#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:59:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047505.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_7047505
loop_
_publ_author_name
'Beh, Daniel W.'
'Piers, Warren E.'
'Del Rosal, Iker'
'Maron, Laurent'
'Gelfand, Benjamin S.'
'Gendy, Chris'
'Lin, Jian-Bin'
_publ_section_title
;
 Scandium alkyl and hydride complexes supported by a pentadentate diborate
 ligand: reactions with CO₂ and N₂O.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13680
_journal_page_last               13688
_journal_paper_doi               10.1039/c8dt03313g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C31 H29 B2 Cl N9 Sc, 2(C6 H6)'
_chemical_formula_sum            'C43 H41 B2 Cl N9 Sc'
_chemical_formula_weight         785.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.202(2)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                113.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2171(2)
_cell_length_b                   12.1118(4)
_cell_length_c                   18.2907(4)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.88
_cell_measurement_theta_min      4.15
_cell_volume                     1990.99(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_number            7007
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2016/2 (Bruker,2016/2).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.754
_exptl_transmission_factor_min   0.646
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0790
_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)+(0.1921P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             7007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03313g2.cif
_cod_data_source_block           twinned1
_cod_depositor_comments
'Adding full bibliography for 7047505--7047511.cif.'
_cod_database_code               7047505
_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   0.459
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2014/6
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
Sc1 Sc 0.69190(7) 0.43367(6) 0.35904(4) 0.0308(2) Uani 1 1 d . .
Cl1 Cl 0.76113(10) 0.49631(10) 0.49413(5) 0.0422(3) Uani 1 1 d . .
N1 N 0.6383(3) 0.3731(3) 0.22830(16) 0.0297(6) Uani 1 1 d . .
N4 N 0.4719(3) 0.2904(3) 0.35011(18) 0.0361(7) Uani 1 1 d . .
N9 N 0.9044(3) 0.6335(3) 0.28291(17) 0.0334(6) Uani 1 1 d . .
N5 N 0.4307(3) 0.1747(3) 0.30038(18) 0.0357(7) Uani 1 1 d . .
N3 N 0.6729(3) 0.1638(3) 0.28617(18) 0.0344(7) Uani 1 1 d . .
N7 N 0.6588(3) 0.6380(3) 0.29466(18) 0.0341(7) Uani 1 1 d . .
N8 N 0.8974(3) 0.5748(3) 0.33924(18) 0.0366(7) Uani 1 1 d . .
N6 N 0.6114(3) 0.5724(3) 0.34683(18) 0.0354(7) Uani 1 1 d . .
N2 N 0.7498(4) 0.2722(3) 0.34199(18) 0.0364(7) Uani 1 1 d . .
C5 C 0.5827(4) 0.2483(4) 0.1920(2) 0.0327(7) Uani 1 1 d . .
C18 C 0.4309(4) 0.0025(4) 0.1922(2) 0.0358(8) Uani 1 1 d . .
C14 C 0.6083(5) 0.7262(4) 0.3040(3) 0.0428(9) Uani 1 1 d . .
H14 H 0.6248 0.7830 0.2749 0.051 Uiso 1 1 calc R U
C2 C 0.6963(4) 0.4250(4) 0.1121(2) 0.0374(8) Uani 1 1 d . .
H2 H 0.7338 0.4852 0.0855 0.045 Uiso 1 1 calc R U
C9 C 0.3657(4) 0.2807(4) 0.3917(2) 0.0444(9) Uani 1 1 d . .
H9 H 0.3654 0.3462 0.4298 0.053 Uiso 1 1 calc R U
C4 C 0.5872(4) 0.2111(4) 0.1143(2) 0.0382(8) Uani 1 1 d . .
H4 H 0.5499 0.1262 0.0892 0.046 Uiso 1 1 calc R U
C25 C 0.7787(4) 0.7060(4) 0.1836(2) 0.0374(8) Uani 1 1 d . .
C1 C 0.6903(4) 0.4619(4) 0.1896(2) 0.0331(7) Uani 1 1 d . .
C26 C 0.8881(5) 0.8270(4) 0.2001(3) 0.0442(9) Uani 1 1 d . .
H26 H 0.9613 0.8534 0.2407 0.053 Uiso 1 1 calc R U
C3 C 0.6464(4) 0.2989(4) 0.0747(2) 0.0409(9) Uani 1 1 d . .
H3 H 0.6529 0.2741 0.0235 0.049 Uiso 1 1 calc R U
C6 C 0.8753(4) 0.2711(4) 0.3645(2) 0.0425(9) Uani 1 1 d . .
