#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:59:38 +0100 (dom 17 de nov de 2019) $
#$Revision: 230010 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/75/7047509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7047509
loop_
_publ_author_name
'Beh, Daniel W.'
'Piers, Warren E.'
'Del Rosal, Iker'
'Maron, Laurent'
'Gelfand, Benjamin S.'
'Gendy, Chris'
'Lin, Jian-Bin'
_publ_section_title
;
 Scandium alkyl and hydride complexes supported by a pentadentate diborate
 ligand: reactions with CO₂ and N₂O.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13680
_journal_page_last               13688
_journal_paper_doi               10.1039/c8dt03313g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.768(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.353(4)
_cell_length_b                   12.6079(14)
_cell_length_c                   30.349(3)
_cell_measurement_reflns_used    7559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.0355
_cell_measurement_theta_min      2.723
_cell_volume                     12419(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70758
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²+31.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7086
_reflns_number_total             10596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03313g2.cif
_cod_data_source_block           l_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7047505--7047511.cif.'
_cod_database_code               7047509
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014/6
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'
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 . . .
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
