# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_twinned1
_database_code_depnum_ccdc_archive 'CCDC 1860818'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2171(2)
_cell_length_b                   12.1118(4)
_cell_length_c                   18.2907(4)
_cell_angle_alpha                103.202(2)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                113.9310(10)
_cell_volume                     1990.99(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1019
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      71.88
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   0.646
_exptl_transmission_factor_max   0.754
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    2.539
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
TWINABS-2016/2 (Bruker,2016/2).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173.15
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7007
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7007
_reflns_number_gt                5321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1921P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7007
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2498
_refine_ls_wR_factor_gt          0.2289
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 . ?

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
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 . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.124

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l
_database_code_depnum_ccdc_archive 'CCDC 1860823'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 B2 N9 O2 Sc'
_chemical_formula_sum            'C33 H32 B2 N9 O2 Sc'
_chemical_formula_weight         653.25

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'
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.860(4)
_cell_length_b                   14.896(5)
_cell_length_c                   15.506(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3201.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    525
_cell_measurement_theta_min      2.735
_cell_measurement_theta_max      16.4375

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18497
_diffrn_reflns_av_unetI/netI     0.1697
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5646
_reflns_number_gt                3324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0036(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5646
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sc1 Sc 0.26576(10) 0.69902(10) 0.34651(9) 0.0277(4) Uani 1 1 d . . . . .
O1 O 0.3299(4) 0.7714(4) 0.2371(4) 0.0445(17) Uani 1 1 d . . . . .
O2 O 0.1772(5) 0.7378(4) 0.2335(4) 0.0458(17) Uani 1 1 d . . . . .
N5 N 0.3860(4) 0.5184(4) 0.3447(4) 0.0256(15) Uani 1 1 d . . . . .
N9 N 0.1660(4) 0.8162(4) 0.4981(4) 0.0256(16) Uani 1 1 d . . . . .
N3 N 0.2081(4) 0.4849(4) 0.3492(4) 0.0269(15) Uani 1 1 d . . . . .
N6 N 0.3655(4) 0.7908(5) 0.4122(4) 0.0270(16) Uani 1 1 d . . . . .
N1 N 0.2774(4) 0.6311(4) 0.4835(4) 0.0225(15) Uani 1 1 d . . . . .
N2 N 0.1818(4) 0.5694(4) 0.3214(4) 0.0298(17) Uani 1 1 d . . . . .
N7 N 0.3498(4) 0.8225(4) 0.4952(4) 0.0267(16) Uani 1 1 d . . . . .
N4 N 0.3845(4) 0.6056(5) 0.3142(4) 0.0286(17) Uani 1 1 d . . . . .
N8 N 0.1572(4) 0.7838(5) 0.4147(4) 0.0291(17) Uani 1 1 d . . . . .
C23 C 0.3245(5) 0.3010(6) 0.3781(5) 0.0289(19) Uani 1 1 d . . . . .
H23 H 0.2762 0.3028 0.3346 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1365(5) 0.4287(6) 0.3328(5) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.1368 0.3667 0.3472 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0827(5) 0.8518(6) 0.5223(6) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.0700 0.8768 0.5775 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3728(6) 0.2212(6) 0.3920(5) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.3571 0.1700 0.3582 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4619(5) 0.4765(6) 0.3077(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.4796 0.4156 0.3168 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0167(6) 0.8471(6) 0.4553(6) 0.035(2) Uani 1 1 d . . . . .
H16 H -0.0477 0.8690 0.4541 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4438(6) 0.2147(6) 0.4543(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5095(6) 0.5357(6) 0.2548(6) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.5660 0.5244 0.2218 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0621(5) 0.4719(6) 0.2924(6) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.0031 0.4471 0.2726 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3493(6) 0.8467(6) 0.7834(5) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.3887 0.8182 0.8254 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2247(5) 0.5464(5) 0.6357(4) 0.0266(19) Uani 1 1 d . . . . .
H3 H 0.2033 0.5179 0.6870 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4225(5) 0.8769(6) 0.5184(6) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.4280 0.9062 0.5725 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3303(5) 0.8025(6) 0.7061(5) 0.0293(19) Uani 1 1 d . . . . .
H30 H 0.3573 0.7446 0.6968 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4486(6) 0.8299(6) 0.3864(6) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.4768 0.8217 0.3311 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2546(5) 0.4968(5) 0.5652(4) 0.0305(19) Uani 1 1 d . . . . .
H4 H 0.2577 0.4333 0.5693 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2267(5) 0.6373(5) 0.6291(5) 0.0264(19) Uani 1 1 d . . . . .
H2 H 0.2070 0.6722 0.6773 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4156(6) 0.3697(6) 0.4871(6) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.4312 0.4204 0.5215 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2807(5) 0.5395(5) 0.4875(5) 0.0228(18) Uani 1 1 d . . . . .
C20 C 0.4652(6) 0.2921(6) 0.5012(6) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.5148 0.2908 0.5434 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2716(5) 0.8413(5) 0.6404(5) 0.0291(19) Uani 1 1 d . . . . .
C15 C 0.0662(5) 0.8035(6) 0.3907(6) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.0395 0.7890 0.3360 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3431(5) 0.3793(6) 0.4250(5) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.2404(5) 0.9283(5) 0.6573(5) 0.0325(18) Uani 1 1 d . . . . .
H26 H 0.2047 0.9595 0.6144 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4582(6) 0.6150(6) 0.2594(6) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.4731 0.6682 0.2283 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0931(5) 0.5612(7) 0.2871(5) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.0567 0.6090 0.2628 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2603(6) 0.9718(6) 0.7366(5) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.2370 1.0310 0.7458 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4882(6) 0.8839(6) 0.4513(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.5464 0.9175 0.4497 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4977(8) 0.1285(7) 0.4713(7) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.4821 0.1067 0.5294 0.090 Uiso 1 1 calc R U . . .
H22B H 0.5673 0.1394 0.4671 0.090 Uiso 1 1 calc R U . . .
H22C H 0.4787 0.0832 0.4287 0.090 Uiso 1 1 calc R U . . .
C1 C 0.2563(5) 0.6813(5) 0.5547(4) 0.0235(17) Uani 1 1 d . . . . .
C28 C 0.3126(6) 0.9302(7) 0.8005(6) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.2517(8) 0.7717(6) 0.1970(5) 0.045(2) Uani 1 1 d . . . . .
C33 C 0.2441(8) 0.8110(7) 0.1087(5) 0.062(3) Uani 1 1 d . . . . .
H33A H 0.2984 0.8518 0.0988 0.093 Uiso 1 1 calc R U . . .
H33B H 0.1834 0.8443 0.1036 0.093 Uiso 1 1 calc R U . . .
H33C H 0.2455 0.7627 0.0658 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3266(8) 0.9748(7) 0.8866(6) 0.071(3) Uani 1 1 d . . . . .
H31A H 0.3087 0.9329 0.9327 0.106 Uiso 1 1 calc R U . . .
H31B H 0.2857 1.0284 0.8900 0.106 Uiso 1 1 calc R U . . .
H31C H 0.3943 0.9922 0.8932 0.106 Uiso 1 1 calc R U . . .
B2 B 0.2603(6) 0.7899(6) 0.5487(5) 0.0245(19) Uani 1 1 d . . . . .
B1 B 0.3043(6) 0.4793(6) 0.4032(6) 0.022(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sc1 N6 2.194(7) . ?
Sc1 O1 2.198(6) . ?
Sc1 N4 2.213(7) . ?
Sc1 O2 2.216(6) . ?
Sc1 N8 2.231(7) . ?
Sc1 N2 2.287(7) . ?
Sc1 N1 2.358(6) . ?
Sc1 C32 2.566(8) . ?
O1 C32 1.250(11) . ?
O2 C32 1.281(11) . ?
N5 C11 1.352(9) . ?
N5 N4 1.382(8) . ?
N5 B1 1.563(10) . ?
N9 C17 1.326(9) . ?
N9 N8 1.385(8) . ?
N9 B2 1.574(10) . ?
N3 C8 1.323(9) . ?
N3 N2 1.380(8) . ?
N3 B1 1.576(10) . ?
N6 C12 1.352(9) . ?
N6 N7 1.389(8) . ?
N1 C1 1.366(9) . ?
N1 C5 1.366(9) . ?
N2 C6 1.346(9) . ?
N7 C14 1.342(9) . ?
N7 B2 1.569(10) . ?
N4 C9 1.337(10) . ?
N8 C15 1.347(9) . ?
C23 C22 1.382(11) . ?
C23 C18 1.398(11) . ?
C23 H23 0.9500 . ?
C8 C7 1.367(11) . ?
C8 H8 0.9500 . ?
C17 C16 1.387(12) . ?
C17 H17 0.9500 . ?
C22 C21 1.382(12) . ?
C22 H22 0.9500 . ?
C11 C10 1.373(11) . ?
C11 H11 0.9500 . ?
C16 C15 1.376(11) . ?
C16 H16 0.9500 . ?
C21 C20 1.397(12) . ?
C21 C24 1.509(12) . ?
C10 C9 1.381(11) . ?
C10 H10 0.9500 . ?
C7 C6 1.400(13) . ?
C7 H7 0.9500 . ?
C29 C28 1.369(12) . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C3 C2 1.357(10) . ?
C3 C4 1.383(10) . ?
C3 H3 0.9500 . ?
C14 C13 1.386(12) . ?
C14 H14 0.9500 . ?
C30 C25 1.427(10) . ?
C30 H30 0.9500 . ?
C12 C13 1.400(12) . ?
C12 H12 0.9500 . ?
C4 C5 1.410(10) . ?
C4 H4 0.9500 . ?
C2 C1 1.388(9) . ?
C2 H2 0.9500 . ?
C19 C20 1.362(12) . ?
C19 C18 1.398(11) . ?
C19 H19 0.9500 . ?
C5 B1 1.620(11) . ?
C20 H20 0.9500 . ?
C25 C26 1.391(10) . ?
C25 B2 1.622(11) . ?
C15 H15 0.9500 . ?
C18 B1 1.619(12) . ?
C26 C27 1.417(10) . ?
C26 H26 0.9500 . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C27 C28 1.375(12) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C24 H22A 0.9800 . ?
C24 H22B 0.9800 . ?
C24 H22C 0.9800 . ?
C1 B2 1.622(11) . ?
C28 C31 1.503(12) . ?
C32 C33 1.492(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N6 Sc1 O1 78.3(2) . . ?
N6 Sc1 N4 91.6(2) . . ?
O1 Sc1 N4 80.4(2) . . ?
N6 Sc1 O2 123.6(3) . . ?
O1 Sc1 O2 59.1(2) . . ?
N4 Sc1 O2 113.4(2) . . ?
N6 Sc1 N8 81.5(2) . . ?
O1 Sc1 N8 111.2(3) . . ?
N4 Sc1 N8 164.8(2) . . ?
O2 Sc1 N8 81.6(2) . . ?
N6 Sc1 N2 157.7(2) . . ?
O1 Sc1 N2 119.2(2) . . ?
N4 Sc1 N2 79.0(2) . . ?
O2 Sc1 N2 78.7(2) . . ?
N8 Sc1 N2 102.4(2) . . ?
N6 Sc1 N1 78.9(2) . . ?
O1 Sc1 N1 151.4(2) . . ?
N4 Sc1 N1 83.3(2) . . ?
O2 Sc1 N1 149.5(2) . . ?
N8 Sc1 N1 82.1(2) . . ?
N2 Sc1 N1 79.9(2) . . ?
N6 Sc1 C32 101.8(3) . . ?
O1 Sc1 C32 29.1(3) . . ?
N4 Sc1 C32 96.7(3) . . ?
O2 Sc1 C32 29.9(3) . . ?
N8 Sc1 C32 98.0(3) . . ?
N2 Sc1 C32 99.4(3) . . ?
N1 Sc1 C32 179.4(3) . . ?
C32 O1 Sc1 92.0(5) . . ?
C32 O2 Sc1 90.3(5) . . ?
C11 N5 N4 107.5(6) . . ?
C11 N5 B1 129.6(7) . . ?
N4 N5 B1 122.6(6) . . ?
C17 N9 N8 109.1(6) . . ?
C17 N9 B2 132.9(7) . . ?
N8 N9 B2 116.9(6) . . ?
C8 N3 N2 108.6(6) . . ?
C8 N3 B1 134.6(7) . . ?
N2 N3 B1 116.0(6) . . ?
C12 N6 N7 105.1(6) . . ?
C12 N6 Sc1 131.9(5) . . ?
N7 N6 Sc1 122.9(4) . . ?
C1 N1 C5 121.1(6) . . ?
C1 N1 Sc1 118.6(5) . . ?
C5 N1 Sc1 118.2(5) . . ?
C6 N2 N3 106.4(7) . . ?
C6 N2 Sc1 127.5(6) . . ?
N3 N2 Sc1 125.6(4) . . ?
C14 N7 N6 109.6(6) . . ?
C14 N7 B2 129.7(7) . . ?
N6 N7 B2 120.6(6) . . ?
C9 N4 N5 107.7(6) . . ?
C9 N4 Sc1 130.3(6) . . ?
N5 N4 Sc1 121.6(4) . . ?
C15 N8 N9 105.3(6) . . ?
C15 N8 Sc1 128.6(6) . . ?
N9 N8 Sc1 125.4(4) . . ?
C22 C23 C18 123.2(7) . . ?
C22 C23 H23 118.4 . . ?
C18 C23 H23 118.4 . . ?
N3 C8 C7 110.8(8) . . ?
N3 C8 H8 124.6 . . ?
