#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:09:23 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706020.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_7706020
loop_
_publ_author_name
'Zhong, Yi'
'Li, Min'
'Deng, Meng'
'Gong, Mingliang'
'Xie, Hongzhen'
'Luo, Yunjie'
_publ_section_title
;
 Redox-controlled syndio-specific polymerization of styrene catalyzed by
 ferrocenyl functionalized half-sandwich scandium complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              346
_journal_page_last               354
_journal_paper_doi               10.1039/d0dt03680c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C37 H39 Fe N2 Sc, 0.5(C6 H6)'
_chemical_formula_sum            'C40 H42 Fe N2 Sc'
_chemical_formula_weight         651.56
_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
;
2020-09-01 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.615(2)
_cell_length_b                   17.576(4)
_cell_length_c                   20.199(4)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3768.2(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0850
_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)+(0.1396P)²+0.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4665
_reflns_number_total             6640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03680c2.cif
_cod_data_source_block           shx97
_cod_depositor_comments          'Adding full bibliography for 7706020.cif.'
_cod_original_cell_volume        3768.4(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706020
_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 0.47649(6) 0.40208(4) 0.13896(3) 0.0723(3) Uani 1 1 d . . . . .
Sc1 Sc 0.77398(7) 0.53059(4) 0.33743(4) 0.0557(3) Uani 1 1 d . . . . .
N1 N 0.7633(4) 0.6288(2) 0.4225(2) 0.0720(10) Uani 1 1 d . . . . .
N2 N 0.9316(3) 0.5004(2) 0.25519(19) 0.0668(10) Uani 1 1 d . . . . .
C1 C 0.2918(6) 0.4335(5) 0.1459(4) 0.108(2) Uani 1 1 d . . . . .
H1A H 0.259852 0.485513 0.150359 0.130 Uiso 1 1 calc R U . . .
C2 C 0.3233(6) 0.3863(5) 0.1955(4) 0.109(2) Uani 1 1 d . . . . .
H2A H 0.319566 0.400166 0.242427 0.130 Uiso 1 1 calc R U . . .
C3 C 0.3648(6) 0.3182(5) 0.1735(5) 0.118(2) Uani 1 1 d . . . . .
H3A H 0.392846 0.275843 0.201591 0.142 Uiso 1 1 calc R U . . .
C4 C 0.3613(6) 0.3177(5) 0.1033(5) 0.119(3) Uani 1 1 d . . . . .
H4A H 0.384966 0.275653 0.074077 0.143 Uiso 1 1 calc R U . . .
C5 C 0.3132(6) 0.3926(6) 0.0833(4) 0.122(3) Uani 1 1 d . . . . .
H5A H 0.297955 0.411180 0.038163 0.146 Uiso 1 1 calc R U . . .
C6 C 0.6039(6) 0.4674(4) 0.0909(3) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.587548 0.494440 0.049229 0.117 Uiso 1 1 calc R U . . .
C7 C 0.5821(5) 0.4973(3) 0.1546(3) 0.0778(13) Uani 1 1 d . . . . .
H7A H 0.550646 0.548303 0.165050 0.093 Uiso 1 1 calc R U . . .
C8 C 0.6181(4) 0.4385(3) 0.2019(2) 0.0648(11) Uani 1 1 d . . . . .
C9 C 0.6574(5) 0.3751(3) 0.1646(3) 0.0749(13) Uani 1 1 d . . . . .
H9A H 0.684273 0.326280 0.183398 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6506(5) 0.3918(4) 0.0959(3) 0.0887(17) Uani 1 1 d . . . . .
H10A H 0.673346 0.357971 0.059346 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6116(4) 0.4475(2) 0.2740(2) 0.0592(10) Uani 1 1 d . . . . .
C12 C 0.5468(4) 0.5073(3) 0.3067(2) 0.0660(11) Uani 1 1 d . . . . .
H12A H 0.491616 0.544398 0.284632 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5578(4) 0.4981(3) 0.3754(2) 0.0679(12) Uani 1 1 d . . . . .
