#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:02:32 +0100 (Sat 06 de Jan de 2024) $
#$Revision: 288856 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/28/7062873.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_7062873
loop_
_publ_author_name
'Li, Min'
'Zhong, Yi'
'Luo, Yunjie'
'Deng, Meng'
_publ_section_title
;
 Synthesis, characterization and ε-caprolactone polymerization properties
 of ferrocenyl modified half-sandwich rare-earth metal complexes
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22299
_journal_page_last               22303
_journal_paper_doi               10.1039/D3NJ04245F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C18 H24 N2 Sc, C19 H21 Fe'
_chemical_formula_sum            'C37 H45 Fe N2 Sc'
_chemical_formula_weight         618.56
_chemical_name_common
'The ferrocenyl functionalized half-sandwich scandium bis(o-dimethylaminobenzyl'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-03-04 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.165(4)
_cell_length_b                   11.193(2)
_cell_length_c                   18.183(4)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3514.2(14)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1734
_diffrn_reflns_av_unetI/netI     0.1634
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25952
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.867
_diffrn_reflns_theta_max         24.867
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexane'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2650
_reflns_number_total             6073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04245f2.cif
_cod_data_source_block           shx97
_cod_depositor_comments          'Adding full bibliography for 7062873.cif.'
_cod_original_cell_volume        3514.1(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062873
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.88024(7) 0.50239(8) 0.23804(7) 0.0619(4) Uani 1 1 d . . . . .
Sc1 Sc 0.80929(8) 0.20666(10) -0.02249(8) 0.0511(4) Uani 1 1 d . . . . .
N1 N 0.7148(3) 0.2168(5) -0.1524(4) 0.0602(17) Uani 1 1 d . . . . .
N2 N 0.8297(3) 0.0329(4) 0.0671(4) 0.0542(16) Uani 1 1 d . . . . .
C1 C 0.8341(5) 0.6684(6) 0.2124(6) 0.077(3) Uani 1 1 d . . . . .
H1B H 0.780454 0.686380 0.182195 0.093 Uiso 1 1 calc R U . . .
C2 C 0.8616(8) 0.6530(8) 0.2917(7) 0.100(4) Uani 1 1 d . . . . .
H2A H 0.830864 0.658674 0.327356 0.120 Uiso 1 1 calc R U . . .
C3 C 0.9400(8) 0.6283(9) 0.3120(6) 0.120(4) Uani 1 1 d . . . . .
H3A H 0.975280 0.615132 0.364389 0.144 Uiso 1 1 calc R U . . .
C4 C 0.9600(7) 0.6306(8) 0.2421(8) 0.102(4) Uani 1 1 d . . . . .
H4A H 1.011943 0.616913 0.238087 0.123 Uiso 1 1 calc R U . . .
C5 C 0.8957(6) 0.6534(6) 0.1823(6) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.892841 0.659481 0.127739 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7979(5) 0.3773(5) 0.1857(5) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.745701 0.393527 0.150722 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8198(7) 0.3693(7) 0.2669(6) 0.085(3) Uani 1 1 d . . . . .
H7A H 0.784872 0.378178 0.298229 0.102 Uiso 1 1 calc R U . . .
C8 C 0.8988(7) 0.3433(7) 0.2955(6) 0.094(3) Uani 1 1 d . . . . .
H8A H 0.928888 0.331022 0.349873 0.112 Uiso 1 1 calc R U . . .
C9 C 0.9273(5) 0.3396(6) 0.2326(5) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.981526 0.325576 0.236292 0.088 Uiso 1 1 calc R U . . .
C10 C 0.8672(4) 0.3587(5) 0.1633(4) 0.0508(18) Uani 1 1 d . . . . .
C11 C 0.8735(4) 0.3588(5) 0.0834(4) 0.0500(19) Uani 1 1 d . . . . .
C12 C 0.9342(4) 0.3044(5) 0.0605(4) 0.053(2) Uani 1 1 d . . . . .
C13 C 0.9258(5) 0.3377(6) -0.0158(5) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.8596(5) 0.4125(6) -0.0425(4) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.8274(4) 0.4261(6) 0.0184(4) 0.0547(19) Uani 1 1 d . . . . .
C16 C 1.0037(5) 0.2359(6) 0.1108(5) 0.075(3) Uani 1 1 d . . . . .
H16A H 1.021339 0.180922 0.079367 0.113 Uiso 1 1 calc R U . . .
