#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:15:28 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128443.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_7128443
loop_
_publ_author_name
'Deng, Peng'
'Shi, Xianghui'
'Gong, Xun'
'Cheng, Jianhua'
_publ_section_title
;
 Trinuclear scandium methylidyne complexes stabilized by
 pentamethylcyclopentadienyl ligands.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6436
_journal_page_last               6439
_journal_paper_doi               10.1039/d1cc01645h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C34  H55  O3  Sc3'
_chemical_formula_sum            'C34 H55 O3 Sc3'
_chemical_formula_weight         646.66
_chemical_name_common            '[(Cp*)Sc(OMe)]3(CH)'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.449(2)
_cell_angle_beta                 90.296(2)
_cell_angle_gamma                100.656(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4677(5)
_cell_length_b                   11.4252(6)
_cell_length_c                   18.6662(9)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.45
_cell_volume                     1774.63(16)
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61814
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLock
_exptl_crystal_F_000             692
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0581
_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)+(0.1063P)²+1.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5179
_reflns_number_total             6187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01645h2.cif
_cod_data_source_block           Deng03-2020
_cod_depositor_comments
'Adding full bibliography for 7128441--7128448.cif.'
_cod_database_code               7128443
_shelx_shelxl_version_number     2018/3
_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.

;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_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_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
C1 C 0.9099(4) 0.2107(3) 0.25082(15) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.4709(5) 0.1539(4) 0.3685(2) 0.0500(10) Uani 1 1 d . . . . .
H2A H 0.466015 0.219110 0.402310 0.075 Uiso 1 1 calc R U . . .
H2B H 0.395981 0.157322 0.328670 0.075 Uiso 1 1 calc R U . . .
H2C H 0.441199 0.077514 0.392990 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4498(5) 0.0858(4) 0.1574(2) 0.0542(11) Uani 1 1 d . . . . .
H3A H 0.435702 0.123777 0.111503 0.081 Uiso 1 1 calc R U . . .
H3B H 0.414864 -0.000578 0.152498 0.081 Uiso 1 1 calc R U . . .
H3C H 0.385316 0.116404 0.194088 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5662(5) 0.4413(4) 0.2252(2) 0.0545(11) Uani 1 1 d . . . . .
H4A H 0.554305 0.483102 0.270294 0.082 Uiso 1 1 calc R U . . .
H4B H 0.592854 0.499388 0.186739 0.082 Uiso 1 1 calc R U . . .
H4C H 0.465172 0.387307 0.213459 0.082 Uiso 1 1 calc R U . . .
C10 C 1.0443(4) 0.4376(3) 0.37687(18) 0.0323(7) Uani 1 1 d . . . . .
C11 C 0.9727(5) 0.3587(3) 0.43020(18) 0.0395(9) Uani 1 1 d . . . . .
C12 C 0.8260(5) 0.3895(3) 0.44914(18) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.8045(4) 0.4879(3) 0.4074(2) 0.0396(9) Uani 1 1 d . . . . .
C14 C 0.9401(4) 0.5182(3) 0.36260(18) 0.0322(7) Uani 1 1 d . . . . .
C15 C 1.2050(5) 0.4391(4) 0.3431(3) 0.0561(11) Uani 1 1 d . . . . .
H15A H 1.225422 0.502938 0.307669 0.084 Uiso 1 1 calc R U . . .
H15B H 1.288944 0.453072 0.380126 0.084 Uiso 1 1 calc R U . . .
H15C H 1.205554 0.362376 0.319374 0.084 Uiso 1 1 calc R U . . .
C16 C 1.0446(7) 0.2609(4) 0.4638(3) 0.0669(14) Uani 1 1 d . . . . .
H16A H 1.147739 0.257271 0.441129 0.100 Uiso 1 1 calc R U . . .
H16B H 1.061623 0.277300 0.515164 0.100 Uiso 1 1 calc R U . . .
H16C H 0.971259 0.184514 0.457009 0.100 Uiso 1 1 calc R U . . .
C17 C 0.7184(7) 0.3289(5) 0.5075(2) 0.0713(16) Uani 1 1 d . . . . .
H17A H 0.622600 0.365321 0.511107 0.107 Uiso 1 1 calc R U . . .
H17B H 0.685983 0.244009 0.495811 0.107 Uiso 1 1 calc R U . . .
H17C H 0.776648 0.338029 0.553244 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6650(5) 0.5509(5) 0.4143(3) 0.0669(14) Uani 1 1 d . . . . .
