#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:51:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178704 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/15/4081501.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_4081501
loop_
_publ_author_name
'Halcovitch, Nathan R.'
'Fryzuk, Michael D.'
_publ_section_title
;
 Synthesis of a Dinuclear Ferrocene-Linked Bis(phosphinoamide)scandium
 Hydride Complex
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5705
_journal_paper_doi               10.1021/om400353h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C52 H90 Fe2 N4 O2 P4 Sc2'
_chemical_formula_sum            'C52 H90 Fe2 N4 O2 P4 Sc2'
_chemical_formula_weight         1124.78
_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                111.821(3)
_cell_angle_beta                 94.872(4)
_cell_angle_gamma                110.731(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9158(2)
_cell_length_b                   12.0390(2)
_cell_length_c                   12.6807(2)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.964
_cell_measurement_theta_min      2.196
_cell_volume                     1401.16(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'area detector'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14519
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.9002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0263
_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)+(0.0313P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3310
_reflns_number_total             3874
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400353h_si_002.cif
_cod_data_source_block           mo_mf880_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1401.16(4)
_cod_database_code               4081501
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
C1 C 0.7220(2) 0.3478(2) 0.13061(19) 0.0205(5) Uani 1 1 d . . .
C2 C 0.7540(2) 0.4363(2) 0.0772(2) 0.0216(5) Uani 1 1 d . . .
H2 H 0.8472 0.4972 0.0825 0.026 Uiso 1 1 calc R . .
C3 C 0.6306(2) 0.4237(3) 0.0145(2) 0.0243(6) Uani 1 1 d . . .
H3 H 0.6225 0.4738 -0.0313 0.029 Uiso 1 1 calc R . .
C4 C 0.5222(3) 0.3280(2) 0.0300(2) 0.0261(6) Uani 1 1 d . . .
H4 H 0.4237 0.2993 -0.0025 0.031 Uiso 1 1 calc R . .
C5 C 0.5776(2) 0.2812(2) 0.10134(19) 0.0217(5) Uani 1 1 d . . .
H5 H 0.5246 0.2140 0.1274 0.026 Uiso 1 1 calc R . .
C6 C 0.7375(2) 0.5921(2) 0.36530(19) 0.0173(5) Uani 1 1 d . . .
C7 C 0.7473(2) 0.6725(2) 0.3039(2) 0.0199(5) Uani 1 1 d . . .
H7 H 0.8332 0.7334 0.2971 0.024 Uiso 1 1 calc R . .
C8 C 0.6147(2) 0.6516(2) 0.2547(2) 0.0232(6) Uani 1 1 d . . .
H8 H 0.5917 0.6956 0.2077 0.028 Uiso 1 1 calc R . .
C9 C 0.5206(2) 0.5563(2) 0.2817(2) 0.0234(6) Uani 1 1 d . . .
H9 H 0.4198 0.5216 0.2579 0.028 Uiso 1 1 calc R . .
C10 C 0.5957(2) 0.5193(2) 0.34967(19) 0.0192(5) Uani 1 1 d . . .
H10 H 0.5560 0.4527 0.3805 0.023 Uiso 1 1 calc R . .
C14 C 1.0088(2) 0.3431(2) 0.0632(2) 0.0227(6) Uani 1 1 d . A .
H14 H 0.9441 0.3444 0.0034 0.027 Uiso 1 1 calc R . .
C15 C 1.0934(3) 0.2730(3) 0.0007(2) 0.0321(5) Uani 1 1 d . . .
H15A H 1.1513 0.3256 -0.0337 0.048 Uiso 1 1 calc R . .
H15B H 1.0329 0.1862 -0.0615 0.048 Uiso 1 1 calc R . .
H15C H 1.1499 0.2626 0.0574 0.048 Uiso 1 1 calc R . .
C16 C 1.0995(2) 0.4845(2) 0.1518(2) 0.0255(6) Uani 1 1 d . . .
H16A H 1.1704 0.4846 0.2047 0.038 Uiso 1 1 calc R . .
H16B H 1.0450 0.5233 0.1975 0.038 Uiso 1 1 calc R . .
H16C H 1.1410 0.5363 0.1101 0.038 Uiso 1 1 calc R . .
C17 C 0.8700(2) 0.7868(2) 0.6482(2) 0.0202(5) Uani 1 1 d . A .
H17 H 0.9378 0.8469 0.7254 0.024 Uiso 1 1 calc R . .
C18 C 0.7622(2) 0.6797(2) 0.6678(2) 0.0237(6) Uani 1 1 d . . .
H18A H 0.7254 0.7204 0.7319 0.035 Uiso 1 1 calc R . .
H18B H 0.8025 0.6271 0.6882 0.035 Uiso 1 1 calc R . .
H18C H 0.6893 0.6227 0.5959 0.035 Uiso 1 1 calc R . .
C19 C 0.8085(3) 0.8691(3) 0.6154(2) 0.0264(6) Uani 1 1 d . . .
H19A H 0.7429 0.8142 0.5389 0.040 Uiso 1 1 calc R . .
H19B H 0.8804 0.9432 0.6112 0.040 Uiso 1 1 calc R . .
H19C H 0.7630 0.9026 0.6750 0.040 Uiso 1 1 calc R . .
C20 C 1.0476(2) 0.8456(2) 0.5020(2) 0.0187(5) Uani 1 1 d . A .
H20 H 0.9793 0.8732 0.4749 0.022 Uiso 1 1 calc R . .
C21 C 1.1109(2) 0.7959(2) 0.4015(2) 0.0241(6) Uani 1 1 d . . .