H13A H 0.510139 0.526887 0.408253 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6258(4) 0.4311(3) 0.3884(2) 0.0651(11) Uani 1 1 d . . . . .
C15 C 0.6621(5) 0.3927(3) 0.4475(3) 0.0779(14) Uani 1 1 d . . . . .
H15A H 0.642813 0.413612 0.488441 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7237(6) 0.3269(3) 0.4445(3) 0.0902(16) Uani 1 1 d . . . . .
H16A H 0.745259 0.301786 0.483609 0.108 Uiso 1 1 calc R U . . .
C17 C 0.7573(6) 0.2941(3) 0.3828(3) 0.0915(17) Uani 1 1 d . . . . .
H17A H 0.801688 0.248475 0.382354 0.110 Uiso 1 1 calc R U . . .
C18 C 0.7258(5) 0.3281(3) 0.3244(3) 0.0742(13) Uani 1 1 d . . . . .
H18A H 0.747440 0.305383 0.284595 0.089 Uiso 1 1 calc R U . . .
C19 C 0.6603(4) 0.3978(2) 0.3244(2) 0.0607(11) Uani 1 1 d . . . . .
C20 C 0.5566(5) 0.7235(3) 0.2996(3) 0.0800(14) Uani 1 1 d . . . . .
H20A H 0.549422 0.727943 0.253832 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4650(5) 0.7561(3) 0.3392(4) 0.0940(18) Uani 1 1 d . . . . .
H21A H 0.396511 0.781371 0.320276 0.113 Uiso 1 1 calc R U . . .
C22 C 0.4773(5) 0.7505(3) 0.4065(4) 0.101(2) Uani 1 1 d . . . . .
H22A H 0.418484 0.774405 0.433235 0.122 Uiso 1 1 calc R U . . .
C23 C 0.5730(5) 0.7110(3) 0.4352(3) 0.0847(15) Uani 1 1 d . . . . .
H23A H 0.578572 0.706866 0.481058 0.102 Uiso 1 1 calc R U . . .
C24 C 0.6645(4) 0.6760(2) 0.3948(2) 0.0681(12) Uani 1 1 d . . . . .
C25 C 0.6597(4) 0.6840(2) 0.3270(3) 0.0671(11) Uani 1 1 d . . . . .
C26 C 0.7525(5) 0.6443(3) 0.2848(2) 0.0705(12) Uani 1 1 d . . . . .
H26A H 0.831864 0.671654 0.283571 0.085 Uiso 1 1 calc R U . . .
H26B H 0.720491 0.637823 0.239939 0.085 Uiso 1 1 calc R U . . .
C27 C 0.8848(5) 0.6742(3) 0.4282(3) 0.0921(16) Uani 1 1 d . . . . .
H27A H 0.911922 0.688688 0.384843 0.138 Uiso 1 1 calc R U . . .
H27B H 0.948646 0.643589 0.449199 0.138 Uiso 1 1 calc R U . . .
H27C H 0.870569 0.719029 0.454246 0.138 Uiso 1 1 calc R U . . .
C28 C 0.7382(6) 0.5978(3) 0.4887(3) 0.0923(17) Uani 1 1 d . . . . .
H28A H 0.743506 0.637976 0.520877 0.138 Uiso 1 1 calc R U . . .
H28B H 0.799433 0.559372 0.499297 0.138 Uiso 1 1 calc R U . . .
H28C H 0.655364 0.575967 0.489211 0.138 Uiso 1 1 calc R U . . .
C29 C 1.1432(4) 0.5597(3) 0.3943(3) 0.0756(13) Uani 1 1 d . . . . .
H29A H 1.149527 0.553463 0.439963 0.091 Uiso 1 1 calc R U . . .
C30 C 1.2300(5) 0.6037(3) 0.3626(3) 0.0834(15) Uani 1 1 d . . . . .
H30A H 1.294559 0.626752 0.386832 0.100 Uiso 1 1 calc R U . . .
C31 C 1.2227(5) 0.6143(3) 0.2950(3) 0.0763(13) Uani 1 1 d . . . . .
H31A H 1.282241 0.644047 0.273712 0.092 Uiso 1 1 calc R U . . .
