#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:15:28 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128444.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_7128444
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         'C36 H57 Br2 Sc3'
_chemical_formula_sum            'C36 H57 Br2 Sc3'
_chemical_formula_weight         784.51
_chemical_name_common            '[(Cp*)Sc](Br)2(CH)(CH2tBu)'
_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                98.580(2)
_cell_angle_beta                 97.778(2)
_cell_angle_gamma                110.900(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1532(7)
_cell_length_b                   11.2183(7)
_cell_length_c                   16.7650(9)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.21
_cell_volume                     1896.9(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0837
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80629
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.679
_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    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             812
_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         0.931
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²+5.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5663
_reflns_number_total             6653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01645h2.cif
_cod_data_source_block           Deng01-2020
_cod_depositor_comments
'Adding full bibliography for 7128441--7128448.cif.'
_cod_database_code               7128444
_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   0.692
_shelx_estimated_absorpt_t_max   0.742
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 0.1698(4) 0.7244(4) 0.2066(3) 0.0223(8) Uani 1 1 d . . . . .
C2 C 0.1642(4) 0.6986(4) 0.3977(3) 0.0265(9) Uani 1 1 d D . . . .
C3 C 0.2467(5) 0.7757(5) 0.4841(3) 0.0346(10) Uani 1 1 d . . . . .
C4 C 0.3781(6) 0.7616(7) 0.4978(3) 0.0560(15) Uani 1 1 d . . . . .
H4A H 0.363555 0.669043 0.492502 0.084 Uiso 1 1 calc R U . . .
H4B H 0.427200 0.796633 0.456653 0.084 Uiso 1 1 calc R U . . .
H4C H 0.428184 0.809952 0.553142 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2692(6) 0.9198(5) 0.4923(3) 0.0526(14) Uani 1 1 d . . . . .
H5A H 0.184513 0.928836 0.483431 0.079 Uiso 1 1 calc R U . . .
H5B H 0.319331 0.968185 0.547638 0.079 Uiso 1 1 calc R U . . .
H5C H 0.318347 0.954866 0.451150 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1733(6) 0.7247(6) 0.5515(3) 0.0537(14) Uani 1 1 d . . . . .
H6A H 0.088294 0.733250 0.543346 0.081 Uiso 1 1 calc R U . . .
H6B H 0.159553 0.632645 0.548019 0.081 Uiso 1 1 calc R U . . .
H6C H 0.225464 0.775875 0.605819 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4146(11) 0.9042(12) 0.0771(7) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C11 C 0.4946(12) 1.0269(11) 0.1329(7) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C12 C 0.4185(12) 1.0998(14) 0.1433(8) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C13 C 0.2944(13) 1.0323(13) 0.0965(9) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C14 C 0.2850(16) 0.9102(12) 0.0546(9) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C15 C 0.4573(11) 0.7986(10) 0.0434(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H15A H 0.382182 0.726441 0.006994 0.068 Uiso 0.546(10) 1 calc R U P A 2
H15B H 0.525515 0.833092 0.012206 0.068 Uiso 0.546(10) 1 calc R U P A 2
H15C H 0.492305 0.766884 0.088929 0.068 Uiso 0.546(10) 1 calc R U P A 2