H21A H 1.1628 0.8689 0.3837 0.036 Uiso 1 1 calc R . .
H21B H 1.0393 0.7266 0.3318 0.036 Uiso 1 1 calc R . .
H21C H 1.1711 0.7604 0.4245 0.036 Uiso 1 1 calc R . .
C22 C 1.1541(2) 0.9632(2) 0.6100(2) 0.0261(6) Uani 1 1 d . . .
H22A H 1.2141 0.9341 0.6437 0.039 Uiso 1 1 calc R . .
H22B H 1.1089 0.9998 0.6685 0.039 Uiso 1 1 calc R . .
H22C H 1.2074 1.0309 0.5868 0.039 Uiso 1 1 calc R . .
C23 C 0.6383(2) 0.3192(2) 0.5179(2) 0.0236(6) Uani 1 1 d . A .
H23A H 0.5842 0.3692 0.5142 0.028 Uiso 1 1 calc R . .
H23B H 0.7145 0.3742 0.5889 0.028 Uiso 1 1 calc R . .
C24 C 0.5507(3) 0.1896(3) 0.5201(2) 0.0287(6) Uani 1 1 d . . .
H24A H 0.4659 0.1912 0.5412 0.034 Uiso 1 1 calc R . .
H24B H 0.5997 0.1724 0.5773 0.034 Uiso 1 1 calc R . .
C25 C 0.5207(3) 0.0845(3) 0.3946(2) 0.0290(6) Uani 1 1 d . . .
H25A H 0.5666 0.0264 0.3928 0.035 Uiso 1 1 calc R . .
H25B H 0.4223 0.0302 0.3619 0.035 Uiso 1 1 calc R . .
C26 C 0.5767(2) 0.1638(2) 0.3266(2) 0.0235(6) Uani 1 1 d . A .
H26A H 0.6085 0.1145 0.2617 0.028 Uiso 1 1 calc R . .
H26B H 0.5072 0.1852 0.2937 0.028 Uiso 1 1 calc R . .
N1 N 0.81393(18) 0.32912(19) 0.20137(16) 0.0183(4) Uani 1 1 d . A .
N2 N 0.84404(18) 0.58129(18) 0.42709(15) 0.0157(4) Uani 1 1 d . A .
P1 P 0.91099(6) 0.25280(6) 0.14236(5) 0.02162(16) Uani 1 1 d . . .
P2 P 0.96101(6) 0.71130(6) 0.54513(5) 0.01523(15) Uani 1 1 d . . .
Sc1 Sc 0.87775(4) 0.40865(4) 0.38462(3) 0.01365(12) Uani 1 1 d . . .
Fe1 Fe 0.63801(3) 0.48023(3) 0.18934(3) 0.01712(11) Uani 1 1 d . . .
O1 O 0.68819(15) 0.28203(15) 0.41260(13) 0.0187(4) Uani 1 1 d . . .
C11A C 0.8265(9) 0.0944(10) 0.0240(9) 0.024(2) Uani 0.441(5) 1 d P A 1
H11A H 0.8969 0.0624 -0.0012 0.029 Uiso 0.441(5) 1 calc PR A 1
C12A C 0.7353(6) 0.0010(6) 0.0693(6) 0.0354(18) Uani 0.441(5) 1 d P A 1
H12A H 0.6571 0.0213 0.0833 0.053 Uiso 0.441(5) 1 calc PR A 1
H12B H 0.7867 0.0126 0.1427 0.053 Uiso 0.441(5) 1 calc PR A 1
H12C H 0.7041 -0.0903 0.0107 0.053 Uiso 0.441(5) 1 calc PR A 1
C13A C 0.7408(9) 0.0828(9) -0.0858(8) 0.0321(5) Uani 0.441(5) 1 d PU A 1
H13A H 0.6994 -0.0091 -0.1446 0.048 Uiso 0.441(5) 1 calc PR A 1
H13B H 0.7988 0.1380 -0.1182 0.048 Uiso 0.441(5) 1 calc PR A 1
H13C H 0.6697 0.1122 -0.0643 0.048 Uiso 0.441(5) 1 calc PR A 1
C11B C 0.7690(7) 0.0924(8) 0.0156(7) 0.0226(17) Uani 0.559(5) 1 d P A 2
H11B H 0.6876 0.0710 0.0478 0.027 Uiso 0.559(5) 1 calc PR A 2
C12B C 0.8081(5) -0.0228(5) -0.0111(4) 0.0321(5) Uani 0.559(5) 1 d P A 2
H12D H 0.7312 -0.1044 -0.0657 0.048 Uiso 0.559(5) 1 calc PR A 2
H12E H 0.8330 -0.0292 0.0618 0.048 Uiso 0.559(5) 1 calc PR A 2
H12F H 0.8852 -0.0089 -0.0467 0.048 Uiso 0.559(5) 1 calc PR A 2
C13B C 0.7234(7) 0.1036(7) -0.0965(6) 0.0321(5) Uani 0.559(5) 1 d PU A 2
H13D H 0.7960 0.1132 -0.1374 0.048 Uiso 0.559(5) 1 calc PR A 2
H13E H 0.7025 0.1807 -0.0759 0.048 Uiso 0.559(5) 1 calc PR A 2
H13F H 0.6425 0.0241 -0.1479 0.048 Uiso 0.559(5) 1 calc PR A 2
H27 H 1.068(2) 0.522(2) 0.4351(19) 0.021(6) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 C1 C2 127.3(2) . .
N1 C1 C5 125.7(2) . .
C2 C1 C5 107.0(2) . .
N1 C1 Fe1 126.01(16) . .
C2 C1 Fe1 68.83(13) . .