C32 C 1.1273(4) 0.5807(3) 0.2595(3) 0.0715(12) Uani 1 1 d . . . . .
H32A H 1.121866 0.587844 0.213922 0.086 Uiso 1 1 calc R U . . .
C33 C 1.0375(4) 0.5355(2) 0.2914(2) 0.0629(11) Uani 1 1 d . . . . .
C34 C 1.0440(4) 0.5234(2) 0.3592(2) 0.0639(11) Uani 1 1 d . . . . .
C35 C 0.9412(4) 0.4810(3) 0.3933(3) 0.0700(12) Uani 1 1 d . . . . .
H35A H 0.938642 0.492489 0.440202 0.084 Uiso 1 1 calc R U . . .
H35B H 0.948118 0.426450 0.386975 0.084 Uiso 1 1 calc R U . . .
C36 C 0.9071(5) 0.5342(4) 0.1896(3) 0.0854(15) Uani 1 1 d . . . . .
H36A H 0.902212 0.588563 0.193783 0.128 Uiso 1 1 calc R U . . .
H36B H 0.828875 0.515095 0.172058 0.128 Uiso 1 1 calc R U . . .
H36C H 0.974251 0.521146 0.160355 0.128 Uiso 1 1 calc R U . . .
C37 C 0.9612(5) 0.4190(3) 0.2437(3) 0.0883(17) Uani 1 1 d . . . . .
H37A H 0.889002 0.394018 0.224629 0.132 Uiso 1 1 calc R U . . .
H37B H 0.983081 0.395188 0.285062 0.132 Uiso 1 1 calc R U . . .
H37C H 1.030832 0.415066 0.213996 0.132 Uiso 1 1 calc R U . . .
C38 C 0.7477(8) 0.2412(4) -0.1429(4) 0.119(4) Uani 0.5 1 d G U P . .
H38A H 0.711175 0.202042 -0.167474 0.142 Uiso 0.5 1 calc R U P . .
C39 C 0.6726(6) 0.2982(5) -0.1166(4) 0.103(3) Uani 0.5 1 d G U P . .
H39A H 0.585890 0.297201 -0.123552 0.123 Uiso 0.5 1 calc R U P . .
C40 C 0.7272(7) 0.3566(4) -0.0798(4) 0.091(3) Uani 0.5 1 d G U P . .
H40A H 0.677012 0.394785 -0.062223 0.109 Uiso 0.5 1 calc R U P . .
C41 C 0.8569(8) 0.3581(4) -0.0694(3) 0.100(3) Uani 0.5 1 d G U P . .
H41A H 0.893418 0.397210 -0.044814 0.120 Uiso 0.5 1 calc R U P . .
C42 C 0.9320(6) 0.3011(5) -0.0957(4) 0.100(3) Uani 0.5 1 d G U P . .
H42A H 1.018705 0.302052 -0.088735 0.121 Uiso 0.5 1 calc R U P . .
C43 C 0.8774(8) 0.2426(4) -0.1325(4) 0.095(3) Uani 0.5 1 d G U P . .
H43A H 0.927585 0.204468 -0.150064 0.114 Uiso 0.5 1 calc R U P . .
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
C2 Fe1 C3 39.1(3) . . ?
C2 Fe1 C6 153.5(3) . . ?
C3 Fe1 C6 167.0(4) . . ?
C2 Fe1 C7 118.1(3) . . ?
C3 Fe1 C7 150.4(3) . . ?
C6 Fe1 C7 40.6(2) . . ?
C2 Fe1 C9 126.0(3) . . ?
C3 Fe1 C9 107.3(3) . . ?
C6 Fe1 C9 67.8(3) . . ?
C7 Fe1 C9 68.7(2) . . ?
C2 Fe1 C1 38.6(3) . . ?
C3 Fe1 C1 66.8(3) . . ?
C6 Fe1 C1 121.7(3) . . ?
C7 Fe1 C1 107.1(3) . . ?
C9 Fe1 C1 161.3(3) . . ?
C2 Fe1 C4 67.5(3) . . ?
C3 Fe1 C4 40.8(3) . . ?
