#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103092.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_7103092
loop_
_publ_author_name
'Nishiura, Masayoshi'
'Mashiko, Tomohiro'
'Hou, Zhaomin'
_publ_section_title
;
 Synthesis and styrene polymerisation catalysis of eta5- and
 eta1-pyrrolyl-ligated cationic rare earth metal aminobenzyl complexes.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2019
_journal_page_last               2021
_journal_paper_doi               10.1039/b719182k
_journal_year                    2008
_chemical_formula_sum            'C49 H42 B F20 N2 O2 Sc'
_chemical_formula_weight         1126.62
_chemical_name_common            PyrScBzB
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6894(12)
_cell_length_b                   20.7503(14)
_cell_length_c                   26.9268(18)
_cell_measurement_temperature    173(2)
_cell_volume                     9883.8(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1223
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49807
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0427
_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/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                6217
_reflns_number_total             8768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719182k.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7103092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.18906(2) 0.10012(2) 0.558635(15) 0.02921(12) Uani 1 1 d . . .
F1 F 0.40102(9) 0.21583(8) 0.39475(5) 0.0552(4) Uani 1 1 d . . .
F2 F 0.49551(10) 0.14410(10) 0.44644(6) 0.0774(5) Uani 1 1 d . . .
F3 F 0.52775(10) 0.02088(10) 0.41781(7) 0.0856(6) Uani 1 1 d . . .
F4 F 0.46434(9) -0.02708(8) 0.33404(7) 0.0694(5) Uani 1 1 d . . .
F5 F 0.37265(8) 0.04501(7) 0.27953(5) 0.0477(4) Uani 1 1 d . . .
F6 F 0.46089(7) 0.26002(7) 0.30073(5) 0.0466(4) Uani 1 1 d . . .
F7 F 0.57431(8) 0.27309(8) 0.23694(6) 0.0585(4) Uani 1 1 d . . .
F8 F 0.57416(8) 0.20532(8) 0.14987(6) 0.0629(4) Uani 1 1 d . . .
F9 F 0.45689(9) 0.12515(7) 0.12913(5) 0.0556(4) Uani 1 1 d . . .
F10 F 0.34260(7) 0.11285(6) 0.19067(5) 0.0441(3) Uani 1 1 d . . .
F11 F 0.24434(8) 0.19230(7) 0.38518(5) 0.0465(4) Uani 1 1 d . . .
F12 F 0.17093(8) 0.29576(8) 0.41734(5) 0.0571(4) Uani 1 1 d . . .
F13 F 0.17590(9) 0.40779(7) 0.36471(6) 0.0613(4) Uani 1 1 d . . .
F14 F 0.26196(9) 0.41442(7) 0.28135(5) 0.0577(4) Uani 1 1 d . . .
F15 F 0.33546(8) 0.31311(6) 0.24833(5) 0.0449(3) Uani 1 1 d . . .
F16 F 0.23809(7) 0.20908(6) 0.20764(5) 0.0433(3) Uani 1 1 d . . .
F17 F 0.10780(8) 0.15535(8) 0.18016(6) 0.0614(4) Uani 1 1 d . . .
F18 F 0.04414(9) 0.06090(9) 0.23654(7) 0.0770(5) Uani 1 1 d . . .
F19 F 0.11571(8) 0.02009(8) 0.31961(7) 0.0699(5) Uani 1 1 d . . .
F20 F 0.24646(7) 0.06772(7) 0.34618(5) 0.0485(4) Uani 1 1 d . . .
O1 O 0.16015(9) 0.19451(7) 0.59447(6) 0.0419(4) Uani 1 1 d . . .
O2 O 0.19303(9) 0.09063(8) 0.64055(6) 0.0426(4) Uani 1 1 d . . .
N1 N 0.08920(10) 0.11504(9) 0.50120(7) 0.0408(5) Uani 1 1 d . . .
