#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:59:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047507.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_7047507
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         'C32 H32 B2 N9 Sc, 2(C6 H6)'
_chemical_formula_sum            'C44 H44 B2 N9 Sc'
_chemical_formula_weight         765.46
_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                104.426(4)
_cell_angle_beta                 92.714(5)
_cell_angle_gamma                112.543(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2075(9)
_cell_length_b                   11.9288(10)
_cell_length_c                   18.5503(16)
_cell_measurement_reflns_used    8437
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.90
_cell_volume                     1994.4(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55813
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0421
_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)+(0.0392P)²+1.4367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5963
_reflns_number_total             7825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03313g2.cif
_cod_data_source_block           l_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7047505--7047511.cif.'
_cod_database_code               7047507
_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   0.956
_shelx_estimated_absorpt_t_max   0.956
_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 0.29875(4) 0.55570(4) 0.64287(2) 0.02070(11) Uani 1 1 d . .
N3 N 0.09334(17) 0.36329(15) 0.72114(9) 0.0216(4) Uani 1 1 d . .
N2 N 0.09735(18) 0.42050(16) 0.66577(9) 0.0244(4) Uani 1 1 d . .
N5 N 0.33487(17) 0.35171(16) 0.70789(9) 0.0219(4) Uani 1 1 d . .
N4 N 0.37561(18) 0.41142(16) 0.65396(9) 0.0242(4) Uani 1 1 d . .
N1 N 0.36176(16) 0.62244(15) 0.77433(8) 0.0186(3) Uani 1 1 d . .
N7 N 0.56638(17) 0.81091(16) 0.70200(9) 0.0225(4) Uani 1 1 d . .
N6 N 0.51800(18) 0.69440(16) 0.65087(9) 0.0249(4) Uani 1 1 d . .
N9 N 0.33167(17) 0.83600(15) 0.71836(9) 0.0220(4) Uani 1 1 d . .
N8 N 0.24981(18) 0.72617(16) 0.66403(9) 0.0247(4) Uani 1 1 d . .
C6 C -0.0387(2) 0.3938(2) 0.64016(12) 0.0315(5) Uani 1 1 d . .
H6 H -0.0680 0.4202 0.6003 0.038 Uiso 1 1 calc R U
C7 C -0.1300(2) 0.3233(2) 0.67915(14) 0.0366(5) Uani 1 1 d . .
H7 H -0.2319 0.2923 0.6723 0.044 Uiso 1 1 calc R U
C8 C -0.0428(2) 0.3069(2) 0.73031(12) 0.0295(5) Uani 1 1 d . .
H8 H -0.0743 0.2625 0.7665 0.035 Uiso 1 1 calc R U
C9 C 0.4491(2) 0.3555(2) 0.61306(12) 0.0296(5) Uani 1 1 d . .
H9 H 0.4902 0.3782 0.5711 0.035 Uiso 1 1 calc R U
C10 C 0.4578(2) 0.2602(2) 0.63974(12) 0.0312(5) Uani 1 1 d . .
H10 H 0.5039 0.2058 0.6208 0.037 Uiso 1 1 calc R U
C11 C 0.3850(2) 0.2616(2) 0.69962(12) 0.0284(5) Uani 1 1 d . .
H11 H 0.3720 0.2069 0.7307 0.034 Uiso 1 1 calc R U
C18 C 0.2210(2) 0.2918(2) 0.81861(11) 0.0254(4) Uani 1 1 d . .
C23 C 0.1120(2) 0.1708(2) 0.80340(12) 0.0309(5) Uani 1 1 d . .
H23 H 0.0368 0.1427 0.7623 0.037 Uiso 1 1 calc R U
C22 C 0.1092(3) 0.0899(2) 0.84588(14) 0.0377(6) Uani 1 1 d . .
H22 H 0.0307 0.0093 0.8344 0.045 Uiso 1 1 calc R U
C21 C 0.2176(3) 0.1236(2) 0.90435(13) 0.0398(6) Uani 1 1 d . .
C20 C 0.3291(3) 0.2411(2) 0.91846(13) 0.0397(6) Uani 1 1 d . .
H20 H 0.4067 0.2667 0.9578 0.048 Uiso 1 1 calc R U
C19 C 0.3311(3) 0.3227(2) 0.87694(12) 0.0330(5) Uani 1 1 d . .
