#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:05:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178710 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/21/4082101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4082101
loop_
_publ_author_name
'Hong, Jianquan'
'Zhang, Lixin'
'Wang, Kai'
'Chen, Zhenxia'
'Wu, Limin'
'Zhou, Xigeng'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of Mono(amidinate)
 Rare-Earth-Metal Bis(aminobenzyl) Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7312
_journal_paper_doi               10.1021/om400787j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C93 H120 N6 Sc2'
_chemical_formula_weight         1411.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.439(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.089(6)
_cell_length_b                   16.865(5)
_cell_length_c                   24.065(7)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.58
_cell_volume                     8286(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17732
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ\^2\^(Fo\^2\^)+(0.0248P)\^2\^+0.0000P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3588
_reflns_number_total             7696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400787j_si_003.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4082101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sc1 Sc 0.75347(3) 0.32661(3) 0.53016(2) 0.04439(18) Uani 1 1 d .
N1 N 0.72119(11) 0.39560(12) 0.59130(9) 0.0398(6) Uani 1 1 d .
N2 N 0.78529(11) 0.45213(12) 0.54893(9) 0.0412(6) Uani 1 1 d .
N3 N 0.71367(12) 0.28421(13) 0.44547(10) 0.0601(8) Uani 1 1 d .
C1 C 0.75095(14) 0.46183(16) 0.58349(12) 0.0387(7) Uani 1 1 d .
C2 C 0.74268(16) 0.54015(16) 0.60999(12) 0.0439(8) Uani 1 1 d .
C3 C 0.68184(17) 0.56072(17) 0.60884(14) 0.0609(9) Uani 1 1 d .
H3 H 0.6469 0.5259 0.5922 0.073 Uiso 1 1 calc R
C4 C 0.6718(2) 0.6327(2) 0.63216(16) 0.0781(11) Uani 1 1 d .
H4 H 0.6305 0.6458 0.6312 0.094 Uiso 1 1 calc R
C5 C 0.7232(2) 0.6841(2) 0.65662(16) 0.0824(12) Uani 1 1 d .
H5 H 0.7169 0.7323 0.6724 0.099 Uiso 1 1 calc R
C6 C 0.78333(19) 0.66461(19) 0.65777(14) 0.0721(10) Uani 1 1 d .
H6 H 0.8182 0.6995 0.6748 0.087 Uiso 1 1 calc R
C7 C 0.79333(17) 0.59349(17) 0.63394(13) 0.0553(9) Uani 1 1 d .
H7 H 0.8345 0.5816 0.6341 0.066 Uiso 1 1 calc R
C8 C 0.70137(16) 0.38763(14) 0.64157(13) 0.0423(8) Uani 1 1 d .
C9 C 0.63555(17) 0.37215(17) 0.63070(14) 0.0557(9) Uani 1 1 d .
C10 C 0.61826(19) 0.36037(19) 0.68029(17) 0.0755(11) Uani 1 1 d .
H10 H 0.5749 0.3490 0.6738 0.091 Uiso 1 1 calc R
C11 C 0.6633(2) 0.3651(2) 0.73791(18) 0.0815(12) Uani 1 1 d .
H11 H 0.6503 0.3580 0.7701 0.098 Uiso 1 1 calc R
C12 C 0.72739(19) 0.38029(18) 0.74826(15) 0.0658(10) Uani 1 1 d .
H12 H 0.7577 0.3839 0.7876 0.079 Uiso 1 1 calc R
C13 C 0.74848(16) 0.39061(15) 0.70055(14) 0.0470(8) Uani 1 1 d .
C14 C 0.58183(17) 0.3701(2) 0.56828(15) 0.0717(10) Uani 1 1 d .
H14 H 0.6007 0.3881 0.5396 0.086 Uiso 1 1 calc R
C15 C 0.52582(19) 0.4253(2) 0.56335(18) 0.1121(15) Uani 1 1 d .
