#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101647.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_4101647
loop_
_publ_author_name
'Miller, Kevin L.'
'Williams, Bryan N.'
'Benitez, Diego'
'Carver, Colin T.'
'Ogilby, Kevin R.'
'Tkatchouk, Ekaterina'
'Goddard, 3rd, William A.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Dearomatization reactions of N-heterocycles mediated by group 3
 complexes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              342
_journal_page_last               355
_journal_paper_doi               10.1021/ja908489p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C45 H65 Fe N4 O Sc Si2, C7 H8'
_chemical_formula_sum            'C52 H73 Fe N4 O Sc Si2'
_chemical_formula_weight         927.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.870(2)
_cell_angle_beta                 98.337(2)
_cell_angle_gamma                106.382(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4536(19)
_cell_length_b                   14.490(2)
_cell_length_c                   16.233(3)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.9
_cell_volume                     2512.1(7)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.966
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.853
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0581
_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)+(0.0725P)²+0.8709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                8250
_reflns_number_total             12025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908489p_si_002.cif
_cod_data_source_block           2Sc
_cod_original_cell_volume        2512.0(7)
_cod_database_code               4101647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.59123(5) 0.29493(4) 0.26378(3) 0.01307(13) Uani 1 1 d . . .
Fe1 Fe 0.46130(4) 0.22132(3) 0.42332(3) 0.01361(11) Uani 1 1 d . . .
Si1 Si 0.35044(8) 0.39190(6) 0.21179(5) 0.01625(18) Uani 1 1 d . . .
Si2 Si 0.75779(7) 0.12751(6) 0.28773(5) 0.01545(18) Uani 1 1 d . . .
N1 N 0.6640(2) 0.33251(18) 0.15444(15) 0.0189(5) Uani 1 1 d . . .
N2 N 0.4821(2) 0.17294(17) 0.15169(15) 0.0166(5) Uani 1 1 d . . .
N3 N 0.4443(2) 0.34910(17) 0.28008(14) 0.0139(5) Uani 1 1 d . . .
N4 N 0.6763(2) 0.20416(17) 0.32196(15) 0.0153(5) Uani 1 1 d . . .
O1 O 0.73203(18) 0.42711(14) 0.33965(13) 0.0175(4) Uani 1 1 d . . .
C1 C 0.6250(3) 0.2662(2) 0.0776(2) 0.0244(7) Uani 1 1 d . . .
C2 C 0.6808(4) 0.2752(3) 0.0104(2) 0.0463(12) Uani 1 1 d . . .
H2A H 0.6475 0.2253 -0.0387 0.056 Uiso 1 1 calc R . .
C3 C 0.7920(4) 0.3589(3) 0.0078(2) 0.0383(9) Uani 1 1 d . . .
H3A H 0.7753 0.3874 -0.0438 0.046 Uiso 1 1 calc R . .
C4 C 0.8136(4) 0.4350(3) 0.0862(2) 0.0395(10) Uani 1 1 d . . .
H4A H 0.8720 0.4975 0.0901 0.047 Uiso 1 1 calc R . .
C5 C 0.7545(3) 0.4187(2) 0.1504(2) 0.0238(7) Uani 1 1 d . . .
H5A H 0.7762 0.4706 0.1979 0.029 Uiso 1 1 calc R . .
C6 C 0.5166(3) 0.1811(2) 0.07614(19) 0.0200(6) Uani 1 1 d . . .
C7 C 0.4518(3) 0.1126(2) 0.0031(2) 0.0247(7) Uani 1 1 d . . .
H7A H 0.4742 0.1205 -0.0502 0.030 Uiso 1 1 calc R . .
C8 C 0.3545(3) 0.0331(2) 0.0091(2) 0.0250(7) Uani 1 1 d . . .
H8A H 0.3102 -0.0143 -0.0401 0.030 Uiso 1 1 calc R . .
C9 C 0.3223(3) 0.0229(2) 0.0863(2) 0.0220(7) Uani 1 1 d . . .
H9A H 0.2571 -0.0320 0.0918 0.026 Uiso 1 1 calc R . .
C10 C 0.3870(3) 0.0945(2) 0.1557(2) 0.0206(6) Uani 1 1 d . . .
H10A H 0.3636 0.0884 0.2090 0.025 Uiso 1 1 calc R . .