H18A H 0.676381 0.616087 0.379802 0.100 Uiso 1 1 calc R U . . .
H18B H 0.564897 0.494587 0.404527 0.100 Uiso 1 1 calc R U . . .
H18C H 0.662557 0.583098 0.462979 0.100 Uiso 1 1 calc R U . . .
C19 C 0.9689(6) 0.6194(3) 0.3103(2) 0.0554(11) Uani 1 1 d . . . . .
H19A H 1.071615 0.620686 0.286115 0.083 Uiso 1 1 calc R U . . .
H19B H 0.881832 0.608627 0.274697 0.083 Uiso 1 1 calc R U . . .
H19C H 0.971937 0.694893 0.336069 0.083 Uiso 1 1 calc R U . . .
C20 C 0.8780(4) -0.0839(3) 0.32161(19) 0.0332(7) Uani 1 1 d . . . . .
C21 C 0.7242(4) -0.1076(3) 0.35264(18) 0.0331(8) Uani 1 1 d . . . . .
C22 C 0.6111(4) -0.1517(3) 0.2982(2) 0.0344(8) Uani 1 1 d . . . . .
C23 C 0.6963(5) -0.1543(3) 0.23340(19) 0.0379(8) Uani 1 1 d . . . . .
C24 C 0.8599(5) -0.1123(3) 0.24773(19) 0.0369(8) Uani 1 1 d . . . . .
C25 C 1.0345(5) -0.0413(4) 0.3606(3) 0.0555(12) Uani 1 1 d . . . . .
H25A H 1.123175 -0.031937 0.326311 0.083 Uiso 1 1 calc R U . . .
H25B H 1.031896 0.035499 0.383866 0.083 Uiso 1 1 calc R U . . .
H25C H 1.050234 -0.099646 0.396846 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6864(6) -0.0918(4) 0.4308(2) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.570314 -0.114564 0.438090 0.081 Uiso 1 1 calc R U . . .
H26B H 0.742512 -0.142292 0.460043 0.081 Uiso 1 1 calc R U . . .
H26C H 0.722000 -0.008216 0.444919 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4338(5) -0.1931(4) 0.3089(3) 0.0611(13) Uani 1 1 d . . . . .
H27A H 0.382526 -0.219274 0.262899 0.092 Uiso 1 1 calc R U . . .
H27B H 0.416527 -0.259699 0.342529 0.092 Uiso 1 1 calc R U . . .
H27C H 0.386882 -0.127464 0.328387 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6238(7) -0.1976(4) 0.1618(2) 0.0627(13) Uani 1 1 d . . . . .
H28A H 0.507207 -0.221886 0.166593 0.094 Uiso 1 1 calc R U . . .
H28B H 0.647334 -0.133231 0.126833 0.094 Uiso 1 1 calc R U . . .
H28C H 0.669880 -0.265673 0.145433 0.094 Uiso 1 1 calc R U . . .
C29 C 0.9968(6) -0.1052(4) 0.1959(3) 0.0642(13) Uani 1 1 d . . . . .
H29A H 1.098091 -0.072238 0.220395 0.096 Uiso 1 1 calc R U . . .
H29B H 1.001285 -0.185085 0.177515 0.096 Uiso 1 1 calc R U . . .
H29C H 0.980266 -0.053539 0.155894 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9699(4) 0.2581(3) 0.05968(17) 0.0333(8) Uani 1 1 d . . . . .
C31 C 0.8138(4) 0.2318(3) 0.03048(17) 0.0329(7) Uani 1 1 d . . . . .
C32 C 0.7431(4) 0.3342(3) 0.03738(16) 0.0320(7) Uani 1 1 d . . . . .
C33 C 0.8572(4) 0.4248(3) 0.07071(16) 0.0317(7) Uani 1 1 d . . . . .
C34 C 0.9977(4) 0.3776(3) 0.08499(17) 0.0344(8) Uani 1 1 d . . . . .
C35 C 1.0886(6) 0.1761(5) 0.0601(3) 0.0607(12) Uani 1 1 d . . . . .
H35A H 1.188115 0.215846 0.083639 0.091 Uiso 1 1 calc R U . . .
H35B H 1.043888 0.103590 0.086218 0.091 Uiso 1 1 calc R U . . .
H35C H 1.111699 0.155290 0.010711 0.091 Uiso 1 1 calc R U . . .
C36 C 0.7364(6) 0.1165(4) -0.0047(2) 0.0568(11) Uani 1 1 d . . . . .