C7 C8 H8 124.6 . . ?
N9 C17 C16 110.0(7) . . ?
N9 C17 H17 125.0 . . ?
C16 C17 H17 125.0 . . ?
C21 C22 C23 121.0(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N5 C11 C10 109.3(7) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
C15 C16 C17 103.9(7) . . ?
C15 C16 H16 128.0 . . ?
C17 C16 H16 128.0 . . ?
C22 C21 C20 117.2(8) . . ?
C22 C21 C24 122.4(9) . . ?
C20 C21 C24 120.4(8) . . ?
C11 C10 C9 105.8(7) . . ?
C11 C10 H10 127.1 . . ?
C9 C10 H10 127.1 . . ?
C8 C7 C6 104.1(7) . . ?
C8 C7 H7 128.0 . . ?
C6 C7 H7 128.0 . . ?
C28 C29 C30 121.7(8) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
N7 C14 C13 109.8(8) . . ?
N7 C14 H14 125.1 . . ?
C13 C14 H14 125.1 . . ?
C29 C30 C25 122.0(8) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
N6 C12 C13 111.7(7) . . ?
N6 C12 H12 124.2 . . ?
C13 C12 H12 124.2 . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C20 C19 C18 124.1(8) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N1 C5 C4 118.7(7) . . ?
N1 C5 B1 121.6(7) . . ?
C4 C5 B1 119.5(7) . . ?
C19 C20 C21 120.6(8) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C26 C25 C30 114.9(7) . . ?
C26 C25 B2 125.1(7) . . ?
C30 C25 B2 119.3(7) . . ?
N8 C15 C16 111.6(7) . . ?
N8 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C19 C18 C23 113.9(7) . . ?
C19 C18 B1 118.5(7) . . ?
C23 C18 B1 126.6(7) . . ?
C25 C26 C27 121.9(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
N4 C9 C10 109.7(8) . . ?
N4 C9 H9 125.2 . . ?
C10 C9 H9 125.2 . . ?
N2 C6 C7 110.0(8) . . ?
N2 C6 H6 125.0 . . ?
C7 C6 H6 125.0 . . ?
C28 C27 C26 121.5(8) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C14 C13 C12 103.8(7) . . ?
C14 C13 H13 128.1 . . ?
C12 C13 H13 128.1 . . ?
C21 C24 H22A 109.5 . . ?
C21 C24 H22B 109.5 . . ?
H22A C24 H22B 109.5 . . ?
C21 C24 H22C 109.5 . . ?
H22A C24 H22C 109.5 . . ?
H22B C24 H22C 109.5 . . ?
N1 C1 C2 118.5(7) . . ?
N1 C1 B2 119.5(6) . . ?
C2 C1 B2 121.9(6) . . ?
C29 C28 C27 117.7(8) . . ?
C29 C28 C31 121.7(9) . . ?
C27 C28 C31 120.5(9) . . ?
O1 C32 O2 118.5(7) . . ?
O1 C32 C33 121.3(10) . . ?
O2 C32 C33 120.2(9) . . ?
O1 C32 Sc1 58.8(4) . . ?
O2 C32 Sc1 59.7(4) . . ?
C33 C32 Sc1 178.1(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
N7 B2 N9 108.4(5) . . ?
N7 B2 C25 104.0(6) . . ?
N9 B2 C25 113.6(6) . . ?
N7 B2 C1 111.4(6) . . ?
N9 B2 C1 104.4(6) . . ?
C25 B2 C1 115.1(6) . . ?
N5 B1 N3 106.5(6) . . ?
N5 B1 C18 103.0(6) . . ?
N3 B1 C18 116.2(6) . . ?
N5 B1 C5 114.1(6) . . ?
N3 B1 C5 103.2(6) . . ?
C18 B1 C5 114.1(7) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1860820'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 B2 N9 Sc, 2(C6 H6)'
_chemical_formula_sum            'C44 H44 B2 N9 Sc'
_chemical_formula_weight         765.46

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2075(9)
_cell_length_b                   11.9288(10)
_cell_length_c                   18.5503(16)
_cell_angle_alpha                104.426(4)
_cell_angle_beta                 92.714(5)
_cell_angle_gamma                112.543(4)
_cell_volume                     1994.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8437
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      22.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55813
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7825
_reflns_number_gt                5963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.4367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7825
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 . ?

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
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) . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.048

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1860822'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 B2 N9 O2 Sc, 2(C6 H6)'
_chemical_formula_sum            'C44 H42 B2 N9 O2 Sc'
_chemical_formula_weight         795.45

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9337(7)
_cell_length_b                   13.0637(5)
_cell_length_c                   13.3321(7)
_cell_angle_alpha                67.293(2)
_cell_angle_beta                 82.797(3)
_cell_angle_gamma                75.727(2)
_cell_volume                     2012.73(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             832.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    0.233
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.7282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28306
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9505
_reflns_number_gt                6892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+1.1813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9505
_refine_ls_number_parameters     617
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sc1 Sc 0.77742(3) 0.20601(3) 0.54713(3) 0.02123(12) Uani 1 1 d . . . . .
O1 O 0.91148(13) 0.05352(13) 0.59386(14) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.81367(14) 0.09819(14) 0.72273(14) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.90627(14) 0.27752(15) 0.43812(15) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.90117(14) 0.39206(15) 0.39426(15) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.78906(14) 0.33791(15) 0.61398(15) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.80329(13) 0.44489(15) 0.54994(15) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.67243(13) 0.36080(14) 0.42145(14) 0.0192(4) Uani 1 1 d . . . . .
N8 N 0.61646(14) 0.16580(15) 0.61507(15) 0.0235(4) Uani 1 1 d . . . . .
N9 N 0.53567(14) 0.17630(14) 0.55188(15) 0.0223(4) Uani 1 1 d . . . . .
N6 N 0.75081(14) 0.12104(15) 0.44032(15) 0.0240(4) Uani 1 1 d . . . . .
N7 N 0.65436(14) 0.14424(15) 0.39628(15) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.99910(17) 0.2291(2) 0.40262(19) 0.0278(5) Uani 1 1 d . . . . .
H9 H 1.0237 0.1496 0.4206 0.033 Uiso 1 1 calc R U . . .
C10 C 1.05458(18) 0.3097(2) 0.3364(2) 0.0315(5) Uani 1 1 d . . . . .
H10 H 1.1224 0.2976 0.3010 0.038 Uiso 1 1 calc R U . . .
C11 C 0.98966(17) 0.4114(2) 0.33301(19) 0.0273(5) Uani 1 1 d . . . . .
H11 H 1.0052 0.4842 0.2934 0.033 Uiso 1 1 calc R U . . .
C6 C 0.77598(18) 0.3344(2) 0.7160(2) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.7655 0.2698 0.7778 0.036 Uiso 1 1 calc R U . . .
C7 C 0.77985(18) 0.4384(2) 0.7192(2) 0.0324(5) Uani 1 1 d . . . . .
H7 H 0.7726 0.4587 0.7813 0.039 Uiso 1 1 calc R U . . .
C8 C 0.79640(16) 0.5055(2) 0.6127(2) 0.0269(5) Uani 1 1 d . . . . .
H8 H 0.8021 0.5826 0.5876 0.032 Uiso 1 1 calc R U . . .
C18 C 0.83316(16) 0.60277(18) 0.35306(18) 0.0236(4) Uani 1 1 d . . . . .
C23 C 0.90370(17) 0.64921(19) 0.3855(2) 0.0266(5) Uani 1 1 d . . . . .
H23 H 0.9288 0.6130 0.4575 0.032 Uiso 1 1 calc R U . . .
C22 C 0.93815(19) 0.7455(2) 0.3169(2) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.9850 0.7746 0.3431 0.038 Uiso 1 1 calc R U . . .
C21 C 0.90553(19) 0.8009(2) 0.2101(2) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.8358(2) 0.7567(2) 0.1758(2) 0.0338(5) Uani 1 1 d . . . . .
H20 H 0.8115 0.7928 0.1035 0.041 Uiso 1 1 calc R U . . .
C19 C 0.80134(19) 0.6605(2) 0.24588(19) 0.0294(5) Uani 1 1 d . . . . .
H19 H 0.7536 0.6325 0.2196 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9472(3) 0.9031(2) 0.1335(3) 0.0479(7) Uani 1 1 d . . . . .
H24A H 0.9296 0.9629 0.1639 0.072 Uiso 1 1 calc R U . . .
H24B H 0.9142 0.9314 0.0628 0.072 Uiso 1 1 calc R U . . .
H24C H 1.0248 0.8814 0.1240 0.072 Uiso 1 1 calc R U . . .
C5 C 0.69074(16) 0.46553(17) 0.40010(17) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.60742(16) 0.56071(18) 0.36846(18) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.6198 0.6334 0.3560 0.028 Uiso 1 1 calc R U . . .
C3 C 0.50711(17) 0.55035(18) 0.35501(19) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.4492 0.6145 0.3371 0.030 Uiso 1 1 calc R U . . .
C2 C 0.49270(16) 0.44510(18) 0.36805(18) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.4251 0.4373 0.3548 0.027 Uiso 1 1 calc R U . . .
C1 C 0.57585(15) 0.35005(17) 0.40030(17) 0.0197(4) Uani 1 1 d . . . . .
C31 C 0.2515(2) 0.1896(3) 0.1442(2) 0.0451(7) Uani 1 1 d . . . . .
H31A H 0.2631 0.1089 0.1556 0.068 Uiso 1 1 calc R U . . .
H31B H 0.2702 0.2325 0.0685 0.068 Uiso 1 1 calc R U . . .
H31C H 0.1762 0.2182 0.1599 0.068 Uiso 1 1 calc R U . . .
C28 C 0.32044(19) 0.2037(2) 0.2190(2) 0.0314(5) Uani 1 1 d . . . . .
C27 C 0.33266(18) 0.1288(2) 0.3259(2) 0.0304(5) Uani 1 1 d . . . . .
H27 H 0.2944 0.0696 0.3537 0.037 Uiso 1 1 calc R U . . .
C26 C 0.39998(17) 0.13905(19) 0.3930(2) 0.0265(5) Uani 1 1 d . . . . .
H26 H 0.4067 0.0860 0.4659 0.032 Uiso 1 1 calc R U . . .
C25 C 0.45844(17) 0.22454(18) 0.35775(19) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.44377(19) 0.2992(2) 0.2502(2) 0.0304(5) Uani 1 1 d . . . . .
H30 H 0.4813 0.3590 0.2221 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3767(2) 0.2896(2) 0.1824(2) 0.0339(5) Uani 1 1 d . . . . .
H29 H 0.3692 0.3429 0.1097 0.041 Uiso 1 1 calc R U . . .
C15 C 0.57761(19) 0.13687(19) 0.71780(19) 0.0294(5) Uani 1 1 d . . . . .
H15 H 0.6170 0.1226 0.7791 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4714(2) 0.1307(2) 0.7217(2) 0.0322(5) Uani 1 1 d . . . . .
H16 H 0.4248 0.1126 0.7840 0.039 Uiso 1 1 calc R U . . .
C17 C 0.44865(18) 0.15656(18) 0.6158(2) 0.0268(5) Uani 1 1 d . . . . .
H17 H 0.3815 0.1599 0.5915 0.032 Uiso 1 1 calc R U . . .
C12 C 0.81612(18) 0.04368(19) 0.40532(19) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.8888 0.0119 0.4238 0.034 Uiso 1 1 calc R U . . .
C13 C 0.76298(19) 0.0169(2) 0.3389(2) 0.0327(5) Uani 1 1 d . . . . .
H13 H 0.7907 -0.0354 0.3035 0.039 Uiso 1 1 calc R U . . .
C14 C 0.66121(19) 0.08202(19) 0.3346(2) 0.0288(5) Uani 1 1 d . . . . .
H14 H 0.6049 0.0829 0.2945 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8896(2) 0.0350(2) 0.6919(2) 0.0340(6) Uani 1 1 d . . . . .
H32 H 0.9315 -0.0286 0.7448 0.041 Uiso 1 1 calc R U . . .
B1 B 0.80667(18) 0.4795(2) 0.4228(2) 0.0210(5) Uani 1 1 d . . . . .
B2 B 0.55332(18) 0.2252(2) 0.4251(2) 0.0214(5) Uani 1 1 d . . . . .
