#------------------------------------------------------------------------------
#$Date: 2020-05-24 01:38:37 +0300 (Sun, 24 May 2020) $
#$Revision: 252323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135021.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_4135021
loop_
_publ_author_name
'Zatsepin, Pavel'
'Lee, Eunji'
'Gu, Jun'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Baik, Mu-Hyun'
'Mindiola, Daniel J.'
_publ_section_title
;
 Tebbe-like and Phosphonioalkylidene and -alkylidyne Complexes of
 Scandium.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02742
_journal_year                    2020
_chemical_formula_moiety         '2(C48 H64 Al N P3 Sc), 3(C7 H8)'
_chemical_formula_sum            'C117 H152 Al2 N2 P6 Sc2'
_chemical_formula_weight         1916.10
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.304(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.405(7)
_cell_length_b                   11.884(2)
_cell_length_c                   24.015(4)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.32
_cell_volume                     11155(3)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3215
_diffrn_reflns_av_unetI/netI     0.1837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            142306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.684
_diffrn_reflns_theta_min         1.042
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       plate
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                6152
_reflns_number_total             12920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02742_si_008.cif
_cod_data_source_block           9459
_cod_original_cell_volume        11154(3)
_cod_database_code               4135021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.928
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 0.33133(2) 0.34825(9) 0.38313(4) 0.0187(2) Uani 1 1 d . . . . .
P1 P 0.26987(3) 0.45781(12) 0.36036(5) 0.0210(3) Uani 1 1 d . . . . .
P2 P 0.37351(3) 0.25778(12) 0.47091(5) 0.0202(3) Uani 1 1 d . . . . .
P3 P 0.39668(4) 0.47220(13) 0.31504(5) 0.0224(3) Uani 1 1 d . . . . .
Al1 Al 0.34826(4) 0.26186(15) 0.27872(6) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.32111(11) 0.4337(4) 0.46071(16) 0.0213(10) Uani 1 1 d . . . . .
C1 C 0.30796(13) 0.5436(5) 0.4552(2) 0.0214(12) Uani 1 1 d . . . . .
C2 C 0.31906(14) 0.6308(5) 0.4924(2) 0.0241(12) Uani 1 1 d . . . . .
H2 H 0.335983 0.614958 0.523183 0.029 Uiso 1 1 calc R . . . .
C3 C 0.30641(14) 0.7383(5) 0.4859(2) 0.0279(13) Uani 1 1 d . . . . .
H3 H 0.314763 0.794764 0.512135 0.033 Uiso 1 1 calc R . . . .
C4 C 0.28118(14) 0.7663(5) 0.4409(2) 0.0283(13) Uani 1 1 d . . . . .
C5 C 0.27056(13) 0.6810(5) 0.4023(2) 0.0252(13) Uani 1 1 d . . . . .
H5 H 0.254194 0.698290 0.370935 0.030 Uiso 1 1 calc R . . . .
C6 C 0.28325(13) 0.5712(4) 0.4085(2) 0.0201(11) Uani 1 1 d . . . . .
C7 C 0.26639(16) 0.8831(5) 0.4346(3) 0.0413(16) Uani 1 1 d . . . . .
H7a H 0.283205 0.934004 0.421304 0.062 Uiso 1 1 calc GR . . . .
H7b H 0.260694 0.909351 0.470919 0.062 Uiso 1 1 calc GR . . . .
H7c H 0.245646 0.881841 0.407318 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.25351(14) 0.5236(5) 0.2926(2) 0.0250(12) Uani 1 1 d . . . . .
H8 H 0.235315 0.579053 0.298900 0.030 Uiso 1 1 calc R . . . .
C9 C 0.28262(14) 0.5862(5) 0.2682(2) 0.0299(14) Uani 1 1 d . . . . .
H9a H 0.301107 0.533294 0.263495 0.045 Uiso 1 1 calc GR . . . .
H9b H 0.291423 0.646402 0.294027 0.045 Uiso 1 1 calc GR . . . .
H9c H 0.273824 0.618808 0.231757 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.23765(15) 0.4321(5) 0.2518(2) 0.0333(15) Uani 1 1 d . . . . .
H10a H 0.229948 0.466141 0.215172 0.050 Uiso 1 1 calc GR . . . .