H16B H 0.989273 0.192475 0.149765 0.113 Uiso 1 1 calc R U . . .
H16C H 1.044563 0.290895 0.135195 0.113 Uiso 1 1 calc R U . . .
C17 C 0.9843(5) 0.3177(6) -0.0583(5) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.957898 0.293597 -0.110520 0.126 Uiso 1 1 calc R U . . .
H17B H 1.019919 0.256233 -0.032668 0.126 Uiso 1 1 calc R U . . .
H17C H 1.012143 0.390421 -0.058657 0.126 Uiso 1 1 calc R U . . .
C18 C 0.8394(6) 0.4859(6) -0.1169(5) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.876031 0.549864 -0.110895 0.137 Uiso 1 1 calc R U . . .
H18B H 0.788266 0.518308 -0.127644 0.137 Uiso 1 1 calc R U . . .
H18C H 0.841397 0.435525 -0.159026 0.137 Uiso 1 1 calc R U . . .
C19 C 0.7576(5) 0.5031(5) 0.0155(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.748277 0.558567 -0.026716 0.112 Uiso 1 1 calc R U . . .
H19B H 0.767615 0.546358 0.063185 0.112 Uiso 1 1 calc R U . . .
H19C H 0.712993 0.453143 0.008157 0.112 Uiso 1 1 calc R U . . .
C20 C 0.8479(5) 0.0788(5) -0.1023(4) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.903153 0.064245 -0.082383 0.075 Uiso 1 1 calc R U . . .
H20B H 0.820857 0.003100 -0.106827 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8273(5) 0.1413(6) -0.1794(5) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.8758(5) 0.1397(7) -0.2286(5) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.920962 0.094439 -0.214173 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8572(7) 0.2032(8) -0.2961(5) 0.090(3) Uani 1 1 d . . . . .
H23A H 0.890116 0.201089 -0.326365 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7904(7) 0.2703(7) -0.3201(5) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.777554 0.312159 -0.366493 0.105 Uiso 1 1 calc R U . . .
C25 C 0.7426(5) 0.2741(6) -0.2734(5) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.697271 0.318861 -0.289033 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7613(5) 0.2128(6) -0.2046(4) 0.058(2) Uani 1 1 d . . . . .
C27 C 0.6630(5) 0.1113(6) -0.1682(5) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.629212 0.114653 -0.220614 0.117 Uiso 1 1 calc R U . . .
H27B H 0.632577 0.111231 -0.133439 0.117 Uiso 1 1 calc R U . . .
H27C H 0.693494 0.039744 -0.160916 0.117 Uiso 1 1 calc R U . . .
C28 C 0.6627(5) 0.3255(6) -0.1654(5) 0.086(3) Uani 1 1 d . . . . .
H28A H 0.693557 0.396578 -0.159710 0.130 Uiso 1 1 calc R U . . .
H28B H 0.635046 0.326099 -0.128223 0.130 Uiso 1 1 calc R U . . .
H28C H 0.626453 0.322765 -0.216693 0.130 Uiso 1 1 calc R U . . .
C29 C 0.7062(4) 0.1900(5) 0.0230(4) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.718825 0.221343 0.075151 0.077 Uiso 1 1 calc R U . . .
H29B H 0.661855 0.233159 -0.009963 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6893(5) 0.0570(6) 0.0217(4) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.6157(5) 0.0073(7) -0.0013(5) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.572608 0.057149 -0.015153 0.082 Uiso 1 1 calc R U . . .
C32 C 0.6054(5) -0.1164(7) -0.0040(5) 0.072(2) Uani 1 1 d . . . . .
H32A H 0.555708 -0.148358 -0.018333 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6685(6) -0.1909(7) 0.0144(5) 0.074(3) Uani 1 1 d . . . . .
H33A H 0.661007 -0.273139 0.011602 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7424(5) -0.1459(6) 0.0370(5) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.784914 -0.196784 0.049303 0.080 Uiso 1 1 calc R U . . .
C35 C 0.7525(5) -0.0210(6) 0.0413(4) 0.0528(19) Uani 1 1 d . . . . .
C36 C 0.8915(5) -0.0487(5) 0.0613(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.900204 -0.108994 0.100609 0.108 Uiso 1 1 calc R U . . .
H36B H 0.938392 -0.004274 0.068150 0.108 Uiso 1 1 calc R U . . .
H36C H 0.876177 -0.085948 0.011233 0.108 Uiso 1 1 calc R U . . .