C1B C 0.8184(9) 0.3708(14) 0.1577(8) 0.071(3) Uani 0.67(2) 1 d D U P A 1
H1B H 0.7784 0.3696 0.2228 0.085 Uiso 0.67(2) 1 calc R U P A 1
C5C C 0.3564(14) 0.6935(12) 0.0121(9) 0.077(4) Uani 0.59(2) 1 d D U P B 4
H5C H 0.3195 0.6417 0.0061 0.092 Uiso 0.59(2) 1 calc R U P B 4
C5B C 0.9424(7) 0.2754(4) 0.0597(8) 0.061(2) Uani 0.67(2) 1 d DG U P A 1
H5B H 0.9882 0.2073 0.0567 0.073 Uiso 0.67(2) 1 calc R U P A 1
C6B C 0.8828(11) 0.2746(8) 0.1525(5) 0.064(3) Uani 0.67(2) 1 d DG U P A 1
H6B H 0.8869 0.2055 0.2138 0.077 Uiso 0.67(2) 1 calc R U P A 1
C2B C 0.8104(8) 0.4709(10) 0.0688(10) 0.079(4) Uani 0.67(2) 1 d DG U P A 1
H2B H 0.7642 0.5385 0.0722 0.095 Uiso 0.67(2) 1 calc R U P A 1
C3B C 0.8692(9) 0.4732(5) -0.0245(7) 0.070(4) Uani 0.67(2) 1 d DG U P A 1
H3B H 0.8640 0.5423 -0.0858 0.084 Uiso 0.67(2) 1 calc R U P A 1
C4B C 0.9355(6) 0.3756(7) -0.0294(6) 0.062(2) Uani 0.67(2) 1 d DG U P A 1
H4B H 0.9766 0.3770 -0.0940 0.074 Uiso 0.67(2) 1 calc R U P A 1
C6C C 0.4488(11) 0.6556(7) 0.0710(9) 0.068(3) Uani 0.59(2) 1 d DG U P B 4
H6C H 0.4746 0.5764 0.1076 0.082 Uiso 0.59(2) 1 calc R U P B 4
C4C C 0.3204(9) 0.8104(13) -0.0377(9) 0.102(5) Uani 0.59(2) 1 d DG U P B 4
H4C H 0.2563 0.8392 -0.0766 0.123 Uiso 0.59(2) 1 calc R U P B 4
C3C C 0.3752(10) 0.8847(8) -0.0317(11) 0.127(6) Uani 0.59(2) 1 d DG U P B 4
H3C H 0.3497 0.9641 -0.0675 0.152 Uiso 0.59(2) 1 calc R U P B 4
C2C C 0.4668(11) 0.8454(8) 0.0255(13) 0.098(6) Uani 0.59(2) 1 d DG U P B 4
H2C H 0.5046 0.8974 0.0294 0.117 Uiso 0.59(2) 1 calc R U P B 4
C1C C 0.5037(9) 0.7309(9) 0.0772(10) 0.083(5) Uani 0.59(2) 1 d DG U P B 4
H1C H 0.5671 0.7034 0.1172 0.099 Uiso 0.59(2) 1 calc R U P B 4
C5A C 0.9376(18) 0.344(3) 0.008(2) 0.088(6) Uani 0.33(2) 1 d D U P A 2
H5A H 0.9883 0.3160 -0.0381 0.105 Uiso 0.33(2) 1 calc R U P A 2
C2A C 0.7893(19) 0.4214(18) 0.142(2) 0.065(5) Uani 0.33(2) 1 d D U P A 2
H2A H 0.7378 0.4496 0.1882 0.079 Uiso 0.33(2) 1 calc R U P A 2
C1A C 0.828(2) 0.3085(15) 0.1697(14) 0.061(5) Uani 0.33(2) 1 d D U P A 2
H1A H 0.8039 0.2560 0.2347 0.073 Uiso 0.33(2) 1 calc R U P A 2
C3A C 0.826(2) 0.494(2) 0.048(2) 0.081(7) Uani 0.33(2) 1 d D U P A 2
H3A H 0.7976 0.5732 0.0282 0.097 Uiso 0.33(2) 1 calc R U P A 2
C6A C 0.9037(19) 0.2705(16) 0.103(2) 0.079(6) Uani 0.33(2) 1 d D U P A 2
H6A H 0.9326 0.1913 0.1225 0.095 Uiso 0.33(2) 1 calc R U P A 2
C4A C 0.900(2) 0.458(2) -0.0213(17) 0.072(7) Uani 0.33(2) 1 d D U P A 2
H4A H 0.9247 0.5105 -0.0865 0.087 Uiso 0.33(2) 1 calc R U P A 2
C1D C 0.5191(16) 0.744(2) 0.0656(15) 0.083(6) Uani 0.41(2) 1 d D U P B 3
H1D H 0.5821 0.7428 0.0961 0.100 Uiso 0.41(2) 1 calc R U P B 3
C5D C 0.410(2) 0.638(3) 0.0348(17) 0.108(6) Uani 0.41(2) 1 d D U P B 3
H5D H 0.3940 0.5699 0.0378 0.130 Uiso 0.41(2) 1 calc R U P B 3
C6D C 0.4952(18) 0.642(2) 0.0838(16) 0.099(6) Uani 0.41(2) 1 d D U P B 3
H6D H 0.5378 0.5736 0.1305 0.119 Uiso 0.41(2) 1 calc R U P B 3
C4D C 0.350(2) 0.745(3) -0.019(2) 0.107(8) Uani 0.41(2) 1 d D U P B 3
H4D H 0.2866 0.7468 -0.0487 0.128 Uiso 0.41(2) 1 calc R U P B 3
C3D C 0.3697(16) 0.8508(19) -0.0369(19) 0.113(7) Uani 0.41(2) 1 d D U P B 3
H3D H 0.3233 0.9201 -0.0769 0.136 Uiso 0.41(2) 1 calc R U P B 3
C2D C 0.4591(17) 0.8476(18) 0.0069(19) 0.084(6) Uani 0.41(2) 1 d D U P B 3
H2D H 0.4800 0.9156 -0.0027 0.100 Uiso 0.41(2) 1 calc R U P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sc1 N4 2.2078(19) . ?
Sc1 N6 2.2158(19) . ?
Sc1 O1 2.2300(16) . ?
Sc1 O2 2.2558(17) . ?
Sc1 N8 2.2648(18) . ?
Sc1 N2 2.2657(19) . ?
Sc1 N1 2.3110(17) . ?
O1 C32 1.242(3) . ?
O2 C32 1.256(3) . ?
N4 C9 1.334(3) . ?
N4 N5 1.368(2) . ?
N5 C11 1.338(3) . ?
N5 B1 1.573(3) . ?
N2 C6 1.333(3) . ?
N2 N3 1.372(3) . ?
N3 C8 1.339(3) . ?
N3 B1 1.574(3) . ?
N1 C5 1.361(3) . ?
N1 C1 1.366(3) . ?
N8 C15 1.339(3) . ?
N8 N9 1.372(2) . ?
N9 C17 1.339(3) . ?
N9 B2 1.568(3) . ?
N6 C12 1.341(3) . ?
N6 N7 1.361(2) . ?
N7 C14 1.345(3) . ?
N7 B2 1.575(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C18 C19 1.394(3) . ?
C18 C23 1.401(3) . ?
C18 B1 1.616(3) . ?
C23 C22 1.380(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.390(4) . ?
C22 H22 0.9500 . ?
C21 C20 1.385(3) . ?
C21 C24 1.511(3) . ?
C20 C19 1.385(3) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C4 1.390(3) . ?
C5 B1 1.632(3) . ?
C4 C3 1.378(3) . ?
C4 H4 0.9500 . ?
C3 C2 1.374(3) . ?
C3 H3 0.9500 . ?
C2 C1 1.389(3) . ?
C2 H2 0.9500 . ?
C1 B2 1.627(3) . ?
C31 C28 1.507(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 C27 1.385(4) . ?
C28 C29 1.385(3) . ?
C27 C26 1.386(3) . ?
C27 H27 0.9500 . ?
C26 C25 1.401(3) . ?
C26 H26 0.9500 . ?
C25 C30 1.393(3) . ?
C25 B2 1.612(3) . ?
C30 C29 1.386(3) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C32 H32 0.9500 . ?
C1B C6B 1.347(9) . ?
C1B C2B 1.376(9) . ?
C1B H1B 0.9500 . ?
C5C C6C 1.389(11) . ?
C5C C4C 1.391(10) . ?
C5C H5C 0.9500 . ?
C5B C6B 1.3721 . ?
C5B C4B 1.3787 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C2B C3B 1.3676 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3695 . ?
C3B H3B 0.9500 . ?
C4B H4B 0.9500 . ?
C6C C1C 1.3785 . ?
C6C H6C 0.9500 . ?
C4C C3C 1.3644 . ?
C4C H4C 0.9500 . ?
C3C C2C 1.3681 . ?
C3C H3C 0.9500 . ?
C2C C1C 1.3687 . ?
C2C H2C 0.9500 . ?
C1C H1C 0.9500 . ?
C5A C4A 1.356(14) . ?
C5A C6A 1.357(14) . ?
C5A H5A 0.9500 . ?
C2A C1A 1.351(13) . ?
C2A C3A 1.364(14) . ?
C2A H2A 0.9500 . ?
C1A C6A 1.372(11) . ?
C1A H1A 0.9500 . ?
C3A C4A 1.371(14) . ?
C3A H3A 0.9500 . ?
C6A H6A 0.9500 . ?
C4A H4A 0.9500 . ?
C1D C2D 1.365(13) . ?
C1D C6D 1.365(14) . ?
C1D H1D 0.9500 . ?
C5D C6D 1.370(14) . ?
C5D C4D 1.377(14) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C4D C3D 1.389(14) . ?
C4D H4D 0.9500 . ?
C3D C2D 1.344(13) . ?
C3D H3D 0.9500 . ?
C2D H2D 0.9500 . ?

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
N4 Sc1 N6 92.37(7) . . ?
N4 Sc1 O1 79.93(6) . . ?
N6 Sc1 O1 79.35(7) . . ?
N4 Sc1 O2 118.41(7) . . ?
N6 Sc1 O2 118.09(7) . . ?
O1 Sc1 O2 58.19(6) . . ?
N4 Sc1 N8 163.01(7) . . ?
N6 Sc1 N8 80.16(7) . . ?
O1 Sc1 N8 113.20(6) . . ?
O2 Sc1 N8 78.47(7) . . ?
N4 Sc1 N2 80.55(7) . . ?
N6 Sc1 N2 163.58(7) . . ?
O1 Sc1 N2 113.55(7) . . ?
O2 Sc1 N2 78.19(7) . . ?
N8 Sc1 N2 102.48(7) . . ?
N4 Sc1 N1 81.68(6) . . ?
N6 Sc1 N1 81.81(6) . . ?
O1 Sc1 N1 152.97(7) . . ?
O2 Sc1 N1 148.84(7) . . ?
N8 Sc1 N1 82.15(6) . . ?
N2 Sc1 N1 82.51(6) . . ?
C32 O1 Sc1 90.83(14) . . ?
C32 O2 Sc1 89.30(15) . . ?
C9 N4 N5 106.23(17) . . ?
C9 N4 Sc1 132.27(15) . . ?
N5 N4 Sc1 121.48(13) . . ?
C11 N5 N4 108.91(17) . . ?
C11 N5 B1 128.77(18) . . ?
N4 N5 B1 122.19(17) . . ?
C6 N2 N3 106.44(18) . . ?
C6 N2 Sc1 129.72(16) . . ?
N3 N2 Sc1 123.64(14) . . ?
C8 N3 N2 109.07(18) . . ?
C8 N3 B1 132.12(19) . . ?
N2 N3 B1 118.04(17) . . ?
C5 N1 C1 120.20(17) . . ?
C5 N1 Sc1 117.95(13) . . ?
C1 N1 Sc1 118.17(13) . . ?
C15 N8 N9 106.82(18) . . ?
C15 N8 Sc1 129.28(16) . . ?
N9 N8 Sc1 123.74(14) . . ?
C17 N9 N8 108.67(18) . . ?
C17 N9 B2 132.28(19) . . ?
N8 N9 B2 118.19(16) . . ?
C12 N6 N7 106.78(18) . . ?
C12 N6 Sc1 131.68(15) . . ?
N7 N6 Sc1 121.54(13) . . ?
C14 N7 N6 108.91(17) . . ?
C14 N7 B2 128.70(18) . . ?
N6 N7 B2 122.24(17) . . ?
N4 C9 C10 111.1(2) . . ?
N4 C9 H9 124.5 . . ?
C10 C9 H9 124.5 . . ?
C11 C10 C9 104.4(2) . . ?
C11 C10 H10 127.8 . . ?
C9 C10 H10 127.8 . . ?
N5 C11 C10 109.3(2) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N2 C6 C7 110.6(2) . . ?
N2 C6 H6 124.7 . . ?
C7 C6 H6 124.7 . . ?
C8 C7 C6 104.7(2) . . ?
C8 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
N3 C8 C7 109.1(2) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
C19 C18 C23 114.9(2) . . ?
C19 C18 B1 120.13(19) . . ?
C23 C18 B1 123.95(19) . . ?
C22 C23 C18 122.5(2) . . ?
C22 C23 H23 118.7 . . ?
C18 C23 H23 118.7 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C20 C21 C22 117.5(2) . . ?
C20 C21 C24 121.3(2) . . ?
C22 C21 C24 121.2(2) . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C19 C18 123.2(2) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
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 119.85(18) . . ?
N1 C5 B1 120.59(17) . . ?
C4 C5 B1 119.28(18) . . ?
C3 C4 C5 120.51(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C2 C3 C4 118.55(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C2 C1 120.75(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N1 C1 C2 119.66(18) . . ?
N1 C1 B2 120.58(17) . . ?
C2 C1 B2 119.43(18) . . ?
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 . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C31 121.1(2) . . ?
C29 C28 C31 121.2(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C26 C25 122.6(2) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C30 C25 C26 115.1(2) . . ?
C30 C25 B2 120.09(19) . . ?
C26 C25 B2 123.7(2) . . ?
C29 C30 C25 122.7(2) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
N8 C15 C16 110.1(2) . . ?
N8 C15 H15 124.9 . . ?
C16 C15 H15 124.9 . . ?
C17 C16 C15 104.8(2) . . ?
C17 C16 H16 127.6 . . ?
C15 C16 H16 127.6 . . ?
N9 C17 C16 109.5(2) . . ?
N9 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
N6 C12 C13 110.3(2) . . ?
N6 C12 H12 124.8 . . ?
C13 C12 H12 124.8 . . ?
C14 C13 C12 105.2(2) . . ?
C14 C13 H13 127.4 . . ?
C12 C13 H13 127.4 . . ?