C11 C 0.9050(4) 0.3245(3) 0.0062(3) 0.0414(10) Uani 1 1 d . . .
H11A H 0.9214 0.2992 0.0589 0.050 Uiso 1 1 calc R . .
H11B H 0.9769 0.3824 0.0079 0.050 Uiso 1 1 calc R . .
C12 C 0.9007(3) 0.2456(3) -0.0689(2) 0.0312(8) Uani 1 1 d . . .
C13 C 0.9690(3) 0.1826(3) -0.0557(2) 0.0290(8) Uani 1 1 d . . .
H13A H 1.0152 0.1889 -0.0006 0.035 Uiso 1 1 calc R . .
C14 C 0.9729(3) 0.1102(3) -0.1198(2) 0.0249(7) Uani 1 1 d . . .
C15 C 0.9032(3) 0.0990(2) -0.1998(2) 0.0252(7) Uani 1 1 d . . .
H15A H 0.9041 0.0490 -0.2439 0.030 Uiso 1 1 calc R . .
C16 C 0.8314(3) 0.1610(3) -0.2164(2) 0.0286(8) Uani 1 1 d . . .
C17 C 0.8324(3) 0.2339(2) -0.1495(3) 0.0328(8) Uani 1 1 d . . .
H17A H 0.7846 0.2766 -0.1598 0.039 Uiso 1 1 calc R . .
C18 C 1.0513(4) 0.0442(3) -0.1022(3) 0.0439(10) Uani 1 1 d . . .
H18A H 1.0943 0.0628 -0.0428 0.066 Uiso 1 1 calc R . .
H18B H 1.1125 0.0510 -0.1392 0.066 Uiso 1 1 calc R . .
H18C H 0.9980 -0.0240 -0.1132 0.066 Uiso 1 1 calc R . .
C19 C 0.7566(4) 0.1510(4) -0.3028(3) 0.0526(12) Uani 1 1 d . . .
H19A H 0.7131 0.2004 -0.3018 0.079 Uiso 1 1 calc R . .
H19B H 0.6959 0.0855 -0.3194 0.079 Uiso 1 1 calc R . .
H19C H 0.8118 0.1605 -0.3438 0.079 Uiso 1 1 calc R . .
C20 C 0.7179(3) 0.5234(2) 0.36796(19) 0.0191(6) Uani 1 1 d . . .
H20A H 0.6419 0.5167 0.3919 0.023 Uiso 1 1 calc R . .
H20B H 0.7142 0.5594 0.3205 0.023 Uiso 1 1 calc R . .
C21 C 0.8321(3) 0.5746(2) 0.4347(2) 0.0247(7) Uani 1 1 d . . .
H21A H 0.8232 0.5537 0.4896 0.030 Uiso 1 1 calc R . .
H21B H 0.8511 0.6466 0.4427 0.030 Uiso 1 1 calc R . .
C22 C 0.9307(3) 0.5411(2) 0.3973(2) 0.0254(7) Uani 1 1 d . . .
H22A H 0.9575 0.5776 0.3525 0.030 Uiso 1 1 calc R . .
H22B H 1.0040 0.5491 0.4415 0.030 Uiso 1 1 calc R . .
C23 C 0.8632(3) 0.4337(2) 0.3607(2) 0.0224(7) Uani 1 1 d . . .
H23A H 0.8930 0.4121 0.3094 0.027 Uiso 1 1 calc R . .
H23B H 0.8762 0.3925 0.4029 0.027 Uiso 1 1 calc R . .
C24 C 0.3988(3) 0.3117(2) 0.34865(18) 0.0131(6) Uani 1 1 d . . .
C25 C 0.3025(3) 0.2219(2) 0.34553(19) 0.0180(6) Uani 1 1 d . . .
H25A H 0.2574 0.1724 0.2932 0.022 Uiso 1 1 calc R . .
C26 C 0.2824(3) 0.2147(2) 0.42936(19) 0.0185(6) Uani 1 1 d . . .
H26A H 0.2197 0.1604 0.4458 0.022 Uiso 1 1 calc R . .
C27 C 0.3669(3) 0.2988(2) 0.48543(19) 0.0180(6) Uani 1 1 d . . .