H36A H 0.627328 0.121894 -0.020344 0.085 Uiso 1 1 calc R U . . .
H36B H 0.799846 0.100997 -0.046343 0.085 Uiso 1 1 calc R U . . .
H36C H 0.731579 0.051391 0.029530 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5771(5) 0.3447(4) 0.0119(2) 0.0507(10) Uani 1 1 d . . . . .
H37A H 0.523945 0.268550 -0.009136 0.076 Uiso 1 1 calc R U . . .
H37B H 0.514199 0.365129 0.052459 0.076 Uiso 1 1 calc R U . . .
H37C H 0.585299 0.407109 -0.024351 0.076 Uiso 1 1 calc R U . . .
C38 C 0.8386(6) 0.5511(3) 0.0854(2) 0.0519(11) Uani 1 1 d . . . . .
H38A H 0.730678 0.561416 0.070883 0.078 Uiso 1 1 calc R U . . .
H38B H 0.853910 0.568525 0.136753 0.078 Uiso 1 1 calc R U . . .
H38C H 0.918998 0.605572 0.058266 0.078 Uiso 1 1 calc R U . . .
C39 C 1.1503(5) 0.4446(5) 0.1178(2) 0.0624(13) Uani 1 1 d . . . . .
H39A H 1.228527 0.391553 0.121834 0.094 Uiso 1 1 calc R U . . .
H39B H 1.194124 0.512318 0.087453 0.094 Uiso 1 1 calc R U . . .
H39C H 1.127896 0.473611 0.165533 0.094 Uiso 1 1 calc R U . . .
O1 O 0.6289(3) 0.16501(19) 0.34164(11) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.6134(3) 0.11147(19) 0.17771(12) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.6900(3) 0.37520(19) 0.23239(11) 0.0277(5) Uani 1 1 d . . . . .
Sc1 Sc 0.79858(7) 0.31902(5) 0.32305(3) 0.02225(18) Uani 1 1 d . . . . .
Sc2 Sc 0.72441(7) 0.05874(5) 0.26854(3) 0.02360(19) Uani 1 1 d . . . . .
Sc3 Sc 0.78333(7) 0.26566(5) 0.16075(3) 0.02308(18) Uani 1 1 d . . . . .
H1 H 1.031(5) 0.221(4) 0.258(2) 0.053(12) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sc2 C1 Sc3 91.99(12) . . ?
Sc2 C1 Sc1 91.69(12) . . ?
Sc3 C1 Sc1 91.40(12) . . ?
C11 C10 C14 107.8(3) . . ?
C11 C10 C15 126.3(4) . . ?
C14 C10 C15 125.8(4) . . ?
C11 C10 Sc1 73.39(18) . . ?
C14 C10 Sc1 73.58(17) . . ?
C15 C10 Sc1 120.5(2) . . ?
C12 C11 C10 108.5(3) . . ?
C12 C11 C16 125.4(4) . . ?
C10 C11 C16 126.1(4) . . ?
C12 C11 Sc1 74.0(2) . . ?
C10 C11 Sc1 73.39(18) . . ?
C16 C11 Sc1 120.8(2) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 C17 124.0(4) . . ?
C13 C12 C17 127.9(4) . . ?
C11 C12 Sc1 73.18(19) . . ?
C13 C12 Sc1 73.32(19) . . ?
C17 C12 Sc1 121.8(2) . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 C18 124.4(4) . . ?
C14 C13 C18 127.6(4) . . ?
C12 C13 Sc1 73.55(19) . . ?
C14 C13 Sc1 73.29(18) . . ?
C18 C13 Sc1 121.6(3) . . ?
C13 C14 C10 107.6(3) . . ?
C13 C14 C19 126.0(4) . . ?
C10 C14 C19 126.4(4) . . ?
C13 C14 Sc1 73.44(18) . . ?
C10 C14 Sc1 73.17(17) . . ?
C19 C14 Sc1 120.0(2) . . ?
C21 C20 C24 107.7(3) . . ?
C21 C20 C25 126.2(4) . . ?
C24 C20 C25 126.0(4) . . ?
C21 C20 Sc2 73.41(18) . . ?
C24 C20 Sc2 73.22(19) . . ?
C25 C20 Sc2 121.1(2) . . ?
C20 C21 C22 108.1(3) . . ?
C20 C21 C26 126.0(3) . . ?
C22 C21 C26 125.8(4) . . ?