C16 C 0.6386(10) 1.0645(10) 0.1685(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H16A H 0.664542 0.991886 0.149957 0.068 Uiso 0.546(10) 1 calc R U P A 2
H16B H 0.690956 1.141711 0.149699 0.068 Uiso 0.546(10) 1 calc R U P A 2
H16C H 0.653562 1.084237 0.228796 0.068 Uiso 0.546(10) 1 calc R U P A 2
C17 C 0.4717(11) 1.2379(10) 0.1977(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H17A H 0.563386 1.261768 0.224037 0.068 Uiso 0.546(10) 1 calc R U P A 2
H17B H 0.465946 1.300203 0.163574 0.068 Uiso 0.546(10) 1 calc R U P A 2
H17C H 0.419572 1.239844 0.240103 0.068 Uiso 0.546(10) 1 calc R U P A 2
C18 C 0.1875(11) 1.0852(11) 0.0858(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H18A H 0.108397 1.018031 0.049584 0.068 Uiso 0.546(10) 1 calc R U P A 2
H18B H 0.168045 1.109882 0.139697 0.068 Uiso 0.546(10) 1 calc R U P A 2
H18C H 0.216920 1.162120 0.061357 0.068 Uiso 0.546(10) 1 calc R U P A 2
C19 C 0.1711(10) 0.8123(10) -0.0047(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H19A H 0.191026 0.736145 -0.024610 0.068 Uiso 0.546(10) 1 calc R U P A 2
H19B H 0.095786 0.785432 0.022056 0.068 Uiso 0.546(10) 1 calc R U P A 2
H19C H 0.150358 0.849816 -0.051352 0.068 Uiso 0.546(10) 1 calc R U P A 2
C10' C 0.4828(16) 0.9785(15) 0.1126(9) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C11' C 0.4512(15) 1.0896(18) 0.1418(10) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C12' C 0.3203(18) 1.0577(16) 0.1049(11) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C13' C 0.2711(19) 0.9362(17) 0.0562(11) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C14' C 0.3651(15) 0.8838(14) 0.0596(8) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C15' C 0.3728(14) 0.7590(12) 0.0139(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H15D H 0.458388 0.756547 0.034262 0.071 Uiso 0.454(10) 1 calc R U P A 1
H15E H 0.303236 0.682734 0.023473 0.071 Uiso 0.454(10) 1 calc R U P A 1
H15F H 0.361870 0.757599 -0.045246 0.071 Uiso 0.454(10) 1 calc R U P A 1
C16' C 0.6169(12) 0.9820(13) 0.1334(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H16D H 0.672480 1.063807 0.172497 0.071 Uiso 0.454(10) 1 calc R U P A 1
H16E H 0.614932 0.907907 0.158345 0.071 Uiso 0.454(10) 1 calc R U P A 1
H16F H 0.652346 0.976790 0.083200 0.071 Uiso 0.454(10) 1 calc R U P A 1
C17' C 0.5395(14) 1.2147(12) 0.1992(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H17D H 0.625934 1.211862 0.216108 0.071 Uiso 0.454(10) 1 calc R U P A 1
H17E H 0.548553 1.287389 0.171385 0.071 Uiso 0.454(10) 1 calc R U P A 1
H17F H 0.502212 1.227221 0.247980 0.071 Uiso 0.454(10) 1 calc R U P A 1
C18' C 0.2483(14) 1.1497(14) 0.1117(8) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H18D H 0.304416 1.231358 0.150724 0.071 Uiso 0.454(10) 1 calc R U P A 1
H18E H 0.226554 1.168185 0.057523 0.071 Uiso 0.454(10) 1 calc R U P A 1
H18F H 0.167556 1.108792 0.131318 0.071 Uiso 0.454(10) 1 calc R U P A 1
C19' C 0.1346(13) 0.8681(13) 0.0007(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H19D H 0.124274 0.781018 -0.027690 0.071 Uiso 0.454(10) 1 calc R U P A 1
H19E H 0.067819 0.859981 0.034283 0.071 Uiso 0.454(10) 1 calc R U P A 1
H19F H 0.124242 0.919709 -0.040103 0.071 Uiso 0.454(10) 1 calc R U P A 1
C20 C -0.1494(4) 0.6611(5) 0.2112(3) 0.0350(10) Uani 1 1 d . . . . .
C21 C -0.1266(4) 0.7923(5) 0.2100(3) 0.0357(10) Uani 1 1 d . . . . .
C22 C -0.1160(4) 0.8589(5) 0.2911(3) 0.0329(10) Uani 1 1 d . . . . .
C23 C -0.1323(4) 0.7673(4) 0.3424(3) 0.0283(9) Uani 1 1 d . . . . .