C5 C1 Fe1 69.43(13) . .
C1 C2 C3 108.7(2) . .
C1 C2 Fe1 70.30(13) . .
C3 C2 Fe1 70.08(13) . .
C1 C2 H2 125.6 . .
C3 C2 H2 125.6 . .
Fe1 C2 H2 125.6 . .
C4 C3 C2 107.6(2) . .
C4 C3 Fe1 69.95(13) . .
C2 C3 Fe1 68.81(13) . .
C4 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
Fe1 C3 H3 126.2 . .
C3 C4 C5 108.2(2) . .
C3 C4 Fe1 69.59(14) . .
C5 C4 Fe1 69.46(13) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe1 C4 H4 125.9 . .
C4 C5 C1 108.5(2) . .
C4 C5 Fe1 69.88(14) . .
C1 C5 Fe1 69.68(14) . .
C4 C5 H5 125.7 . .
C1 C5 H5 125.7 . .
Fe1 C5 H5 125.7 . .
N2 C6 C7 128.1(2) . .
N2 C6 C10 125.5(2) . .
C7 C6 C10 106.35(19) . .
N2 C6 Fe1 126.64(15) . .
C7 C6 Fe1 68.21(13) . .
C10 C6 Fe1 68.48(12) . .
C8 C7 C6 108.8(2) . .
C8 C7 Fe1 69.62(14) . .
C6 C7 Fe1 70.96(13) . .
C8 C7 H7 125.6 . .
C6 C7 H7 125.6 . .
Fe1 C7 H7 125.6 . .
C9 C8 C7 108.4(2) . .
C9 C8 Fe1 69.58(14) . .
C7 C8 Fe1 69.51(13) . .
C9 C8 H8 125.8 . .
C7 C8 H8 125.8 . .
Fe1 C8 H8 125.8 . .
C8 C9 C10 107.6(2) . .
C8 C9 Fe1 69.69(14) . .
C10 C9 Fe1 69.78(13) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
Fe1 C9 H9 126.2 . .
C9 C10 C6 108.9(2) . .
C9 C10 Fe1 69.23(13) . .
C6 C10 Fe1 70.68(13) . .
C9 C10 H10 125.5 . .
C6 C10 H10 125.5 . .
Fe1 C10 H10 125.5 . .
C16 C14 C15 111.0(2) . .
C16 C14 P1 108.73(16) . .
C15 C14 P1 110.00(17) . .
C16 C14 H14 109.0 . .
C15 C14 H14 109.0 . .
P1 C14 H14 109.0 . .
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 . .
C18 C17 C19 110.1(2) . .
C18 C17 P2 109.31(16) . .
C19 C17 P2 116.74(16) . .
C18 C17 H17 106.7 . .
C19 C17 H17 106.7 . .
P2 C17 H17 106.7 . .
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 C22 111.73(19) . .
C21 C20 P2 109.84(16) . .
C22 C20 P2 108.53(16) . .
C21 C20 H20 108.9 . .
C22 C20 H20 108.9 . .
P2 C20 H20 108.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 C24 105.33(19) . .
O1 C23 H23A 110.7 . .
C24 C23 H23A 110.7 . .
O1 C23 H23B 110.7 . .
C24 C23 H23B 110.7 . .
H23A C23 H23B 108.8 . .
C23 C24 C25 104.72(19) . .
C23 C24 H24A 110.8 . .
C25 C24 H24A 110.8 . .
C23 C24 H24B 110.8 . .
C25 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
C26 C25 C24 104.0(2) . .
C26 C25 H25A 110.9 . .
C24 C25 H25A 110.9 . .
C26 C25 H25B 110.9 . .
C24 C25 H25B 110.9 . .
H25A C25 H25B 109.0 . .
O1 C26 C25 104.31(19) . .
O1 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
O1 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
C1 N1 P1 121.09(15) . .
C1 N1 Sc1 129.78(15) . .
P1 N1 Sc1 108.44(9) . .
C6 N2 P2 121.58(15) . .
C6 N2 Sc1 125.80(14) . .
P2 N2 Sc1 112.61(9) . .
N1 P1 C11A 116.9(3) . .
N1 P1 C14 107.39(10) . .
C11A P1 C14 99.1(3) . .
N1 P1 C11B 98.9(2) . .
C11A P1 C11B 18.1(3) . .
C14 P1 C11B 103.7(3) . .
N1 P1 Sc1 40.28(6) . .
C11A P1 Sc1 138.3(3) . .
C14 P1 Sc1 119.69(8) . .
C11B P1 Sc1 125.7(2) . .
N2 P2 C20 108.99(10) . .
N2 P2 C17 107.90(10) . .
C20 P2 C17 101.12(10) . .
N2 P2 Sc1 101.33(7) . 2_766
C20 P2 Sc1 117.49(7) . 2_766
C17 P2 Sc1 119.62(7) . 2_766
N2 P2 Sc1 38.04(6) . .
C20 P2 Sc1 123.86(7) . .
C17 P2 Sc1 128.20(8) . .
Sc1 P2 Sc1 63.357(18) 2_766 .
N1 Sc1 N2 98.43(7) . .
N1 Sc1 O1 97.06(7) . .
N2 Sc1 O1 99.15(6) . .
N1 Sc1 P2 111.16(6) . 2_766
N2 Sc1 P2 145.89(5) . 2_766
O1 Sc1 P2 93.81(4) . 2_766
N1 Sc1 P1 31.28(5) . .
N2 Sc1 P1 123.11(5) . .
O1 Sc1 P1 108.62(4) . .
P2 Sc1 P1 81.202(19) 2_766 .