H19 H 0.4104 0.4028 0.8885 0.040 Uiso 1 1 calc R U
C24 C 0.2150(4) 0.0350(3) 0.94981(17) 0.0642(9) Uani 1 1 d . .
H24A H 0.3006 0.0754 0.9887 0.096 Uiso 1 1 calc R U
H24B H 0.1287 0.0153 0.9738 0.096 Uiso 1 1 calc R U
H24C H 0.2140 -0.0434 0.9166 0.096 Uiso 1 1 calc R U
C5 C 0.3083(2) 0.53581(19) 0.81267(11) 0.0204(4) Uani 1 1 d . .
C4 C 0.3029(2) 0.5771(2) 0.88880(11) 0.0246(4) Uani 1 1 d . .
H4 H 0.2636 0.5168 0.9157 0.030 Uiso 1 1 calc R U
C3 C 0.3537(2) 0.7042(2) 0.92563(11) 0.0275(5) Uani 1 1 d . .
H3 H 0.3470 0.7323 0.9774 0.033 Uiso 1 1 calc R U
C2 C 0.4145(2) 0.7899(2) 0.88663(11) 0.0246(4) Uani 1 1 d . .
H2 H 0.4535 0.8782 0.9120 0.030 Uiso 1 1 calc R U
C1 C 0.4196(2) 0.74884(18) 0.81051(11) 0.0204(4) Uani 1 1 d . .
C25 C 0.5746(2) 0.99262(19) 0.80936(11) 0.0242(4) Uani 1 1 d . .
C30 C 0.6829(2) 1.0170(2) 0.86724(12) 0.0294(5) Uani 1 1 d . .
H30 H 0.6885 0.9478 0.8817 0.035 Uiso 1 1 calc R U
C29 C 0.7817(2) 1.1375(2) 0.90405(12) 0.0345(5) Uani 1 1 d . .
H29 H 0.8542 1.1496 0.9428 0.041 Uiso 1 1 calc R U
C28 C 0.7775(3) 1.2415(2) 0.88582(12) 0.0352(5) Uani 1 1 d . .
C27 C 0.6731(3) 1.2200(2) 0.82817(13) 0.0354(5) Uani 1 1 d . .
H27 H 0.6677 1.2899 0.8144 0.043 Uiso 1 1 calc R U
C26 C 0.5758(2) 1.0983(2) 0.78996(13) 0.0303(5) Uani 1 1 d . .
H26 H 0.5075 1.0865 0.7491 0.036 Uiso 1 1 calc R U
C31 C 0.8860(3) 1.3733(2) 0.92582(15) 0.0540(8) Uani 1 1 d . .
H31A H 0.9513 1.3699 0.9649 0.081 Uiso 1 1 calc R U
H31B H 0.9412 1.4105 0.8895 0.081 Uiso 1 1 calc R U
H31C H 0.8364 1.4255 0.9492 0.081 Uiso 1 1 calc R U
C12 C 0.6204(2) 0.6956(2) 0.60912(12) 0.0310(5) Uani 1 1 d . .
H12 H 0.6149 0.6259 0.5688 0.037 Uiso 1 1 calc R U
C13 C 0.7355(2) 0.8115(2) 0.63223(13) 0.0351(5) Uani 1 1 d . .
H13 H 0.8223 0.8373 0.6119 0.042 Uiso 1 1 calc R U
C14 C 0.6976(2) 0.8813(2) 0.69091(12) 0.0303(5) Uani 1 1 d . .
H14 H 0.7553 0.9665 0.7194 0.036 Uiso 1 1 calc R U
C15 C 0.1251(2) 0.7329(2) 0.64683(12) 0.0308(5) Uani 1 1 d . .
H15 H 0.0481 0.6697 0.6093 0.037 Uiso 1 1 calc R U
C16 C 0.1233(2) 0.8432(2) 0.69064(13) 0.0348(5) Uani 1 1 d . .
H16 H 0.0473 0.8706 0.6900 0.042 Uiso 1 1 calc R U
C17 C 0.2550(2) 0.9052(2) 0.73547(12) 0.0276(5) Uani 1 1 d . .