N7 C14 C13 108.8(2) . . ?
N7 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
O1 C32 O2 121.7(2) . . ?
O1 C32 H32 119.2 . . ?
O2 C32 H32 119.2 . . ?
N5 B1 N3 107.03(16) . . ?
N5 B1 C18 105.12(17) . . ?
N3 B1 C18 115.15(17) . . ?
N5 B1 C5 111.87(17) . . ?
N3 B1 C5 103.04(16) . . ?
C18 B1 C5 114.58(17) . . ?
N9 B2 N7 107.07(16) . . ?
N9 B2 C25 114.69(17) . . ?
N7 B2 C25 104.89(17) . . ?
N9 B2 C1 103.32(17) . . ?
N7 B2 C1 111.60(16) . . ?
C25 B2 C1 115.17(17) . . ?
C6B C1B C2B 120.1(7) . . ?
C6B C1B H1B 119.9 . . ?
C2B C1B H1B 119.9 . . ?
C6C C5C C4C 117.1(9) . . ?
C6C C5C H5C 121.4 . . ?
C4C C5C H5C 121.4 . . ?
C6B C5B C4B 119.4 . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C1B C6B C5B 120.7(4) . . ?
C1B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C3B C2B C1B 120.0(4) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 119.9 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 119.9 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C1C C6C C5C 121.3(5) . . ?
C1C C6C H6C 119.4 . . ?
C5C C6C H6C 119.4 . . ?
C3C C4C C5C 121.4(5) . . ?
C3C C4C H4C 119.3 . . ?
C5C C4C H4C 119.3 . . ?
C4C C3C C2C 120.4 . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C3C C2C C1C 119.9 . . ?
C3C C2C H2C 120.1 . . ?
C1C C2C H2C 120.1 . . ?
C2C C1C C6C 119.9 . . ?
C2C C1C H1C 120.1 . . ?
C6C C1C H1C 120.1 . . ?
C4A C5A C6A 121.1(15) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C1A C2A C3A 118(2) . . ?
C1A C2A H2A 120.8 . . ?
C3A C2A H2A 120.8 . . ?
C2A C1A C6A 119.4(19) . . ?
C2A C1A H1A 120.3 . . ?
C6A C1A H1A 120.3 . . ?
C2A C3A C4A 123(2) . . ?
C2A C3A H3A 118.3 . . ?
C4A C3A H3A 118.3 . . ?
C5A C6A C1A 120.9(16) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
C5A C4A C3A 116.8(15) . . ?
C5A C4A H4A 121.6 . . ?
C3A C4A H4A 121.6 . . ?
C2D C1D C6D 124.9(15) . . ?
C2D C1D H1D 117.6 . . ?
C6D C1D H1D 117.6 . . ?
C6D C5D C4D 112(2) . . ?
C6D C5D H5D 124.0 . . ?
C4D C5D H5D 124.0 . . ?
C1D C6D C5D 120.1(19) . . ?
C1D C6D H6D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C5D C4D C3D 130(2) . . ?
C5D C4D H4D 115.2 . . ?
C3D C4D H4D 115.2 . . ?
C2D C3D C4D 114.8(15) . . ?
C2D C3D H3D 122.6 . . ?
C4D C3D H3D 122.6 . . ?
C3D C2D C1D 118.3(13) . . ?
C3D C2D H2D 120.8 . . ?
C1D C2D H2D 120.8 . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1860824'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H30 B3 F15 N9 O2 Sc, 2(C3 H9 O0.5 Si)'
_chemical_formula_sum            'C56 H48 B3 F15 N9 O3 Sc Si2'
_chemical_formula_weight         1313.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.353(4)
_cell_length_b                   12.6079(14)
_cell_length_c                   30.349(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.768(3)
_cell_angle_gamma                90
_cell_volume                     12419(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7559
_cell_measurement_theta_min      2.723
_cell_measurement_theta_max      22.0355

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             5360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8498.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70758
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             10596
_reflns_number_gt                7086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+31.4651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10596
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Sc1 Sc 0.58119(2) 0.72642(5) 0.57692(2) 0.02583(16) Uani 1 1 d . . . . .
F1 F 0.77271(6) 0.37379(16) 0.77936(7) 0.0421(5) Uani 1 1 d . . . . .
F2 F 0.83350(6) 0.32913(18) 0.75636(8) 0.0529(6) Uani 1 1 d . . . . .
F3 F 0.82893(7) 0.3910(2) 0.66841(9) 0.0628(7) Uani 1 1 d . . . . .
F4 F 0.76136(8) 0.4984(2) 0.60366(8) 0.0683(7) Uani 1 1 d . . . . .
F5 F 0.70091(7) 0.5463(2) 0.62567(7) 0.0544(6) Uani 1 1 d . . . . .
F6 F 0.64572(7) 0.51379(19) 0.76866(8) 0.0553(6) Uani 1 1 d . . . . .
F7 F 0.66213(9) 0.6247(2) 0.84998(10) 0.0756(8) Uani 1 1 d . . . . .
F8 F 0.73551(8) 0.72693(19) 0.89834(8) 0.0575(6) Uani 1 1 d . . . . .
F9 F 0.79086(6) 0.71881(16) 0.86187(7) 0.0448(5) Uani 1 1 d . . . . .
F10 F 0.77611(6) 0.60671(17) 0.78224(7) 0.0435(5) Uani 1 1 d . . . . .
F11 F 0.70944(7) 0.34519(16) 0.80846(7) 0.0467(6) Uani 1 1 d . . . . .
F12 F 0.67587(8) 0.15672(18) 0.80393(9) 0.0626(7) Uani 1 1 d . . . . .
F13 F 0.62651(8) 0.06681(18) 0.71546(10) 0.0681(7) Uani 1 1 d . . . . .
F14 F 0.61034(8) 0.17396(19) 0.63098(9) 0.0635(7) Uani 1 1 d . . . . .
F15 F 0.64432(6) 0.36076(16) 0.63396(7) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.63302(7) 0.68928(19) 0.64066(8) 0.0385(6) Uani 1 1 d . . . . .
O2 O 0.66049(7) 0.54337(18) 0.68077(8) 0.0304(5) Uani 1 1 d . . . . .
N1 N 0.52733(8) 0.7869(2) 0.51060(9) 0.0238(6) Uani 1 1 d . . . . .
N9 N 0.51059(8) 0.7977(2) 0.60343(9) 0.0293(6) Uani 1 1 d . . . . .
N8 N 0.55226(8) 0.8004(2) 0.61947(9) 0.0312(7) Uani 1 1 d . . . . .
N7 N 0.50106(8) 0.6167(2) 0.56233(9) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.54089(8) 0.5953(2) 0.57210(10) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.60923(8) 0.8983(2) 0.52268(11) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.61393(9) 0.8669(2) 0.56792(10) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.59717(8) 0.7143(2) 0.48591(10) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.60120(8) 0.6557(2) 0.52596(10) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.49049(9) 0.7963(2) 0.51224(10) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.46166(10) 0.8680(2) 0.48075(11) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.4365 0.8779 0.4826 0.033 Uiso 1 1 calc R U . . .
C3 C 0.46912(10) 0.9248(3) 0.44698(11) 0.0288(8) Uani 1 1 d . . . . .
H3 H 0.4495 0.9747 0.4259 0.035 Uiso 1 1 calc R U . . .
C4 C 0.50524(10) 0.9086(3) 0.44401(11) 0.0277(7) Uani 1 1 d . . . . .
H4 H 0.5100 0.9451 0.4197 0.033 Uiso 1 1 calc R U . . .
C5 C 0.53487(9) 0.8394(2) 0.47614(11) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.56732(12) 0.8700(3) 0.65707(12) 0.0399(9) Uani 1 1 d . . . . .
H15 H 0.5957 0.8868 0.6758 0.048 Uiso 1 1 calc R U . . .
C16 C 0.53592(12) 0.9130(3) 0.66442(13) 0.0430(10) Uani 1 1 d . . . . .
H16 H 0.5382 0.9645 0.6884 0.052 Uiso 1 1 calc R U . . .
C17 C 0.50053(12) 0.8664(3) 0.62990(12) 0.0371(9) Uani 1 1 d . . . . .
H17 H 0.4734 0.8805 0.6255 0.044 Uiso 1 1 calc R U . . .
C12 C 0.54537(12) 0.4902(3) 0.57620(13) 0.0386(9) Uani 1 1 d . . . . .
H12 H 0.5703 0.4536 0.5833 0.046 Uiso 1 1 calc R U . . .
C13 C 0.50916(12) 0.4422(3) 0.56873(13) 0.0429(10) Uani 1 1 d . . . . .
H13 H 0.5040 0.3685 0.5693 0.051 Uiso 1 1 calc R U . . .
C14 C 0.48177(11) 0.5249(3) 0.56020(12) 0.0373(9) Uani 1 1 d . . . . .
H14 H 0.4538 0.5177 0.5539 0.045 Uiso 1 1 calc R U . . .
C25 C 0.43581(10) 0.7245(3) 0.54502(11) 0.0299(8) Uani 1 1 d . . . . .
C26 C 0.42450(12) 0.7171(3) 0.58315(13) 0.0431(10) Uani 1 1 d . . . . .
H26 H 0.4456 0.7146 0.6162 0.052 Uiso 1 1 calc R U . . .
C27 C 0.38387(13) 0.7134(3) 0.57470(15) 0.0497(10) Uani 1 1 d . . . . .
H27 H 0.3778 0.7105 0.6020 0.060 Uiso 1 1 calc R U . . .
C28 C 0.35201(12) 0.7137(3) 0.52745(15) 0.0432(9) Uani 1 1 d . . . . .
C29 C 0.36245(11) 0.7133(3) 0.48890(13) 0.0370(9) Uani 1 1 d . . . . .
H29 H 0.3413 0.7098 0.4559 0.044 Uiso 1 1 calc R U . . .
C30 C 0.40324(10) 0.7180(3) 0.49761(12) 0.0316(8) Uani 1 1 d . . . . .
H30 H 0.4093 0.7166 0.4702 0.038 Uiso 1 1 calc R U . . .
C31 C 0.30732(14) 0.7122(4) 0.51812(19) 0.0698(14) Uani 1 1 d . . . . .
H31A H 0.3049 0.6706 0.5439 0.105 Uiso 1 1 calc R U . . .
H31B H 0.2903 0.6800 0.4859 0.105 Uiso 1 1 calc R U . . .
H31C H 0.2980 0.7849 0.5186 0.105 Uiso 1 1 calc R U . . .
C6 C 0.63825(11) 0.9379(3) 0.60020(15) 0.0452(10) Uani 1 1 d . . . . .
H6 H 0.6483 0.9336 0.6350 0.054 Uiso 1 1 calc R U . . .
C7 C 0.64671(14) 1.0192(3) 0.57536(18) 0.0625(13) Uani 1 1 d . . . . .
H7 H 0.6625 1.0813 0.5893 0.075 Uiso 1 1 calc R U . . .
C8 C 0.62759(13) 0.9914(3) 0.52639(17) 0.0516(11) Uani 1 1 d . . . . .
H8 H 0.6275 1.0316 0.4999 0.062 Uiso 1 1 calc R U . . .
C9 C 0.61972(10) 0.5652(3) 0.52463(13) 0.0355(8) Uani 1 1 d . . . . .
H9 H 0.6265 0.5099 0.5483 0.043 Uiso 1 1 calc R U . . .
C10 C 0.62755(12) 0.5628(3) 0.48460(15) 0.0452(10) Uani 1 1 d . . . . .
H10 H 0.6402 0.5074 0.4751 0.054 Uiso 1 1 calc R U . . .
C11 C 0.61315(12) 0.6579(3) 0.46116(15) 0.0430(9) Uani 1 1 d . . . . .
H11 H 0.6143 0.6803 0.4319 0.052 Uiso 1 1 calc R U . . .
C18 C 0.57906(11) 0.8677(3) 0.42505(14) 0.0396(9) Uani 1 1 d . . . . .
C23 C 0.61080(16) 0.9155(5) 0.42029(17) 0.0884(19) Uani 1 1 d . . . . .
H23 H 0.6352 0.9310 0.4495 0.106 Uiso 1 1 calc R U . . .
C22 C 0.6094(2) 0.9424(7) 0.3756(2) 0.130(3) Uani 1 1 d . . . . .
H22 H 0.6323 0.9773 0.3749 0.156 Uiso 1 1 calc R U . . .
C21 C 0.57605(18) 0.9201(5) 0.33293(18) 0.0875(19) Uani 1 1 d . . . . .
C20 C 0.54620(15) 0.8606(4) 0.33589(16) 0.0663(14) Uani 1 1 d . . . . .
H20 H 0.5240 0.8354 0.3064 0.080 Uiso 1 1 calc R U . . .
C19 C 0.54746(14) 0.8359(4) 0.38050(15) 0.0553(11) Uani 1 1 d . . . . .
H19 H 0.5256 0.7950 0.3808 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5731(2) 0.9526(7) 0.2830(2) 0.148(4) Uani 1 1 d . . . . .
H24A H 0.5969 0.9967 0.2880 0.222 Uiso 1 1 calc R U . . .
H24B H 0.5477 0.9931 0.2645 0.222 Uiso 1 1 calc R U . . .
H24C H 0.5728 0.8890 0.2642 0.222 Uiso 1 1 calc R U . . .
C32 C 0.73366(10) 0.4635(2) 0.70442(11) 0.0270(7) Uani 1 1 d . . . . .
C33 C 0.76859(10) 0.4075(3) 0.73483(11) 0.0292(8) Uani 1 1 d . . . . .