N1 Sc1 P2 121.45(6) . .
N2 Sc1 P2 29.35(5) . .
O1 Sc1 P2 111.01(4) . .
P2 Sc1 P2 116.643(18) 2_766 .
P1 Sc1 P2 134.68(2) . .
N1 Sc1 Sc1 147.68(6) . 2_766
N2 Sc1 Sc1 83.60(5) . 2_766
O1 Sc1 Sc1 114.56(4) . 2_766
P2 Sc1 Sc1 62.345(18) 2_766 2_766
P1 Sc1 Sc1 123.91(2) . 2_766
P2 Sc1 Sc1 54.298(16) . 2_766
N1 Sc1 H27 109.5(7) . .
N2 Sc1 H27 87.0(7) . .
O1 Sc1 H27 151.6(7) . .
P2 Sc1 H27 67.8(7) 2_766 .
P1 Sc1 H27 90.4(7) . .
P2 Sc1 H27 63.5(7) . .
Sc1 Sc1 H27 38.2(7) 2_766 .
C2 Fe1 C7 105.38(10) . .
C2 Fe1 C9 164.81(9) . .
C7 Fe1 C9 68.88(10) . .
C2 Fe1 C8 125.99(10) . .
C7 Fe1 C8 40.87(9) . .
C9 Fe1 C8 40.73(10) . .
C2 Fe1 C10 151.58(9) . .
C7 Fe1 C10 68.56(9) . .
C9 Fe1 C10 40.98(9) . .
C8 Fe1 C10 68.48(9) . .
C2 Fe1 C5 68.50(10) . .
C7 Fe1 C5 161.62(9) . .
C9 Fe1 C5 121.26(10) . .
C8 Fe1 C5 156.40(9) . .
C10 Fe1 C5 108.08(10) . .
C2 Fe1 C3 41.11(9) . .
C7 Fe1 C3 119.15(10) . .
C9 Fe1 C3 128.28(9) . .
C8 Fe1 C3 108.99(10) . .
C10 Fe1 C3 166.08(9) . .
C5 Fe1 C3 68.41(10) . .
C2 Fe1 C1 40.86(10) . .
C7 Fe1 C1 123.33(9) . .
C9 Fe1 C1 154.04(10) . .
C8 Fe1 C1 162.05(10) . .
C10 Fe1 C1 117.80(9) . .
C5 Fe1 C1 40.89(9) . .
C3 Fe1 C1 69.02(9) . .
C2 Fe1 C4 68.55(10) . .
C7 Fe1 C4 155.05(10) . .
C9 Fe1 C4 110.37(10) . .
C8 Fe1 C4 122.03(10) . .
C10 Fe1 C4 128.29(10) . .
C5 Fe1 C4 40.66(9) . .
C3 Fe1 C4 40.45(10) . .
C1 Fe1 C4 68.80(9) . .
C2 Fe1 C6 116.38(9) . .
C7 Fe1 C6 40.84(9) . .
C9 Fe1 C6 69.10(9) . .
C8 Fe1 C6 68.78(9) . .
C10 Fe1 C6 40.84(9) . .
C5 Fe1 C6 124.88(9) . .
C3 Fe1 C6 152.33(10) . .
C1 Fe1 C6 104.30(9) . .
C4 Fe1 C6 163.91(10) . .
C26 O1 C23 104.75(17) . .
C26 O1 Sc1 128.46(13) . .
C23 O1 Sc1 125.50(13) . .
C12A C11A C13A 108.6(7) . .
C12A C11A P1 108.4(6) . .
C13A C11A P1 117.2(7) . .
C12A C11A H11A 107.4 . .
C13A C11A H11A 107.4 . .
P1 C11A H11A 107.4 . .
C12B C11B C13B 111.6(6) . .
C12B C11B P1 110.2(4) . .
C13B C11B P1 116.3(5) . .
C12B C11B H11B 106.0 . .
C13B C11B H11B 106.0 . .
P1 C11B H11B 106.0 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11B C13B H13D 109.5 . .
C11B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C11B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.422(3) .
C1 C2 1.425(3) .
C1 C5 1.431(3) .
C1 Fe1 2.050(2) .
C2 C3 1.432(3) .
C2 Fe1 2.031(2) .
C2 H2 1.0000 .
C3 C4 1.418(4) .
C3 Fe1 2.048(2) .
C3 H3 1.0000 .
C4 C5 1.424(3) .
C4 Fe1 2.052(2) .
C4 H4 1.0000 .
C5 Fe1 2.047(2) .
C5 H5 1.0000 .
C6 N2 1.419(3) .
C6 C7 1.433(3) .
C6 C10 1.436(3) .
C6 Fe1 2.071(2) .
C7 C8 1.421(3) .
C7 Fe1 2.035(2) .
C7 H7 1.0000 .
C8 C9 1.417(3) .
C8 Fe1 2.036(2) .
C8 H8 1.0000 .
C9 C10 1.427(3) .
C9 Fe1 2.035(2) .
C9 H9 1.0000 .
C10 Fe1 2.042(2) .
C10 H10 1.0000 .
C14 C16 1.528(3) .
C14 C15 1.540(3) .
C14 P1 1.871(2) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.524(3) .
C17 C19 1.528(3) .
C17 P2 1.870(2) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.528(3) .
C20 C22 1.535(3) .
C20 P2 1.863(2) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O1 1.460(3) .
C23 C24 1.526(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.536(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.522(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O1 1.446(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
N1 P1 1.6850(19) .
N1 Sc1 2.0977(18) .
N2 P2 1.6850(18) .
N2 Sc1 2.1185(19) .