H27A H 0.3738 0.3141 0.5483 0.022 Uiso 1 1 calc R . .
C28 C 0.4394(3) 0.3574(2) 0.43660(18) 0.0160(6) Uani 1 1 d . . .
H28A H 0.5070 0.4206 0.4596 0.019 Uiso 1 1 calc R . .
C29 C 0.6139(3) 0.1821(2) 0.38833(18) 0.0147(6) Uani 1 1 d . . .
C30 C 0.5095(3) 0.0979(2) 0.3869(2) 0.0197(6) Uani 1 1 d . . .
H30A H 0.4655 0.0456 0.3362 0.024 Uiso 1 1 calc R . .
C31 C 0.4795(3) 0.1007(2) 0.4687(2) 0.0244(7) Uani 1 1 d . . .
H31A H 0.4126 0.0503 0.4859 0.029 Uiso 1 1 calc R . .
C32 C 0.5616(3) 0.1876(2) 0.5220(2) 0.0232(7) Uani 1 1 d . . .
H32A H 0.5628 0.2091 0.5834 0.028 Uiso 1 1 calc R . .
C33 C 0.6429(3) 0.2389(2) 0.47272(18) 0.0187(6) Uani 1 1 d . . .
H33A H 0.7097 0.3030 0.4937 0.022 Uiso 1 1 calc R . .
C34 C 0.2202(3) 0.2890(2) 0.1410(2) 0.0258(7) Uani 1 1 d . . .
H34A H 0.2546 0.2436 0.1096 0.039 Uiso 1 1 calc R . .
H34B H 0.1723 0.3158 0.1009 0.039 Uiso 1 1 calc R . .
H34C H 0.1658 0.2541 0.1756 0.039 Uiso 1 1 calc R . .
C35 C 0.4484(3) 0.4601(2) 0.1438(2) 0.0257(7) Uani 1 1 d . . .
H35A H 0.4865 0.4167 0.1135 0.039 Uiso 1 1 calc R . .
H35B H 0.5135 0.5165 0.1794 0.039 Uiso 1 1 calc R . .
H35C H 0.3966 0.4829 0.1027 0.039 Uiso 1 1 calc R . .
C36 C 0.2769(3) 0.4772(2) 0.27065(19) 0.0210(7) Uani 1 1 d . . .
C37 C 0.1787(3) 0.4226(3) 0.3163(2) 0.0290(8) Uani 1 1 d . . .
H37A H 0.1435 0.4690 0.3455 0.044 Uiso 1 1 calc R . .
H37B H 0.2171 0.3914 0.3578 0.044 Uiso 1 1 calc R . .
H37C H 0.1128 0.3724 0.2749 0.044 Uiso 1 1 calc R . .
C38 C 0.2151(4) 0.5271(3) 0.2073(2) 0.0377(9) Uani 1 1 d . . .
H38A H 0.1771 0.5708 0.2375 0.057 Uiso 1 1 calc R . .
H38B H 0.1510 0.4772 0.1645 0.057 Uiso 1 1 calc R . .
H38C H 0.2777 0.5653 0.1796 0.057 Uiso 1 1 calc R . .
C39 C 0.3768(3) 0.5573(2) 0.3361(2) 0.0274(7) Uani 1 1 d . . .
H39A H 0.3383 0.6006 0.3661 0.041 Uiso 1 1 calc R . .
H39B H 0.4379 0.5953 0.3073 0.041 Uiso 1 1 calc R . .
H39C H 0.4182 0.5270 0.3769 0.041 Uiso 1 1 calc R . .
C40 C 0.6516(3) 0.0042(2) 0.2288(2) 0.0204(6) Uani 1 1 d . . .
H40A H 0.5947 0.0131 0.1815 0.031 Uiso 1 1 calc R . .
H40B H 0.6038 -0.0293 0.2674 0.031 Uiso 1 1 calc R . .
H40C H 0.7011 -0.0353 0.2070 0.031 Uiso 1 1 calc R . .
C41 C 0.8508(3) 0.1859(2) 0.2123(2) 0.0259(7) Uani 1 1 d . . .
H41A H 0.7951 0.1968 0.1653 0.039 Uiso 1 1 calc R . .
H41B H 0.8957 0.1427 0.1900 0.039 Uiso 1 1 calc R . .