H6 H 0.9467 0.3327 0.4033 0.051 Uiso 1 1 calc R U
C19 C 0.3188(5) -0.0240(4) 0.1338(2) 0.0426(9) Uani 1 1 d . .
H19 H 0.3121 0.0428 0.1197 0.051 Uiso 1 1 calc R U
C12 C 0.5345(4) 0.6230(4) 0.3884(2) 0.0429(9) Uani 1 1 d . .
H12 H 0.4911 0.5965 0.4288 0.051 Uiso 1 1 calc R U
C8 C 0.7547(5) 0.0998(4) 0.2726(2) 0.0425(9) Uani 1 1 d . .
H8 H 0.7285 0.0242 0.2361 0.051 Uiso 1 1 calc R U
C20 C 0.2202(5) -0.1424(4) 0.0971(2) 0.0466(10) Uani 1 1 d . .
H20 H 0.1478 -0.1544 0.0595 0.056 Uiso 1 1 calc R U
C22 C 0.3342(5) -0.2252(4) 0.1725(3) 0.0483(10) Uani 1 1 d . .
H22 H 0.3413 -0.2928 0.1854 0.058 Uiso 1 1 calc R U
C23 C 0.4323(5) -0.1031(4) 0.2111(3) 0.0434(9) Uani 1 1 d . .
H23 H 0.5008 -0.0913 0.2507 0.052 Uiso 1 1 calc R U
C17 C 1.0423(4) 0.6903(4) 0.2734(2) 0.0418(9) Uani 1 1 d . .
H17 H 1.0746 0.7349 0.2376 0.050 Uiso 1 1 calc R U
C30 C 0.6679(5) 0.6753(4) 0.1243(3) 0.0443(9) Uani 1 1 d . .
H30 H 0.5902 0.5964 0.1118 0.053 Uiso 1 1 calc R U
C7 C 0.8834(5) 0.1649(5) 0.3218(3) 0.0493(10) Uani 1 1 d . .
H7 H 0.9596 0.1421 0.3254 0.059 Uiso 1 1 calc R U
C15 C 1.0353(4) 0.6017(4) 0.3655(3) 0.0437(9) Uani 1 1 d . .
H15 H 1.0629 0.5759 0.4053 0.052 Uiso 1 1 calc R U
C21 C 0.2270(5) -0.2466(4) 0.1155(3) 0.0493(10) Uani 1 1 d . .
C11 C 0.3003(5) 0.0970(5) 0.3132(3) 0.0525(11) Uani 1 1 d . .
H11 H 0.2488 0.0130 0.2868 0.063 Uiso 1 1 calc R U
C13 C 0.5289(5) 0.7198(5) 0.3628(3) 0.0489(10) Uani 1 1 d . .
H13 H 0.4818 0.7696 0.3813 0.059 Uiso 1 1 calc R U
C27 C 0.8918(6) 0.9099(4) 0.1577(3) 0.0506(11) Uani 1 1 d . .
H27 H 0.9691 0.9889 0.1696 0.061 Uiso 1 1 calc R U
C10 C 0.2560(5) 0.1605(5) 0.3706(3) 0.0540(11) Uani 1 1 d . .
H10 H 0.1709 0.1298 0.3911 0.065 Uiso 1 1 calc R U
C28 C 0.7830(6) 0.8775(5) 0.0983(3) 0.0529(11) Uani 1 1 d . .
C29 C 0.6719(6) 0.7611(5) 0.0835(3) 0.0535(11) Uani 1 1 d . .
H29 H 0.5960 0.7376 0.0448 0.064 Uiso 1 1 calc R U
C16 C 1.1296(4) 0.6729(5) 0.3249(3) 0.0499(10) Uani 1 1 d . .
H16 H 1.2299 0.7027 0.3309 0.060 Uiso 1 1 calc R U
B1 B 0.5272(5) 0.1452(4) 0.2411(2) 0.0338(8) Uani 1 1 d . .
C3S C 1.0275(5) 0.3168(5) 0.1162(3) 0.0571(12) Uani 1 1 d . .
H3S H 0.9417 0.2990 0.0863 0.068 Uiso 1 1 calc R U
B2 B 0.7579(4) 0.6098(4) 0.2357(2) 0.0340(8) Uani 1 1 d . .
C4S C 1.1419(6) 0.3047(6) 0.0815(3) 0.0666(14) Uani 1 1 d . .
H4S H 1.1333 0.2789 0.0289 0.080 Uiso 1 1 calc R U
C24 C 0.1181(7) -0.3769(5) 0.0752(3) 0.0686(15) Uani 1 1 d . .