N2 N 0.31731(10) 0.06538(9) 0.55510(7) 0.0364(5) Uani 1 1 d . . .
B1 B 0.33046(14) 0.17763(12) 0.29423(9) 0.0327(6) Uani 1 1 d . . .
C1 C 0.11688(12) 0.01260(11) 0.56568(9) 0.0368(5) Uani 1 1 d . . .
H1A H 0.1138 -0.0133 0.5349 0.044 Uiso 1 1 d R . .
H1B H 0.1298 -0.0148 0.5946 0.044 Uiso 1 1 d R . .
C2 C 0.05090(13) 0.05440(11) 0.57393(9) 0.0387(6) Uani 1 1 d . . .
C3 C 0.03583(13) 0.10618(12) 0.54178(9) 0.0406(6) Uani 1 1 d . . .
C4 C -0.02498(14) 0.14771(13) 0.55009(12) 0.0565(7) Uani 1 1 d . . .
H4 H -0.0349 0.1817 0.5273 0.068 Uiso 1 1 d R . .
C5 C -0.07034(15) 0.13979(14) 0.59085(13) 0.0669(9) Uani 1 1 d . . .
H5 H -0.1123 0.1676 0.5960 0.080 Uiso 1 1 d R . .
C6 C -0.05475(17) 0.09107(13) 0.62450(13) 0.0658(9) Uani 1 1 d . . .
H6 H -0.0850 0.0864 0.6534 0.079 Uiso 1 1 d R . .
C7 C 0.00459(15) 0.04945(12) 0.61603(11) 0.0518(7) Uani 1 1 d . . .
H7 H 0.0144 0.0163 0.6395 0.062 Uiso 1 1 d R . .
C8 C 0.07420(15) 0.06801(14) 0.46046(10) 0.0542(7) Uani 1 1 d . . .
H8A H 0.0745 0.0242 0.4740 0.081 Uiso 1 1 d R . .
H8B H 0.1135 0.0720 0.4350 0.081 Uiso 1 1 d R . .
H8C H 0.0247 0.0770 0.4456 0.081 Uiso 1 1 d R . .
C9 C 0.08844(15) 0.18006(13) 0.47869(11) 0.0573(8) Uani 1 1 d . . .
H9A H 0.0411 0.1862 0.4603 0.086 Uiso 1 1 d R . .
H9B H 0.1313 0.1844 0.4559 0.086 Uiso 1 1 d R . .
H9C H 0.0924 0.2126 0.5049 0.086 Uiso 1 1 d R . .
C10 C 0.32341(12) 0.13094(12) 0.54677(9) 0.0374(6) Uani 1 1 d . . .
C11 C 0.28987(13) 0.14645(11) 0.50170(9) 0.0391(6) Uani 1 1 d . . .
H11 H 0.2843 0.1884 0.4880 0.047 Uiso 1 1 d R . .
C12 C 0.26574(12) 0.08841(11) 0.48016(8) 0.0367(5) Uani 1 1 d . . .
H12 H 0.2408 0.0837 0.4491 0.044 Uiso 1 1 d R . .
C13 C 0.28515(12) 0.03902(11) 0.51281(8) 0.0337(5) Uani 1 1 d . . .
C14 C 0.37543(14) 0.17263(13) 0.57866(10) 0.0514(7) Uani 1 1 d . . .
C15 C 0.3582(2) 0.1680(3) 0.63254(12) 0.137(2) Uani 1 1 d . . .
H15A H 0.3663 0.1237 0.6439 0.205 Uiso 1 1 d R . .
H15B H 0.3054 0.1803 0.6383 0.205 Uiso 1 1 d R . .
H15C H 0.3915 0.1972 0.6510 0.205 Uiso 1 1 d R . .
C16 C 0.45509(15) 0.1499(2) 0.56971(13) 0.0875(12) Uani 1 1 d . . .
H16A H 0.4900 0.1750 0.5903 0.131 Uiso 1 1 d R . .