H41C H 0.9102 0.2487 0.2420 0.039 Uiso 1 1 calc R . .
C42 C 0.8668(3) 0.1064(2) 0.3792(2) 0.0196(6) Uani 1 1 d . . .
C43 C 0.7949(3) 0.0445(2) 0.4365(2) 0.0218(7) Uani 1 1 d . . .
H43A H 0.8538 0.0354 0.4825 0.033 Uiso 1 1 calc R . .
H43B H 0.7442 -0.0195 0.4030 0.033 Uiso 1 1 calc R . .
H43C H 0.7412 0.0784 0.4606 0.033 Uiso 1 1 calc R . .
C44 C 0.9507(3) 0.0515(2) 0.3430(2) 0.0261(7) Uani 1 1 d . . .
H44A H 1.0067 0.0405 0.3897 0.039 Uiso 1 1 calc R . .
H44B H 0.9996 0.0907 0.3080 0.039 Uiso 1 1 calc R . .
H44C H 0.8994 -0.0117 0.3082 0.039 Uiso 1 1 calc R . .
C45 C 0.9493(3) 0.2051(2) 0.4340(2) 0.0266(7) Uani 1 1 d . . .
H45A H 1.0046 0.1933 0.4806 0.040 Uiso 1 1 calc R . .
H45B H 0.8969 0.2410 0.4572 0.040 Uiso 1 1 calc R . .
H45C H 0.9989 0.2439 0.3991 0.040 Uiso 1 1 calc R . .
C100 C 0.7165(4) 0.7052(3) 0.1680(2) 0.0391(10) Uani 1 1 d . . .
C101 C 0.6331(4) 0.7326(3) 0.2121(2) 0.0376(9) Uani 1 1 d . . .
H10B H 0.5513 0.7239 0.1833 0.045 Uiso 1 1 calc R . .
C102 C 0.6679(4) 0.7727(3) 0.2982(2) 0.0360(9) Uani 1 1 d . . .
H10C H 0.6098 0.7910 0.3279 0.043 Uiso 1 1 calc R . .
C103 C 0.7868(4) 0.7859(2) 0.3406(2) 0.0338(9) Uani 1 1 d . . .
H10D H 0.8109 0.8144 0.3992 0.041 Uiso 1 1 calc R . .
C104 C 0.8700(4) 0.7576(3) 0.2981(2) 0.0382(9) Uani 1 1 d . . .
H10E H 0.9513 0.7657 0.3274 0.046 Uiso 1 1 calc R . .
C105 C 0.8352(4) 0.7172(3) 0.2121(2) 0.0389(9) Uani 1 1 d . . .
H10F H 0.8930 0.6976 0.1830 0.047 Uiso 1 1 calc R . .
C106 C 0.6784(5) 0.6627(3) 0.0741(3) 0.0557(13) Uani 1 1 d . . .
H10G H 0.7482 0.6473 0.0534 0.084 Uiso 1 1 calc R . .
H10H H 0.6545 0.7105 0.0437 0.084 Uiso 1 1 calc R . .
H10I H 0.6080 0.6028 0.0646 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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'
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
N3 Sc1 N4 135.86(9) . . ?
N3 Sc1 N1 111.93(10) . . ?
N4 Sc1 N1 112.00(10) . . ?
N3 Sc1 O1 93.71(8) . . ?
N4 Sc1 O1 91.67(9) . . ?
N1 Sc1 O1 88.26(9) . . ?
N3 Sc1 N2 95.60(9) . . ?
N4 Sc1 N2 93.13(9) . . ?
N1 Sc1 N2 72.89(9) . . ?
O1 Sc1 N2 160.99(9) . . ?
N3 Sc1 C29 106.89(9) . . ?
N4 Sc1 C29 28.99(8) . . ?
N1 Sc1 C29 140.92(9) . . ?
O1 Sc1 C29 93.66(8) . . ?
N2 Sc1 C29 99.42(9) . . ?
N3 Sc1 C24 28.78(8) . . ?
N4 Sc1 C24 107.08(9) . . ?
N1 Sc1 C24 140.55(9) . . ?
O1 Sc1 C24 95.98(8) . . ?
N2 Sc1 C24 100.15(9) . . ?
C29 Sc1 C24 78.11(8) . . ?