H17 H 0.2869 0.9849 0.7728 0.033 Uiso 1 1 calc R U
C32 C 0.2218(3) 0.4968(2) 0.51959(11) 0.0332(5) Uani 1 1 d . .
H32A H 0.2026 0.4071 0.4981 0.050 Uiso 1 1 calc R U
H32B H 0.2956 0.5483 0.4954 0.050 Uiso 1 1 calc R U
H32C H 0.1334 0.5089 0.5109 0.050 Uiso 1 1 calc R U
C33 C 0.8522(3) 0.6889(3) 0.91727(16) 0.0573(8) Uani 1 1 d . .
H33 H 0.8593 0.7147 0.9706 0.069 Uiso 1 1 calc R U
C34 C 0.7264(3) 0.6587(3) 0.87265(18) 0.0617(8) Uani 1 1 d . .
H34 H 0.6459 0.6631 0.8949 0.074 Uiso 1 1 calc R U
C35 C 0.7160(3) 0.6224(3) 0.79626(18) 0.0632(9) Uani 1 1 d . .
H35 H 0.6286 0.6021 0.7652 0.076 Uiso 1 1 calc R U
C36 C 0.8309(3) 0.6154(3) 0.76458(17) 0.0648(9) Uani 1 1 d . .
H36 H 0.8236 0.5898 0.7113 0.078 Uiso 1 1 calc R U
C37 C 0.9575(3) 0.6452(3) 0.80926(16) 0.0524(7) Uani 1 1 d . .
H37 H 1.0376 0.6398 0.7869 0.063 Uiso 1 1 calc R U
C38 C 0.9683(3) 0.6822(3) 0.88541(15) 0.0457(6) Uani 1 1 d . .
H38 H 1.0559 0.7033 0.9165 0.055 Uiso 1 1 calc R U
C39 C 0.0896(3) 1.0106(3) 0.56067(15) 0.0480(7) Uani 1 1 d . .
H39 H 0.1522 1.0181 0.6028 0.058 Uiso 1 1 calc R U
C40 C 0.0159(3) 0.8951(2) 0.50844(15) 0.0409(6) Uani 1 1 d . .
H40 H 0.0270 0.8223 0.5145 0.049 Uiso 1 1 calc R U
C41 C -0.0728(3) 0.8847(2) 0.44803(14) 0.0417(6) Uani 1 1 d . .
H41 H -0.1235 0.8046 0.4117 0.050 Uiso 1 1 calc R U
C42 C 0.6253(3) 1.0175(3) 0.54094(15) 0.0449(6) Uani 1 1 d . .
H42 H 0.7123 1.0296 0.5691 0.054 Uiso 1 1 calc R U
C43 C 0.4973(3) 0.9259(3) 0.54635(14) 0.0418(6) Uani 1 1 d . .
H43 H 0.4954 0.8747 0.5785 0.050 Uiso 1 1 calc R U
C44 C 0.3728(3) 0.9085(3) 0.50538(15) 0.0438(6) Uani 1 1 d . .
H44 H 0.2843 0.8448 0.5089 0.053 Uiso 1 1 calc R U
B1 B 0.2392(2) 0.3854(2) 0.76710(12) 0.0220(5) Uani 1 1 d . .
B2 B 0.4750(2) 0.8490(2) 0.76173(13) 0.0225(5) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N6 Sc1 N4 91.56(6) . .
N6 Sc1 N2 164.87(6) . .
N4 Sc1 N2 82.33(6) . .
N6 Sc1 N8 82.88(6) . .
N4 Sc1 N8 164.42(6) . .
N2 Sc1 N8 99.39(6) . .
N6 Sc1 C32 101.18(8) . .
N4 Sc1 C32 102.24(8) . .
N2 Sc1 C32 93.66(8) . .
N8 Sc1 C32 93.13(7) . .
N6 Sc1 N1 81.80(6) . .
N4 Sc1 N1 81.85(6) . .
N2 Sc1 N1 83.63(6) . .
N8 Sc1 N1 82.96(6) . .
C32 Sc1 N1 174.79(7) . .
C8 N3 N2 108.82(16) . .
C8 N3 B1 131.91(17) . .
N2 N3 B1 118.85(16) . .
C6 N2 N3 106.48(17) . .
C6 N2 Sc1 129.63(15) . .
N3 N2 Sc1 123.08(12) . .
C11 N5 N4 108.65(16) . .