H16B H 0.4680 0.1558 0.5346 0.131 Uiso 1 1 d R . .
H16C H 0.4591 0.1042 0.5784 0.131 Uiso 1 1 d R . .
C17 C 0.3720(3) 0.24211(17) 0.56199(19) 0.1269(19) Uani 1 1 d . . .
H17A H 0.3229 0.2606 0.5712 0.190 Uiso 1 1 d R . .
H17B H 0.3782 0.2442 0.5259 0.190 Uiso 1 1 d R . .
H17C H 0.4125 0.2666 0.5781 0.190 Uiso 1 1 d R . .
C18 C 0.29144(14) -0.03258(11) 0.50236(9) 0.0418(6) Uani 1 1 d . . .
C19 C 0.37018(14) -0.04132(14) 0.47794(10) 0.0548(7) Uani 1 1 d . . .
H19A H 0.3710 -0.0192 0.4458 0.082 Uiso 1 1 d R . .
H19B H 0.3801 -0.0873 0.4730 0.082 Uiso 1 1 d R . .
H19C H 0.4091 -0.0230 0.4996 0.082 Uiso 1 1 d R . .
C20 C 0.23167(15) -0.05543(13) 0.46509(11) 0.0568(7) Uani 1 1 d . . .
H20A H 0.1813 -0.0507 0.4797 0.085 Uiso 1 1 d R . .
H20B H 0.2406 -0.1008 0.4569 0.085 Uiso 1 1 d R . .
H20C H 0.2349 -0.0294 0.4348 0.085 Uiso 1 1 d R . .
C21 C 0.28797(17) -0.07302(13) 0.54966(11) 0.0604(8) Uani 1 1 d . . .
H21A H 0.3249 -0.0566 0.5737 0.091 Uiso 1 1 d R . .
H21B H 0.2997 -0.1180 0.5417 0.091 Uiso 1 1 d R . .
H21C H 0.2371 -0.0704 0.5639 0.091 Uiso 1 1 d R . .
C22 C 0.16614(16) 0.14083(13) 0.67275(9) 0.0507(7) Uani 1 1 d . . .
H22A H 0.2092 0.1640 0.6880 0.061 Uiso 1 1 d R . .
H22B H 0.1346 0.1224 0.6996 0.061 Uiso 1 1 d R . .
C23 C 0.12047(15) 0.18557(13) 0.64151(10) 0.0491(7) Uani 1 1 d . . .
H23A H 0.0697 0.1672 0.6355 0.059 Uiso 1 1 d R . .
H23B H 0.1144 0.2275 0.6586 0.059 Uiso 1 1 d R . .
C24 C 0.22682(19) 0.03738(14) 0.66721(10) 0.0622(8) Uani 1 1 d . . .
H24A H 0.2645 0.0539 0.6906 0.093 Uiso 1 1 d R . .
H24B H 0.2513 0.0081 0.6436 0.093 Uiso 1 1 d R . .
H24C H 0.1875 0.0140 0.6855 0.093 Uiso 1 1 d R . .
C25 C 0.16519(17) 0.26054(12) 0.57920(12) 0.0585(7) Uani 1 1 d . . .
H25A H 0.1142 0.2781 0.5748 0.088 Uiso 1 1 d R . .
H25B H 0.1929 0.2632 0.5477 0.088 Uiso 1 1 d R . .
H25C H 0.1919 0.2854 0.6046 0.088 Uiso 1 1 d R . .
C26 C 0.38045(12) 0.13454(12) 0.33402(8) 0.0359(5) Uani 1 1 d . . .
C27 C 0.41402(13) 0.15565(13) 0.37720(9) 0.0431(6) Uani 1 1 d . . .
C28 C 0.46307(14) 0.11883(15) 0.40543(10) 0.0535(7) Uani 1 1 d . . .
C29 C 0.47972(14) 0.05690(15) 0.39102(11) 0.0556(8) Uani 1 1 d . . .