H10b H 0.218097 0.397847 0.266798 0.050 Uiso 1 1 calc GR . . . .
H10c H 0.254822 0.374200 0.247418 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.23108(13) 0.4011(5) 0.3859(2) 0.0233(12) Uani 1 1 d . . . . .
H11 H 0.221598 0.341485 0.358925 0.028 Uiso 1 1 calc R . . . .
C12 C 0.20276(14) 0.4892(5) 0.3891(3) 0.0344(15) Uani 1 1 d . . . . .
H12a H 0.183206 0.453796 0.403567 0.052 Uiso 1 1 calc GR . . . .
H12b H 0.195481 0.519397 0.351467 0.052 Uiso 1 1 calc GR . . . .
H12c H 0.211569 0.550462 0.414144 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.23974(14) 0.3451(5) 0.4436(2) 0.0294(13) Uani 1 1 d . . . . .
H13a H 0.248713 0.401838 0.471247 0.044 Uiso 1 1 calc GR . . . .
H13b H 0.256999 0.286532 0.441301 0.044 Uiso 1 1 calc GR . . . .
H13c H 0.219021 0.311342 0.455047 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.32643(13) 0.3869(5) 0.5154(2) 0.0210(12) Uani 1 1 d . . . . .
C15 C 0.30873(14) 0.4240(5) 0.5593(2) 0.0257(13) Uani 1 1 d . . . . .
H15 H 0.292424 0.482822 0.552501 0.031 Uiso 1 1 calc R . . . .
C16 C 0.31460(14) 0.3763(5) 0.6124(2) 0.0254(13) Uani 1 1 d . . . . .
H16 H 0.302129 0.403382 0.641024 0.030 Uiso 1 1 calc R . . . .
C17 C 0.33831(14) 0.2895(5) 0.6251(2) 0.0237(12) Uani 1 1 d . . . . .
C18 C 0.35519(13) 0.2509(5) 0.5814(2) 0.0225(12) Uani 1 1 d . . . . .
H18 H 0.370976 0.190574 0.588236 0.027 Uiso 1 1 calc R . . . .
C19 C 0.34967(13) 0.2983(5) 0.5272(2) 0.0209(12) Uani 1 1 d . . . . .
C20 C 0.34611(15) 0.2418(5) 0.6834(2) 0.0331(14) Uani 1 1 d . . . . .
H20a H 0.365947 0.280687 0.703381 0.050 Uiso 1 1 calc GR . . . .
H20b H 0.351173 0.161283 0.681027 0.050 Uiso 1 1 calc GR . . . .
H20c H 0.326279 0.252187 0.703684 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.41396(13) 0.3368(5) 0.4879(2) 0.0250(12) Uani 1 1 d . . . . .
H21 H 0.428082 0.322708 0.456795 0.030 Uiso 1 1 calc R . . . .
C22 C 0.43529(14) 0.2993(5) 0.5428(2) 0.0329(14) Uani 1 1 d . . . . .
H22a H 0.456608 0.342620 0.548484 0.049 Uiso 1 1 calc GR . . . .
H22b H 0.440614 0.218998 0.540565 0.049 Uiso 1 1 calc GR . . . .
H22c H 0.422236 0.312382 0.574291 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.40682(14) 0.4632(5) 0.4888(2) 0.0268(13) Uani 1 1 d . . . . .
H23a H 0.392159 0.479705 0.517846 0.040 Uiso 1 1 calc GR . . . .
H23b H 0.395256 0.486831 0.452138 0.040 Uiso 1 1 calc GR . . . .
H23c H 0.428468 0.504128 0.497089 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.38542(14) 0.1091(5) 0.4822(2) 0.0260(13) Uani 1 1 d . . . . .
H24 H 0.396787 0.099317 0.521564 0.031 Uiso 1 1 calc R . . . .
C25 C 0.41084(16) 0.0780(5) 0.4413(2) 0.0364(15) Uani 1 1 d . . . . .
H25a H 0.415443 -0.003056 0.443518 0.055 Uiso 1 1 calc GR . . . .
H25b H 0.432239 0.119461 0.451251 0.055 Uiso 1 1 calc GR . . . .
H25c H 0.401054 0.097590 0.402941 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.35370(15) 0.0340(5) 0.4731(3) 0.0357(15) Uani 1 1 d . . . . .