C24 C -0.1528(4) 0.6449(4) 0.2929(3) 0.0312(9) Uani 1 1 d . . . . .
C25 C -0.1816(5) 0.5185(5) 0.3214(4) 0.0461(12) Uani 1 1 d . . . . .
H25A H -0.177738 0.534461 0.380930 0.069 Uiso 1 1 calc R U . . .
H25B H -0.269383 0.456306 0.292818 0.069 Uiso 1 1 calc R U . . .
H25C H -0.116526 0.482375 0.308947 0.069 Uiso 1 1 calc R U . . .
C26 C -0.1774(5) 0.5530(6) 0.1367(3) 0.0544(15) Uani 1 1 d . . . . .
H26A H -0.189515 0.470911 0.154610 0.082 Uiso 1 1 calc R U . . .
H26B H -0.257170 0.542861 0.098927 0.082 Uiso 1 1 calc R U . . .
H26C H -0.103443 0.575292 0.108450 0.082 Uiso 1 1 calc R U . . .
C27 C -0.1213(6) 0.8508(8) 0.1351(3) 0.0616(17) Uani 1 1 d . . . . .
H27A H -0.104001 0.943937 0.151289 0.092 Uiso 1 1 calc R U . . .
H27B H -0.051073 0.840107 0.109208 0.092 Uiso 1 1 calc R U . . .
H27C H -0.205354 0.806481 0.096000 0.092 Uiso 1 1 calc R U . . .
C28 C -0.1011(5) 0.9984(5) 0.3181(4) 0.0464(12) Uani 1 1 d . . . . .
H28A H -0.096146 1.018316 0.377685 0.070 Uiso 1 1 calc R U . . .
H28B H -0.020717 1.056811 0.304858 0.070 Uiso 1 1 calc R U . . .
H28C H -0.176783 1.011055 0.289324 0.070 Uiso 1 1 calc R U . . .
C29 C -0.1365(5) 0.7954(5) 0.4321(3) 0.0404(11) Uani 1 1 d . . . . .
H29A H -0.148632 0.716516 0.454006 0.061 Uiso 1 1 calc R U . . .
H29B H -0.053997 0.865562 0.462274 0.061 Uiso 1 1 calc R U . . .
H29C H -0.209622 0.822455 0.438741 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2483(5) 0.4598(4) 0.1861(3) 0.0331(10) Uani 1 1 d . . . . .
C31 C 0.3816(5) 0.5149(4) 0.2259(3) 0.0342(10) Uani 1 1 d . . . . .
C32 C 0.3888(5) 0.5014(5) 0.3087(3) 0.0352(10) Uani 1 1 d . . . . .
C33 C 0.2599(5) 0.4356(4) 0.3199(3) 0.0315(10) Uani 1 1 d . . . . .
C34 C 0.1730(4) 0.4113(4) 0.2443(3) 0.0301(9) Uani 1 1 d . . . . .
C35 C 0.1948(6) 0.4439(5) 0.0961(3) 0.0469(13) Uani 1 1 d . . . . .
H35A H 0.098912 0.402779 0.085057 0.070 Uiso 1 1 calc R U . . .
H35B H 0.221610 0.529858 0.081704 0.070 Uiso 1 1 calc R U . . .
H35C H 0.229164 0.388875 0.063016 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4960(6) 0.5689(6) 0.1858(4) 0.0548(15) Uani 1 1 d . . . . .
H36A H 0.577631 0.601105 0.227238 0.082 Uiso 1 1 calc R U . . .
H36B H 0.496414 0.499917 0.142582 0.082 Uiso 1 1 calc R U . . .
H36C H 0.488735 0.640823 0.161531 0.082 Uiso 1 1 calc R U . . .
C37 C 0.5127(6) 0.5397(6) 0.3721(4) 0.0558(15) Uani 1 1 d . . . . .
H37A H 0.490324 0.520133 0.424519 0.084 Uiso 1 1 calc R U . . .