C30 C 0.44752(14) 0.03301(13) 0.34921(10) 0.0495(7) Uani 1 1 d . . .
C31 C 0.40008(13) 0.07157(12) 0.32156(9) 0.0399(6) Uani 1 1 d . . .
C32 C 0.39345(12) 0.18733(10) 0.24931(8) 0.0313(5) Uani 1 1 d . . .
C33 C 0.45638(13) 0.22635(11) 0.25781(8) 0.0360(5) Uani 1 1 d . . .
C34 C 0.51581(13) 0.23372(12) 0.22568(9) 0.0411(6) Uani 1 1 d . . .
C35 C 0.51629(13) 0.19964(12) 0.18174(9) 0.0414(6) Uani 1 1 d . . .
C36 C 0.45726(13) 0.15965(12) 0.17184(8) 0.0393(6) Uani 1 1 d . . .
C37 C 0.39782(12) 0.15394(11) 0.20474(8) 0.0340(5) Uani 1 1 d . . .
C38 C 0.29614(12) 0.24602(11) 0.31558(8) 0.0321(5) Uani 1 1 d . . .
C39 C 0.25181(13) 0.24693(11) 0.35821(8) 0.0364(5) Uani 1 1 d . . .
C40 C 0.21274(13) 0.29966(13) 0.37538(8) 0.0405(6) Uani 1 1 d . . .
C41 C 0.21524(14) 0.35659(12) 0.34960(9) 0.0426(6) Uani 1 1 d . . .
C42 C 0.25856(14) 0.35900(11) 0.30733(8) 0.0400(6) Uani 1 1 d . . .
C43 C 0.29687(13) 0.30511(11) 0.29125(8) 0.0347(5) Uani 1 1 d . . .
C44 C 0.25245(12) 0.14003(10) 0.27704(8) 0.0316(5) Uani 1 1 d . . .
C45 C 0.21144(12) 0.15995(11) 0.23594(8) 0.0353(5) Uani 1 1 d . . .
C46 C 0.14378(14) 0.13392(12) 0.22110(9) 0.0433(6) Uani 1 1 d . . .
C47 C 0.11146(14) 0.08560(13) 0.24913(10) 0.0491(7) Uani 1 1 d . . .
C48 C 0.14767(13) 0.06531(12) 0.29055(10) 0.0462(6) Uani 1 1 d . . .
C49 C 0.21644(13) 0.09184(11) 0.30394(9) 0.0371(5) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O2 Sc1 C1 82.00(8) . . ?
O2 Sc1 O1 69.91(6) . . ?
C1 Sc1 O1 122.99(7) . . ?
O2 Sc1 N1 133.26(7) . . ?
C1 Sc1 N1 74.61(8) . . ?
O1 Sc1 N1 89.81(7) . . ?
O2 Sc1 N2 89.01(6) . . ?
C1 Sc1 N2 107.61(8) . . ?
O1 Sc1 N2 119.91(6) . . ?
N1 Sc1 N2 136.37(7) . . ?
O2 Sc1 C13 115.65(7) . . ?
C1 Sc1 C13 91.07(8) . . ?
O1 Sc1 C13 145.67(7) . . ?
N1 Sc1 C13 104.83(7) . . ?
N2 Sc1 C13 33.26(6) . . ?
O2 Sc1 C10 96.94(7) . . ?
C1 Sc1 C10 140.33(8) . . ?
O1 Sc1 C10 92.80(7) . . ?
N1 Sc1 C10 126.63(7) . . ?
N2 Sc1 C10 32.96(7) . . ?
C13 Sc1 C10 53.48(8) . . ?
O2 Sc1 C12 143.93(7) . . ?
C1 Sc1 C12 107.52(8) . . ?
O1 Sc1 C12 124.55(7) . . ?
N1 Sc1 C12 82.34(7) . . ?