C37 C 0.8463(5) 0.0610(6) 0.1513(4) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.846178 -0.011509 0.179389 0.106 Uiso 1 1 calc R U . . .
H37B H 0.807253 0.114074 0.157773 0.106 Uiso 1 1 calc R U . . .
H37C H 0.896132 0.098568 0.170561 0.106 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 '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
C7 Fe1 C3 124.5(4) . . ?
C7 Fe1 C4 163.0(5) . . ?
C3 Fe1 C4 41.4(4) . . ?
C7 Fe1 C9 67.7(3) . . ?
C3 Fe1 C9 120.8(5) . . ?
C4 Fe1 C9 109.3(4) . . ?
C7 Fe1 C2 107.6(4) . . ?
C3 Fe1 C2 40.0(4) . . ?
C4 Fe1 C2 67.6(4) . . ?
C9 Fe1 C2 154.9(5) . . ?
C7 Fe1 C1 121.1(4) . . ?
C3 Fe1 C1 67.2(4) . . ?
C4 Fe1 C1 66.4(4) . . ?
C9 Fe1 C1 163.8(3) . . ?
C2 Fe1 C1 39.8(4) . . ?
C7 Fe1 C5 156.2(4) . . ?
C3 Fe1 C5 67.8(4) . . ?
C4 Fe1 C5 38.9(4) . . ?
C9 Fe1 C5 126.7(3) . . ?
C2 Fe1 C5 67.6(4) . . ?
C1 Fe1 C5 40.2(3) . . ?
C7 Fe1 C8 40.3(3) . . ?
C3 Fe1 C8 107.4(5) . . ?
C4 Fe1 C8 126.7(5) . . ?
C9 Fe1 C8 40.1(3) . . ?
C2 Fe1 C8 120.3(4) . . ?
C1 Fe1 C8 155.1(3) . . ?
C5 Fe1 C8 162.6(4) . . ?
C7 Fe1 C6 40.5(3) . . ?
C3 Fe1 C6 161.6(4) . . ?
C4 Fe1 C6 155.5(4) . . ?
C9 Fe1 C6 67.8(3) . . ?
C2 Fe1 C6 125.7(4) . . ?
C1 Fe1 C6 109.1(4) . . ?
C5 Fe1 C6 121.9(4) . . ?
C8 Fe1 C6 67.9(4) . . ?
C7 Fe1 C10 68.6(3) . . ?
C3 Fe1 C10 155.3(5) . . ?
C4 Fe1 C10 120.6(3) . . ?
C9 Fe1 C10 40.0(3) . . ?
C2 Fe1 C10 163.5(5) . . ?
C1 Fe1 C10 127.2(4) . . ?
C5 Fe1 C10 108.9(3) . . ?
C8 Fe1 C10 67.9(3) . . ?
C6 Fe1 C10 41.2(2) . . ?
C29 Sc1 C20 128.7(3) . . ?
C29 Sc1 N1 86.8(2) . . ?
C20 Sc1 N1 71.4(2) . . ?
C29 Sc1 N2 70.8(2) . . ?
C20 Sc1 N2 85.1(2) . . ?
N1 Sc1 N2 125.7(2) . . ?
C29 Sc1 C14 119.8(2) . . ?
C20 Sc1 C14 106.3(2) . . ?
N1 Sc1 C14 89.7(2) . . ?
N2 Sc1 C14 144.4(3) . . ?
C29 Sc1 C13 142.6(2) . . ?
C20 Sc1 C13 88.7(2) . . ?
N1 Sc1 C13 110.0(2) . . ?
N2 Sc1 C13 117.8(2) . . ?
C14 Sc1 C13 32.4(2) . . ?
C29 Sc1 C12 120.1(3) . . ?
C20 Sc1 C12 104.6(2) . . ?
N1 Sc1 C12 141.1(2) . . ?
N2 Sc1 C12 91.4(2) . . ?
C14 Sc1 C12 53.4(2) . . ?
C13 Sc1 C12 31.8(2) . . ?
C29 Sc1 C15 91.1(2) . . ?
C20 Sc1 C15 138.2(2) . . ?
N1 Sc1 C15 102.9(2) . . ?
N2 Sc1 C15 125.5(2) . . ?
C14 Sc1 C15 32.11(19) . . ?
C13 Sc1 C15 53.3(2) . . ?
C12 Sc1 C15 53.5(2) . . ?
