36 1.8(11) . . . . ?
C39 C40 C41 C42 -177.8(7) . . . . ?
C37 C36 C41 C40 -3.5(10) . . . . ?
N5 C36 C41 C40 177.5(6) . . . . ?
C37 C36 C41 C42 176.1(6) . . . . ?
N5 C36 C41 C42 -2.9(10) . . . . ?
C40 C41 C42 C44 -45.6(10) . . . . ?
C36 C41 C42 C44 134.8(8) . . . . ?
C40 C41 C42 C43 77.7(9) . . . . ?
C36 C41 C42 C43 -101.9(8) . . . . ?
C36 C37 C45 C47 111.2(7) . . . . ?
C38 C37 C45 C47 -67.3(8) . . . . ?
C36 C37 C45 C46 -123.6(7) . . . . ?
C38 C37 C45 C46 57.9(9) . . . . ?
C51 C52 C53 C54 -175.4(19) . . . . ?
C52 C53 C54 C55 174(2) . . . . ?
C53 C54 C55 C56 43(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max 0.504
_refine_diff_density_min -0.605
_refine_diff_density_rms 0.076