H37B H 0.564387 0.490526 0.353337 0.084 Uiso 1 1 calc R U . . .
H37C H 0.564044 0.633480 0.379779 0.084 Uiso 1 1 calc R U . . .
C38 C 0.2235(6) 0.3865(5) 0.3957(3) 0.0433(12) Uani 1 1 d . . . . .
H38A H 0.302111 0.417465 0.439456 0.065 Uiso 1 1 calc R U . . .
H38B H 0.159279 0.419338 0.414254 0.065 Uiso 1 1 calc R U . . .
H38C H 0.185512 0.290814 0.382572 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0268(5) 0.3339(5) 0.2262(4) 0.0454(12) Uani 1 1 d . . . . .
H39A H -0.010457 0.331592 0.169316 0.068 Uiso 1 1 calc R U . . .
H39B H 0.009596 0.244587 0.233413 0.068 Uiso 1 1 calc R U . . .
H39C H -0.013505 0.375278 0.264110 0.068 Uiso 1 1 calc R U . . .
Sc1 Sc 0.31780(7) 0.90479(7) 0.19875(5) 0.02359(19) Uani 1 1 d . . . . .
Sc2 Sc 0.07353(7) 0.78996(7) 0.29297(5) 0.02317(18) Uani 1 1 d . . . . .
Sc3 Sc 0.27317(7) 0.65209(7) 0.29000(4) 0.02215(18) Uani 1 1 d . . . . .
Br1 Br 0.49290(4) 0.86464(5) 0.30242(3) 0.03918(15) Uani 1 1 d . . . . .
Br2 Br 0.22855(5) 1.03984(4) 0.30185(3) 0.04200(16) Uani 1 1 d . . . . .
H1 H 0.142(6) 0.692(6) 0.155(4) 0.07(2) Uiso 1 1 d . . . . .
H2A H 0.080(4) 0.690(4) 0.398(3) 0.025(11) Uiso 1 1 d D . . . .
H2B H 0.155(6) 0.614(4) 0.390(4) 0.056(17) Uiso 1 1 d 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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 95.41(16) . . ?
Sc2 C1 Sc1 101.45(17) . . ?
Sc3 C1 Sc1 102.76(17) . . ?
C3 C2 Sc3 119.3(3) . . ?
C3 C2 Sc2 125.5(3) . . ?
Sc3 C2 Sc2 80.63(13) . . ?
C4 C3 C5 109.5(5) . . ?
C4 C3 C6 108.6(4) . . ?
C5 C3 C6 108.2(4) . . ?
C4 C3 C2 110.8(4) . . ?
C5 C3 C2 109.5(4) . . ?
C6 C3 C2 110.2(4) . . ?
C11 C10 C14 105.4(11) . . ?
C11 C10 C15 127.3(11) . . ?
C14 C10 C15 127.1(12) . . ?
C11 C10 Sc1 74.2(6) . . ?
C14 C10 Sc1 71.3(7) . . ?
C15 C10 Sc1 123.2(7) . . ?
C12 C11 C10 108.3(11) . . ?
C12 C11 C16 128.6(11) . . ?
C10 C11 C16 123.0(12) . . ?
C12 C11 Sc1 73.3(6) . . ?
C10 C11 Sc1 71.6(6) . . ?
C16 C11 Sc1 122.9(7) . . ?
C13 C12 C11 110.0(13) . . ?
C13 C12 C17 126.9(12) . . ?
C11 C12 C17 123.0(12) . . ?
C13 C12 Sc1 72.7(8) . . ?
C11 C12 Sc1 74.1(6) . . ?
C17 C12 Sc1 121.5(7) . . ?
C12 C13 C14 109.6(15) . . ?
C12 C13 C18 125.3(13) . . ?
C14 C13 C18 124.9(13) . . ?
C12 C13 Sc1 74.7(8) . . ?
C14 C13 Sc1 72.1(8) . . ?
C18 C13 Sc1 123.6(8) . . ?
C13 C14 C19 126.4(13) . . ?