N2 Sc1 C12 54.93(7) . . ?
C13 Sc1 C12 32.48(7) . . ?
C10 Sc1 C12 53.28(7) . . ?
O2 Sc1 C11 127.75(7) . . ?
C1 Sc1 C11 139.64(8) . . ?
O1 Sc1 C11 95.12(7) . . ?
N1 Sc1 C11 94.59(7) . . ?
N2 Sc1 C11 54.69(7) . . ?
C13 Sc1 C11 53.54(8) . . ?
C10 Sc1 C11 32.08(7) . . ?
C12 Sc1 C11 32.17(7) . . ?
O2 Sc1 C2 80.96(7) . . ?
C1 Sc1 C2 33.66(7) . . ?
O1 Sc1 C2 92.03(7) . . ?
N1 Sc1 C2 57.39(7) . . ?
N2 Sc1 C2 140.81(7) . . ?
C13 Sc1 C2 122.10(7) . . ?
C10 Sc1 C2 173.72(8) . . ?
C12 Sc1 C2 126.21(7) . . ?
C11 Sc1 C2 151.08(8) . . ?
O2 Sc1 C3 101.51(7) . . ?
C1 Sc1 C3 59.11(8) . . ?
O1 Sc1 C3 78.83(7) . . ?
N1 Sc1 C3 31.94(7) . . ?
N2 Sc1 C3 160.99(7) . . ?
C13 Sc1 C3 128.55(7) . . ?
C10 Sc1 C3 155.57(8) . . ?
C12 Sc1 C3 113.33(8) . . ?
C11 Sc1 C3 125.08(8) . . ?
C2 Sc1 C3 30.07(7) . . ?
C25 O1 C23 113.59(19) . . ?
C25 O1 Sc1 134.21(16) . . ?
C23 O1 Sc1 111.84(13) . . ?
C22 O2 C24 113.02(19) . . ?
C22 O2 Sc1 121.73(15) . . ?
C24 O2 Sc1 125.10(15) . . ?
C3 N1 C9 114.6(2) . . ?
C3 N1 C8 110.74(19) . . ?
C9 N1 C8 107.1(2) . . ?
C3 N1 Sc1 88.69(13) . . ?
C9 N1 Sc1 113.18(15) . . ?
C8 N1 Sc1 121.83(15) . . ?
C10 N2 C13 106.67(19) . . ?
C10 N2 Sc1 77.47(12) . . ?
C13 N2 Sc1 76.19(12) . . ?
C38 B1 C44 101.35(17) . . ?
C38 B1 C26 115.92(19) . . ?
C44 B1 C26 111.93(18) . . ?
C38 B1 C32 113.45(18) . . ?
C44 B1 C32 114.51(18) . . ?
C26 B1 C32 100.32(17) . . ?
C2 C1 Sc1 89.25(13) . . ?
C7 C2 C3 116.3(2) . . ?
C7 C2 C1 122.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 Sc1 133.59(18) . . ?
C3 C2 Sc1 78.80(13) . . ?
C1 C2 Sc1 57.09(11) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 N1 122.8(2) . . ?
C2 C3 N1 115.8(2) . . ?
C4 C3 Sc1 139.53(18) . . ?
C2 C3 Sc1 71.13(13) . . ?
N1 C3 Sc1 59.38(11) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 119.7(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 C2 122.2(3) . . ?
N2 C10 C11 109.7(2) . . ?
N2 C10 C14 120.9(2) . . ?
C11 C10 C14 128.1(2) . . ?
N2 C10 Sc1 69.57(12) . . ?
C11 C10 Sc1 76.30(13) . . ?
C14 C10 Sc1 130.59(16) . . ?
C10 C11 C12 107.0(2) . . ?
C10 C11 Sc1 71.63(13) . . ?
C12 C11 Sc1 73.22(13) . . ?
C13 C12 C11 107.2(2) . . ?