C34 C 0.80024(10) 0.3833(3) 0.72396(13) 0.0365(9) Uani 1 1 d . . . . .
C35 C 0.79811(12) 0.4144(3) 0.67974(14) 0.0402(9) Uani 1 1 d . . . . .
C36 C 0.76415(12) 0.4683(3) 0.64725(13) 0.0419(9) Uani 1 1 d . . . . .
C37 C 0.73294(11) 0.4920(3) 0.65997(12) 0.0359(8) Uani 1 1 d . . . . .
C38 C 0.71036(10) 0.5505(3) 0.77183(11) 0.0263(7) Uani 1 1 d . . . . .
C39 C 0.68276(11) 0.5617(3) 0.79117(13) 0.0356(9) Uani 1 1 d . . . . .
C40 C 0.69022(13) 0.6185(3) 0.83289(14) 0.0432(10) Uani 1 1 d . . . . .
C41 C 0.72712(12) 0.6700(3) 0.85739(12) 0.0387(9) Uani 1 1 d . . . . .
C42 C 0.75533(11) 0.6650(3) 0.83953(11) 0.0322(8) Uani 1 1 d . . . . .
C43 C 0.74643(10) 0.6059(3) 0.79747(11) 0.0281(8) Uani 1 1 d . . . . .
C44 C 0.67750(10) 0.3657(3) 0.72138(11) 0.0274(7) Uani 1 1 d . . . . .
C45 C 0.68449(11) 0.3073(3) 0.76301(12) 0.0345(8) Uani 1 1 d . . . . .
C46 C 0.66770(12) 0.2088(3) 0.76194(14) 0.0417(9) Uani 1 1 d . . . . .
C47 C 0.64237(12) 0.1638(3) 0.71733(16) 0.0448(10) Uani 1 1 d . . . . .
C48 C 0.63442(11) 0.2177(3) 0.67505(14) 0.0415(9) Uani 1 1 d . . . . .
C49 C 0.65220(10) 0.3152(3) 0.67760(12) 0.0312(8) Uani 1 1 d . . . . .
C50 C 0.66209(11) 0.6407(3) 0.67306(12) 0.0327(8) Uani 1 1 d . . . . .
H50 H 0.6867 0.6785 0.6929 0.039 Uiso 1 1 calc R U . . .
B2 B 0.48312(12) 0.7327(3) 0.55472(13) 0.0277(8) Uani 1 1 d . . . . .
B1 B 0.57970(12) 0.8309(3) 0.47611(14) 0.0299(9) Uani 1 1 d . . . . .
B3 B 0.69698(11) 0.4817(3) 0.72113(12) 0.0269(8) Uani 1 1 d . . . . .
Si1 Si 0.54463(6) 0.4501(2) 0.75468(11) 0.1320(9) Uani 1 1 d . . . . .
O3 O 0.5000 0.4145(8) 0.7500 0.220(5) Uani 1 2 d S T P A .
C51A C 0.5397(4) 0.5655(14) 0.7106(6) 0.110(4) Uani 0.465(9) 1 d . . P A 1
H51A H 0.5105 0.5795 0.6890 0.164 Uiso 0.465(9) 1 calc R U P A 1
H51B H 0.5536 0.5464 0.6905 0.164 Uiso 0.465(9) 1 calc R U P A 1
H51C H 0.5526 0.6292 0.7299 0.164 Uiso 0.465(9) 1 calc R U P A 1
C51B C 0.5472(4) 0.5920(12) 0.7526(6) 0.110(4) Uani 0.535(9) 1 d . . P A 2
H51D H 0.5524 0.6131 0.7248 0.164 Uiso 0.535(9) 1 calc R U P A 2
H51E H 0.5696 0.6180 0.7835 0.164 Uiso 0.535(9) 1 calc R U P A 2
H51F H 0.5210 0.6225 0.7484 0.164 Uiso 0.535(9) 1 calc R U P A 2
C52 C 0.5575(3) 0.3537(8) 0.7195(3) 0.174(4) Uani 1 1 d . . . . .
H52A H 0.5593 0.2830 0.7338 0.261 Uiso 1 1 calc R U . . .
H52B H 0.5841 0.3722 0.7206 0.261 Uiso 1 1 calc R U . . .
H52C H 0.5361 0.3537 0.6852 0.261 Uiso 1 1 calc R U . . .
C53 C 0.5807(3) 0.4464(9) 0.8193(3) 0.184(5) Uani 1 1 d . . . . .
H53A H 0.5738 0.5022 0.8368 0.276 Uiso 1 1 calc R U . . .
H53B H 0.6087 0.4579 0.8231 0.276 Uiso 1 1 calc R U . . .
H53C H 0.5793 0.3771 0.8330 0.276 Uiso 1 1 calc R U . . .
Si2 Si 0.74764(5) 0.32524(14) 0.95766(5) 0.0783(5) Uani 1 1 d . . . . .
O4 O 0.7345(2) 0.2443(11) 0.9920(3) 0.121(4) Uani 0.5 1 d . . P . .
C54 C 0.6941(2) 0.3327(9) 0.9098(3) 0.162(4) Uani 1 1 d . . . . .
H54A H 0.6840 0.2612 0.8979 0.243 Uiso 1 1 calc R U . . .
H54B H 0.6927 0.3762 0.8823 0.243 Uiso 1 1 calc R U . . .
H54C H 0.6770 0.3648 0.9237 0.243 Uiso 1 1 calc R U . . .
C55 C 0.7632(3) 0.4594(6) 0.9833(3) 0.143(3) Uani 1 1 d . . . . .
H55A H 0.7430 0.4875 0.9934 0.214 Uiso 1 1 calc R U . . .
H55B H 0.7645 0.5059 0.9582 0.214 Uiso 1 1 calc R U . . .
H55C H 0.7903 0.4563 1.0120 0.214 Uiso 1 1 calc R U . . .
C56 C 0.78110(19) 0.2779(5) 0.9316(2) 0.100(2) Uani 1 1 d . . . . .
H56A H 0.8095 0.2727 0.9578 0.149 Uiso 1 1 calc R U . . .
H56B H 0.7801 0.3277 0.9063 0.149 Uiso 1 1 calc R U . . .
H56C H 0.7717 0.2079 0.9168 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sc1 O1 2.056(2) . ?
Sc1 N6 2.170(3) . ?
Sc1 N4 2.175(3) . ?
Sc1 N8 2.206(3) . ?
Sc1 N1 2.217(2) . ?
Sc1 N2 2.219(3) . ?
F1 C33 1.360(4) . ?
F2 C34 1.351(4) . ?
F3 C35 1.345(4) . ?
F4 C36 1.335(4) . ?
F5 C37 1.347(4) . ?
F6 C39 1.348(4) . ?
F7 C40 1.340(4) . ?
F8 C41 1.346(4) . ?
F9 C42 1.342(4) . ?
F10 C43 1.352(4) . ?
F11 C45 1.351(4) . ?
F12 C46 1.343(4) . ?
F13 C47 1.342(4) . ?
F14 C48 1.343(4) . ?
F15 C49 1.350(4) . ?
O1 C50 1.234(4) . ?
O2 C50 1.256(4) . ?
O2 B3 1.549(4) . ?
N1 C5 1.366(4) . ?
N1 C1 1.368(4) . ?
N9 C17 1.339(4) . ?
N9 N8 1.367(4) . ?
N9 B2 1.589(4) . ?
N8 C15 1.345(4) . ?
N7 C14 1.340(4) . ?
N7 N6 1.368(4) . ?
N7 B2 1.575(5) . ?
N6 C12 1.334(4) . ?
N3 C8 1.329(5) . ?
N3 N2 1.364(4) . ?
N3 B1 1.583(5) . ?
N2 C6 1.327(4) . ?
N5 C11 1.342(4) . ?
N5 N4 1.373(4) . ?
N5 B1 1.576(5) . ?
N4 C9 1.335(4) . ?
C1 C2 1.388(4) . ?
C1 B2 1.640(5) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 B1 1.634(5) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C25 C30 1.395(4) . ?
C25 C26 1.395(5) . ?
C25 B2 1.612(5) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 C31 1.518(5) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C18 C23 1.366(6) . ?
C18 C19 1.382(5) . ?
C18 B1 1.607(5) . ?
C23 C22 1.377(7) . ?
C23 H23 0.9500 . ?
C22 C21 1.346(7) . ?
C22 H22 0.9500 . ?
C21 C20 1.355(7) . ?
C21 C24 1.528(6) . ?
C20 C19 1.370(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 C33 1.381(4) . ?
C32 C37 1.385(5) . ?
C32 B3 1.642(5) . ?
C33 C34 1.367(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.364(5) . ?
C36 C37 1.386(5) . ?
C38 C43 1.376(5) . ?
C38 C39 1.379(5) . ?
C38 B3 1.638(5) . ?
C39 C40 1.371(5) . ?
C40 C41 1.370(5) . ?
C41 C42 1.360(5) . ?
C42 C43 1.385(5) . ?
C44 C45 1.383(5) . ?
C44 C49 1.384(4) . ?
C44 B3 1.626(5) . ?
C45 C46 1.378(5) . ?
C46 C47 1.371(5) . ?
C47 C48 1.363(5) . ?
C48 C49 1.375(5) . ?
C50 H50 0.9500 . ?
Si1 O3 1.627(4) . ?
Si1 C51B 1.794(15) . ?
Si1 C53 1.803(8) . ?
Si1 C52 1.813(9) . ?
Si1 C51A 1.929(16) . ?
O3 Si1 1.627(3) 2_656 ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Si2 O4 1.623(9) 7_657 ?
Si2 O4 1.673(10) . ?
Si2 C56 1.824(6) . ?
Si2 C54 1.833(8) . ?
Si2 C55 1.842(7) . ?
O4 O4 1.014(15) 7_657 ?
O4 Si2 1.623(9) 7_657 ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
O1 Sc1 N6 101.22(10) . . ?
O1 Sc1 N4 96.75(10) . . ?
N6 Sc1 N4 94.10(10) . . ?
O1 Sc1 N8 91.25(10) . . ?
N6 Sc1 N8 82.88(10) . . ?
N4 Sc1 N8 171.87(10) . . ?
O1 Sc1 N1 173.03(10) . . ?
N6 Sc1 N1 84.70(10) . . ?
N4 Sc1 N1 86.39(10) . . ?
N8 Sc1 N1 85.82(10) . . ?
O1 Sc1 N2 89.01(10) . . ?
N6 Sc1 N2 169.57(10) . . ?
N4 Sc1 N2 82.55(11) . . ?
N8 Sc1 N2 99.09(11) . . ?
N1 Sc1 N2 85.23(10) . . ?
C50 O1 Sc1 162.9(2) . . ?
C50 O2 B3 122.9(3) . . ?
C5 N1 C1 121.6(3) . . ?
C5 N1 Sc1 117.5(2) . . ?
C1 N1 Sc1 118.40(19) . . ?
C17 N9 N8 109.2(3) . . ?
C17 N9 B2 131.7(3) . . ?
N8 N9 B2 118.4(3) . . ?
C15 N8 N9 106.3(3) . . ?
C15 N8 Sc1 130.8(2) . . ?
N9 N8 Sc1 121.68(19) . . ?
C14 N7 N6 108.7(3) . . ?
C14 N7 B2 128.5(3) . . ?
N6 N7 B2 122.9(3) . . ?
C12 N6 N7 106.8(3) . . ?
C12 N6 Sc1 134.4(3) . . ?
N7 N6 Sc1 118.8(2) . . ?
C8 N3 N2 109.9(3) . . ?
C8 N3 B1 131.5(3) . . ?
N2 N3 B1 118.1(3) . . ?
C6 N2 N3 106.7(3) . . ?
C6 N2 Sc1 131.6(3) . . ?
N3 N2 Sc1 121.6(2) . . ?
C11 N5 N4 108.1(3) . . ?
C11 N5 B1 128.9(3) . . ?
N4 N5 B1 122.8(3) . . ?
C9 N4 N5 106.7(3) . . ?
C9 N4 Sc1 135.0(2) . . ?
N5 N4 Sc1 118.2(2) . . ?
N1 C1 C2 118.6(3) . . ?
N1 C1 B2 119.7(3) . . ?
C2 C1 B2 121.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.9(3) . . ?
N1 C5 B1 120.9(3) . . ?
C4 C5 B1 120.0(3) . . ?
N8 C15 C16 110.3(3) . . ?
N8 C15 H15 124.9 . . ?
C16 C15 H15 124.9 . . ?
C15 C16 C17 105.6(3) . . ?
C15 C16 H16 127.2 . . ?
C17 C16 H16 127.2 . . ?
N9 C17 C16 108.6(3) . . ?
N9 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
N6 C12 C13 110.8(3) . . ?
N6 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C12 C13 C14 104.8(3) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N7 C14 C13 109.0(3) . . ?
N7 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
C30 C25 C26 114.9(3) . . ?
C30 C25 B2 122.2(3) . . ?
C26 C25 B2 122.8(3) . . ?
C27 C26 C25 122.6(3) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 117.2(3) . . ?
C27 C28 C31 121.4(4) . . ?
C29 C28 C31 121.4(4) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 122.5(3) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
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 . . ?
N2 C6 C7 109.5(4) . . ?
N2 C6 H6 125.2 . . ?
C7 C6 H6 125.2 . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
N3 C8 C7 107.9(4) . . ?
N3 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
N4 C9 C10 110.8(3) . . ?
N4 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C9 C10 C11 104.9(3) . . ?
C9 C10 H10 127.5 . . ?
C11 C10 H10 127.5 . . ?