C6 Fe1 C4 129.8(3) . . ?
C7 Fe1 C4 167.1(3) . . ?
C9 Fe1 C4 118.5(3) . . ?
C1 Fe1 C4 69.5(3) . . ?
C2 Fe1 C8 106.3(3) . . ?
C3 Fe1 C8 116.2(3) . . ?
C6 Fe1 C8 68.5(2) . . ?
C7 Fe1 C8 41.6(2) . . ?
C9 Fe1 C8 40.29(19) . . ?
C1 Fe1 C8 124.6(3) . . ?
C4 Fe1 C8 150.6(3) . . ?
C2 Fe1 C10 163.8(3) . . ?
C3 Fe1 C10 127.9(3) . . ?
C6 Fe1 C10 40.7(2) . . ?
C7 Fe1 C10 69.1(2) . . ?
C9 Fe1 C10 40.5(2) . . ?
C1 Fe1 C10 156.8(3) . . ?
C4 Fe1 C10 108.8(3) . . ?
C8 Fe1 C10 68.6(2) . . ?
C2 Fe1 C5 67.7(3) . . ?
C3 Fe1 C5 68.7(3) . . ?
C6 Fe1 C5 110.2(3) . . ?
C7 Fe1 C5 127.5(3) . . ?
C9 Fe1 C5 154.5(3) . . ?
C1 Fe1 C5 42.1(3) . . ?
C4 Fe1 C5 41.8(3) . . ?
C8 Fe1 C5 164.8(3) . . ?
C10 Fe1 C5 121.0(3) . . ?
C35 Sc1 C26 130.11(18) . . ?
C35 Sc1 N2 73.42(16) . . ?
C26 Sc1 N2 86.47(16) . . ?
C35 Sc1 N1 87.98(17) . . ?
C26 Sc1 N1 72.66(16) . . ?
N2 Sc1 N1 132.42(14) . . ?
C35 Sc1 C13 118.49(17) . . ?
C26 Sc1 C13 104.93(17) . . ?
N2 Sc1 C13 143.46(15) . . ?
N1 Sc1 C13 83.94(15) . . ?
C35 Sc1 C12 143.39(16) . . ?
C26 Sc1 C12 86.42(18) . . ?
N2 Sc1 C12 117.48(14) . . ?
N1 Sc1 C12 103.65(15) . . ?
C13 Sc1 C12 32.44(16) . . ?
C35 Sc1 C14 91.05(16) . . ?
C26 Sc1 C14 136.52(18) . . ?
N2 Sc1 C14 123.61(14) . . ?
N1 Sc1 C14 99.51(14) . . ?
C13 Sc1 C14 32.12(15) . . ?
C12 Sc1 C14 53.12(16) . . ?
C35 Sc1 C11 122.85(16) . . ?
C26 Sc1 C11 101.67(17) . . ?
N2 Sc1 C11 89.87(13) . . ?
N1 Sc1 C11 135.41(14) . . ?
C13 Sc1 C11 54.08(15) . . ?
C12 Sc1 C11 32.37(14) . . ?
C14 Sc1 C11 53.71(14) . . ?
C35 Sc1 C19 93.65(16) . . ?
C26 Sc1 C19 133.45(17) . . ?
N2 Sc1 C19 93.23(13) . . ?
N1 Sc1 C19 132.13(14) . . ?
C13 Sc1 C19 53.63(14) . . ?
C12 Sc1 C19 52.84(14) . . ?
C14 Sc1 C19 32.69(14) . . ?
C11 Sc1 C19 31.82(14) . . ?
C24 N1 C28 115.2(4) . . ?
C24 N1 C27 109.8(4) . . ?
C28 N1 C27 106.7(4) . . ?
C24 N1 Sc1 100.0(3) . . ?
C28 N1 Sc1 112.9(3) . . ?
C27 N1 Sc1 112.2(3) . . ?
C33 N2 C36 113.8(4) . . ?
C33 N2 C37 108.7(4) . . ?
C36 N2 C37 106.6(4) . . ?
C33 N2 Sc1 95.6(2) . . ?