N3 Sc1 Fe1 67.70(7) . . ?
N4 Sc1 Fe1 68.17(7) . . ?
N1 Sc1 Fe1 175.42(7) . . ?
O1 Sc1 Fe1 96.32(6) . . ?
N2 Sc1 Fe1 102.54(7) . . ?
C29 Sc1 Fe1 39.19(6) . . ?
C24 Sc1 Fe1 38.92(6) . . ?
C32 Fe1 C27 100.96(12) . . ?
C32 Fe1 C31 40.85(13) . . ?
C27 Fe1 C31 116.20(12) . . ?
C32 Fe1 C26 117.52(12) . . ?
C27 Fe1 C26 40.88(12) . . ?
C31 Fe1 C26 103.07(12) . . ?
C32 Fe1 C28 118.44(13) . . ?
C27 Fe1 C28 40.76(11) . . ?
C31 Fe1 C28 152.85(12) . . ?
C26 Fe1 C28 68.60(12) . . ?
C32 Fe1 C33 41.06(12) . . ?
C27 Fe1 C33 119.84(12) . . ?
C31 Fe1 C33 68.81(13) . . ?
C26 Fe1 C33 154.96(12) . . ?
C28 Fe1 C33 107.31(12) . . ?
C32 Fe1 C30 68.32(13) . . ?
C27 Fe1 C30 154.11(12) . . ?
C31 Fe1 C30 40.54(12) . . ?
C26 Fe1 C30 121.71(12) . . ?
C28 Fe1 C30 165.00(12) . . ?
C33 Fe1 C30 68.23(12) . . ?
C32 Fe1 C25 156.02(13) . . ?
C27 Fe1 C25 68.42(12) . . ?
C31 Fe1 C25 123.04(13) . . ?
C26 Fe1 C25 40.66(11) . . ?
C28 Fe1 C25 68.21(12) . . ?
C33 Fe1 C25 162.78(12) . . ?
C30 Fe1 C25 111.54(12) . . ?
C32 Fe1 C24 157.11(13) . . ?
C27 Fe1 C24 68.46(11) . . ?
C31 Fe1 C24 161.99(13) . . ?
C26 Fe1 C24 68.44(11) . . ?
C28 Fe1 C24 40.60(11) . . ?
C33 Fe1 C24 125.49(12) . . ?
C30 Fe1 C24 129.47(12) . . ?
C25 Fe1 C24 40.45(11) . . ?
C32 Fe1 C29 68.42(12) . . ?
C27 Fe1 C29 158.85(12) . . ?
C31 Fe1 C29 68.40(12) . . ?
C26 Fe1 C29 160.22(12) . . ?
C28 Fe1 C29 127.02(12) . . ?
C33 Fe1 C29 40.42(11) . . ?
C30 Fe1 C29 40.50(11) . . ?
C25 Fe1 C29 128.15(12) . . ?
C24 Fe1 C29 114.09(11) . . ?
C32 Fe1 Sc1 120.47(9) . . ?
C27 Fe1 Sc1 121.61(9) . . ?
C31 Fe1 Sc1 122.11(9) . . ?
C26 Fe1 Sc1 121.95(9) . . ?
C28 Fe1 Sc1 81.99(8) . . ?
C33 Fe1 Sc1 80.37(8) . . ?
C30 Fe1 Sc1 83.12(9) . . ?
C25 Fe1 Sc1 82.51(8) . . ?
C24 Fe1 Sc1 57.27(8) . . ?
C29 Fe1 Sc1 56.82(8) . . ?
N3 Si1 C35 107.79(14) . . ?
N3 Si1 C34 111.90(14) . . ?
C35 Si1 C34 108.43(15) . . ?
N3 Si1 C36 112.35(13) . . ?
C35 Si1 C36 109.11(15) . . ?
C34 Si1 C36 107.18(15) . . ?
N4 Si2 C41 107.59(13) . . ?
N4 Si2 C40 112.00(13) . . ?
C41 Si2 C40 107.57(15) . . ?
N4 Si2 C42 112.34(13) . . ?
C41 Si2 C42 109.31(15) . . ?
C40 Si2 C42 107.90(14) . . ?
C1 N1 C5 112.8(3) . . ?
C1 N1 Sc1 120.3(2) . . ?