H15A H 0.5039 0.4060 0.5883 0.168 Uiso 1 1 calc R
H15B H 0.4954 0.4274 0.5223 0.168 Uiso 1 1 calc R
H15C H 0.5427 0.4775 0.5763 0.168 Uiso 1 1 calc R
C16 C 0.55352(18) 0.2873(2) 0.54923(17) 0.1107(14) Uani 1 1 d .
H16A H 0.5862 0.2539 0.5442 0.166 Uiso 1 1 calc R
H16B H 0.5163 0.2907 0.5119 0.166 Uiso 1 1 calc R
H16C H 0.5403 0.2654 0.5796 0.166 Uiso 1 1 calc R
C17 C 0.82118(16) 0.40292(17) 0.71618(13) 0.0544(9) Uani 1 1 d .
H17 H 0.8265 0.4187 0.6791 0.065 Uiso 1 1 calc R
C18 C 0.85031(17) 0.46852(19) 0.76178(15) 0.0912(12) Uani 1 1 d .
H18A H 0.8235 0.5151 0.7495 0.137 Uiso 1 1 calc R
H18B H 0.8938 0.4803 0.7642 0.137 Uiso 1 1 calc R
H18C H 0.8521 0.4516 0.8005 0.137 Uiso 1 1 calc R
C19 C 0.85992(17) 0.32632(19) 0.73794(17) 0.0946(12) Uani 1 1 d .
H19A H 0.8551 0.3085 0.7739 0.142 Uiso 1 1 calc R
H19B H 0.9054 0.3359 0.7462 0.142 Uiso 1 1 calc R
H19C H 0.8436 0.2864 0.7074 0.142 Uiso 1 1 calc R
C20 C 0.81450(17) 0.51727(16) 0.52970(13) 0.0470(8) Uani 1 1 d .
C21 C 0.88305(18) 0.51838(19) 0.54810(14) 0.0588(9) Uani 1 1 d .
C22 C 0.9116(2) 0.5811(2) 0.53030(19) 0.0877(12) Uani 1 1 d .
H22 H 0.9570 0.5834 0.5434 0.105 Uiso 1 1 calc R
C23 C 0.8745(3) 0.6404(2) 0.4937(2) 0.0987(14) Uani 1 1 d .
H23 H 0.8948 0.6825 0.4827 0.118 Uiso 1 1 calc R
C24 C 0.8072(2) 0.63712(19) 0.47333(16) 0.0775(12) Uani 1 1 d .
H24 H 0.7824 0.6765 0.4476 0.093 Uiso 1 1 calc R
C25 C 0.77538(18) 0.57574(17) 0.49051(14) 0.0523(9) Uani 1 1 d .
C26 C 0.92677(17) 0.4544(2) 0.58717(16) 0.0697(10) Uani 1 1 d .
H26 H 0.8999 0.4067 0.5822 0.084 Uiso 1 1 calc R
C27 C 0.95318(18) 0.4759(2) 0.65353(17) 0.1023(13) Uani 1 1 d .
H27A H 0.9794 0.5230 0.6600 0.153 Uiso 1 1 calc R
H27B H 0.9795 0.4331 0.6766 0.153 Uiso 1 1 calc R
H27C H 0.9173 0.4852 0.6659 0.153 Uiso 1 1 calc R
C28 C 0.9844(2) 0.4325(2) 0.57025(18) 0.1160(15) Uani 1 1 d .
H28A H 0.9687 0.4199 0.5282 0.174 Uiso 1 1 calc R
H28B H 1.0067 0.3873 0.5933 0.174 Uiso 1 1 calc R
H28C H 1.0142 0.4764 0.5785 0.174 Uiso 1 1 calc R
C29 C 0.70155(17) 0.57453(17) 0.46432(14) 0.0591(9) Uani 1 1 d .
H29 H 0.6872 0.5322 0.4844 0.071 Uiso 1 1 calc R
C30 C 0.67081(16) 0.65227(17) 0.47372(14) 0.0787(11) Uani 1 1 d .
H30A H 0.6892 0.6665 0.5155 0.118 Uiso 1 1 calc R
H30B H 0.6243 0.6455 0.4612 0.118 Uiso 1 1 calc R
H30C H 0.6796 0.6935 0.4504 0.118 Uiso 1 1 calc R
C31 C 0.67621(19) 0.5548(2) 0.39728(14) 0.1038(15) Uani 1 1 d .