C13 C14 C10 106.7(13) . . ?
C19 C14 C10 126.8(12) . . ?
C13 C14 Sc1 74.2(8) . . ?
C19 C14 Sc1 121.3(8) . . ?
C10 C14 Sc1 73.3(7) . . ?
C14' C10' C11' 105.6(13) . . ?
C14' C10' C16' 132.7(14) . . ?
C11' C10' C16' 121.6(14) . . ?
C14' C10' Sc1 72.2(8) . . ?
C11' C10' Sc1 73.4(8) . . ?
C16' C10' Sc1 122.9(8) . . ?
C12' C11' C10' 106.6(16) . . ?
C12' C11' C17' 125.9(16) . . ?
C10' C11' C17' 127.4(15) . . ?
C12' C11' Sc1 73.7(9) . . ?
C10' C11' Sc1 72.7(8) . . ?
C17' C11' Sc1 119.3(9) . . ?
C13' C12' C11' 109.6(19) . . ?
C13' C12' C18' 125.0(17) . . ?
C11' C12' C18' 125.2(15) . . ?
C13' C12' Sc1 73.7(9) . . ?
C11' C12' Sc1 73.6(10) . . ?
C18' C12' Sc1 123.6(11) . . ?
C12' C13' C14' 110.0(18) . . ?
C12' C13' C19' 126.2(16) . . ?
C14' C13' C19' 123.7(15) . . ?
C12' C13' Sc1 74.6(11) . . ?
C14' C13' Sc1 72.9(8) . . ?
C19' C13' Sc1 122.1(10) . . ?
C13' C14' C10' 108.2(14) . . ?
C13' C14' C15' 134.3(15) . . ?
C10' C14' C15' 117.1(14) . . ?
C13' C14' Sc1 74.8(9) . . ?
C10' C14' Sc1 74.0(7) . . ?
C15' C14' Sc1 122.2(8) . . ?
C21 C20 C24 108.1(4) . . ?
C21 C20 C26 126.0(5) . . ?
C24 C20 C26 125.7(5) . . ?
C21 C20 Sc2 73.9(3) . . ?
C24 C20 Sc2 73.5(2) . . ?
C26 C20 Sc2 122.5(3) . . ?
C20 C21 C22 108.5(4) . . ?
C20 C21 C27 125.9(5) . . ?
C22 C21 C27 125.6(5) . . ?
C20 C21 Sc2 73.0(2) . . ?
C22 C21 Sc2 74.2(3) . . ?
C27 C21 Sc2 121.3(3) . . ?
C21 C22 C23 107.5(4) . . ?
C21 C22 C28 127.1(4) . . ?
C23 C22 C28 125.2(4) . . ?
C21 C22 Sc2 72.7(2) . . ?
C23 C22 Sc2 73.2(2) . . ?
C28 C22 Sc2 123.4(3) . . ?
C22 C23 C24 108.0(4) . . ?
C22 C23 C29 124.9(4) . . ?
C24 C23 C29 127.0(4) . . ?
C22 C23 Sc2 73.8(2) . . ?
C24 C23 Sc2 72.6(2) . . ?
C29 C23 Sc2 122.7(3) . . ?
C20 C24 C23 108.0(4) . . ?
C20 C24 C25 126.0(4) . . ?
C23 C24 C25 125.9(4) . . ?
C20 C24 Sc2 73.3(2) . . ?
C23 C24 Sc2 74.1(2) . . ?
C25 C24 Sc2 121.4(3) . . ?
C31 C30 C34 108.0(4) . . ?
C31 C30 C35 126.5(4) . . ?
C34 C30 C35 125.3(5) . . ?
C31 C30 Sc3 74.1(3) . . ?
C34 C30 Sc3 73.7(2) . . ?
C35 C30 Sc3 122.1(3) . . ?
C30 C31 C32 108.0(4) . . ?
C30 C31 C36 126.0(5) . . ?
C32 C31 C36 125.9(5) . . ?