C29 Sc1 C11 90.9(2) . . ?
C20 Sc1 C11 137.0(3) . . ?
N1 Sc1 C11 135.3(2) . . ?
N2 Sc1 C11 95.0(2) . . ?
C14 Sc1 C11 53.6(2) . . ?
C13 Sc1 C11 53.4(2) . . ?
C12 Sc1 C11 32.49(18) . . ?
C15 Sc1 C11 32.5(2) . . ?
C26 N1 C27 108.1(5) . . ?
C26 N1 C28 112.6(5) . . ?
C27 N1 C28 106.4(6) . . ?
C26 N1 Sc1 104.6(5) . . ?
C27 N1 Sc1 111.3(4) . . ?
C28 N1 Sc1 113.9(4) . . ?
C35 N2 C36 113.3(5) . . ?
C35 N2 C37 106.5(5) . . ?
C36 N2 C37 106.7(6) . . ?
C35 N2 Sc1 100.3(4) . . ?
C36 N2 Sc1 113.4(4) . . ?
C37 N2 Sc1 116.5(4) . . ?
C2 C1 C5 108.6(10) . . ?
C2 C1 Fe1 69.9(5) . . ?
C5 C1 Fe1 70.0(4) . . ?
C2 C1 H1B 125.7 . . ?
C5 C1 H1B 125.7 . . ?
Fe1 C1 H1B 125.7 . . ?
C1 C2 C3 108.1(9) . . ?
C1 C2 Fe1 70.2(5) . . ?
C3 C2 Fe1 69.5(6) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 H2A 125.9 . . ?
Fe1 C2 H2A 125.9 . . ?
C2 C3 C4 106.6(11) . . ?
C2 C3 Fe1 70.4(6) . . ?
C4 C3 Fe1 69.6(5) . . ?
C2 C3 H3A 126.7 . . ?
C4 C3 H3A 126.7 . . ?
Fe1 C3 H3A 126.7 . . ?
C5 C4 C3 108.9(10) . . ?
C5 C4 Fe1 71.0(5) . . ?
C3 C4 Fe1 69.0(5) . . ?
C5 C4 H4A 125.5 . . ?
C3 C4 H4A 125.5 . . ?
Fe1 C4 H4A 125.5 . . ?
C4 C5 C1 107.8(9) . . ?
C4 C5 Fe1 70.2(5) . . ?
C1 C5 Fe1 69.8(4) . . ?
C4 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 126.1 . . ?
C7 C6 C10 107.3(8) . . ?
C7 C6 Fe1 68.2(5) . . ?
C10 C6 Fe1 70.0(4) . . ?
C7 C6 H6A 126.4 . . ?
C10 C6 H6A 126.4 . . ?
Fe1 C6 H6A 126.4 . . ?
C8 C7 C6 109.0(8) . . ?
C8 C7 Fe1 70.8(5) . . ?
C6 C7 Fe1 71.3(4) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
Fe1 C7 H7A 125.5 . . ?
C9 C8 C7 107.5(9) . . ?
C9 C8 Fe1 69.5(4) . . ?
C7 C8 Fe1 68.9(5) . . ?
C9 C8 H8A 126.2 . . ?
C7 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.2 . . ?
C8 C9 C10 110.4(8) . . ?
C8 C9 Fe1 70.4(4) . . ?
C10 C9 Fe1 71.6(4) . . ?
C8 C9 H9A 124.8 . . ?
C10 C9 H9A 124.8 . . ?
Fe1 C9 H9A 124.8 . . ?
C9 C10 C6 105.7(6) . . ?
C9 C10 C11 126.9(6) . . ?
C6 C10 C11 127.4(7) . . ?
C9 C10 Fe1 68.3(4) . . ?
C6 C10 Fe1 68.8(4) . . ?
C11 C10 Fe1 127.6(4) . . ?
C12 C11 C15 106.9(6) . . ?
C12 C11 C10 125.6(7) . . ?
C15 C11 C10 127.0(6) . . ?
C12 C11 Sc1 73.2(4) . . ?
C15 C11 Sc1 73.5(4) . . ?
C10 C11 Sc1 125.2(4) . . ?
C13 C12 C11 108.6(7) . . ?
C13 C12 C16 123.2(6) . . ?
C11 C12 C16 127.8(7) . . ?
C13 C12 Sc1 74.0(5) . . ?
C11 C12 Sc1 74.4(4) . . ?