H24A H 0.0265 -0.3916 0.0925 0.103 Uiso 1 1 calc R U
H24B H 0.1506 -0.4365 0.0858 0.103 Uiso 1 1 calc R U
H24C H 0.1072 -0.3861 0.0214 0.103 Uiso 1 1 calc R U
C2S C 1.0400(6) 0.3544(6) 0.1931(3) 0.0607(13) Uani 1 1 d . .
H2S H 0.9622 0.3603 0.2155 0.073 Uiso 1 1 calc R U
C1S C 1.1674(7) 0.3839(7) 0.2378(4) 0.0759(17) Uani 1 1 d . .
H1S H 1.1764 0.4119 0.2903 0.091 Uiso 1 1 calc R U
C6S C 1.2812(6) 0.3722(7) 0.2052(4) 0.0784(19) Uani 1 1 d . .
H6S H 1.3671 0.3914 0.2354 0.094 Uiso 1 1 calc R U
C5S C 1.2671(6) 0.3316(7) 0.1267(4) 0.0728(16) Uani 1 1 d . .
H5S H 1.3436 0.3225 0.1046 0.087 Uiso 1 1 calc R U
C12S C -0.0828(7) 0.8859(6) 0.4493(3) 0.0701(15) Uani 1 1 d . .
H12S H -0.1389 0.8078 0.4157 0.084 Uiso 1 1 calc R U
C11S C 0.0331(8) 0.9024(6) 0.4978(4) 0.0782(17) Uani 1 1 d . .
H11S H 0.0575 0.8358 0.4961 0.094 Uiso 1 1 calc R U
C31 C 0.7840(9) 0.9664(6) 0.0525(4) 0.0785(18) Uani 1 1 d . .
H31A H 0.7692 1.0345 0.0837 0.118 Uiso 1 1 calc R U
H31B H 0.7078 0.9227 0.0098 0.118 Uiso 1 1 calc R U
H31C H 0.8756 0.9988 0.0347 0.118 Uiso 1 1 calc R U
C10S C 0.1145(7) 1.0174(6) 0.5495(4) 0.0765(16) Uani 1 1 d . .
H10S H 0.1914 1.0271 0.5834 0.092 Uiso 1 1 calc R U
C7S C 0.6281(10) 0.1015(9) 0.5000(5) 0.100(2) Uani 1 1 d . .
H7S H 0.7143 0.1698 0.5007 0.120 Uiso 1 1 calc R U
C8S C 0.5060(9) 0.0737(8) 0.4519(5) 0.095(2) Uani 1 1 d . .
H8S H 0.5092 0.1226 0.4189 0.114 Uiso 1 1 calc R U
C9S C 0.3792(9) -0.0261(9) 0.4525(5) 0.106(3) Uani 1 1 d . .
H9S H 0.2965 -0.0435 0.4202 0.127 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 '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
N4 Sc1 N6 91.54(12) . .
N4 Sc1 N8 166.12(13) . .
N6 Sc1 N8 82.92(12) . .
N4 Sc1 N2 83.79(12) . .
N6 Sc1 N2 166.11(12) . .
N8 Sc1 N2 98.61(12) . .
N4 Sc1 N1 82.75(11) . .
N6 Sc1 N1 82.37(11) . .
N8 Sc1 N1 83.90(11) . .
N2 Sc1 N1 84.07(11) . .
N4 Sc1 Cl1 99.63(9) . .
N6 Sc1 Cl1 99.90(9) . .
N8 Sc1 Cl1 93.87(9) . .
N2 Sc1 Cl1 93.78(9) . .
N1 Sc1 Cl1 176.62(8) . .
C1 N1 C5 121.4(3) . .
C1 N1 Sc1 118.8(2) . .
C5 N1 Sc1 118.3(2) . .
C9 N4 N5 106.4(3) . .
C9 N4 Sc1 133.7(3) . .
N5 N4 Sc1 119.0(2) . .
C17 N9 N8 109.0(3) . .
C17 N9 B2 132.0(3) . .
N8 N9 B2 118.5(3) . .
C11 N5 N4 108.3(3) . .
C11 N5 B1 128.8(3) . .
N4 N5 B1 122.9(3) . .
C8 N3 N2 108.5(3) . .
C8 N3 B1 131.3(3) . .
N2 N3 B1 119.2(3) . .
C14 N7 N6 108.1(3) . .
C14 N7 B2 128.8(3) . .
N6 N7 B2 123.0(3) . .
C15 N8 N9 106.4(3) . .