P1 C11A 1.770(10) .
P1 C11B 1.966(8) .
P1 Sc1 3.0782(7) .
P2 Sc1 2.9097(7) 2_766
P2 Sc1 3.1737(7) .
Sc1 O1 2.2417(15) .
Sc1 P2 2.9097(7) 2_766
Sc1 Sc1 3.2026(8) 2_766
Sc1 H27 1.93(2) .
C11A C12A 1.539(12) .
C11A C13A 1.541(12) .
C11A H11A 1.0000 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C11B C12B 1.521(9) .
C11B C13B 1.536(10) .
C11B H11B 1.0000 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -179.6(2) . .
C5 C1 C2 C3 -0.6(3) . .
Fe1 C1 C2 C3 -59.78(16) . .
N1 C1 C2 Fe1 -119.8(2) . .
C5 C1 C2 Fe1 59.21(16) . .
C1 C2 C3 C4 0.5(3) . .
Fe1 C2 C3 C4 -59.42(17) . .
C1 C2 C3 Fe1 59.91(16) . .
C2 C3 C4 C5 -0.2(3) . .
Fe1 C3 C4 C5 -58.92(17) . .
C2 C3 C4 Fe1 58.71(16) . .
C3 C4 C5 C1 -0.1(3) . .
Fe1 C4 C5 C1 -59.14(16) . .
C3 C4 C5 Fe1 59.00(17) . .
N1 C1 C5 C4 179.5(2) . .
C2 C1 C5 C4 0.4(3) . .
Fe1 C1 C5 C4 59.26(17) . .
N1 C1 C5 Fe1 120.2(2) . .
C2 C1 C5 Fe1 -58.83(16) . .
N2 C6 C7 C8 179.8(2) . .
C10 C6 C7 C8 1.5(3) . .
Fe1 C6 C7 C8 59.58(16) . .
N2 C6 C7 Fe1 120.2(2) . .
C10 C6 C7 Fe1 -58.06(15) . .
C6 C7 C8 C9 -1.5(3) . .
Fe1 C7 C8 C9 58.89(17) . .
C6 C7 C8 Fe1 -60.41(16) . .
C7 C8 C9 C10 0.9(3) . .
Fe1 C8 C9 C10 59.74(16) . .
C7 C8 C9 Fe1 -58.85(16) . .
C8 C9 C10 C6 0.1(3) . .
Fe1 C9 C10 C6 59.74(16) . .
C8 C9 C10 Fe1 -59.68(16) . .
N2 C6 C10 C9 -179.3(2) . .
C7 C6 C10 C9 -1.0(3) . .
Fe1 C6 C10 C9 -58.86(16) . .
N2 C6 C10 Fe1 -120.4(2) . .
C7 C6 C10 Fe1 57.89(15) . .
O1 C23 C24 C25 -17.1(2) . .
C23 C24 C25 C26 -7.6(2) . .
C24 C25 C26 O1 30.0(2) . .
C2 C1 N1 P1 -71.7(3) . .
C5 C1 N1 P1 109.4(2) . .
Fe1 C1 N1 P1 -161.35(12) . .
C2 C1 N1 Sc1 97.5(3) . .
C5 C1 N1 Sc1 -81.3(3) . .
Fe1 C1 N1 Sc1 7.9(3) . .
C7 C6 N2 P2 62.2(3) . .
C10 C6 N2 P2 -119.8(2) . .
Fe1 C6 N2 P2 151.96(13) . .
C7 C6 N2 Sc1 -117.0(2) . .
C10 C6 N2 Sc1 60.9(3) . .
Fe1 C6 N2 Sc1 -27.3(3) . .
C1 N1 P1 C11A -54.5(4) . .
Sc1 N1 P1 C11A 134.2(4) . .
C1 N1 P1 C14 55.7(2) . .
Sc1 N1 P1 C14 -115.67(11) . .
C1 N1 P1 C11B -51.8(3) . .
Sc1 N1 P1 C11B 136.8(3) . .
C1 N1 P1 Sc1 171.3(2) . .
C16 C14 P1 N1 61.74(18) . .
C15 C14 P1 N1 -176.55(16) . .
C16 C14 P1 C11A -176.3(3) . .
C15 C14 P1 C11A -54.6(3) . .
C16 C14 P1 C11B 165.9(3) . .
C15 C14 P1 C11B -72.4(3) . .
C16 C14 P1 Sc1 19.62(19) . .
C15 C14 P1 Sc1 141.33(14) . .
C6 N2 P2 C20 -58.27(19) . .
Sc1 N2 P2 C20 121.08(10) . .
C6 N2 P2 C17 50.72(19) . .
Sc1 N2 P2 C17 -129.93(10) . .
C6 N2 P2 Sc1 177.20(15) . 2_766
Sc1 N2 P2 Sc1 -3.45(9) . 2_766
C6 N2 P2 Sc1 -179.4(2) . .
C21 C20 P2 N2 -57.40(18) . .
C22 C20 P2 N2 -179.82(15) . .
C21 C20 P2 C17 -170.91(16) . .
C22 C20 P2 C17 66.67(17) . .
C21 C20 P2 Sc1 57.01(18) . 2_766
C22 C20 P2 Sc1 -65.41(17) . 2_766
C21 C20 P2 Sc1 -17.94(19) . .
C22 C20 P2 Sc1 -140.36(13) . .
C18 C17 P2 N2 50.09(18) . .
C19 C17 P2 N2 -75.72(19) . .
C18 C17 P2 C20 164.42(16) . .
C19 C17 P2 C20 38.6(2) . .