C13 C12 Sc1 71.02(12) . . ?
C11 C12 Sc1 74.61(13) . . ?
N2 C13 C12 109.24(19) . . ?
N2 C13 C18 120.6(2) . . ?
C12 C13 C18 128.4(2) . . ?
N2 C13 Sc1 70.55(11) . . ?
C12 C13 Sc1 76.50(13) . . ?
C18 C13 Sc1 130.58(15) . . ?
C15 C14 C16 109.2(3) . . ?
C15 C14 C17 110.1(3) . . ?
C16 C14 C17 106.8(3) . . ?
C15 C14 C10 112.9(2) . . ?
C16 C14 C10 107.3(2) . . ?
C17 C14 C10 110.4(3) . . ?
C13 C18 C21 112.4(2) . . ?
C13 C18 C20 112.0(2) . . ?
C21 C18 C20 110.4(2) . . ?
C13 C18 C19 105.0(2) . . ?
C21 C18 C19 109.0(2) . . ?
C20 C18 C19 107.8(2) . . ?
O2 C22 C23 106.9(2) . . ?
O1 C23 C22 108.0(2) . . ?
C27 C26 C31 113.2(2) . . ?
C27 C26 B1 127.3(2) . . ?
C31 C26 B1 119.0(2) . . ?
F1 C27 C26 121.0(2) . . ?
F1 C27 C28 115.1(2) . . ?
C26 C27 C28 124.0(3) . . ?
F2 C28 C29 120.2(2) . . ?
F2 C28 C27 120.1(3) . . ?
C29 C28 C27 119.7(2) . . ?
F3 C29 C30 120.6(3) . . ?
F3 C29 C28 120.3(3) . . ?
C30 C29 C28 119.1(2) . . ?
F4 C30 C29 119.9(2) . . ?
F4 C30 C31 120.6(3) . . ?
C29 C30 C31 119.5(3) . . ?
F5 C31 C30 115.8(2) . . ?
F5 C31 C26 119.7(2) . . ?
C30 C31 C26 124.5(2) . . ?
C37 C32 C33 112.8(2) . . ?
C37 C32 B1 127.45(19) . . ?
C33 C32 B1 119.16(19) . . ?
F6 C33 C34 115.9(2) . . ?
F6 C33 C32 119.14(19) . . ?
C34 C33 C32 125.0(2) . . ?
F7 C34 C33 120.8(2) . . ?
F7 C34 C35 119.8(2) . . ?
C33 C34 C35 119.3(2) . . ?
F8 C35 C36 120.9(2) . . ?
F8 C35 C34 120.6(2) . . ?
C36 C35 C34 118.5(2) . . ?
F9 C36 C35 119.5(2) . . ?
F9 C36 C37 119.7(2) . . ?
C35 C36 C37 120.8(2) . . ?
F10 C37 C36 115.1(2) . . ?
F10 C37 C32 121.15(19) . . ?
C36 C37 C32 123.7(2) . . ?
C43 C38 C39 112.5(2) . . ?
C43 C38 B1 126.30(19) . . ?
C39 C38 B1 120.5(2) . . ?
F11 C39 C40 115.9(2) . . ?
F11 C39 C38 119.1(2) . . ?
C40 C39 C38 124.9(2) . . ?
F12 C40 C41 119.5(2) . . ?
F12 C40 C39 120.5(2) . . ?
C41 C40 C39 120.0(2) . . ?
F13 C41 C40 121.0(2) . . ?
F13 C41 C42 121.0(2) . . ?
C40 C41 C42 118.0(2) . . ?
F14 C42 C41 119.1(2) . . ?
F14 C42 C43 120.5(2) . . ?
C41 C42 C43 120.4(2) . . ?
F15 C43 C42 114.7(2) . . ?
F15 C43 C38 121.0(2) . . ?
C42 C43 C38 124.3(2) . . ?
C45 C44 C49 113.0(2) . . ?