N5 C11 C10 109.5(3) . . ?
N5 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
C23 C18 C19 113.2(4) . . ?
C23 C18 B1 125.7(4) . . ?
C19 C18 B1 120.3(3) . . ?
C18 C23 C22 123.7(5) . . ?
C18 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 C24 122.0(5) . . ?
C20 C21 C24 120.9(5) . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C19 C18 123.0(4) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
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 . . ?
C33 C32 C37 113.1(3) . . ?
C33 C32 B3 119.7(3) . . ?
C37 C32 B3 127.1(3) . . ?
F1 C33 C34 116.2(3) . . ?
F1 C33 C32 118.7(3) . . ?
C34 C33 C32 125.0(3) . . ?
F2 C34 C33 120.8(3) . . ?
F2 C34 C35 119.8(3) . . ?
C33 C34 C35 119.4(3) . . ?
F3 C35 C36 120.8(3) . . ?
F3 C35 C34 120.2(3) . . ?
C36 C35 C34 119.0(3) . . ?
F4 C36 C35 119.8(3) . . ?
F4 C36 C37 120.6(3) . . ?
C35 C36 C37 119.6(3) . . ?
F5 C37 C32 121.0(3) . . ?
F5 C37 C36 115.2(3) . . ?
C32 C37 C36 123.9(3) . . ?
C43 C38 C39 113.4(3) . . ?
C43 C38 B3 127.2(3) . . ?
C39 C38 B3 119.3(3) . . ?
F6 C39 C40 116.1(3) . . ?
F6 C39 C38 119.4(3) . . ?
C40 C39 C38 124.6(3) . . ?
F7 C40 C41 119.5(3) . . ?
F7 C40 C39 121.3(3) . . ?
C41 C40 C39 119.2(3) . . ?
F8 C41 C42 119.7(3) . . ?
F8 C41 C40 120.9(3) . . ?
C42 C41 C40 119.4(3) . . ?
F9 C42 C41 120.1(3) . . ?
F9 C42 C43 120.7(3) . . ?
C41 C42 C43 119.2(3) . . ?
F10 C43 C38 121.0(3) . . ?
F10 C43 C42 114.8(3) . . ?
C38 C43 C42 124.2(3) . . ?
C45 C44 C49 113.6(3) . . ?
C45 C44 B3 125.6(3) . . ?
C49 C44 B3 120.8(3) . . ?
F11 C45 C46 115.4(3) . . ?
F11 C45 C44 120.5(3) . . ?
C46 C45 C44 124.1(3) . . ?
F12 C46 C47 119.9(3) . . ?
F12 C46 C45 120.8(3) . . ?
C47 C46 C45 119.3(3) . . ?
F13 C47 C48 120.7(4) . . ?
F13 C47 C46 120.2(4) . . ?
C48 C47 C46 119.1(3) . . ?
F14 C48 C47 119.9(3) . . ?
F14 C48 C49 120.1(3) . . ?
C47 C48 C49 119.9(3) . . ?
F15 C49 C48 116.0(3) . . ?
F15 C49 C44 120.1(3) . . ?
C48 C49 C44 123.9(3) . . ?
O1 C50 O2 122.6(3) . . ?
O1 C50 H50 118.7 . . ?
O2 C50 H50 118.7 . . ?
N7 B2 N9 107.3(2) . . ?
N7 B2 C25 107.7(3) . . ?
N9 B2 C25 112.0(3) . . ?
N7 B2 C1 111.5(3) . . ?
N9 B2 C1 102.9(3) . . ?
C25 B2 C1 115.2(3) . . ?
N5 B1 N3 106.2(3) . . ?
N5 B1 C18 106.3(3) . . ?
N3 B1 C18 114.6(3) . . ?
N5 B1 C5 112.2(3) . . ?
N3 B1 C5 103.9(3) . . ?
C18 B1 C5 113.6(3) . . ?
O2 B3 C44 103.6(2) . . ?
O2 B3 C38 105.3(3) . . ?
C44 B3 C38 114.7(3) . . ?
O2 B3 C32 110.5(3) . . ?
C44 B3 C32 107.0(3) . . ?
C38 B3 C32 115.2(3) . . ?
O3 Si1 C51B 109.7(5) . . ?
O3 Si1 C53 107.2(3) . . ?
C51B Si1 C53 92.3(6) . . ?
O3 Si1 C52 106.0(4) . . ?
C51B Si1 C52 128.1(6) . . ?
C53 Si1 C52 111.6(5) . . ?
O3 Si1 C51A 111.7(5) . . ?
C53 Si1 C51A 124.6(6) . . ?
C52 Si1 C51A 93.8(6) . . ?
Si1 O3 Si1 147.9(7) . 2_656 ?
Si1 C51A H51A 109.5 . . ?
Si1 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
Si1 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
Si1 C51B H51D 109.5 . . ?
Si1 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
Si1 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 Si2 O4 35.8(5) 7_657 . ?
O4 Si2 C56 99.8(5) 7_657 . ?
O4 Si2 C56 120.2(6) . . ?
O4 Si2 C54 127.2(4) 7_657 . ?
O4 Si2 C54 91.5(4) . . ?
C56 Si2 C54 110.6(3) . . ?
O4 Si2 C55 100.5(6) 7_657 . ?
O4 Si2 C55 114.6(6) . . ?
C56 Si2 C55 110.3(3) . . ?
C54 Si2 C55 107.6(4) . . ?
O4 O4 Si2 74.8(10) 7_657 7_657 ?
O4 O4 Si2 69.4(11) 7_657 . ?
Si2 O4 Si2 144.2(5) 7_657 . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.058

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CGDB170830003_a
_database_code_depnum_ccdc_archive 'CCDC 1860821'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H46 B4 N18 O Sc2'
_chemical_formula_sum            'C62 H58 B4 N18 O Sc2'
_chemical_formula_weight         1204.42

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.2544(3)
_cell_length_b                   11.7447(2)
_cell_length_c                   15.3640(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.3550(10)
_cell_angle_gamma                90
_cell_volume                     3016.27(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      69.99
_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.400
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36111
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         67.485
_diffrn_reflns_theta_full        67.485
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5307
_reflns_number_gt                4556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+0.7113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5307
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B2 B 0.73306(16) 0.4412(2) 0.64850(16) 0.0272(5) Uani 1 1 d . . . . .
B1 B 0.78584(17) 0.8378(2) 0.80080(17) 0.0300(6) Uani 1 1 d . . . . .
C1 C 0.70209(14) 0.54545(18) 0.70267(14) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.63289(15) 0.5357(2) 0.73217(15) 0.0314(5) Uani 1 1 d . . . . .
H2 H 0.6019 0.4701 0.7195 0.038 Uiso 1 1 calc R U . . .
C3 C 0.60975(15) 0.6233(2) 0.78051(16) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.5645 0.6160 0.8027 0.040 Uiso 1 1 calc R U . . .
C4 C 0.65465(15) 0.7215(2) 0.79520(15) 0.0327(5) Uani 1 1 d . . . . .
H4 H 0.6376 0.7829 0.8239 0.039 Uiso 1 1 calc R U . . .
C5 C 0.72506(14) 0.72956(19) 0.76757(14) 0.0282(5) Uani 1 1 d . . . . .
C12 C 0.84217(16) 0.6036(2) 0.51127(16) 0.0326(5) Uani 1 1 d . . . . .
H12 H 0.8802 0.6561 0.5034 0.039 Uiso 1 1 calc R U . . .
C13 C 0.78817(17) 0.5500(2) 0.44208(15) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.7825 0.5590 0.3807 0.046 Uiso 1 1 calc R U . . .
C14 C 0.74484(16) 0.4807(2) 0.48363(15) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.7037 0.4326 0.4546 0.041 Uiso 1 1 calc R U . . .
C15 C 0.91965(15) 0.36981(19) 0.81207(16) 0.0321(5) Uani 1 1 d . . . . .
H15 H 0.9715 0.3879 0.8435 0.039 Uiso 1 1 calc R U . . .
C16 C 0.88174(16) 0.2678(2) 0.81950(16) 0.0350(5) Uani 1 1 d . . . . .
H16 H 0.9020 0.2061 0.8560 0.042 Uiso 1 1 calc R U . . .
C17 C 0.80742(15) 0.27791(19) 0.76098(15) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.7672 0.2232 0.7513 0.036 Uiso 1 1 calc R U . . .
C9 C 0.91860(17) 0.8691(2) 0.64765(17) 0.0374(6) Uani 1 1 d . . . . .
H9 H 0.9538 0.8409 0.6159 0.045 Uiso 1 1 calc R U . . .
C10 C 0.90028(19) 0.9824(2) 0.65376(18) 0.0442(6) Uani 1 1 d . . . . .
H10 H 0.9196 1.0440 0.6275 0.053 Uiso 1 1 calc R U . . .
C11 C 0.84729(18) 0.9845(2) 0.70696(17) 0.0410(6) Uani 1 1 d . . . . .
H11 H 0.8241 1.0497 0.7236 0.049 Uiso 1 1 calc R U . . .
C6 C 0.93135(16) 0.6558(2) 0.95076(16) 0.0361(5) Uani 1 1 d . . . . .
H6 H 0.9684 0.5967 0.9608 0.043 Uiso 1 1 calc R U . . .
C7 C 0.90513(17) 0.7114(2) 1.01759(17) 0.0417(6) Uani 1 1 d . . . . .
H7 H 0.9202 0.6978 1.0791 0.050 Uiso 1 1 calc R U . . .
C8 C 0.85181(16) 0.7912(2) 0.97264(15) 0.0348(5) Uani 1 1 d . . . . .
H8 H 0.8231 0.8418 0.9991 0.042 Uiso 1 1 calc R U . . .
C25 C 0.66598(15) 0.3519(2) 0.59636(15) 0.0300(5) Uani 1 1 d . . . . .
C26 C 0.68561(16) 0.2411(2) 0.57603(15) 0.0336(5) Uani 1 1 d . . . . .
H26 H 0.7370 0.2144 0.6015 0.040 Uiso 1 1 calc R U . . .
C27 C 0.63152(18) 0.1689(2) 0.51928(17) 0.0401(6) Uani 1 1 d . . . . .
H27 H 0.6473 0.0956 0.5083 0.048 Uiso 1 1 calc R U . . .
C28 C 0.55479(18) 0.2049(2) 0.47918(17) 0.0421(6) Uani 1 1 d . . . . .
C29 C 0.53430(17) 0.3156(2) 0.49748(17) 0.0411(6) Uani 1 1 d . . . . .
H29 H 0.4833 0.3426 0.4707 0.049 Uiso 1 1 calc R U . . .
C30 C 0.58812(16) 0.3863(2) 0.55472(17) 0.0368(6) Uani 1 1 d . . . . .
H30 H 0.5718 0.4592 0.5658 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4954(2) 0.1299(3) 0.4154(2) 0.0600(9) Uani 1 1 d . . . . .
H31A H 0.5207 0.0594 0.4069 0.090 Uiso 1 1 calc R U . . .
H31B H 0.4774 0.1678 0.3586 0.090 Uiso 1 1 calc R U . . .
H31C H 0.4505 0.1149 0.4401 0.090 Uiso 1 1 calc R U . . .
C18 C 0.74061(15) 0.95035(19) 0.82543(17) 0.0335(5) Uani 1 1 d . . . . .
C19 C 0.66937(18) 0.9842(2) 0.7661(2) 0.0491(7) Uani 1 1 d . . . . .
H19 H 0.6491 0.9404 0.7151 0.059 Uiso 1 1 calc R U . . .
C20 C 0.62761(19) 1.0800(3) 0.7801(3) 0.0576(8) Uani 1 1 d . . . . .
H20 H 0.5806 1.0994 0.7382 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6545(2) 1.1476(2) 0.8552(3) 0.0555(9) Uani 1 1 d . . . . .
C22 C 0.7267(2) 1.1184(2) 0.9133(2) 0.0501(8) Uani 1 1 d . . . . .
H22 H 0.7470 1.1632 0.9637 0.060 Uiso 1 1 calc R U . . .
C23 C 0.76954(18) 1.0231(2) 0.89763(17) 0.0392(6) Uani 1 1 d . . . . .
H23 H 0.8189 1.0077 0.9366 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6079(3) 1.2510(3) 0.8718(4) 0.0902(16) Uani 1 1 d . . . . .
H24A H 0.5982 1.3001 0.8203 0.135 Uiso 1 1 calc R U . . .
H24B H 0.6381 1.2914 0.9235 0.135 Uiso 1 1 calc R U . . .
H24C H 0.5577 1.2272 0.8822 0.135 Uiso 1 1 calc R U . . .
N1 N 0.74993(11) 0.63966(15) 0.72484(12) 0.0259(4) Uani 1 1 d . . . . .
N6 N 0.83257(12) 0.57036(15) 0.59105(12) 0.0280(4) Uani 1 1 d . . . . .
N7 N 0.77117(12) 0.49316(15) 0.57341(12) 0.0271(4) Uani 1 1 d . . . . .
N8 N 0.87147(12) 0.43863(15) 0.75356(12) 0.0281(4) Uani 1 1 d . . . . .
N9 N 0.80241(12) 0.37991(15) 0.71998(12) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.87853(13) 0.80538(16) 0.69396(13) 0.0315(4) Uani 1 1 d . . . . .
N5 N 0.83392(13) 0.87755(15) 0.73144(13) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.89639(12) 0.69826(16) 0.87009(13) 0.0298(4) Uani 1 1 d . . . . .