C30 C31 Sc3 72.8(2) . . ?
C32 C31 Sc3 73.9(3) . . ?
C36 C31 Sc3 122.7(3) . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 C37 125.9(5) . . ?
C33 C32 C37 125.6(4) . . ?
C31 C32 Sc3 73.1(2) . . ?
C33 C32 Sc3 74.1(2) . . ?
C37 C32 Sc3 122.7(4) . . ?
C34 C33 C32 107.6(4) . . ?
C34 C33 C38 126.0(4) . . ?
C32 C33 C38 126.0(4) . . ?
C34 C33 Sc3 72.2(2) . . ?
C32 C33 Sc3 73.0(2) . . ?
C38 C33 Sc3 125.7(3) . . ?
C33 C34 C30 108.1(4) . . ?
C33 C34 C39 125.7(4) . . ?
C30 C34 C39 125.8(4) . . ?
C33 C34 Sc3 74.8(2) . . ?
C30 C34 Sc3 73.0(2) . . ?
C39 C34 Sc3 123.2(3) . . ?
C1 Sc1 C14 104.9(4) . . ?
C1 Sc1 C10 116.8(3) . . ?
C14 Sc1 C10 35.4(4) . . ?
C1 Sc1 C13 124.5(3) . . ?
C14 Sc1 C13 33.7(5) . . ?
C10 Sc1 C13 56.6(5) . . ?
C1 Sc1 C14' 108.7(3) . . ?
C1 Sc1 C12 157.1(3) . . ?
C14 Sc1 C12 55.6(5) . . ?
C10 Sc1 C12 55.8(4) . . ?
C13 Sc1 C12 32.6(4) . . ?
C1 Sc1 C11 150.0(3) . . ?
C14 Sc1 C11 56.7(5) . . ?
C10 Sc1 C11 34.2(4) . . ?
C13 Sc1 C11 54.8(5) . . ?
C12 Sc1 C11 32.6(4) . . ?
C1 Sc1 C10' 137.1(4) . . ?
C14' Sc1 C10' 33.7(5) . . ?
C1 Sc1 C13' 107.4(5) . . ?
C14' Sc1 C13' 32.3(5) . . ?
C10' Sc1 C13' 54.5(6) . . ?
C1 Sc1 C11' 161.2(4) . . ?
C14' Sc1 C11' 55.2(5) . . ?
C10' Sc1 C11' 33.9(5) . . ?
C13' Sc1 C11' 53.9(6) . . ?
C1 Sc1 C12' 131.8(4) . . ?
C14' Sc1 C12' 53.7(6) . . ?
C10' Sc1 C12' 54.7(6) . . ?
C13' Sc1 C12' 31.7(6) . . ?
C11' Sc1 C12' 32.7(5) . . ?
C1 Sc1 Br1 90.54(11) . . ?
C14 Sc1 Br1 135.0(3) . . ?
C10 Sc1 Br1 99.9(3) . . ?
C13 Sc1 Br1 143.1(3) . . ?
C14' Sc1 Br1 110.5(4) . . ?
C12 Sc1 Br1 111.7(3) . . ?
C11 Sc1 Br1 89.3(3) . . ?
C10' Sc1 Br1 89.4(3) . . ?
C13' Sc1 Br1 141.9(4) . . ?
C11' Sc1 Br1 104.0(4) . . ?
C12' Sc1 Br1 136.6(4) . . ?
C1 Sc2 C2 91.47(15) . . ?
C1 Sc2 C20 95.17(15) . . ?
C2 Sc2 C20 118.62(16) . . ?
C1 Sc2 C24 117.38(15) . . ?
C2 Sc2 C24 91.88(15) . . ?
C20 Sc2 C24 33.26(15) . . ?
C1 Sc2 C21 105.30(16) . . ?
C2 Sc2 C21 146.74(15) . . ?
C20 Sc2 C21 33.06(17) . . ?
C24 Sc2 C21 54.95(16) . . ?