C5 N1 Sc1 126.80(19) . . ?
C10 N2 C6 118.5(2) . . ?
C10 N2 Sc1 124.9(2) . . ?
C6 N2 Sc1 116.57(19) . . ?
C24 N3 Si1 118.80(19) . . ?
C24 N3 Sc1 105.74(17) . . ?
Si1 N3 Sc1 131.87(13) . . ?
C29 N4 Si2 117.5(2) . . ?
C29 N4 Sc1 104.71(17) . . ?
Si2 N4 Sc1 133.67(14) . . ?
C23 O1 C20 109.0(2) . . ?
C23 O1 Sc1 122.31(16) . . ?
C20 O1 Sc1 128.24(17) . . ?
C2 C1 N1 124.5(3) . . ?
C2 C1 C6 121.5(3) . . ?
N1 C1 C6 114.0(3) . . ?
C1 C2 C3 124.4(3) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 C11 110.5(3) . . ?
C4 C3 C11 109.9(3) . . ?
C5 C4 C3 123.1(3) . . ?
C4 C5 N1 126.2(3) . . ?
N2 C6 C7 120.8(3) . . ?
N2 C6 C1 115.4(3) . . ?
C7 C6 C1 123.9(3) . . ?
C8 C7 C6 119.4(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 118.2(3) . . ?
N2 C10 C9 123.2(3) . . ?
C3 C11 C12 117.9(3) . . ?
C13 C12 C17 117.7(3) . . ?
C13 C12 C11 118.3(3) . . ?
C17 C12 C11 124.0(3) . . ?
C12 C13 C14 122.6(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C18 120.7(3) . . ?
C13 C14 C18 120.4(3) . . ?
C14 C15 C16 120.7(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C19 120.5(4) . . ?
C15 C16 C19 121.5(3) . . ?
C12 C17 C16 122.1(3) . . ?
O1 C20 C21 103.8(2) . . ?
C20 C21 C22 101.9(2) . . ?
C23 C22 C21 102.3(2) . . ?
O1 C23 C22 105.3(2) . . ?
N3 C24 C28 126.2(3) . . ?
N3 C24 C25 127.5(3) . . ?
C28 C24 C25 106.3(2) . . ?
N3 C24 Fe1 129.29(19) . . ?
C28 C24 Fe1 67.63(16) . . ?
C25 C24 Fe1 68.35(16) . . ?
N3 C24 Sc1 45.48(13) . . ?
C28 C24 Sc1 114.47(18) . . ?
C25 C24 Sc1 115.86(18) . . ?
Fe1 C24 Sc1 83.81(9) . . ?
C26 C25 C24 108.8(3) . . ?
C26 C25 Fe1 68.93(17) . . ?
C24 C25 Fe1 71.21(16) . . ?
C27 C26 C25 107.8(3) . . ?
C27 C26 Fe1 69.30(16) . . ?
C25 C26 Fe1 70.41(16) . . ?
C28 C27 C26 108.1(3) . . ?
C28 C27 Fe1 69.98(16) . . ?
C26 C27 Fe1 69.83(16) . . ?
C27 C28 C24 108.9(3) . . ?
C27 C28 Fe1 69.26(16) . . ?
C24 C28 Fe1 71.77(16) . . ?
N4 C29 C33 126.6(3) . . ?
N4 C29 C30 127.5(3) . . ?
C33 C29 C30 106.0(3) . . ?
N4 C29 Fe1 130.2(2) . . ?
C33 C29 Fe1 67.44(16) . . ?
C30 C29 Fe1 67.57(16) . . ?
N4 C29 Sc1 46.29(13) . . ?
C33 C29 Sc1 112.44(19) . . ?
C30 C29 Sc1 117.5(2) . . ?
Fe1 C29 Sc1 83.99(9) . . ?
C31 C30 C29 109.3(3) . . ?
C31 C30 Fe1 69.18(17) . . ?
C29 C30 Fe1 71.93(16) . . ?
C30 C31 C32 107.8(3) . . ?
C30 C31 Fe1 70.28(17) . . ?
C32 C31 Fe1 69.24(17) . . ?
C31 C32 C33 108.2(3) . . ?
C31 C32 Fe1 69.90(18) . . ?
C33 C32 Fe1 70.17(17) . . ?