N3 N 0.84780(12) 0.78460(16) 0.88480(12) 0.0286(4) Uani 1 1 d . . . . .
Sc1 Sc 0.88867(3) 0.62358(3) 0.73160(3) 0.02381(14) Uani 1 1 d . . . . .
O1 O 1.0000 0.6049(2) 0.7500 0.0336(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B2 N9 1.583(3) . ?
B2 N7 1.585(3) . ?
B2 C25 1.619(3) . ?
B2 C1 1.643(3) . ?
B1 N5 1.575(3) . ?
B1 N3 1.586(3) . ?
B1 C18 1.627(3) . ?
B1 C5 1.646(3) . ?
C1 N1 1.372(3) . ?
C1 C2 1.383(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.367(3) . ?
C12 N6 1.335(3) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(4) . ?
C13 H13 0.9300 . ?
C14 N7 1.349(3) . ?
C14 H14 0.9300 . ?
C15 N8 1.335(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 N9 1.346(3) . ?
C17 H17 0.9300 . ?
C9 N4 1.337(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(4) . ?
C10 H10 0.9300 . ?
C11 N5 1.347(3) . ?
C11 H11 0.9300 . ?
C6 N2 1.333(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(4) . ?
C7 H7 0.9300 . ?
C8 N3 1.336(3) . ?
C8 H8 0.9300 . ?
C25 C30 1.397(4) . ?
C25 C26 1.399(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(4) . ?
C28 C31 1.513(4) . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 C23 1.391(3) . ?
C18 C19 1.394(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(5) . ?
C21 C24 1.514(4) . ?
C22 C23 1.395(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 Sc1 2.378(2) . ?
N6 N7 1.369(3) . ?
N6 Sc1 2.2258(19) . ?
N8 N9 1.363(3) . ?
N8 Sc1 2.2293(18) . ?
N4 N5 1.365(3) . ?
N4 Sc1 2.2077(19) . ?
N2 N3 1.370(3) . ?
N2 Sc1 2.2747(19) . ?
Sc1 O1 1.8837(5) . ?
O1 Sc1 1.8838(5) 2_756 ?

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
N9 B2 N7 107.54(18) . . ?
N9 B2 C25 111.93(18) . . ?
N7 B2 C25 105.31(17) . . ?
N9 B2 C1 105.81(17) . . ?
N7 B2 C1 109.12(17) . . ?
C25 B2 C1 116.8(2) . . ?
N5 B1 N3 107.80(19) . . ?
N5 B1 C18 106.24(19) . . ?
N3 B1 C18 113.34(19) . . ?
N5 B1 C5 114.91(18) . . ?
N3 B1 C5 101.40(18) . . ?
C18 B1 C5 113.2(2) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 B2 118.4(2) . . ?
C2 C1 B2 121.3(2) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.8(2) . . ?
N1 C5 B1 119.6(2) . . ?
C4 C5 B1 119.8(2) . . ?
N6 C12 C13 111.1(2) . . ?
N6 C12 H12 124.5 . . ?
C13 C12 H12 124.5 . . ?
C14 C13 C12 104.8(2) . . ?
C14 C13 H13 127.6 . . ?
C12 C13 H13 127.6 . . ?
N7 C14 C13 109.2(2) . . ?
N7 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
N8 C15 C16 110.6(2) . . ?
N8 C15 H15 124.7 . . ?
C16 C15 H15 124.7 . . ?
C17 C16 C15 104.7(2) . . ?
C17 C16 H16 127.6 . . ?
C15 C16 H16 127.6 . . ?
N9 C17 C16 108.9(2) . . ?
N9 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
N4 C9 C10 110.3(2) . . ?
N4 C9 H9 124.8 . . ?
C10 C9 H9 124.8 . . ?
C11 C10 C9 104.9(2) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N5 C11 C10 109.6(2) . . ?
N5 C11 H11 125.2 . . ?
C10 C11 H11 125.2 . . ?
N2 C6 C7 110.9(2) . . ?
N2 C6 H6 124.5 . . ?
C7 C6 H6 124.5 . . ?
C8 C7 C6 104.5(2) . . ?
C8 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N3 C8 C7 109.2(2) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
C30 C25 C26 115.2(2) . . ?
C30 C25 B2 121.8(2) . . ?
C26 C25 B2 122.0(2) . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 117.3(2) . . ?
C27 C28 C31 122.0(3) . . ?
C29 C28 C31 120.6(3) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 122.3(2) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 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 . . ?
C23 C18 C19 115.5(2) . . ?
C23 C18 B1 125.9(2) . . ?
C19 C18 B1 118.4(2) . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.3(3) . . ?
C20 C21 C24 121.3(4) . . ?
C22 C21 C24 121.4(4) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 122.0(3) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
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 . . ?
C5 N1 C1 120.1(2) . . ?
C5 N1 Sc1 118.22(15) . . ?
C1 N1 Sc1 118.95(14) . . ?
C12 N6 N7 106.14(19) . . ?
C12 N6 Sc1 133.26(16) . . ?
N7 N6 Sc1 120.46(13) . . ?
C14 N7 N6 108.78(18) . . ?
C14 N7 B2 127.4(2) . . ?
N6 N7 B2 123.44(17) . . ?
C15 N8 N9 106.77(18) . . ?
C15 N8 Sc1 127.43(16) . . ?
N9 N8 Sc1 124.93(14) . . ?
C17 N9 N8 108.94(19) . . ?
C17 N9 B2 132.8(2) . . ?
N8 N9 B2 118.18(17) . . ?
C9 N4 N5 107.28(19) . . ?
C9 N4 Sc1 131.51(17) . . ?
N5 N4 Sc1 120.44(14) . . ?
C11 N5 N4 107.9(2) . . ?
C11 N5 B1 128.4(2) . . ?
N4 N5 B1 123.22(18) . . ?
C6 N2 N3 106.14(19) . . ?
C6 N2 Sc1 129.29(16) . . ?
N3 N2 Sc1 122.92(14) . . ?
C8 N3 N2 109.21(19) . . ?
C8 N3 B1 130.9(2) . . ?
N2 N3 B1 118.29(17) . . ?
O1 Sc1 N4 99.41(9) . . ?
O1 Sc1 N6 107.15(6) . . ?
N4 Sc1 N6 91.74(7) . . ?
O1 Sc1 N8 91.89(9) . . ?
N4 Sc1 N8 167.72(8) . . ?
N6 Sc1 N8 80.27(7) . . ?
O1 Sc1 N2 94.79(6) . . ?
N4 Sc1 N2 81.64(7) . . ?
N6 Sc1 N2 157.87(7) . . ?
N8 Sc1 N2 102.31(7) . . ?
O1 Sc1 N1 173.68(5) . . ?
N4 Sc1 N1 84.16(7) . . ?
N6 Sc1 N1 77.82(7) . . ?
N8 Sc1 N1 85.04(7) . . ?
N2 Sc1 N1 80.50(7) . . ?
Sc1 O1 Sc1 166.64(14) . 2_756 ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CGDB180313013_0m
_database_code_depnum_ccdc_archive 'CCDC 1860819'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 B2 N9 Sc Si'
_chemical_formula_sum            'C35 H40 B2 N9 Sc Si'
_chemical_formula_weight         681.43

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'
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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.5534(15)
_cell_length_b                   8.3472(3)
_cell_length_c                   27.4331(9)
_cell_angle_alpha                90
_cell_angle_beta                 126.713(2)
_cell_angle_gamma                90
_cell_volume                     7260.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32689
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6319
_reflns_number_gt                4834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+6.2113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6319
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B2 B 0.37031(8) 0.8515(3) 0.35072(12) 0.0333(6) Uani 1 1 d . . . . .
B1 B 0.26219(8) 0.8487(3) 0.39924(11) 0.0306(5) Uani 1 1 d . . . . .
C1 C 0.32155(7) 0.8724(2) 0.32680(9) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.28837(7) 0.8797(3) 0.26494(10) 0.0357(5) Uani 1 1 d . . . . .
H2 H 0.2941 0.8843 0.2367 0.043 Uiso 1 1 calc R U . . .
C3 C 0.24721(8) 0.8803(3) 0.24528(10) 0.0399(5) Uani 1 1 d . . . . .
H3 H 0.2252 0.8830 0.2039 0.048 Uiso 1 1 calc R U . . .
C4 C 0.23890(7) 0.8768(3) 0.28742(10) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.2112 0.8789 0.2745 0.043 Uiso 1 1 calc R U . . .
C5 C 0.27196(7) 0.8702(2) 0.34929(9) 0.0289(5) Uani 1 1 d . . . . .
C25 C 0.38194(7) 0.9103(3) 0.30625(10) 0.0346(5) Uani 1 1 d . . . . .
C26 C 0.41773(8) 0.8515(3) 0.31343(11) 0.0432(6) Uani 1 1 d . . . . .
H26 H 0.4327 0.7683 0.3408 0.052 Uiso 1 1 calc R U . . .
C27 C 0.43179(8) 0.9124(3) 0.28140(12) 0.0468(6) Uani 1 1 d . . . . .
H27 H 0.4558 0.8692 0.2876 0.056 Uiso 1 1 calc R U . . .
C28 C 0.41059(8) 1.0366(3) 0.24025(10) 0.0459(6) Uani 1 1 d . . . . .
C29 C 0.37597(8) 1.0994(3) 0.23391(11) 0.0457(6) Uani 1 1 d . . . . .
H29 H 0.3617 1.1853 0.2077 0.055 Uiso 1 1 calc R U . . .
C30 C 0.36188(7) 1.0375(3) 0.26564(10) 0.0379(5) Uani 1 1 d . . . . .
H30 H 0.3381 1.0825 0.2596 0.046 Uiso 1 1 calc R U . . .
C31 C 0.42576(10) 1.1020(4) 0.20514(12) 0.0668(9) Uani 1 1 d . . . . .
H31A H 0.4019 1.1279 0.1645 0.100 Uiso 1 1 calc R U . . .
H31B H 0.4428 1.0230 0.2037 0.100 Uiso 1 1 calc R U . . .
H31C H 0.4422 1.1968 0.2249 0.100 Uiso 1 1 calc R U . . .
C18 C 0.21688(7) 0.9088(2) 0.37911(9) 0.0313(5) Uani 1 1 d . . . . .
C19 C 0.19631(7) 1.0403(2) 0.34097(10) 0.0327(5) Uani 1 1 d . . . . .
H19 H 0.2074 1.0864 0.3224 0.039 Uiso 1 1 calc R U . . .
C20 C 0.16008(7) 1.1046(3) 0.32971(10) 0.0363(5) Uani 1 1 d . . . . .
H20 H 0.1476 1.1927 0.3041 0.044 Uiso 1 1 calc R U . . .
C21 C 0.14199(7) 1.0411(3) 0.35562(10) 0.0377(5) Uani 1 1 d . . . . .
C22 C 0.16277(8) 0.9141(3) 0.39544(11) 0.0397(5) Uani 1 1 d . . . . .
H22 H 0.1521 0.8711 0.4149 0.048 Uiso 1 1 calc R U . . .
C23 C 0.19892(7) 0.8502(3) 0.40678(10) 0.0369(5) Uani 1 1 d . . . . .
H23 H 0.2119 0.7650 0.4338 0.044 Uiso 1 1 calc R U . . .
C24 C 0.10191(8) 1.1079(3) 0.34167(13) 0.0519(7) Uani 1 1 d . . . . .
H24A H 0.0791 1.0352 0.3156 0.078 Uiso 1 1 calc R U . . .
H24B H 0.0960 1.2095 0.3217 0.078 Uiso 1 1 calc R U . . .
H24C H 0.1049 1.1218 0.3788 0.078 Uiso 1 1 calc R U . . .
C12 C 0.43246(8) 1.0227(3) 0.50470(11) 0.0445(6) Uani 1 1 d . . . . .
H12 H 0.4390 1.0348 0.5432 0.053 Uiso 1 1 calc R U . . .
C13 C 0.45237(8) 1.1023(3) 0.48445(11) 0.0432(6) Uani 1 1 d . . . . .
H13 H 0.4742 1.1762 0.5056 0.052 Uiso 1 1 calc R U . . .
C14 C 0.43277(7) 1.0484(3) 0.42636(11) 0.0369(5) Uani 1 1 d . . . . .
H14 H 0.4393 1.0801 0.4004 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37734(8) 0.4411(3) 0.40191(12) 0.0469(6) Uani 1 1 d . . . . .
H15 H 0.3768 0.3662 0.4266 0.056 Uiso 1 1 calc R U . . .
C16 C 0.37978(9) 0.4040(3) 0.35545(12) 0.0523(7) Uani 1 1 d . . . . .
H16 H 0.3811 0.3026 0.3427 0.063 Uiso 1 1 calc R U . . .
C17 C 0.37981(8) 0.5486(3) 0.33200(11) 0.0438(6) Uani 1 1 d . . . . .
H17 H 0.3808 0.5629 0.2993 0.053 Uiso 1 1 calc R U . . .
C9 C 0.35553(8) 1.0124(3) 0.54245(10) 0.0469(6) Uani 1 1 d . . . . .
H9 H 0.3845 1.0237 0.5718 0.056 Uiso 1 1 calc R U . . .
C10 C 0.32542(9) 1.0856(3) 0.54462(11) 0.0495(6) Uani 1 1 d . . . . .
H10 H 0.3296 1.1536 0.5746 0.059 Uiso 1 1 calc R U . . .
C11 C 0.28794(8) 1.0363(3) 0.49290(10) 0.0380(5) Uani 1 1 d . . . . .
H11 H 0.2614 1.0660 0.4813 0.046 Uiso 1 1 calc R U . . .