C1 Sc2 C23 149.36(15) . . ?
C2 Sc2 C23 96.89(14) . . ?
C20 Sc2 C23 55.07(14) . . ?
C24 Sc2 C23 33.27(14) . . ?
C21 Sc2 C23 54.83(14) . . ?
C1 Sc2 C22 137.61(16) . . ?
C2 Sc2 C22 127.89(15) . . ?
C20 Sc2 C22 55.03(15) . . ?
C24 Sc2 C22 55.03(15) . . ?
C21 Sc2 C22 33.15(15) . . ?
C23 Sc2 C22 33.00(14) . . ?
C1 Sc2 Br2 91.03(11) . . ?
C2 Sc2 Br2 111.34(11) . . ?
C20 Sc2 Br2 129.39(13) . . ?
C24 Sc2 Br2 143.24(11) . . ?
C21 Sc2 Br2 97.12(12) . . ?
C23 Sc2 Br2 112.86(10) . . ?
C22 Sc2 Br2 88.36(11) . . ?
C1 Sc2 Sc3 42.46(11) . . ?
C2 Sc2 Sc3 49.17(10) . . ?
C20 Sc2 Sc3 116.01(11) . . ?
C24 Sc2 Sc3 114.72(11) . . ?
C21 Sc2 Sc3 141.98(12) . . ?
C23 Sc2 Sc3 139.22(11) . . ?
C22 Sc2 Sc3 169.63(11) . . ?
Br2 Sc2 Sc3 101.96(3) . . ?
C1 Sc2 Sc1 39.63(11) . . ?
C2 Sc2 Sc1 103.08(11) . . ?
C20 Sc2 Sc1 119.74(11) . . ?
C24 Sc2 Sc1 151.66(11) . . ?
C21 Sc2 Sc1 108.16(11) . . ?
C23 Sc2 Sc1 158.23(11) . . ?
C22 Sc2 Sc1 125.29(11) . . ?
Br2 Sc2 Sc1 51.44(2) . . ?
Sc3 Sc2 Sc1 62.46(2) . . ?
C1 Sc3 C2 92.15(15) . . ?
C1 Sc3 C30 94.00(16) . . ?
C2 Sc3 C30 136.76(15) . . ?
C1 Sc3 C34 105.67(15) . . ?
C2 Sc3 C34 104.25(15) . . ?
C30 Sc3 C34 33.29(15) . . ?
C1 Sc3 C31 115.27(16) . . ?
C2 Sc3 C31 148.30(15) . . ?
C30 Sc3 C31 33.11(16) . . ?
C34 Sc3 C31 54.91(15) . . ?
C1 Sc3 C32 147.36(16) . . ?
C2 Sc3 C32 116.67(15) . . ?
C30 Sc3 C32 54.81(16) . . ?
C34 Sc3 C32 54.71(15) . . ?
C31 Sc3 C32 32.97(15) . . ?
C1 Sc3 C33 138.19(16) . . ?
C2 Sc3 C33 94.50(15) . . ?
C30 Sc3 C33 54.82(14) . . ?
C34 Sc3 C33 32.93(15) . . ?
C31 Sc3 C33 54.64(14) . . ?
C32 Sc3 C33 32.88(15) . . ?
C1 Sc3 Br1 89.43(11) . . ?
C2 Sc3 Br1 108.01(11) . . ?
C30 Sc3 Br1 114.81(11) . . ?
C34 Sc3 Br1 143.71(11) . . ?
C31 Sc3 Br1 88.80(11) . . ?
C32 Sc3 Br1 95.30(11) . . ?
C33 Sc3 Br1 126.90(11) . . ?
C1 Sc3 Sc2 42.13(11) . . ?
C2 Sc3 Sc2 50.20(11) . . ?
C30 Sc3 Sc2 125.34(12) . . ?
C34 Sc3 Sc2 115.05(11) . . ?
C31 Sc3 Sc2 155.61(12) . . ?