H31A H 0.6880 0.5966 0.3762 0.156 Uiso 1 1 calc R
H31B H 0.6294 0.5496 0.3819 0.156 Uiso 1 1 calc R
H31C H 0.6953 0.5059 0.3916 0.156 Uiso 1 1 calc R
C32 C 0.68507(18) 0.32535(17) 0.38972(13) 0.0545(9) Uani 1 1 d .
C33 C 0.72349(19) 0.34743(17) 0.35696(15) 0.0630(10) Uani 1 1 d .
C34 C 0.6945(2) 0.38639(19) 0.30135(16) 0.0826(13) Uani 1 1 d .
H34 H 0.7202 0.4009 0.2801 0.099 Uiso 1 1 calc R
C35 C 0.6299(3) 0.4029(2) 0.27844(17) 0.0887(14) Uani 1 1 d .
H35 H 0.6108 0.4288 0.2417 0.106 Uiso 1 1 calc R
C36 C 0.5928(2) 0.3808(2) 0.31050(16) 0.0858(12) Uani 1 1 d .
H36 H 0.5482 0.3920 0.2945 0.103 Uiso 1 1 calc R
C37 C 0.6185(2) 0.34271(19) 0.36528(15) 0.0712(11) Uani 1 1 d .
C38 C 0.7948(2) 0.3321(2) 0.37931(16) 0.0771(11) Uani 1 1 d .
H38 H 0.8023 0.2806 0.3997 0.093 Uiso 1 1 calc R
C39 C 0.8348(2) 0.3939(2) 0.4265(2) 0.1391(19) Uani 1 1 d .
H39A H 0.8280 0.4456 0.4085 0.209 Uiso 1 1 calc R
H39B H 0.8805 0.3806 0.4406 0.209 Uiso 1 1 calc R
H39C H 0.8208 0.3937 0.4597 0.209 Uiso 1 1 calc R
C40 C 0.8251(2) 0.3272(2) 0.33072(16) 0.1149(15) Uani 1 1 d .
H40A H 0.8019 0.2881 0.3012 0.172 Uiso 1 1 calc R
H40B H 0.8703 0.3124 0.3494 0.172 Uiso 1 1 calc R
H40C H 0.8216 0.3779 0.3116 0.172 Uiso 1 1 calc R
C41 C 0.57231(19) 0.3212(3) 0.39666(17) 0.0884(12) Uani 1 1 d .
H41 H 0.5987 0.2978 0.4357 0.106 Uiso 1 1 calc R
C42 C 0.5397(2) 0.3950(2) 0.40813(19) 0.1335(17) Uani 1 1 d .
H42A H 0.5726 0.4316 0.4321 0.200 Uiso 1 1 calc R
H42B H 0.5120 0.3808 0.4290 0.200 Uiso 1 1 calc R
H42C H 0.5139 0.4194 0.3705 0.200 Uiso 1 1 calc R
C43 C 0.5209(2) 0.2607(3) 0.3617(2) 0.161(2) Uani 1 1 d .
H43A H 0.4918 0.2840 0.3248 0.241 Uiso 1 1 calc R
H43B H 0.4965 0.2446 0.3853 0.241 Uiso 1 1 calc R
H43C H 0.5420 0.2154 0.3530 0.241 Uiso 1 1 calc R
C44 C 0.5000 0.4192(4) 0.7500 0.139(3) Uani 1 2 d S
H44A H 0.4746 0.4382 0.7103 0.208 Uiso 0.50 1 calc PR
H44B H 0.5442 0.4382 0.7622 0.208 Uiso 0.50 1 calc PR
H44C H 0.4812 0.4382 0.7775 0.208 Uiso 0.50 1 calc PR
C45 C 0.5000 0.3314(3) 0.7500 0.0777(16) Uani 1 2 d S
C46 C 0.53305(18) 0.2903(3) 0.80200(18) 0.0865(12) Uani 1 1 d .