H26a H 0.342132 0.044587 0.434851 0.053 Uiso 1 1 calc GR . . . .
H26b H 0.338081 0.054085 0.500151 0.053 Uiso 1 1 calc GR . . . .
H26c H 0.360570 -0.044961 0.478406 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.31366(15) 0.1857(5) 0.3306(2) 0.0290(13) Uani 1 1 d . . . . .
H27a H 0.314700 0.114400 0.313701 0.035 Uiso 1 1 d R . . . .
H27b H 0.290600 0.225600 0.320101 0.035 Uiso 1 1 d R . . . .
H27c H 0.311301 0.152500 0.371301 0.035 Uiso 1 1 d R . . . .
C28 C 0.31850(16) 0.2854(5) 0.2062(2) 0.0339(15) Uani 1 1 d . . . . .
H28a H 0.308514 0.361011 0.205542 0.051 Uiso 1 1 calc GR . . . .
H28b H 0.300147 0.229221 0.202280 0.051 Uiso 1 1 calc GR . . . .
H28c H 0.332189 0.277609 0.175085 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.38245(16) 0.1430(5) 0.2676(2) 0.0358(15) Uani 1 1 d . . . . .
H29a H 0.399594 0.173570 0.245570 0.054 Uiso 1 1 calc GR . . . .
H29b H 0.370842 0.079083 0.247628 0.054 Uiso 1 1 calc GR . . . .
H29c H 0.393718 0.117802 0.304242 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.36313(13) 0.3943(5) 0.3266(2) 0.0206(12) Uani 1 1 d . . . . .
C31 C 0.43687(13) 0.4354(5) 0.3578(2) 0.0270(13) Uani 1 1 d . . . . .
C32 C 0.45751(14) 0.5096(6) 0.3916(2) 0.0337(15) Uani 1 1 d . . . . .
H32 H 0.451308 0.586805 0.391863 0.040 Uiso 1 1 calc R . . . .
C33 C 0.48667(15) 0.4745(6) 0.4247(2) 0.0388(16) Uani 1 1 d . . . . .
H33 H 0.499900 0.526863 0.448174 0.047 Uiso 1 1 calc R . . . .
C34 C 0.49657(16) 0.3648(7) 0.4238(2) 0.0453(19) Uani 1 1 d . . . . .
H34 H 0.516556 0.340748 0.447018 0.054 Uiso 1 1 calc R . . . .
C35 C 0.47743(15) 0.2869(6) 0.3886(2) 0.0395(16) Uani 1 1 d . . . . .
H35 H 0.484909 0.211254 0.386480 0.047 Uiso 1 1 calc R . . . .
C36 C 0.44715(15) 0.3231(6) 0.3569(2) 0.0333(15) Uani 1 1 d . . . . .
H36 H 0.433397 0.270421 0.334441 0.040 Uiso 1 1 calc R . . . .
C37 C 0.39114(14) 0.6232(5) 0.3263(2) 0.0260(13) Uani 1 1 d . . . . .
C38 C 0.36439(15) 0.6584(5) 0.3531(2) 0.0329(14) Uani 1 1 d . . . . .
H38 H 0.350103 0.604175 0.367535 0.039 Uiso 1 1 calc R . . . .
C39 C 0.35775(17) 0.7730(6) 0.3595(3) 0.0393(16) Uani 1 1 d . . . . .
H39 H 0.339369 0.796244 0.378859 0.047 Uiso 1 1 calc R . . . .
C40 C 0.37788(17) 0.8517(6) 0.3377(3) 0.0409(16) Uani 1 1 d . . . . .
H40 H 0.373005 0.929585 0.340973 0.049 Uiso 1 1 calc R . . . .
C41 C 0.40496(19) 0.8182(6) 0.3113(3) 0.0468(18) Uani 1 1 d . . . . .
H41 H 0.419177 0.873032 0.297111 0.056 Uiso 1 1 calc R . . . .
C42 C 0.41187(17) 0.7031(5) 0.3050(2) 0.0359(15) Uani 1 1 d . . . . .
H42 H 0.430564 0.680086 0.286383 0.043 Uiso 1 1 calc R . . . .
C43 C 0.40970(14) 0.4668(5) 0.2444(2) 0.0270(13) Uani 1 1 d . . . . .