C36 N2 Sc1 114.3(3) . . ?
C37 N2 Sc1 117.8(3) . . ?
C2 C1 C5 107.4(7) . . ?
C2 C1 Fe1 69.7(4) . . ?
C5 C1 Fe1 69.6(4) . . ?
C2 C1 H1A 126.3 . . ?
C5 C1 H1A 126.3 . . ?
Fe1 C1 H1A 126.3 . . ?
C1 C2 C3 112.4(8) . . ?
C1 C2 Fe1 71.8(4) . . ?
C3 C2 Fe1 70.6(4) . . ?
C1 C2 H2A 123.8 . . ?
C3 C2 H2A 123.8 . . ?
Fe1 C2 H2A 123.8 . . ?
C2 C3 C4 109.2(7) . . ?
C2 C3 Fe1 70.3(4) . . ?
C4 C3 Fe1 70.6(4) . . ?
C2 C3 H3A 125.4 . . ?
C4 C3 H3A 125.4 . . ?
Fe1 C3 H3A 125.4 . . ?
C3 C4 C5 105.9(7) . . ?
C3 C4 Fe1 68.6(4) . . ?
C5 C4 Fe1 69.6(4) . . ?
C3 C4 H4A 127.0 . . ?
C5 C4 H4A 127.0 . . ?
Fe1 C4 H4A 127.0 . . ?
C4 C5 C1 105.0(7) . . ?
C4 C5 Fe1 68.6(4) . . ?
C1 C5 Fe1 68.3(4) . . ?
C4 C5 H5A 127.5 . . ?
C1 C5 H5A 127.5 . . ?
Fe1 C5 H5A 127.5 . . ?
C7 C6 C10 110.1(5) . . ?
C7 C6 Fe1 69.9(3) . . ?
C10 C6 Fe1 70.8(3) . . ?
C7 C6 H6A 124.9 . . ?
C10 C6 H6A 124.9 . . ?
Fe1 C6 H6A 124.9 . . ?
C6 C7 C8 106.8(5) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 H7A 126.6 . . ?
C8 C7 H7A 126.6 . . ?
Fe1 C7 H7A 126.6 . . ?
C9 C8 C7 106.7(4) . . ?
C9 C8 C11 129.2(5) . . ?
C7 C8 C11 124.0(4) . . ?
C9 C8 Fe1 69.1(3) . . ?
C7 C8 Fe1 68.4(3) . . ?
C11 C8 Fe1 127.1(3) . . ?
C8 C9 C10 110.3(5) . . ?
C8 C9 Fe1 70.6(3) . . ?
C10 C9 Fe1 70.6(3) . . ?
C8 C9 H9A 124.8 . . ?
C10 C9 H9A 124.8 . . ?
Fe1 C9 H9A 124.8 . . ?
C9 C10 C6 106.0(5) . . ?
C9 C10 Fe1 68.9(3) . . ?
C6 C10 Fe1 68.5(3) . . ?
C9 C10 H10A 127.0 . . ?
C6 C10 H10A 127.0 . . ?
Fe1 C10 H10A 127.0 . . ?
C12 C11 C19 107.0(4) . . ?
C12 C11 C8 124.7(4) . . ?
C19 C11 C8 128.3(4) . . ?
C12 C11 Sc1 71.1(2) . . ?
C19 C11 Sc1 76.1(2) . . ?
C8 C11 Sc1 120.9(3) . . ?
C13 C12 C11 109.9(4) . . ?
C13 C12 Sc1 72.9(3) . . ?
C11 C12 Sc1 76.5(2) . . ?
C13 C12 H12A 124.7 . . ?
C11 C12 H12A 124.7 . . ?
Sc1 C12 H12A 124.7 . . ?
C12 C13 C14 108.6(4) . . ?
C12 C13 Sc1 74.6(3) . . ?
C14 C13 Sc1 77.1(2) . . ?
C12 C13 H13A 125.1 . . ?
C14 C13 H13A 125.1 . . ?
Sc1 C13 H13A 125.1 . . ?
C13 C14 C15 133.6(4) . . ?
C13 C14 C19 107.6(4) . . ?