H46 H 0.5563 0.3175 0.8374 0.104 Uiso 1 1 calc R
C47 C 0.5318(2) 0.2096(3) 0.8018(2) 0.1180(16) Uani 1 1 d .
H47 H 0.5529 0.1818 0.8374 0.142 Uiso 1 1 calc R
C48 C 0.5000 0.1698(4) 0.7500 0.147(3) Uani 1 2 d S
H48 H 0.5000 0.1147 0.7500 0.176 Uiso 1 2 calc SR
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'
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
N3 Sc1 N3 86.25(10) 7_656 .
N3 Sc1 N1 118.06(9) 7_656 .
N3 Sc1 N1 137.43(10) . .
N3 Sc1 N2 140.87(9) 7_656 .
N3 Sc1 N2 121.68(9) . .
N1 Sc1 N2 61.17(8) . .
N3 Sc1 C1 137.50(9) 7_656 .
N3 Sc1 C1 135.95(9) . .
N1 Sc1 C1 30.76(7) . .
N2 Sc1 C1 30.45(8) . .
N3 Sc1 Sc1 43.23(7) 7_656 7_656
N3 Sc1 Sc1 43.02(6) . 7_656
N1 Sc1 Sc1 145.81(7) . 7_656
N2 Sc1 Sc1 152.98(7) . 7_656
C1 Sc1 Sc1 175.85(7) . 7_656
C1 N1 C8 121.1(2) . .
C1 N1 Sc1 92.59(16) . .
C8 N1 Sc1 142.45(16) . .
C1 N2 C20 122.7(2) . .
C1 N2 Sc1 91.86(16) . .
C20 N2 Sc1 143.99(17) . .
C32 N3 Sc1 135.07(18) . 7_656
C32 N3 Sc1 130.07(18) . .
Sc1 N3 Sc1 93.75(10) 7_656 .
N2 C1 N1 114.2(2) . .
N2 C1 C2 124.1(3) . .
N1 C1 C2 121.6(3) . .
N2 C1 Sc1 57.69(13) . .
N1 C1 Sc1 56.65(13) . .
C2 C1 Sc1 174.5(2) . .
C3 C2 C7 118.3(3) . .
C3 C2 C1 119.1(3) . .
C7 C2 C1 122.6(3) . .
C2 C3 C4 121.1(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.8(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 120.4(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C13 120.8(3) . .
C9 C8 N1 119.1(3) . .
C13 C8 N1 120.0(3) . .
C10 C9 C8 118.0(3) . .
C10 C9 C14 118.4(3) . .
C8 C9 C14 123.6(3) . .
C11 C10 C9 121.8(4) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C12 C11 C10 119.9(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 121.2(3) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C8 C13 C12 118.2(3) . .
C8 C13 C17 124.1(3) . .
C12 C13 C17 117.7(3) . .
C15 C14 C9 111.7(3) . .
C15 C14 C16 108.0(3) . .
C9 C14 C16 113.2(3) . .
C15 C14 H14 107.9 . .
C9 C14 H14 107.9 . .
C16 C14 H14 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 C18 113.3(3) . .
C13 C17 C19 111.8(3) . .
C18 C17 C19 109.9(3) . .
C13 C17 H17 107.2 . .
C18 C17 H17 107.2 . .
C19 C17 H17 107.2 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 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 . .
C21 C20 C25 120.9(3) . .
C21 C20 N2 118.1(3) . .
C25 C20 N2 121.0(3) . .
C22 C21 C20 118.5(3) . .
C22 C21 C26 118.7(4) . .
C20 C21 C26 122.8(3) . .
C23 C22 C21 121.6(4) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 119.8(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 121.3(4) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C24 C25 C20 117.8(3) . .
C24 C25 C29 118.1(3) . .
C20 C25 C29 124.0(3) . .
C21 C26 C27 112.4(3) . .
C21 C26 C28 114.0(3) . .
C27 C26 C28 108.3(3) . .
C21 C26 H26 107.3 . .
C27 C26 H26 107.3 . .
C28 C26 H26 107.3 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 C31 110.2(3) . .