C11 N5 B1 128.11(17) . .
N4 N5 B1 123.21(16) . .
C9 N4 N5 106.58(17) . .
C9 N4 Sc1 133.43(15) . .
N5 N4 Sc1 119.68(12) . .
C5 N1 C1 121.00(16) . .
C5 N1 Sc1 118.36(12) . .
C1 N1 Sc1 118.66(12) . .
C14 N7 N6 108.53(17) . .
C14 N7 B2 128.70(18) . .
N6 N7 B2 122.76(16) . .
C12 N6 N7 106.82(17) . .
C12 N6 Sc1 132.66(15) . .
N7 N6 Sc1 120.18(12) . .
C17 N9 N8 108.94(16) . .
C17 N9 B2 130.03(17) . .
N8 N9 B2 119.39(15) . .
C15 N8 N9 106.29(17) . .
C15 N8 Sc1 128.61(15) . .
N9 N8 Sc1 122.18(12) . .
N2 C6 C7 110.6(2) . .
N2 C6 H6 124.7 . .
C7 C6 H6 124.7 . .
C6 C7 C8 104.95(19) . .
C6 C7 H7 127.5 . .
C8 C7 H7 127.5 . .
N3 C8 C7 109.1(2) . .
N3 C8 H8 125.5 . .
C7 C8 H8 125.5 . .
N4 C9 C10 110.85(19) . .
N4 C9 H9 124.6 . .
C10 C9 H9 124.6 . .
C11 C10 C9 104.35(19) . .
C11 C10 H10 127.8 . .
C9 C10 H10 127.8 . .
N5 C11 C10 109.58(19) . .
N5 C11 H11 125.2 . .
C10 C11 H11 125.2 . .
C19 C18 C23 115.0(2) . .
C19 C18 B1 119.26(19) . .
C23 C18 B1 125.00(18) . .
C22 C23 C18 122.4(2) . .
C22 C23 H23 118.8 . .
C18 C23 H23 118.8 . .
C21 C22 C23 121.4(2) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C21 C20 117.0(2) . .
C22 C21 C24 121.3(3) . .
C20 C21 C24 121.7(3) . .
C21 C20 C19 121.7(2) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C19 C18 122.4(2) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
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 . .
N1 C5 C4 119.34(18) . .
N1 C5 B1 119.41(16) . .
C4 C5 B1 121.04(18) . .
C3 C4 C5 120.54(19) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C2 C3 C4 118.99(19) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C2 C1 120.50(19) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
N1 C1 C2 119.41(18) . .
N1 C1 B2 119.23(16) . .
C2 C1 B2 120.90(18) . .
C26 C25 C30 115.51(19) . .
C26 C25 B2 123.99(19) . .
C30 C25 B2 119.78(18) . .
C29 C30 C25 122.3(2) . .
C29 C30 H30 118.9 . .
C25 C30 H30 118.9 . .
C30 C29 C28 121.2(2) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C27 C28 C29 117.7(2) . .
C27 C28 C31 121.1(2) . .
C29 C28 C31 121.2(2) . .
C28 C27 C26 121.0(2) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C26 C25 122.2(2) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
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 . .
N6 C12 C13 110.6(2) . .
N6 C12 H12 124.7 . .
C13 C12 H12 124.7 . .
C14 C13 C12 104.74(19) . .
C14 C13 H13 127.6 . .
C12 C13 H13 127.6 . .
N7 C14 C13 109.3(2) . .
N7 C14 H14 125.4 . .
C13 C14 H14 125.4 . .
N8 C15 C16 110.81(19) . .
N8 C15 H15 124.6 . .
C16 C15 H15 124.6 . .
C17 C16 C15 104.72(19) . .
C17 C16 H16 127.6 . .
C15 C16 H16 127.6 . .
N9 C17 C16 109.19(19) . .
N9 C17 H17 125.4 . .
C16 C17 H17 125.4 . .
Sc1 C32 H32A 109.5 . .
Sc1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Sc1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 120.2(3) . .
C34 C33 H33 119.9 . .
C38 C33 H33 119.9 . .
C35 C34 C33 120.1(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 120.3(3) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 119.9(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 119.7(3) . .
C37 C38 H38 120.1 . .
C33 C38 H38 120.1 . .