C15 N8 Sc1 129.6(3) . .
N9 N8 Sc1 122.7(2) . .
C12 N6 N7 107.2(3) . .
C12 N6 Sc1 132.8(3) . .
N7 N6 Sc1 119.3(2) . .
C6 N2 N3 107.3(3) . .
C6 N2 Sc1 128.9(3) . .
N3 N2 Sc1 121.3(2) . .
N1 C5 C4 119.2(4) . .
N1 C5 B1 119.7(3) . .
C4 C5 B1 120.8(3) . .
C23 C18 C19 114.9(4) . .
C23 C18 B1 124.3(4) . .
C19 C18 B1 119.8(3) . .
N7 C14 C13 109.8(4) . .
N7 C14 H14 125.1 . .
C13 C14 H14 125.1 . .
C3 C2 C1 120.1(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
N4 C9 C10 111.1(4) . .
N4 C9 H9 124.5 . .
C10 C9 H9 124.5 . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C26 C25 C30 115.6(4) . .
C26 C25 B2 124.7(4) . .
C30 C25 B2 118.9(4) . .
N1 C1 C2 119.4(4) . .
N1 C1 B2 119.6(3) . .
C2 C1 B2 120.8(3) . .
C25 C26 C27 122.1(4) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N2 C6 C7 109.9(4) . .
N2 C6 H6 125.0 . .
C7 C6 H6 125.0 . .
C20 C19 C18 123.3(4) . .
C20 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
N6 C12 C13 110.3(4) . .
N6 C12 H12 124.8 . .
C13 C12 H12 124.8 . .
N3 C8 C7 108.8(4) . .
N3 C8 H8 125.6 . .
C7 C8 H8 125.6 . .
C19 C20 C21 120.5(4) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C21 C22 C23 120.7(4) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C22 C23 C18 122.3(4) . .
C22 C23 H23 118.9 . .
C18 C23 H23 118.9 . .
N9 C17 C16 109.5(4) . .
N9 C17 H17 125.3 . .
C16 C17 H17 125.3 . .
C29 C30 C25 121.3(4) . .
C29 C30 H30 119.3 . .
C25 C30 H30 119.3 . .
C8 C7 C6 105.4(4) . .
C8 C7 H7 127.3 . .
C6 C7 H7 127.3 . .
N8 C15 C16 110.3(4) . .
N8 C15 H15 124.8 . .
C16 C15 H15 124.8 . .
C22 C21 C20 118.1(4) . .
C22 C21 C24 121.4(5) . .
C20 C21 C24 120.4(5) . .
N5 C11 C10 109.5(4) . .
N5 C11 H11 125.2 . .
C10 C11 H11 125.2 . .
C14 C13 C12 104.5(3) . .
C14 C13 H13 127.7 . .
C12 C13 H13 127.7 . .
C28 C27 C26 121.6(5) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C11 C10 C9 104.7(4) . .
C11 C10 H10 127.7 . .
C9 C10 H10 127.7 . .
C29 C28 C27 116.9(4) . .
C29 C28 C31 120.7(5) . .
C27 C28 C31 122.4(5) . .
C28 C29 C30 122.3(5) . .
C28 C29 H29 118.8 . .
C30 C29 H29 118.8 . .
C17 C16 C15 104.8(4) . .
C17 C16 H16 127.6 . .
C15 C16 H16 127.6 . .
N5 B1 N3 108.3(3) . .
N5 B1 C18 105.0(3) . .
N3 B1 C18 113.1(3) . .
N5 B1 C5 112.1(3) . .
N3 B1 C5 102.9(3) . .
C18 B1 C5 115.5(3) . .
C2S C3S C4S 120.8(5) . .
C2S C3S H3S 119.6 . .
C4S C3S H3S 119.6 . .
N9 B2 N7 107.3(3) . .
N9 B2 C25 113.4(3) . .
N7 B2 C25 104.8(3) . .
N9 B2 C1 104.0(3) . .
N7 B2 C1 111.8(3) . .
C25 B2 C1 115.4(3) . .
C5S C4S C3S 118.5(5) . .
C5S C4S H4S 120.8 . .
C3S C4S H4S 120.8 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C3S C2S C1S 120.2(5) . .
C3S C2S H2S 119.9 . .
C1S C2S H2S 119.9 . .
C6S C1S C2S 120.2(6) . .
C6S C1S H1S 119.9 . .
C2S C1S H1S 119.9 . .
C1S C6S C5S 119.4(5) . .
C1S C6S H6S 120.3 . .
C5S C6S H6S 120.3 . .