C45 C44 B1 121.34(19) . . ?
C49 C44 B1 125.2(2) . . ?
F16 C45 C46 115.8(2) . . ?
F16 C45 C44 119.37(19) . . ?
C46 C45 C44 124.8(2) . . ?
F17 C46 C45 121.3(2) . . ?
F17 C46 C47 119.4(2) . . ?
C45 C46 C47 119.2(2) . . ?
F18 C47 C48 120.7(2) . . ?
F18 C47 C46 120.5(2) . . ?
C48 C47 C46 118.7(2) . . ?
F19 C48 C47 119.8(2) . . ?
F19 C48 C49 119.7(2) . . ?
C47 C48 C49 120.5(2) . . ?
F20 C49 C48 114.7(2) . . ?
F20 C49 C44 121.7(2) . . ?
C48 C49 C44 123.6(2) . . ?
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 O2 2.2156(16) . ?
Sc1 C1 2.228(2) . ?
Sc1 O1 2.2424(16) . ?
Sc1 N1 2.3681(19) . ?
Sc1 N2 2.3823(18) . ?
Sc1 C13 2.453(2) . ?
Sc1 C10 2.482(2) . ?
Sc1 C12 2.523(2) . ?
Sc1 C11 2.541(2) . ?
Sc1 C2 2.654(2) . ?
Sc1 C3 2.751(2) . ?
F1 C27 1.355(3) . ?
F2 C28 1.350(3) . ?
F3 C29 1.342(3) . ?
F4 C30 1.345(3) . ?
F5 C31 1.349(3) . ?
F6 C33 1.353(2) . ?
F7 C34 1.353(3) . ?
F8 C35 1.341(3) . ?
F9 C36 1.355(3) . ?
F10 C37 1.351(2) . ?
F11 C39 1.353(3) . ?
F12 C40 1.353(3) . ?
F13 C41 1.334(3) . ?
F14 C42 1.347(3) . ?
F15 C43 1.352(2) . ?
F16 C45 1.357(2) . ?
F17 C46 1.349(3) . ?
F18 C47 1.340(3) . ?
F19 C48 1.346(3) . ?
F20 C49 1.351(3) . ?
O1 C25 1.433(3) . ?
O1 C23 1.460(3) . ?
O2 C22 1.436(3) . ?
O2 C24 1.447(3) . ?
N1 C3 1.456(3) . ?
N1 C9 1.479(3) . ?
N1 C8 1.492(3) . ?
N2 C10 1.383(3) . ?
N2 C13 1.386(3) . ?
B1 C38 1.647(3) . ?
B1 C44 1.651(3) . ?
B1 C26 1.652(3) . ?
B1 C32 1.657(3) . ?
C1 C2 1.471(3) . ?
C2 C7 1.402(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.378(4) . ?
C10 C11 1.389(3) . ?
C10 C14 1.527(3) . ?
C11 C12 1.403(3) . ?
C12 C13 1.393(3) . ?
C13 C18 1.516(3) . ?
C14 C15 1.486(4) . ?
C14 C16 1.505(4) . ?
C14 C17 1.511(5) . ?
C18 C21 1.526(4) . ?
C18 C20 1.533(4) . ?
C18 C19 1.551(3) . ?
C22 C23 1.491(4) . ?
C26 C27 1.377(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.374(4) . ?
C29 C30 1.356(4) . ?
C30 C31 1.378(3) . ?
C32 C37 1.388(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.360(3) . ?
C36 C37 1.380(3) . ?
C38 C43 1.390(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.374(3) . ?
C40 C41 1.371(3) . ?
C41 C42 1.373(3) . ?
C42 C43 1.377(3) . ?
C44 C45 1.386(3) . ?
C44 C49 1.389(3) . ?
C45 C46 1.373(3) . ?
C46 C47 1.379(3) . ?
C47 C48 1.353(4) . ?
C48 C49 1.383(3) . ?