C40 C39 C41 119.8(2) . 2_576
C40 C39 H39 120.1 . .
C41 C39 H39 120.1 2_576 .
C41 C40 C39 120.0(2) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C39 120.2(2) . 2_576
C40 C41 H41 119.9 . .
C39 C41 H41 119.9 2_576 .
C43 C42 C44 119.8(2) . 2_676
C43 C42 H42 120.1 . .
C44 C42 H42 120.1 2_676 .
C44 C43 C42 119.8(2) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C42 120.4(2) . 2_676
C43 C44 H44 119.8 . .
C42 C44 H44 119.8 2_676 .
N3 B1 N5 107.21(15) . .
N3 B1 C18 113.60(17) . .
N5 B1 C18 104.95(16) . .
N3 B1 C5 104.10(15) . .
N5 B1 C5 111.69(16) . .
C18 B1 C5 115.18(16) . .
N9 B2 N7 108.34(16) . .
N9 B2 C25 112.53(17) . .
N7 B2 C25 105.07(16) . .
N9 B2 C1 103.20(16) . .
N7 B2 C1 112.00(16) . .
C25 B2 C1 115.67(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N6 2.1852(18) .
Sc1 N4 2.1946(17) .
Sc1 N2 2.2113(18) .
Sc1 N8 2.2223(17) .
Sc1 C32 2.224(2) .
Sc1 N1 2.3422(16) .
N3 C8 1.332(3) .
N3 N2 1.362(2) .
N3 B1 1.575(3) .
N2 C6 1.333(3) .
N5 C11 1.338(3) .
N5 N4 1.360(2) .
N5 B1 1.582(3) .
N4 C9 1.330(3) .
N1 C5 1.357(3) .
N1 C1 1.360(2) .
N7 C14 1.339(3) .
N7 N6 1.359(2) .
N7 B2 1.573(3) .
N6 C12 1.328(3) .
N9 C17 1.335(3) .
N9 N8 1.361(2) .
N9 B2 1.570(3) .
N8 C15 1.334(3) .
C6 C7 1.366(3) .
C6 H6 0.9500 .
C7 C8 1.370(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.378(3) .
C9 H9 0.9500 .
C10 C11 1.365(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C18 C19 1.392(3) .
C18 C23 1.392(3) .
C18 B1 1.607(3) .
C23 C22 1.383(3) .
C23 H23 0.9500 .
C22 C21 1.375(4) .
C22 H22 0.9500 .
C21 C20 1.377(4) .
C21 C24 1.501(3) .
C20 C19 1.378(3) .
C20 H20 0.9500 .
C19 H19 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C5 C4 1.386(3) .
C5 B1 1.627(3) .
C4 C3 1.372(3) .
C4 H4 0.9500 .
C3 C2 1.371(3) .
C3 H3 0.9500 .
C2 C1 1.385(3) .
C2 H2 0.9500 .
C1 B2 1.623(3) .
C25 C26 1.391(3) .
C25 C30 1.394(3) .
C25 B2 1.605(3) .
C30 C29 1.373(3) .
C30 H30 0.9500 .
C29 C28 1.379(3) .
C29 H29 0.9500 .
C28 C27 1.376(3) .
C28 C31 1.501(3) .
C27 C26 1.382(3) .
C27 H27 0.9500 .
C26 H26 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C12 C13 1.374(3) .
C12 H12 0.9500 .
C13 C14 1.365(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.372(3) .
C15 H15 0.9500 .
C16 C17 1.368(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.364(4) .
C33 C38 1.370(4) .
C33 H33 0.9500 .
C34 C35 1.361(4) .
C34 H34 0.9500 .
C35 C36 1.358(4) .
C35 H35 0.9500 .
C36 C37 1.372(4) .
C36 H36 0.9500 .
C37 C38 1.356(4) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.369(4) .
C39 C41 1.370(4) 2_576
C39 H39 0.9500 .
C40 C41 1.357(4) .
C40 H40 0.9500 .
C41 C39 1.370(4) 2_576
C41 H41 0.9500 .
C42 C43 1.372(4) .
C42 C44 1.373(4) 2_676
C42 H42 0.9500 .
C43 C44 1.365(4) .
C43 H43 0.9500 .
C44 C42 1.373(4) 2_676
C44 H44 0.9500 .