C4S C5S C6S 120.9(5) . .
C4S C5S H5S 119.5 . .
C6S C5S H5S 119.5 . .
C10S C12S C11S 119.4(6) 2_576 .
C10S C12S H12S 120.3 2_576 .
C11S C12S H12S 120.3 . .
C12S C11S C10S 120.6(6) . .
C12S C11S H11S 119.7 . .
C10S C11S H11S 119.7 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C12S C10S C11S 120.0(6) 2_576 .
C12S C10S H10S 120.0 2_576 .
C11S C10S H10S 120.0 . .
C8S C7S C9S 118.8(9) . 2_656
C8S C7S H7S 120.6 . .
C9S C7S H7S 120.6 2_656 .
C7S C8S C9S 119.9(8) . .
C7S C8S H8S 120.0 . .
C9S C8S H8S 120.0 . .
C8S C9S C7S 121.3(8) . 2_656
C8S C9S H9S 119.4 . .
C7S C9S H9S 119.4 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N4 2.183(3) .
Sc1 N6 2.197(3) .
Sc1 N8 2.213(3) .
Sc1 N2 2.224(3) .
Sc1 N1 2.306(3) .
Sc1 Cl1 2.3965(10) .
N1 C1 1.362(5) .
N1 C5 1.364(5) .
N4 C9 1.332(5) .
N4 N5 1.369(4) .
N9 C17 1.334(5) .
N9 N8 1.367(5) .
N9 B2 1.580(5) .
N5 C11 1.351(6) .
N5 B1 1.573(5) .
N3 C8 1.347(5) .
N3 N2 1.366(5) .
N3 B1 1.577(5) .
N7 C14 1.344(5) .
N7 N6 1.360(5) .
N7 B2 1.584(5) .
N8 C15 1.349(5) .
N6 C12 1.342(5) .
N2 C6 1.337(5) .
C5 C4 1.399(5) .
C5 B1 1.633(6) .
C18 C23 1.404(6) .
C18 C19 1.414(6) .
C18 B1 1.611(5) .
C14 C13 1.373(6) .
C14 H14 0.9300 .
C2 C3 1.386(6) .
C2 C1 1.398(5) .
C2 H2 0.9300 .
C9 C10 1.381(7) .
C9 H9 0.9300 .
C4 C3 1.374(6) .
C4 H4 0.9300 .
C25 C26 1.389(6) .
C25 C30 1.403(6) .
C25 B2 1.623(6) .
C1 B2 1.629(6) .
C26 C27 1.392(6) .
C26 H26 0.9300 .
C3 H3 0.9300 .
C6 C7 1.379(6) .
C6 H6 0.9300 .
C19 C20 1.361(6) .
C19 H19 0.9300 .
C12 C13 1.379(6) .
C12 H12 0.9300 .
C8 C7 1.376(6) .
C8 H8 0.9300 .
C20 C21 1.405(7) .
C20 H20 0.9300 .
C22 C21 1.380(7) .
C22 C23 1.396(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C17 C16 1.377(6) .
C17 H17 0.9300 .
C30 C29 1.400(6) .
C30 H30 0.9300 .
C7 H7 0.9300 .
C15 C16 1.379(7) .
C15 H15 0.9300 .
C21 C24 1.499(7) .
C11 C10 1.361(6) .
C11 H11 0.9300 .
C13 H13 0.9300 .
C27 C28 1.387(8) .
C27 H27 0.9300 .
C10 H10 0.9300 .
C28 C29 1.360(8) .
C28 C31 1.505(7) .
C29 H29 0.9300 .
C16 H16 0.9300 .
C3S C2S 1.359(8) .
C3S C4S 1.397(7) .
C3S H3S 0.9300 .
C4S C5S 1.370(8) .
C4S H4S 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C2S C1S 1.375(8) .
C2S H2S 0.9300 .
C1S C6S 1.372(8) .
C1S H1S 0.9300 .
C6S C5S 1.387(9) .
C6S H6S 0.9300 .
C5S H5S 0.9300 .
C12S C10S 1.333(9) 2_576
C12S C11S 1.367(9) .
C12S H12S 0.9300 .
C11S C10S 1.386(9) .
C11S H11S 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C10S C12S 1.333(9) 2_576
C10S H10S 0.9300 .
C7S C8S 1.369(12) .
C7S C9S 1.381(11) 2_656
C7S H7S 0.9300 .
C8S C9S 1.369(12) .
C8S H8S 0.9300 .
C9S C7S 1.381(11) 2_656
C9S H9S 0.9300 .