C32 Sc3 Sc2 163.64(11) . . ?
C33 Sc3 Sc2 131.35(11) . . ?
Br1 Sc3 Sc2 98.41(3) . . ?
C1 Sc3 Sc1 38.81(11) . . ?
C2 Sc3 Sc1 102.76(11) . . ?
C30 Sc3 Sc1 108.59(10) . . ?
C34 Sc3 Sc1 135.65(11) . . ?
C31 Sc3 Sc1 108.59(10) . . ?
C32 Sc3 Sc1 135.23(11) . . ?
C33 Sc3 Sc1 162.38(11) . . ?
Br1 Sc3 Sc1 50.61(2) . . ?
Sc2 Sc3 Sc1 61.12(2) . . ?
Sc1 Br1 Sc3 77.27(3) . . ?
Sc1 Br2 Sc2 76.17(3) . . ?
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 2.111(4) . ?
C1 Sc3 2.125(4) . ?
C1 Sc1 2.143(4) . ?
C2 C3 1.546(6) . ?
C2 Sc3 2.403(4) . ?
C2 Sc2 2.440(4) . ?
C3 C4 1.520(7) . ?
C3 C5 1.526(7) . ?
C3 C6 1.544(7) . ?
C10 C11 1.442(16) . ?
C10 C14 1.471(18) . ?
C10 C15 1.491(16) . ?
C10 Sc1 2.434(11) . ?
C11 C12 1.382(17) . ?
C11 C16 1.516(16) . ?
C11 Sc1 2.469(10) . ?
C12 C13 1.37(2) . ?
C12 C17 1.536(17) . ?
C12 Sc1 2.460(12) . ?
C13 C14 1.40(2) . ?
C13 C18 1.51(2) . ?
C13 Sc1 2.435(15) . ?
C14 C19 1.465(19) . ?
C14 Sc1 2.407(14) . ?
C10' C14' 1.43(2) . ?
C10' C11' 1.45(2) . ?
C10' C16' 1.47(2) . ?
C10' Sc1 2.479(13) . ?
C11' C12' 1.40(2) . ?
C11' C17' 1.49(2) . ?
C11' Sc1 2.489(16) . ?
C12' C13' 1.36(2) . ?
C12' C18' 1.52(3) . ?
C12' Sc1 2.491(18) . ?
C13' C14' 1.37(2) . ?
C13' C19' 1.53(2) . ?
C13' Sc1 2.480(16) . ?
C14' C15' 1.53(2) . ?
C14' Sc1 2.456(13) . ?
C20 C21 1.406(7) . ?
C20 C24 1.412(7) . ?
C20 C26 1.517(7) . ?
C20 Sc2 2.464(4) . ?
C21 C22 1.418(7) . ?
C21 C27 1.499(7) . ?
C21 Sc2 2.476(4) . ?
C22 C23 1.415(6) . ?
C22 C28 1.505(7) . ?
C22 Sc2 2.495(4) . ?
C23 C24 1.419(6) . ?
C23 C29 1.501(6) . ?
C23 Sc2 2.487(4) . ?
C24 C25 1.504(7) . ?
C24 Sc2 2.467(4) . ?
C30 C31 1.411(7) . ?
C30 C34 1.416(6) . ?
C30 C35 1.505(6) . ?
C30 Sc3 2.467(4) . ?
C31 C32 1.413(7) . ?
C31 C36 1.499(7) . ?
C31 Sc3 2.484(4) . ?
C32 C33 1.416(6) . ?
C32 C37 1.506(7) . ?
C32 Sc3 2.494(4) . ?
C33 C34 1.413(6) . ?
C33 C38 1.506(6) . ?
C33 Sc3 2.509(4) . ?
C34 C39 1.510(7) . ?
C34 Sc3 2.476(4) . ?
Sc1 Br1 2.6420(9) . ?
Sc2 Br2 2.6865(9) . ?
Sc2 Sc3 3.1331(11) . ?
Sc3 Br1 2.6981(9) . ?