C44 C 0.44366(16) 0.4521(6) 0.2350(2) 0.0451(18) Uani 1 1 d . . . . .
H44 H 0.461335 0.448678 0.265744 0.054 Uiso 1 1 calc R . . . .
C45 C 0.45143(17) 0.4427(7) 0.1807(2) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.474447 0.429353 0.174624 0.063 Uiso 1 1 calc R . . . .
C46 C 0.42652(16) 0.4522(6) 0.1351(2) 0.0405(17) Uani 1 1 d . . . . .
H46 H 0.432291 0.447379 0.097930 0.049 Uiso 1 1 calc R . . . .
C47 C 0.39291(15) 0.4688(5) 0.1445(2) 0.0328(14) Uani 1 1 d . . . . .
H47 H 0.375359 0.474264 0.113610 0.039 Uiso 1 1 calc R . . . .
C48 C 0.38487(14) 0.4775(5) 0.1985(2) 0.0269(13) Uani 1 1 d . . . . .
H48 H 0.361824 0.491043 0.204291 0.032 Uiso 1 1 calc R . . . .
C49 C 0.41984(14) 0.8516(4) 0.5605(2) 0.084(3) Uani 1 1 d . U . . .
C50 C 0.45072(16) 0.9105(5) 0.5659(3) 0.092(3) Uani 1 1 d G U . . .
H50 H 0.456858 0.957438 0.597640 0.111 Uiso 1 1 calc R . . . .
C51 C 0.47258(14) 0.9006(6) 0.5248(3) 0.129(4) Uani 1 1 d G U . . .
H51 H 0.493608 0.940627 0.528589 0.155 Uiso 1 1 calc R . . . .
C52 C 0.46354(17) 0.8317(6) 0.4782(3) 0.128(4) Uani 1 1 d G U . . .
H52 H 0.478411 0.824925 0.450241 0.153 Uiso 1 1 calc R . . . .
C53 C 0.43266(19) 0.7728(6) 0.4728(2) 0.097(3) Uani 1 1 d G U . . .
H53 H 0.426512 0.725914 0.441068 0.116 Uiso 1 1 calc R . . . .
C54 C 0.41082(15) 0.7828(5) 0.5139(2) 0.089(3) Uani 1 1 d G U . . .
H54 H 0.389799 0.742645 0.510177 0.107 Uiso 1 1 calc R . . . .
C55 C 0.3957(2) 0.8626(7) 0.6059(3) 0.126(4) Uani 1 1 d G U . . .
H55a H 0.394742 0.790653 0.625553 0.189 Uiso 1 1 calc GR . . . .
H55b H 0.372759 0.882978 0.588203 0.189 Uiso 1 1 calc GR . . . .
H55c H 0.404341 0.921142 0.632765 0.189 Uiso 1 1 calc GR . . . .
C56 C 0.5094(3) 1.0393(6) 0.2848(4) 0.072(4) Uani 0.5 1 d . U P A -1
C57 C 0.5397(2) 0.9798(9) 0.2820(4) 0.073(4) Uani 0.5 1 d G U P A -1
H57 H 0.557040 1.010688 0.262550 0.088 Uiso 0.5 1 calc R . P A -1
C58 C 0.5444(2) 0.8748(9) 0.3078(5) 0.082(5) Uani 0.5 1 d G U P A -1
H58 H 0.565046 0.834198 0.305924 0.099 Uiso 0.5 1 calc R . P A -1
C59 C 0.5190(3) 0.8293(8) 0.3364(4) 0.074(4) Uani 0.5 1 d G U P A -1
H59 H 0.522209 0.757825 0.353949 0.089 Uiso 0.5 1 calc R . P A -1
C60 C 0.4887(3) 0.8889(10) 0.3392(4) 0.088(5) Uani 0.5 1 d G U P A -1
H60 H 0.471408 0.857933 0.358694 0.106 Uiso 0.5 1 calc R . P A -1
C61 C 0.4840(2) 0.9939(9) 0.3134(5) 0.071(4) Uani 0.5 1 d G U P A -1
H61 H 0.463359 1.034402 0.315326 0.085 Uiso 0.5 1 calc R . P A -1
C62 C 0.5036(5) 1.1549(8) 0.2580(7) 0.089(5) Uani 0.5 1 d G U P A -1
H62a H 0.508433 1.213122 0.286854 0.134 Uiso 0.5 1 calc GR . P A -1
H62b H 0.479832 1.161283 0.240688 0.134 Uiso 0.5 1 calc GR . P A -1
H62c H 0.518953 1.164767 0.229257 0.134 Uiso 0.5 1 calc GR . P A -1
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'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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'
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
P2 Sc1 P1 140.84(5) . . ?