C6 C 0.30320(9) 0.4405(3) 0.44256(13) 0.0513(7) Uani 1 1 d . . . . .
H6 H 0.3251 0.3666 0.4599 0.062 Uiso 1 1 calc R U . . .
C7 C 0.26195(9) 0.4016(3) 0.41452(13) 0.0529(7) Uani 1 1 d . . . . .
H7 H 0.2506 0.2999 0.4089 0.063 Uiso 1 1 calc R U . . .
C8 C 0.24095(8) 0.5450(3) 0.39650(11) 0.0423(6) Uani 1 1 d . . . . .
H8 H 0.2120 0.5580 0.3756 0.051 Uiso 1 1 calc R U . . .
N1 N 0.31249(5) 0.86277(19) 0.36768(7) 0.0286(4) Uani 1 1 d . . . . .
N8 N 0.37576(6) 0.5990(2) 0.40690(9) 0.0388(5) Uani 1 1 d . . . . .
N9 N 0.37816(6) 0.6659(2) 0.36361(8) 0.0357(4) Uani 1 1 d . . . . .
N6 N 0.40261(6) 0.9263(2) 0.46190(8) 0.0386(4) Uani 1 1 d . . . . .
N7 N 0.40258(5) 0.9427(2) 0.41240(8) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.30791(6) 0.5985(2) 0.44175(9) 0.0404(5) Uani 1 1 d . . . . .
N3 N 0.26883(6) 0.6632(2) 0.41381(8) 0.0332(4) Uani 1 1 d . . . . .
N4 N 0.33769(6) 0.9224(2) 0.49242(8) 0.0377(4) Uani 1 1 d . . . . .
N5 N 0.29527(6) 0.9385(2) 0.46128(8) 0.0313(4) Uani 1 1 d . . . . .
Sc1 Sc 0.36252(2) 0.74472(5) 0.46180(2) 0.03424(13) Uani 1 1 d . . . . .
Si1 Si 0.46539(2) 0.59059(9) 0.58958(3) 0.04482(19) Uani 1 1 d . . . . .
C32A C 0.4078(2) 0.6119(9) 0.5452(3) 0.0556(18) Uani 0.705(6) 1 d . . P A 1
H32A H 0.4033 0.6512 0.5742 0.067 Uiso 0.705(6) 1 calc R U P A 1
H32B H 0.3973 0.5028 0.5360 0.067 Uiso 0.705(6) 1 calc R U P A 1
C33A C 0.49090(18) 0.7688(8) 0.6432(2) 0.108(2) Uani 0.705(6) 1 d . . P A 1
H33A H 0.4835 0.7683 0.6707 0.163 Uiso 0.705(6) 1 calc R U P A 1
H33B H 0.4811 0.8663 0.6200 0.163 Uiso 0.705(6) 1 calc R U P A 1
H33C H 0.5210 0.7619 0.6659 0.163 Uiso 0.705(6) 1 calc R U P A 1
C34A C 0.48758(17) 0.4100(7) 0.6342(3) 0.084(2) Uani 0.705(6) 1 d . . P A 1
H34A H 0.4800 0.4021 0.6614 0.126 Uiso 0.705(6) 1 calc R U P A 1
H34B H 0.5177 0.4130 0.6572 0.126 Uiso 0.705(6) 1 calc R U P A 1
H34C H 0.4768 0.3187 0.6077 0.126 Uiso 0.705(6) 1 calc R U P A 1
C32B C 0.4169(6) 0.6758(17) 0.5621(7) 0.042(3) Uani 0.295(6) 1 d . . P A 2
H32C H 0.4235 0.7735 0.5854 0.050 Uiso 0.295(6) 1 calc R U P A 2
H32D H 0.4042 0.6041 0.5748 0.050 Uiso 0.295(6) 1 calc R U P A 2
C33B C 0.5086(3) 0.6238(19) 0.6739(5) 0.085(5) Uani 0.295(6) 1 d . . P A 2
H33D H 0.5138 0.7365 0.6818 0.128 Uiso 0.295(6) 1 calc R U P A 2
H33E H 0.5340 0.5714 0.6852 0.128 Uiso 0.295(6) 1 calc R U P A 2
H33F H 0.4999 0.5801 0.6971 0.128 Uiso 0.295(6) 1 calc R U P A 2
C34B C 0.4570(4) 0.3510(11) 0.5877(5) 0.057(3) Uani 0.295(6) 1 d . . P A 2
H34D H 0.4562 0.3207 0.6207 0.085 Uiso 0.295(6) 1 calc R U P A 2
H34E H 0.4800 0.2969 0.5917 0.085 Uiso 0.295(6) 1 calc R U P A 2
H34F H 0.4310 0.3216 0.5498 0.085 Uiso 0.295(6) 1 calc R U P A 2
C35 C 0.48383(11) 0.6122(4) 0.54147(17) 0.0787(10) Uani 1 1 d . . . . .
H35A H 0.4694 0.5361 0.5088 0.118 Uiso 1 1 calc R U . . .
H35B H 0.5136 0.5928 0.5657 0.118 Uiso 1 1 calc R U . . .
H35C H 0.4780 0.7187 0.5251 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B2 N7 1.578(3) . ?
B2 N9 1.578(3) . ?
B2 C25 1.616(3) . ?
B2 C1 1.633(3) . ?
B1 N3 1.581(3) . ?
B1 N5 1.584(3) . ?
B1 C18 1.608(3) . ?
B1 C5 1.641(3) . ?
C1 N1 1.369(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.364(3) . ?
C25 C30 1.394(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 C31 1.509(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18 C19 1.394(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C24 1.498(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C12 N6 1.327(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(3) . ?
C13 H13 0.9300 . ?
C14 N7 1.343(3) . ?
C14 H14 0.9300 . ?
C15 N8 1.330(3) . ?
C15 C16 1.370(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9300 . ?
C17 N9 1.335(3) . ?
C17 H17 0.9300 . ?
C9 N4 1.337(3) . ?
C9 C10 1.371(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(3) . ?
C10 H10 0.9300 . ?
C11 N5 1.343(3) . ?
C11 H11 0.9300 . ?
C6 N2 1.335(3) . ?
C6 C7 1.363(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.338(3) . ?
C8 H8 0.9300 . ?
N1 Sc1 2.3334(17) . ?
N8 N9 1.366(2) . ?
N8 Sc1 2.2282(19) . ?
N6 N7 1.364(2) . ?
N6 Sc1 2.1925(18) . ?
N2 N3 1.361(3) . ?
N2 Sc1 2.2441(19) . ?
N4 N5 1.360(3) . ?
N4 Sc1 2.204(2) . ?
Sc1 C32A 2.184(7) . ?
Sc1 C32B 2.335(18) . ?
Si1 C32B 1.738(18) . ?
Si1 C34A 1.805(5) . ?
Si1 C32A 1.840(7) . ?
Si1 C35 1.860(3) . ?
Si1 C33B 1.903(9) . ?
Si1 C33A 1.903(5) . ?
Si1 C34B 2.023(9) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
N7 B2 N9 107.97(17) . . ?
N7 B2 C25 104.49(18) . . ?
N9 B2 C25 111.13(17) . . ?
N7 B2 C1 112.53(17) . . ?
N9 B2 C1 102.82(17) . . ?
C25 B2 C1 117.72(19) . . ?
N3 B1 N5 106.62(17) . . ?
N3 B1 C18 112.04(17) . . ?
N5 B1 C18 104.86(17) . . ?
N3 B1 C5 103.39(16) . . ?
N5 B1 C5 112.96(17) . . ?
C18 B1 C5 116.72(18) . . ?
N1 C1 C2 118.89(19) . . ?
N1 C1 B2 119.29(18) . . ?
C2 C1 B2 121.33(18) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 119.47(18) . . ?
N1 C5 B1 119.84(18) . . ?
C4 C5 B1 120.25(19) . . ?
C30 C25 C26 115.2(2) . . ?
C30 C25 B2 123.5(2) . . ?
C26 C25 B2 120.6(2) . . ?
C27 C26 C25 122.6(2) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 117.4(2) . . ?
C29 C28 C31 121.8(3) . . ?
C27 C28 C31 120.9(3) . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 122.4(2) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
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 . . ?
C19 C18 C23 115.1(2) . . ?
C19 C18 B1 122.29(18) . . ?
C23 C18 B1 121.77(19) . . ?
C20 C19 C18 122.40(19) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 117.0(2) . . ?
C20 C21 C24 121.4(2) . . ?
C22 C21 C24 121.7(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 122.5(2) . . ?
C22 C23 H23 118.8 . . ?
C18 C23 H23 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 . . ?
N6 C12 C13 110.9(2) . . ?
N6 C12 H12 124.5 . . ?
C13 C12 H12 124.5 . . ?
C14 C13 C12 104.4(2) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 H13 127.8 . . ?
N7 C14 C13 109.7(2) . . ?
N7 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
N8 C15 C16 110.7(2) . . ?
N8 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 105.0(2) . . ?
C17 C16 H16 127.5 . . ?
C15 C16 H16 127.5 . . ?
N9 C17 C16 109.1(2) . . ?
N9 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
N4 C9 C10 110.8(2) . . ?
N4 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C11 C10 C9 104.6(2) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N5 C11 C10 109.6(2) . . ?
N5 C11 H11 125.2 . . ?
C10 C11 H11 125.2 . . ?
N2 C6 C7 110.9(2) . . ?
N2 C6 H6 124.5 . . ?
C7 C6 H6 124.5 . . ?
C6 C7 C8 105.0(2) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 108.8(2) . . ?
N3 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
C5 N1 C1 121.31(18) . . ?
C5 N1 Sc1 117.39(12) . . ?
C1 N1 Sc1 117.87(13) . . ?
C15 N8 N9 106.48(19) . . ?
C15 N8 Sc1 130.89(16) . . ?
N9 N8 Sc1 122.08(13) . . ?
C17 N9 N8 108.70(18) . . ?
C17 N9 B2 130.83(19) . . ?
N8 N9 B2 119.32(17) . . ?
C12 N6 N7 106.89(17) . . ?
C12 N6 Sc1 132.87(15) . . ?
N7 N6 Sc1 119.86(13) . . ?
C14 N7 N6 108.10(18) . . ?
C14 N7 B2 129.34(18) . . ?
N6 N7 B2 122.54(17) . . ?
C6 N2 N3 106.19(19) . . ?
C6 N2 Sc1 131.06(17) . . ?
N3 N2 Sc1 121.68(12) . . ?
C8 N3 N2 108.97(18) . . ?
C8 N3 B1 131.0(2) . . ?
N2 N3 B1 119.47(17) . . ?
C9 N4 N5 106.59(19) . . ?
C9 N4 Sc1 133.41(17) . . ?
N5 N4 Sc1 119.37(13) . . ?
C11 N5 N4 108.40(18) . . ?
C11 N5 B1 128.55(19) . . ?
N4 N5 B1 123.03(17) . . ?
C32A Sc1 N6 102.11(19) . . ?
C32A Sc1 N4 102.5(2) . . ?
N6 Sc1 N4 91.20(7) . . ?
C32A Sc1 N8 93.1(2) . . ?
N6 Sc1 N8 85.19(7) . . ?
N4 Sc1 N8 164.45(7) . . ?
C32A Sc1 N2 92.71(19) . . ?
N6 Sc1 N2 164.94(7) . . ?
N4 Sc1 N2 82.90(7) . . ?
N8 Sc1 N2 96.79(7) . . ?
C32A Sc1 N1 174.4(2) . . ?
N6 Sc1 N1 81.01(7) . . ?
N4 Sc1 N1 82.02(6) . . ?
N8 Sc1 N1 82.48(6) . . ?
N2 Sc1 N1 84.44(6) . . ?
N6 Sc1 C32B 90.7(4) . . ?
N4 Sc1 C32B 91.3(4) . . ?
N8 Sc1 C32B 103.8(4) . . ?
N2 Sc1 C32B 103.2(4) . . ?
N1 Sc1 C32B 169.2(3) . . ?
C34A Si1 C32A 115.9(3) . . ?
C32B Si1 C35 116.8(6) . . ?
C34A Si1 C35 108.92(19) . . ?
C32A Si1 C35 112.1(3) . . ?
C32B Si1 C33B 115.1(6) . . ?
C35 Si1 C33B 113.6(4) . . ?
C34A Si1 C33A 108.1(3) . . ?
C32A Si1 C33A 108.1(3) . . ?
C35 Si1 C33A 102.8(3) . . ?
C32B Si1 C34B 105.8(5) . . ?
C35 Si1 C34B 101.8(3) . . ?
C33B Si1 C34B 100.9(6) . . ?
Si1 C32A Sc1 131.2(4) . . ?
Si1 C32A H32A 104.5 . . ?
Sc1 C32A H32A 104.5 . . ?
Si1 C32A H32B 104.5 . . ?
Sc1 C32A H32B 104.5 . . ?
H32A C32A H32B 105.6 . . ?
Si1 C33A H33A 109.5 . . ?
Si1 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
Si1 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
Si1 C34A H34A 109.5 . . ?
Si1 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
Si1 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si1 C32B Sc1 127.8(8) . . ?
Si1 C32B H32C 105.4 . . ?
Sc1 C32B H32C 105.4 . . ?
Si1 C32B H32D 105.4 . . ?
Sc1 C32B H32D 105.4 . . ?
H32C C32B H32D 106.0 . . ?
Si1 C33B H33D 109.5 . . ?
Si1 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
Si1 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si1 C34B H34D 109.5 . . ?
Si1 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
Si1 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6