C32 C33 C29 108.6(3) . . ?
C32 C33 Fe1 68.77(17) . . ?
C29 C33 Fe1 72.14(17) . . ?
C37 C36 C39 108.5(3) . . ?
C37 C36 C38 108.5(3) . . ?
C39 C36 C38 108.0(3) . . ?
C37 C36 Si1 112.2(2) . . ?
C39 C36 Si1 110.0(2) . . ?
C38 C36 Si1 109.5(2) . . ?
C44 C42 C45 108.7(2) . . ?
C44 C42 C43 108.1(3) . . ?
C45 C42 C43 108.5(3) . . ?
C44 C42 Si2 109.3(2) . . ?
C45 C42 Si2 110.3(2) . . ?
C43 C42 Si2 112.0(2) . . ?
C101 C100 C105 118.5(4) . . ?
C101 C100 C106 120.4(4) . . ?
C105 C100 C106 121.1(4) . . ?
C100 C101 C102 120.7(4) . . ?
C103 C102 C101 120.1(4) . . ?
C104 C103 C102 120.0(4) . . ?
C103 C104 C105 120.0(4) . . ?
C104 C105 C100 120.8(4) . . ?
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 N3 2.083(2) . ?
Sc1 N4 2.090(3) . ?
Sc1 N1 2.140(3) . ?
Sc1 O1 2.196(2) . ?
Sc1 N2 2.283(2) . ?
Sc1 C29 2.796(3) . ?
Sc1 C24 2.811(3) . ?
Sc1 Fe1 3.3224(8) . ?
Fe1 C32 2.030(3) . ?
Fe1 C27 2.034(3) . ?
Fe1 C31 2.038(3) . ?
Fe1 C26 2.041(3) . ?
Fe1 C28 2.044(3) . ?
Fe1 C33 2.048(3) . ?
Fe1 C30 2.053(3) . ?
Fe1 C25 2.061(3) . ?
Fe1 C24 2.099(3) . ?
Fe1 C29 2.111(3) . ?
Si1 N3 1.728(2) . ?
Si1 C35 1.867(3) . ?
Si1 C34 1.884(3) . ?
Si1 C36 1.910(3) . ?
Si2 N4 1.726(2) . ?
Si2 C41 1.872(3) . ?
Si2 C40 1.885(3) . ?
Si2 C42 1.913(3) . ?
N1 C1 1.395(4) . ?
N1 C5 1.397(4) . ?
N2 C10 1.351(4) . ?
N2 C6 1.352(4) . ?
N3 C24 1.406(4) . ?
N4 C29 1.401(4) . ?
O1 C23 1.464(3) . ?
O1 C20 1.468(3) . ?
C1 C2 1.346(4) . ?
C1 C6 1.477(4) . ?
C2 C3 1.501(5) . ?
C3 C4 1.506(5) . ?
C3 C11 1.515(5) . ?
C4 C5 1.335(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.377(4) . ?
C11 C12 1.538(5) . ?
C12 C13 1.378(5) . ?
C12 C17 1.386(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.385(5) . ?
C14 C18 1.513(5) . ?
C15 C16 1.405(5) . ?
C16 C17 1.403(5) . ?
C16 C19 1.500(5) . ?
C20 C21 1.502(4) . ?
C21 C22 1.519(4) . ?
C22 C23 1.519(4) . ?
C24 C28 1.438(4) . ?
C24 C25 1.439(4) . ?
C25 C26 1.425(4) . ?
C26 C27 1.423(4) . ?
C27 C28 1.420(4) . ?
C29 C33 1.438(4) . ?
C29 C30 1.442(4) . ?
C30 C31 1.418(4) . ?
C31 C32 1.420(5) . ?
C32 C33 1.430(4) . ?
C36 C37 1.530(5) . ?
C36 C39 1.532(4) . ?
C36 C38 1.537(4) . ?
C42 C44 1.539(4) . ?
C42 C45 1.543(4) . ?
C42 C43 1.543(4) . ?
C100 C101 1.384(5) . ?
C100 C105 1.393(6) . ?
C100 C106 1.513(5) . ?
C101 C102 1.391(5) . ?
C102 C103 1.383(6) . ?
C103 C104 1.373(5) . ?
C104 C105 1.391(5) . ?