N1 Sc1 P1 72.43(12) . . ?
N1 Sc1 P2 71.81(12) . . ?
N1 Sc1 C27 139.01(18) . . ?
C27 Sc1 P1 95.10(15) . . ?
C27 Sc1 P2 101.48(15) . . ?
C30 Sc1 P1 110.01(15) . . ?
C30 Sc1 P2 104.74(15) . . ?
C30 Sc1 N1 129.33(19) . . ?
C30 Sc1 C27 91.6(2) . . ?
C6 P1 Sc1 92.73(17) . . ?
C6 P1 C8 106.8(2) . . ?
C6 P1 C11 104.2(2) . . ?
C8 P1 Sc1 125.23(18) . . ?
C11 P1 Sc1 120.52(18) . . ?
C11 P1 C8 103.7(2) . . ?
C19 P2 Sc1 98.57(17) . . ?
C19 P2 C21 102.4(2) . . ?
C19 P2 C24 107.0(3) . . ?
C21 P2 Sc1 113.12(18) . . ?
C24 P2 Sc1 127.61(18) . . ?
C24 P2 C21 105.0(3) . . ?
C30 P3 C31 115.0(3) . . ?
C30 P3 C37 114.0(3) . . ?
C30 P3 C43 117.1(3) . . ?
C31 P3 C37 105.2(3) . . ?
C31 P3 C43 100.8(2) . . ?
C37 P3 C43 102.9(3) . . ?
C28 Al1 C27 102.6(2) . . ?
C28 Al1 C29 108.4(3) . . ?
C28 Al1 C30 119.4(2) . . ?
C29 Al1 C27 105.5(3) . . ?
C30 Al1 C27 99.1(2) . . ?
C30 Al1 C29 118.9(2) . . ?
C1 N1 Sc1 117.0(3) . . ?
C1 N1 C14 117.4(4) . . ?
C14 N1 Sc1 125.5(3) . . ?
N1 C1 C6 119.6(5) . . ?
C2 C1 N1 123.1(5) . . ?
C2 C1 C6 117.3(5) . . ?
C3 C2 C1 122.5(5) . . ?
C2 C3 C4 121.1(5) . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C7 121.4(5) . . ?
C6 C5 C4 122.2(5) . . ?
C1 C6 P1 116.5(4) . . ?
C5 C6 P1 123.8(4) . . ?
C5 C6 C1 119.7(5) . . ?
C9 C8 P1 110.2(4) . . ?
C10 C8 P1 109.3(4) . . ?
C10 C8 C9 111.1(4) . . ?
C12 C11 P1 113.8(4) . . ?
C13 C11 P1 111.1(4) . . ?
C13 C11 C12 109.3(4) . . ?
C15 C14 N1 122.9(5) . . ?
C19 C14 N1 119.9(5) . . ?
C19 C14 C15 117.2(5) . . ?
C16 C15 C14 121.4(5) . . ?
C15 C16 C17 122.0(5) . . ?
C16 C17 C20 122.2(5) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C20 121.2(5) . . ?
C17 C18 C19 122.2(5) . . ?
C14 C19 P2 116.0(4) . . ?
C14 C19 C18 120.5(5) . . ?
C18 C19 P2 123.4(4) . . ?
C22 C21 P2 113.8(4) . . ?
C23 C21 P2 110.3(4) . . ?
C23 C21 C22 110.7(4) . . ?
C25 C24 P2 108.2(4) . . ?
C26 C24 P2 110.6(4) . . ?
C26 C24 C25 110.8(5) . . ?
Al1 C27 Sc1 78.49(19) . . ?
P3 C30 Sc1 146.0(3) . . ?
P3 C30 Al1 121.6(3) . . ?
Al1 C30 Sc1 90.7(2) . . ?
C32 C31 P3 125.3(5) . . ?
C32 C31 C36 117.8(5) . . ?
C36 C31 P3 116.9(4) . . ?
C33 C32 C31 121.9(6) . . ?