C18 C17 P2 Sc1 -64.81(17) . 2_766
C19 C17 P2 Sc1 169.38(15) . 2_766
C18 C17 P2 Sc1 13.1(2) . .
C19 C17 P2 Sc1 -112.68(17) . .
C1 N1 Sc1 N2 -25.3(2) . .
P1 N1 Sc1 N2 145.05(10) . .
C1 N1 Sc1 O1 75.1(2) . .
P1 N1 Sc1 O1 -114.55(9) . .
C1 N1 Sc1 P2 172.00(18) . 2_766
P1 N1 Sc1 P2 -17.67(11) . 2_766
C1 N1 Sc1 P1 -170.3(3) . .
C1 N1 Sc1 P2 -44.8(2) . .
P1 N1 Sc1 P2 125.50(8) . .
C1 N1 Sc1 Sc1 -116.61(18) . 2_766
P1 N1 Sc1 Sc1 53.72(16) . 2_766
C6 N2 Sc1 N1 34.96(18) . .
P2 N2 Sc1 N1 -144.36(10) . .
C6 N2 Sc1 O1 -63.66(17) . .
P2 N2 Sc1 O1 117.02(9) . .
C6 N2 Sc1 P2 -174.64(12) . 2_766
P2 N2 Sc1 P2 6.04(16) . 2_766
C6 N2 Sc1 P1 55.76(18) . .
P2 N2 Sc1 P1 -123.56(8) . .
C6 N2 Sc1 P2 179.3(2) . .
C6 N2 Sc1 Sc1 -177.59(17) . 2_766
P2 N2 Sc1 Sc1 3.09(8) . 2_766
C11A P1 Sc1 N1 -74.1(5) . .
C14 P1 Sc1 N1 81.91(13) . .
C11B P1 Sc1 N1 -56.4(3) . .
N1 P1 Sc1 N2 -42.57(12) . .
C11A P1 Sc1 N2 -116.6(5) . .
C14 P1 Sc1 N2 39.34(11) . .
C11B P1 Sc1 N2 -99.0(3) . .
N1 P1 Sc1 O1 72.27(11) . .
C11A P1 Sc1 O1 -1.8(5) . .
C14 P1 Sc1 O1 154.18(10) . .
C11B P1 Sc1 O1 15.9(3) . .
N1 P1 Sc1 P2 163.35(10) . 2_766
C11A P1 Sc1 P2 89.3(5) . 2_766
C14 P1 Sc1 P2 -114.74(9) . 2_766
C11B P1 Sc1 P2 107.0(3) . 2_766
N1 P1 Sc1 P2 -77.63(11) . .
C11A P1 Sc1 P2 -151.7(5) . .
C14 P1 Sc1 P2 4.28(10) . .
C11B P1 Sc1 P2 -134.0(3) . .
N1 P1 Sc1 Sc1 -148.71(11) . 2_766
C11A P1 Sc1 Sc1 137.2(5) . 2_766
C14 P1 Sc1 Sc1 -66.80(9) . 2_766
C11B P1 Sc1 Sc1 154.9(3) . 2_766
N2 P2 Sc1 N1 42.50(12) . .
C20 P2 Sc1 N1 -34.70(11) . .
C17 P2 Sc1 N1 110.72(11) . .
Sc1 P2 Sc1 N1 -141.29(7) 2_766 .
C20 P2 Sc1 N2 -77.20(13) . .
C17 P2 Sc1 N2 68.22(13) . .
Sc1 P2 Sc1 N2 176.21(10) 2_766 .
N2 P2 Sc1 O1 -70.41(11) . .
C20 P2 Sc1 O1 -147.61(10) . .
C17 P2 Sc1 O1 -2.19(10) . .
Sc1 P2 Sc1 O1 105.80(5) 2_766 .
N2 P2 Sc1 P2 -176.21(10) . 2_766
C20 P2 Sc1 P2 106.58(9) . 2_766
C17 P2 Sc1 P2 -107.99(9) . 2_766
Sc1 P2 Sc1 P2 0.0 2_766 2_766
N2 P2 Sc1 P1 78.99(10) . .
C20 P2 Sc1 P1 1.78(10) . .
C17 P2 Sc1 P1 147.20(9) . .
Sc1 P2 Sc1 P1 -104.80(3) 2_766 .
N2 P2 Sc1 Sc1 -176.21(10) . 2_766
C20 P2 Sc1 Sc1 106.58(9) . 2_766
C17 P2 Sc1 Sc1 -107.99(9) . 2_766
C1 C2 Fe1 C7 123.57(14) . .
C3 C2 Fe1 C7 -116.94(15) . .
C1 C2 Fe1 C9 -170.8(3) . .
C3 C2 Fe1 C9 -51.3(4) . .
C1 C2 Fe1 C8 163.26(13) . .
C3 C2 Fe1 C8 -77.25(18) . .
C1 C2 Fe1 C10 50.3(3) . .
C3 C2 Fe1 C10 169.81(19) . .
C1 C2 Fe1 C5 -38.13(13) . .
C3 C2 Fe1 C5 81.36(15) . .
C1 C2 Fe1 C3 -119.5(2) . .
C3 C2 Fe1 C1 119.5(2) . .
C1 C2 Fe1 C4 -81.97(15) . .
C3 C2 Fe1 C4 37.52(15) . .
C1 C2 Fe1 C6 81.25(15) . .
C3 C2 Fe1 C6 -159.25(14) . .
C8 C7 Fe1 C2 127.84(14) . .
C6 C7 Fe1 C2 -112.74(14) . .
C8 C7 Fe1 C9 -37.34(14) . .