C20 C21 Sc2 73.50(18) . . ?
C22 C21 Sc2 73.85(18) . . ?
C26 C21 Sc2 119.8(2) . . ?
C21 C22 C23 107.7(3) . . ?
C21 C22 C27 125.5(4) . . ?
C23 C22 C27 126.7(4) . . ?
C21 C22 Sc2 72.94(17) . . ?
C23 C22 Sc2 73.41(18) . . ?
C27 C22 Sc2 121.5(2) . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 C28 126.1(4) . . ?
C22 C23 C28 125.7(4) . . ?
C24 C23 Sc2 73.03(19) . . ?
C22 C23 Sc2 73.52(19) . . ?
C28 C23 Sc2 120.4(2) . . ?
C23 C24 C20 108.3(3) . . ?
C23 C24 C29 127.0(4) . . ?
C20 C24 C29 124.6(4) . . ?
C23 C24 Sc2 74.1(2) . . ?
C20 C24 Sc2 73.52(19) . . ?
C29 C24 Sc2 121.5(2) . . ?
C31 C30 C34 108.1(3) . . ?
C31 C30 C35 125.7(4) . . ?
C34 C30 C35 126.1(4) . . ?
C31 C30 Sc3 73.67(18) . . ?
C34 C30 Sc3 73.25(18) . . ?
C35 C30 Sc3 121.6(2) . . ?
C30 C31 C32 108.4(3) . . ?
C30 C31 C36 126.2(4) . . ?
C32 C31 C36 125.4(4) . . ?
C30 C31 Sc3 73.40(18) . . ?
C32 C31 Sc3 73.38(18) . . ?
C36 C31 Sc3 121.0(2) . . ?
C33 C32 C31 107.8(3) . . ?
C33 C32 C37 126.6(3) . . ?
C31 C32 C37 125.6(3) . . ?
C33 C32 Sc3 73.50(17) . . ?
C31 C32 Sc3 73.50(18) . . ?
C37 C32 Sc3 120.0(2) . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 C38 125.2(3) . . ?
C32 C33 C38 126.8(4) . . ?
C34 C33 Sc3 73.11(17) . . ?
C32 C33 Sc3 73.33(17) . . ?
C38 C33 Sc3 121.7(2) . . ?
C33 C34 C30 107.7(3) . . ?
C33 C34 C39 125.8(4) . . ?
C30 C34 C39 126.5(4) . . ?
C33 C34 Sc3 73.63(18) . . ?
C30 C34 Sc3 73.45(18) . . ?
C39 C34 Sc3 120.8(2) . . ?
C2 O1 Sc2 130.1(2) . . ?
C2 O1 Sc1 129.1(2) . . ?
Sc2 O1 Sc1 95.47(9) . . ?
C3 O2 Sc2 129.2(2) . . ?
C3 O2 Sc3 129.1(2) . . ?
Sc2 O2 Sc3 95.66(9) . . ?
C4 O3 Sc3 131.7(2) . . ?
C4 O3 Sc1 131.2(2) . . ?
Sc3 O3 Sc1 95.51(9) . . ?
O3 Sc1 O1 97.40(9) . . ?
O3 Sc1 C1 86.31(10) . . ?
O1 Sc1 C1 86.10(10) . . ?
O3 Sc1 C10 122.00(11) . . ?
O1 Sc1 C10 140.46(10) . . ?
C1 Sc1 C10 98.60(11) . . ?
O3 Sc1 C11 151.78(11) . . ?
O1 Sc1 C11 107.88(11) . . ?
C1 Sc1 C11 107.30(13) . . ?
C10 Sc1 C11 33.22(12) . . ?
O3 Sc1 C14 96.75(10) . . ?
O1 Sc1 C14 149.90(11) . . ?
C1 Sc1 C14 121.25(12) . . ?
C10 Sc1 C14 33.25(11) . . ?
C11 Sc1 C14 55.02(11) . . ?
O3 Sc1 C13 102.60(12) . . ?
O1 Sc1 C13 117.22(11) . . ?
C1 Sc1 C13 153.08(12) . . ?
C10 Sc1 C13 55.05(12) . . ?
C11 Sc1 C13 54.80(13) . . ?
C14 Sc1 C13 33.27(12) . . ?
O3 Sc1 C12 133.59(12) . . ?
O1 Sc1 C12 96.62(10) . . ?
C1 Sc1 C12 138.68(13) . . ?
C10 Sc1 C12 54.92(12) . . ?