C16 C12 Sc1 124.1(4) . . ?
C12 C13 C14 108.5(6) . . ?
C12 C13 C17 126.1(8) . . ?
C14 C13 C17 124.5(7) . . ?
C12 C13 Sc1 74.2(4) . . ?
C14 C13 Sc1 73.8(4) . . ?
C17 C13 Sc1 126.5(5) . . ?
C15 C14 C13 107.9(6) . . ?
C15 C14 C18 126.4(7) . . ?
C13 C14 C18 124.3(6) . . ?
C15 C14 Sc1 74.4(4) . . ?
C13 C14 Sc1 73.8(4) . . ?
C18 C14 Sc1 128.0(5) . . ?
C14 C15 C11 108.2(6) . . ?
C14 C15 C19 125.3(7) . . ?
C11 C15 C19 126.5(6) . . ?
C14 C15 Sc1 73.5(4) . . ?
C11 C15 Sc1 74.0(4) . . ?
C19 C15 Sc1 120.3(5) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Sc1 105.3(4) . . ?
C21 C20 H20A 110.7 . . ?
Sc1 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
Sc1 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C26 C21 C22 115.6(7) . . ?
C26 C21 C20 120.7(6) . . ?
C22 C21 C20 123.5(8) . . ?
C23 C22 C21 121.6(9) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C25 118.7(9) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C21 122.0(7) . . ?
C25 C26 N1 123.3(7) . . ?
C21 C26 N1 114.7(6) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Sc1 105.1(4) . . ?
C30 C29 H29A 110.7 . . ?
Sc1 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
Sc1 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 C35 117.7(6) . . ?
C31 C30 C29 124.6(7) . . ?
C35 C30 C29 117.6(7) . . ?
C30 C31 C32 120.9(7) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 121.0(7) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C33 C34 C35 118.7(7) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C30 C35 C34 121.5(7) . . ?
C30 C35 N2 116.9(6) . . ?
C34 C35 N2 121.6(7) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Fe1 C7 2.014(7) . ?
Fe1 C3 2.016(10) . ?
Fe1 C4 2.024(9) . ?
Fe1 C9 2.027(7) . ?
Fe1 C2 2.028(8) . ?
Fe1 C1 2.032(8) . ?
Fe1 C5 2.035(7) . ?
Fe1 C8 2.039(8) . ?
Fe1 C6 2.054(7) . ?
Fe1 C10 2.071(6) . ?
Sc1 C29 2.277(6) . ?
Sc1 C20 2.296(6) . ?
Sc1 N1 2.454(7) . ?
Sc1 N2 2.490(5) . ?
Sc1 C14 2.546(6) . ?
Sc1 C13 2.546(7) . ?
Sc1 C12 2.548(8) . ?
Sc1 C15 2.558(7) . ?
Sc1 C11 2.564(7) . ?
N1 C26 1.455(8) . ?
N1 C27 1.482(8) . ?
N1 C28 1.514(8) . ?
N2 C35 1.463(9) . ?
N2 C36 1.478(7) . ?
N2 C37 1.498(9) . ?
C1 C2 1.383(13) . ?
C1 C5 1.399(10) . ?
C1 H1B 0.9800 . ?
C2 C3 1.384(14) . ?
C2 H2A 0.9800 . ?
C3 C4 1.427(13) . ?
C3 H3A 0.9800 . ?
C4 C5 1.350(13) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.408(11) . ?
C6 C10 1.452(9) . ?
C6 H6A 0.9800 . ?
C7 C8 1.397(12) . ?
C7 H7A 0.9800 . ?
C8 C9 1.393(10) . ?
C8 H8A 0.9800 . ?
C9 C10 1.404(10) . ?
C9 H9A 0.9800 . ?
C10 C11 1.493(8) . ?
C11 C12 1.430(8) . ?
C11 C15 1.432(9) . ?
C12 C13 1.397(9) . ?
C12 C16 1.518(10) . ?
C13 C14 1.422(10) . ?
C13 C17 1.513(8) . ?
C14 C15 1.412(8) . ?
C14 C18 1.527(9) . ?
C15 C19 1.519(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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 1.507(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.396(10) . ?
C21 C22 1.437(9) . ?
C22 C23 1.367(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(10) . ?
C25 H25A 0.9300 . ?
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 C30 1.519(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.388(10) . ?
C30 C35 1.398(9) . ?
C31 C32 1.396(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.408(8) . ?
C34 H34A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