C6 C7 Fe1 C9 82.08(14) . .
C6 C7 Fe1 C8 119.42(19) . .
C8 C7 Fe1 C10 -81.47(15) . .
C6 C7 Fe1 C10 37.95(13) . .
C8 C7 Fe1 C5 -164.3(3) . .
C6 C7 Fe1 C5 -44.9(4) . .
C8 C7 Fe1 C3 85.68(16) . .
C6 C7 Fe1 C3 -154.89(13) . .
C8 C7 Fe1 C1 168.57(13) . .
C6 C7 Fe1 C1 -72.01(16) . .
C8 C7 Fe1 C4 55.8(3) . .
C6 C7 Fe1 C4 175.2(2) . .
C8 C7 Fe1 C6 -119.42(19) . .
C8 C9 Fe1 C2 -32.8(4) . .
C10 C9 Fe1 C2 -151.5(3) . .
C8 C9 Fe1 C7 37.46(14) . .
C10 C9 Fe1 C7 -81.21(15) . .
C10 C9 Fe1 C8 -118.7(2) . .
C8 C9 Fe1 C10 118.7(2) . .
C8 C9 Fe1 C5 -159.68(13) . .
C10 C9 Fe1 C5 81.65(16) . .
C8 C9 Fe1 C3 -73.66(18) . .
C10 C9 Fe1 C3 167.68(14) . .
C8 C9 Fe1 C1 160.97(19) . .
C10 C9 Fe1 C1 42.3(3) . .
C8 C9 Fe1 C4 -115.85(15) . .
C10 C9 Fe1 C4 125.49(14) . .
C8 C9 Fe1 C6 81.35(14) . .
C10 C9 Fe1 C6 -37.32(14) . .
C9 C8 Fe1 C2 169.89(13) . .
C7 C8 Fe1 C2 -70.23(17) . .
C9 C8 Fe1 C7 -119.88(19) . .
C7 C8 Fe1 C9 119.88(19) . .
C9 C8 Fe1 C10 -38.21(13) . .
C7 C8 Fe1 C10 81.67(14) . .
C9 C8 Fe1 C5 47.8(3) . .
C7 C8 Fe1 C5 167.7(2) . .
C9 C8 Fe1 C3 127.19(14) . .
C7 C8 Fe1 C3 -112.93(14) . .
C9 C8 Fe1 C1 -152.4(3) . .
C7 C8 Fe1 C1 -32.5(3) . .
C9 C8 Fe1 C4 84.41(16) . .
C7 C8 Fe1 C4 -155.71(14) . .
C9 C8 Fe1 C6 -82.22(14) . .
C7 C8 Fe1 C6 37.66(14) . .
C9 C10 Fe1 C2 164.76(19) . .
C6 C10 Fe1 C2 44.8(3) . .
C9 C10 Fe1 C7 82.05(15) . .
C6 C10 Fe1 C7 -37.95(13) . .
C6 C10 Fe1 C9 -120.0(2) . .
C9 C10 Fe1 C8 37.99(14) . .
C6 C10 Fe1 C8 -82.02(14) . .
C9 C10 Fe1 C5 -117.17(15) . .
C6 C10 Fe1 C5 122.83(13) . .
C9 C10 Fe1 C3 -44.1(5) . .
C6 C10 Fe1 C3 -164.1(4) . .
C9 C10 Fe1 C1 -160.54(14) . .
C6 C10 Fe1 C1 79.46(15) . .
C9 C10 Fe1 C4 -76.54(18) . .
C6 C10 Fe1 C4 163.45(13) . .
C9 C10 Fe1 C6 120.0(2) . .
C4 C5 Fe1 C2 -81.68(15) . .
C1 C5 Fe1 C2 38.11(13) . .
C4 C5 Fe1 C7 -155.4(3) . .
C1 C5 Fe1 C7 -35.6(4) . .
C4 C5 Fe1 C9 85.30(16) . .
C1 C5 Fe1 C9 -154.91(13) . .
C4 C5 Fe1 C8 50.8(3) . .
C1 C5 Fe1 C8 170.6(2) . .
C4 C5 Fe1 C10 128.35(14) . .
C1 C5 Fe1 C10 -111.86(14) . .
C4 C5 Fe1 C3 -37.33(14) . .
C1 C5 Fe1 C3 82.46(14) . .
C4 C5 Fe1 C1 -119.8(2) . .
C1 C5 Fe1 C4 119.8(2) . .
C4 C5 Fe1 C6 170.40(14) . .
C1 C5 Fe1 C6 -69.81(16) . .
C4 C3 Fe1 C2 119.1(2) . .
C4 C3 Fe1 C7 -161.08(14) . .
C2 C3 Fe1 C7 79.80(17) . .
C4 C3 Fe1 C9 -75.98(18) . .
C2 C3 Fe1 C9 164.90(15) . .
C4 C3 Fe1 C8 -117.45(15) . .
C2 C3 Fe1 C8 123.43(15) . .
C4 C3 Fe1 C10 -40.4(5) . .
C2 C3 Fe1 C10 -159.5(4) . .
C4 C3 Fe1 C5 37.51(14) . .
C2 C3 Fe1 C5 -81.61(15) . .
C4 C3 Fe1 C1 81.54(15) . .
C2 C3 Fe1 C1 -37.58(15) . .
C2 C3 Fe1 C4 -119.1(2) . .
C4 C3 Fe1 C6 162.23(18) . .
C2 C3 Fe1 C6 43.1(3) . .
N1 C1 Fe1 C2 121.5(3) . .
C5 C1 Fe1 C2 -118.64(19) . .
N1 C1 Fe1 C7 47.5(2) . .