C11 Sc1 C12 32.85(13) . . ?
C14 Sc1 C12 55.05(11) . . ?
C13 Sc1 C12 33.13(13) . . ?
O3 Sc1 Sc3 42.21(6) . . ?
O1 Sc1 Sc3 90.53(6) . . ?
C1 Sc1 Sc3 44.18(8) . . ?
C10 Sc1 Sc3 119.98(8) . . ?
C11 Sc1 Sc3 145.97(10) . . ?
C14 Sc1 Sc3 117.44(8) . . ?
C13 Sc1 Sc3 140.05(10) . . ?
C12 Sc1 Sc3 172.40(9) . . ?
O3 Sc1 Sc2 90.76(6) . . ?
O1 Sc1 Sc2 42.20(6) . . ?
C1 Sc1 Sc2 43.97(8) . . ?
C10 Sc1 Sc2 131.12(8) . . ?
C11 Sc1 Sc2 116.35(9) . . ?
C14 Sc1 Sc2 163.09(9) . . ?
C13 Sc1 Sc2 157.63(10) . . ?
C12 Sc1 Sc2 127.38(9) . . ?
Sc3 Sc1 Sc2 60.066(18) . . ?
O1 Sc2 O2 96.78(9) . . ?
O1 Sc2 C1 86.60(10) . . ?
O2 Sc2 C1 86.23(10) . . ?
O1 Sc2 C24 148.00(10) . . ?
O2 Sc2 C24 113.86(11) . . ?
C1 Sc2 C24 103.71(12) . . ?
O1 Sc2 C21 94.84(10) . . ?
O2 Sc2 C21 143.91(10) . . ?
C1 Sc2 C21 128.57(12) . . ?
C24 Sc2 C21 54.94(12) . . ?
O1 Sc2 C20 115.40(11) . . ?
O2 Sc2 C20 147.07(11) . . ?
C1 Sc2 C20 101.74(11) . . ?
C24 Sc2 C20 33.26(12) . . ?
C21 Sc2 C20 33.09(12) . . ?
O1 Sc2 C22 106.87(11) . . ?
O2 Sc2 C22 110.78(10) . . ?
C1 Sc2 C22 156.22(12) . . ?
C24 Sc2 C22 54.80(12) . . ?
C21 Sc2 C22 33.21(11) . . ?
C20 Sc2 C22 54.95(11) . . ?
O1 Sc2 C23 139.56(11) . . ?
O2 Sc2 C23 96.24(10) . . ?
C1 Sc2 C23 132.39(13) . . ?
C24 Sc2 C23 32.89(12) . . ?
C21 Sc2 C23 54.91(12) . . ?
C20 Sc2 C23 54.87(11) . . ?
C22 Sc2 C23 33.07(12) . . ?
O1 Sc2 Sc1 42.33(6) . . ?
O2 Sc2 Sc1 90.28(6) . . ?
C1 Sc2 Sc1 44.34(8) . . ?
C24 Sc2 Sc1 140.30(9) . . ?
C21 Sc2 Sc1 120.35(8) . . ?
C20 Sc2 Sc1 117.84(8) . . ?
C22 Sc2 Sc1 146.15(9) . . ?
C23 Sc2 Sc1 172.57(9) . . ?
O1 Sc2 Sc3 90.49(6) . . ?
O2 Sc2 Sc3 42.23(6) . . ?
C1 Sc2 Sc3 44.07(8) . . ?
C24 Sc2 Sc3 118.13(8) . . ?
C21 Sc2 Sc3 170.70(9) . . ?
C20 Sc2 Sc3 137.65(8) . . ?
C22 Sc2 Sc3 150.69(9) . . ?
C23 Sc2 Sc3 123.66(8) . . ?
Sc1 Sc2 Sc3 59.904(18) . . ?
O3 Sc3 O2 97.18(9) . . ?
O3 Sc3 C1 86.62(10) . . ?
O2 Sc3 C1 85.98(10) . . ?
O3 Sc3 C34 112.55(11) . . ?
O2 Sc3 C34 148.84(11) . . ?
C1 Sc3 C34 104.25(11) . . ?
O3 Sc3 C30 145.66(10) . . ?
O2 Sc3 C30 116.03(11) . . ?
C1 Sc3 C30 103.40(11) . . ?
C34 Sc3 C30 33.31(12) . . ?
O3 Sc3 C32 108.41(10) . . ?
O2 Sc3 C32 107.68(10) . . ?
C1 Sc3 C32 157.66(12) . . ?