C25 C29 C30 113.3(3) . .
C31 C29 C30 109.7(3) . .
C25 C29 H29 107.8 . .
C31 C29 H29 107.8 . .
C30 C29 H29 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C37 C32 C33 118.2(3) . .
C37 C32 N3 121.2(3) . .
C33 C32 N3 120.6(3) . .
C34 C33 C32 120.1(4) . .
C34 C33 C38 117.5(4) . .
C32 C33 C38 122.3(3) . .
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 118.6(4) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C35 C36 C37 123.2(4) . .
C35 C36 H36 118.4 . .
C37 C36 H36 118.4 . .
C36 C37 C32 119.1(4) . .
C36 C37 C41 118.3(4) . .
C32 C37 C41 122.6(3) . .
C33 C38 C39 112.4(3) . .
C33 C38 C40 116.1(3) . .
C39 C38 C40 107.4(3) . .
C33 C38 H38 106.8 . .
C39 C38 H38 106.8 . .
C40 C38 H38 106.8 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C43 110.2(4) . .
C42 C41 C37 110.4(3) . .
C43 C41 C37 112.7(4) . .
C42 C41 H41 107.8 . .
C43 C41 H41 107.8 . .
C37 C41 H41 107.8 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C46 119.3(6) 2_656 .
C46 C45 C44 120.3(3) 2_656 .
C46 C45 C44 120.3(3) . .
C47 C46 C45 119.9(5) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.1(6) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C47 120.5(8) . 2_656
C47 C48 H48 119.8 . .
C47 C48 H48 119.8 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N3 2.010(2) 7_656
Sc1 N3 2.017(2) .
Sc1 N1 2.197(2) .
Sc1 N2 2.222(2) .
Sc1 C1 2.628(3) .
Sc1 Sc1 2.9392(12) 7_656
N1 C1 1.345(3) .
N1 C8 1.441(3) .
N2 C1 1.332(3) .
N2 C20 1.437(3) .
N3 C32 1.426(3) .
N3 Sc1 2.010(2) 7_656
C1 C2 1.508(3) .
C2 C3 1.378(4) .
C2 C7 1.379(4) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.370(4) .
C4 H4 0.9300 .
C5 C6 1.358(4) .
C5 H5 0.9300 .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.400(4) .
C8 C13 1.405(4) .
C9 C10 1.399(4) .
C9 C14 1.518(4) .
C10 C11 1.366(4) .
C10 H10 0.9300 .
C11 C12 1.365(4) .
C11 H11 0.9300 .
C12 C13 1.405(4) .
C12 H12 0.9300 .
C13 C17 1.517(4) .
C14 C15 1.517(4) .
C14 C16 1.527(4) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.518(4) .
C17 C19 1.528(4) .
C17 H17 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.406(4) .
C20 C25 1.409(4) .
C21 C22 1.380(4) .
C21 C26 1.513(4) .
C22 C23 1.377(5) .
C22 H22 0.9300 .
C23 C24 1.377(5) .
C23 H23 0.9300 .
C24 C25 1.399(4) .
C24 H24 0.9300 .
C25 C29 1.508(4) .
C26 C27 1.520(4) .
C26 C28 1.523(4) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C31 1.529(4) .
C29 C30 1.533(4) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C37 1.390(4) .
C32 C33 1.411(4) .
C33 C34 1.407(4) .
C33 C38 1.480(4) .
C34 C35 1.349(5) .
C34 H34 0.9300 .
C35 C36 1.374(5) .
C35 H35 0.9300 .
C36 C37 1.378(4) .
C36 H36 0.9300 .
C37 C41 1.527(5) .
C38 C39 1.545(4) .
C38 C40 1.555(4) .
C38 H38 0.9800 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.515(5) .
C41 C43 1.519(5) .
C41 H41 0.9800 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.481(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.372(4) 2_656
C45 C46 1.372(4) .
C46 C47 1.361(5) .
C46 H46 0.9300 .
C47 C48 1.353(5) .
C47 H47 0.9300 .
C48 C47 1.353(5) 2_656
C48 H48 0.9300 .