C2 C1 Fe1 C7 -74.05(16) . .
C5 C1 Fe1 C7 167.32(13) . .
N1 C1 Fe1 C9 -64.0(3) . .
C2 C1 Fe1 C9 174.52(19) . .
C5 C1 Fe1 C9 55.9(3) . .
N1 C1 Fe1 C8 72.4(4) . .
C2 C1 Fe1 C8 -49.2(3) . .
C5 C1 Fe1 C8 -167.8(3) . .
N1 C1 Fe1 C10 -34.0(2) . .
C2 C1 Fe1 C10 -155.54(13) . .
C5 C1 Fe1 C10 85.82(15) . .
N1 C1 Fe1 C5 -119.8(3) . .
C2 C1 Fe1 C5 118.64(19) . .
N1 C1 Fe1 C3 159.3(2) . .
C2 C1 Fe1 C3 37.80(14) . .
C5 C1 Fe1 C3 -80.84(14) . .
N1 C1 Fe1 C4 -157.2(2) . .
C2 C1 Fe1 C4 81.30(15) . .
C5 C1 Fe1 C4 -37.33(14) . .
N1 C1 Fe1 C6 7.5(2) . .
C2 C1 Fe1 C6 -113.98(14) . .
C5 C1 Fe1 C6 127.39(13) . .
C3 C4 Fe1 C2 -38.11(14) . .
C5 C4 Fe1 C2 81.56(15) . .
C3 C4 Fe1 C7 42.2(3) . .
C5 C4 Fe1 C7 161.8(2) . .
C3 C4 Fe1 C9 125.67(15) . .
C5 C4 Fe1 C9 -114.67(15) . .
C3 C4 Fe1 C8 81.82(16) . .
C5 C4 Fe1 C8 -158.51(14) . .
C3 C4 Fe1 C10 168.54(14) . .
C5 C4 Fe1 C10 -71.79(17) . .
C3 C4 Fe1 C5 -119.7(2) . .
C5 C4 Fe1 C3 119.7(2) . .
C3 C4 Fe1 C1 -82.12(15) . .
C5 C4 Fe1 C1 37.54(14) . .
C3 C4 Fe1 C6 -149.2(3) . .
C5 C4 Fe1 C6 -29.6(4) . .
N2 C6 Fe1 C2 -39.0(2) . .
C7 C6 Fe1 C2 83.05(15) . .
C10 C6 Fe1 C2 -158.03(13) . .
N2 C6 Fe1 C7 -122.1(2) . .
C10 C6 Fe1 C7 118.92(19) . .
N2 C6 Fe1 C9 156.4(2) . .
C7 C6 Fe1 C9 -81.48(15) . .
C10 C6 Fe1 C9 37.44(14) . .
N2 C6 Fe1 C8 -159.8(2) . .
C7 C6 Fe1 C8 -37.69(14) . .
C10 C6 Fe1 C8 81.23(15) . .
N2 C6 Fe1 C10 119.0(2) . .
C7 C6 Fe1 C10 -118.92(19) . .
N2 C6 Fe1 C5 42.2(2) . .
C7 C6 Fe1 C5 164.25(13) . .
C10 C6 Fe1 C5 -76.83(16) . .
N2 C6 Fe1 C3 -69.1(3) . .
C7 C6 Fe1 C3 52.9(2) . .
C10 C6 Fe1 C3 171.86(19) . .
N2 C6 Fe1 C1 2.8(2) . .
C7 C6 Fe1 C1 124.91(14) . .
C10 C6 Fe1 C1 -116.17(14) . .
N2 C6 Fe1 C4 65.3(4) . .
C7 C6 Fe1 C4 -172.7(3) . .
C10 C6 Fe1 C4 -53.7(4) . .
C25 C26 O1 C23 -41.9(2) . .
C25 C26 O1 Sc1 150.67(15) . .
C24 C23 O1 C26 36.9(2) . .
C24 C23 O1 Sc1 -155.17(14) . .
N1 Sc1 O1 C26 13.54(18) . .
N2 Sc1 O1 C26 113.30(17) . .
P2 Sc1 O1 C26 -98.35(16) 2_766 .
P1 Sc1 O1 C26 -16.36(17) . .
P2 Sc1 O1 C26 141.18(16) . .
Sc1 Sc1 O1 C26 -159.60(15) 2_766 .
N1 Sc1 O1 C23 -151.50(16) . .
N2 Sc1 O1 C23 -51.74(16) . .
P2 Sc1 O1 C23 96.61(16) 2_766 .
P1 Sc1 O1 C23 178.61(15) . .
P2 Sc1 O1 C23 -23.85(17) . .
Sc1 Sc1 O1 C23 35.36(17) 2_766 .
N1 P1 C11A C12A -64.2(6) . .
C14 P1 C11A C12A -179.1(5) . .
C11B P1 C11A C12A -72.6(16) . .
Sc1 P1 C11A C12A -20.1(9) . .
N1 P1 C11A C13A 59.1(8) . .
C14 P1 C11A C13A -55.8(7) . .
C11B P1 C11A C13A 50.7(15) . .
Sc1 P1 C11A C13A 103.2(7) . .
N1 P1 C11B C12B -150.0(4) . .
C11A P1 C11B C12B 22.5(14) . .
C14 P1 C11B C12B 99.6(5) . .
Sc1 P1 C11B C12B -116.9(4) . .
N1 P1 C11B C13B 81.8(5) . .
C11A P1 C11B C13B -105.8(19) . .
C14 P1 C11B C13B -28.7(5) . .
Sc1 P1 C11B C13B 114.8(4) . .