C34 Sc3 C32 55.15(11) . . ?
C30 Sc3 C32 54.94(11) . . ?
O3 Sc3 C33 93.98(10) . . ?
O2 Sc3 C33 140.41(10) . . ?
C1 Sc3 C33 132.65(11) . . ?
C34 Sc3 C33 33.27(12) . . ?
C30 Sc3 C33 55.03(11) . . ?
C32 Sc3 C33 33.18(11) . . ?
O3 Sc3 C31 141.47(10) . . ?
O2 Sc3 C31 95.88(10) . . ?
C1 Sc3 C31 130.42(12) . . ?
C34 Sc3 C31 54.96(11) . . ?
C30 Sc3 C31 32.93(11) . . ?
C32 Sc3 C31 33.12(12) . . ?
C33 Sc3 C31 54.88(11) . . ?
O3 Sc3 Sc1 42.28(6) . . ?
O2 Sc3 Sc1 90.30(6) . . ?
C1 Sc3 Sc1 44.42(8) . . ?
C34 Sc3 Sc1 117.77(8) . . ?
C30 Sc3 Sc1 138.86(8) . . ?
C32 Sc3 Sc1 148.57(9) . . ?
C33 Sc3 Sc1 122.04(8) . . ?
C31 Sc3 Sc1 171.73(9) . . ?
O3 Sc3 Sc2 90.78(6) . . ?
O2 Sc3 Sc2 42.11(6) . . ?
C1 Sc3 Sc2 43.94(8) . . ?
C34 Sc3 Sc2 140.91(9) . . ?
C30 Sc3 Sc2 119.35(8) . . ?
C32 Sc3 Sc2 147.35(8) . . ?
C33 Sc3 Sc2 173.98(9) . . ?
C31 Sc3 Sc2 122.16(8) . . ?
Sc1 Sc3 Sc2 60.030(18) . . ?
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
C1 Sc2 2.144(3) . ?
C1 Sc3 2.149(3) . ?
C1 Sc1 2.158(3) . ?
C2 O1 1.415(4) . ?
C3 O2 1.411(4) . ?
C4 O3 1.407(4) . ?
C10 C11 1.411(5) . ?
C10 C14 1.413(5) . ?
C10 C15 1.500(5) . ?
C10 Sc1 2.467(3) . ?
C11 C12 1.398(6) . ?
C11 C16 1.507(6) . ?
C11 Sc1 2.467(3) . ?
C12 C13 1.412(6) . ?
C12 C17 1.511(5) . ?
C12 Sc1 2.477(3) . ?
C13 C14 1.416(5) . ?
C13 C18 1.497(6) . ?
C13 Sc1 2.474(3) . ?
C14 C19 1.506(5) . ?
C14 Sc1 2.473(3) . ?
C20 C21 1.409(5) . ?
C20 C24 1.415(5) . ?
C20 C25 1.506(5) . ?
C20 Sc2 2.475(3) . ?
C21 C22 1.417(5) . ?
C21 C26 1.512(5) . ?
C21 Sc2 2.474(3) . ?
C22 C23 1.414(5) . ?
C22 C27 1.503(5) . ?
C22 Sc2 2.486(3) . ?
C23 C24 1.403(5) . ?
C23 C28 1.509(5) . ?
C23 Sc2 2.484(3) . ?
C24 C29 1.506(5) . ?
C24 Sc2 2.471(3) . ?
C30 C31 1.406(5) . ?
C30 C34 1.420(5) . ?
C30 C35 1.495(5) . ?
C30 Sc3 2.478(3) . ?
C31 C32 1.414(5) . ?
C31 C36 1.504(5) . ?
C31 Sc3 2.482(3) . ?
C32 C33 1.417(5) . ?
C32 C37 1.508(5) . ?
C32 Sc3 2.480(3) . ?
C33 C34 1.419(5) . ?
C33 C38 1.503(5) . ?
C33 Sc3 2.482(3) . ?
C34 C39 1.499(5) . ?
C34 Sc3 2.475(3) . ?
O1 Sc2 2.083(2) . ?
O1 Sc1 2.088(2) . ?
O2 Sc2 2.081(2) . ?
O2 Sc3 2.086(2) . ?
O3 Sc3 2.081(2) . ?
O3 Sc1 2.084(2) . ?
Sc1 Sc3 3.0829(8) . ?
Sc1 Sc2 3.0868(8) . ?
Sc2 Sc3 3.0879(8) . ?