C15 C14 C19 118.8(4) . . ?
C13 C14 Sc1 70.8(2) . . ?
C15 C14 Sc1 119.8(3) . . ?
C19 C14 Sc1 76.0(2) . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C11 134.7(4) . . ?
C18 C19 C14 118.3(4) . . ?
C11 C19 C14 106.9(4) . . ?
C18 C19 Sc1 123.0(3) . . ?
C11 C19 Sc1 72.1(2) . . ?
C14 C19 Sc1 71.3(2) . . ?
C21 C20 C25 121.6(6) . . ?
C21 C20 H20A 119.2 . . ?
C25 C20 H20A 119.2 . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 N1 117.5(4) . . ?
C23 C24 N1 121.7(5) . . ?
C24 C25 C20 117.5(5) . . ?
C24 C25 C26 120.5(4) . . ?
C20 C25 C26 121.6(5) . . ?
C25 C26 Sc1 101.9(3) . . ?
C25 C26 H26A 111.4 . . ?
Sc1 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
Sc1 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
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 C34 121.4(5) . . ?
C30 C29 H29A 119.3 . . ?
C34 C29 H29A 119.3 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 N2 117.1(4) . . ?
C32 C33 N2 122.0(4) . . ?
C33 C34 C29 117.0(4) . . ?
C33 C34 C35 120.2(4) . . ?
C29 C34 C35 122.4(4) . . ?
C34 C35 Sc1 98.7(3) . . ?
C34 C35 H35A 112.0 . . ?
Sc1 C35 H35A 112.0 . . ?
C34 C35 H35B 112.0 . . ?
Sc1 C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
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 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C43 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C38 C43 H43A 120.0 . . ?
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 C2 2.018(6) . ?
Fe1 C3 2.021(6) . ?
Fe1 C6 2.031(5) . ?
Fe1 C7 2.037(5) . ?
Fe1 C9 2.038(5) . ?
Fe1 C1 2.043(7) . ?
Fe1 C4 2.047(6) . ?
Fe1 C8 2.058(5) . ?
Fe1 C10 2.061(6) . ?
Fe1 C5 2.061(6) . ?
Sc1 C35 2.266(5) . ?
Sc1 C26 2.275(4) . ?
Sc1 N2 2.431(4) . ?
Sc1 N1 2.439(4) . ?
Sc1 C13 2.495(4) . ?
Sc1 C12 2.516(5) . ?
Sc1 C14 2.576(4) . ?
Sc1 C11 2.587(4) . ?
Sc1 C19 2.639(4) . ?
N1 C24 1.444(6) . ?
N1 C28 1.472(7) . ?
N1 C27 1.520(7) . ?
N2 C33 1.469(6) . ?
N2 C36 1.472(7) . ?
N2 C37 1.483(6) . ?
C1 C2 1.341(10) . ?
C1 C5 1.475(11) . ?
C1 H1A 0.9800 . ?
C2 C3 1.352(10) . ?
C2 H2A 0.9800 . ?
C3 C4 1.418(10) . ?
C3 H3A 0.9800 . ?
C4 C5 1.466(10) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.413(8) . ?
C6 C10 1.422(9) . ?
C6 H6A 0.9800 . ?
C7 C8 1.454(7) . ?
C7 H7A 0.9800 . ?
C8 C9 1.411(7) . ?
C8 C11 1.468(6) . ?
C9 C10 1.418(8) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.424(6) . ?
C11 C19 1.434(6) . ?
C12 C13 1.400(7) . ?
C12 H12A 0.9800 . ?
C13 C14 1.405(7) . ?
C13 H13A 0.9800 . ?
C14 C15 1.421(7) . ?
C14 C19 1.469(6) . ?
C15 C16 1.330(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.423(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.360(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.408(6) . ?
C18 H18A 0.9300 . ?
C20 C21 1.391(7) . ?
C20 C25 1.404(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.367(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.355(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.418(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(7) . ?
C25 C26 1.486(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
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 1.370(7) . ?
C29 C34 1.414(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.379(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.368(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.404(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.387(7) . ?
C34 C35 1.497(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