C34 C33 C32 120.0(6) . . ?
C33 C34 C35 120.5(6) . . ?
C36 C35 C34 118.7(6) . . ?
C31 C36 C35 120.9(6) . . ?
C38 C37 P3 118.9(4) . . ?
C38 C37 C42 119.2(6) . . ?
C42 C37 P3 121.8(5) . . ?
C37 C38 C39 121.0(6) . . ?
C40 C39 C38 119.8(6) . . ?
C41 C40 C39 120.1(6) . . ?
C40 C41 C42 120.4(6) . . ?
C37 C42 C41 119.6(6) . . ?
C44 C43 P3 122.7(4) . . ?
C48 C43 P3 118.8(4) . . ?
C48 C43 C44 118.5(5) . . ?
C45 C44 C43 119.7(6) . . ?
C46 C45 C44 121.5(6) . . ?
C45 C46 C47 118.7(5) . . ?
C48 C47 C46 120.2(5) . . ?
C47 C48 C43 121.3(5) . . ?
C50 C49 C55 120.0 . . ?
C54 C49 C50 120.0 . . ?
C54 C49 C55 120.0 . . ?
C51 C50 C49 120.1 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C57 C56 C62 121.4 . . ?
C61 C56 C57 120.0 . . ?
C61 C56 C62 118.6 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C61 C56 120.0 . . ?
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 P1 2.7428(17) . ?
Sc1 P2 2.7334(16) . ?
Sc1 N1 2.204(4) . ?
Sc1 C27 2.363(6) . ?
Sc1 C30 2.036(5) . ?
P1 C6 1.809(5) . ?
P1 C8 1.847(5) . ?
P1 C11 1.845(5) . ?
P2 C19 1.807(5) . ?
P2 C21 1.850(5) . ?
P2 C24 1.839(6) . ?
P3 C30 1.666(5) . ?
P3 C31 1.828(5) . ?
P3 C37 1.832(6) . ?
P3 C43 1.835(5) . ?
Al1 C27 2.160(6) . ?
Al1 C28 1.992(5) . ?
Al1 C29 1.993(6) . ?
Al1 C30 1.993(5) . ?
N1 C1 1.405(6) . ?
N1 C14 1.417(6) . ?
C1 C2 1.400(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.373(7) . ?
C3 C4 1.412(8) . ?
C4 C5 1.401(8) . ?
C4 C7 1.505(8) . ?
C5 C6 1.399(7) . ?
C8 C9 1.543(7) . ?
C8 C10 1.541(8) . ?
C11 C12 1.539(8) . ?
C11 C13 1.535(7) . ?
C14 C15 1.407(7) . ?
C14 C19 1.401(7) . ?
C15 C16 1.388(7) . ?
C16 C17 1.399(8) . ?
C17 C18 1.391(7) . ?
C17 C20 1.505(7) . ?
C18 C19 1.409(7) . ?
C21 C22 1.537(7) . ?
C21 C23 1.529(8) . ?
C24 C25 1.535(8) . ?
C24 C26 1.529(8) . ?
C31 C32 1.389(8) . ?
C31 C36 1.396(8) . ?
C32 C33 1.376(8) . ?
C33 C34 1.362(9) . ?
C34 C35 1.405(9) . ?
C35 C36 1.399(8) . ?
C37 C38 1.368(8) . ?
C37 C42 1.392(8) . ?
C38 C39 1.399(8) . ?
C39 C40 1.373(9) . ?
C40 C41 1.368(9) . ?
C41 C42 1.407(9) . ?
C43 C44 1.396(8) . ?
C43 C48 1.384(7) . ?
C44 C45 1.381(8) . ?
C45 C46 1.379(8) . ?
C46 C47 1.386(8) . ?
C47 C48 1.376(7) . ?
C49 C50 1.3954 . ?
C49 C54 1.3953 . ?
C49 C55 1.5398 . ?
C50 C51 1.3947 . ?
C51 C52 1.3955 . ?
C52 C53 1.3954 . ?
C53 C54 1.3948 . ?
C56 C57 1.3952 . ?
C56 C61 1.3953 . ?
C56 C62 1.5219 . ?
C57 C58 1.3951 . ?
C58 C59 1.3949 . ?
C59 C60 1.3941 . ?
C60 C61 1.3950 . ?
