#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:36:15 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049936.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_7049936
loop_
_publ_author_name
'Yao, Tu'
'Xu, Pengfei'
'Xu, Xin'
_publ_section_title
;
 Scandium complexes containing β-diketiminato ligands with pendant
 phosphanyl groups: competition between Sc/γ-C [4 + 2] cycloaddition and
 Sc/P frustrated Lewis pair reactions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7743
_journal_page_last               7754
_journal_paper_doi               10.1039/c9dt01035a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C53 H79 N2 O P Sc Si'
_chemical_formula_weight         864.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.719(5)
_cell_angle_beta                 102.325(5)
_cell_angle_gamma                105.930(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7689(7)
_cell_length_b                   13.2332(9)
_cell_length_c                   21.5000(12)
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6790
_cell_measurement_theta_min      3.4470
_cell_volume                     2555.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.295
_diffrn_reflns_theta_min         2.817
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0517P)²+0.9532P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5919
_reflns_number_total             13310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01035a2.cif
_cod_data_source_block           g181125c
_cod_depositor_comments
'Adding full bibliography for 7049936--7049940.cif.'
_cod_database_code               7049936
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sc1 Sc 0.50838(7) 0.52600(5) 0.69702(3) 0.03279(19) Uani 1 1 d . .
N1 N 0.7316(3) 0.6189(2) 0.71837(13) 0.0323(7) Uani 1 1 d . .
N2 N 0.5738(3) 0.4392(2) 0.76757(13) 0.0324(7) Uani 1 1 d . .
O1 O 0.3907(3) 0.61865(19) 0.70906(11) 0.0369(6) Uani 1 1 d . .
P1 P 0.86461(11) 0.94892(8) 0.77750(5) 0.0414(3) Uani 1 1 d . .
Si1 Si 0.26589(13) 0.31101(9) 0.56094(5) 0.0475(3) Uani 1 1 d . .
C1 C 0.9301(4) 0.5840(3) 0.6735(2) 0.0499(11) Uani 1 1 d . .
H1A H 0.9040 0.6056 0.6329 0.075 Uiso 1 1 calc R U
H1B H 0.9696 0.5257 0.6673 0.075 Uiso 1 1 calc R U
H1C H 1.0028 0.6435 0.7047 0.075 Uiso 1 1 calc R U
C2 C 0.7947(4) 0.5483(3) 0.69811(15) 0.0333(8) Uani 1 1 d . .
C3 C 0.7389(4) 0.4358(3) 0.69817(16) 0.0353(8) Uani 1 1 d . .
C4 C 0.6592(4) 0.3920(3) 0.74092(16) 0.0370(9) Uani 1 1 d . .
C5 C 0.6706(5) 0.2856(3) 0.75630(19) 0.0526(11) Uani 1 1 d . .
H5A H 0.6468 0.2779 0.7968 0.079 Uiso 1 1 calc R U
H5B H 0.7693 0.2836 0.7595 0.079 Uiso 1 1 calc R U
H5C H 0.6028 0.2280 0.7223 0.079 Uiso 1 1 calc R U
C6 C 0.7847(5) 0.3586(3) 0.65395(19) 0.0516(11) Uani 1 1 d . .
H6A H 0.8805 0.3563 0.6752 0.077 Uiso 1 1 calc R U
H6B H 0.7881 0.3828 0.6140 0.077 Uiso 1 1 calc R U
H6C H 0.7144 0.2882 0.6448 0.077 Uiso 1 1 calc R U
C7 C 0.5406(4) 0.4133(3) 0.82679(16) 0.0342(8) Uani 1 1 d . .
C8 C 0.6476(4) 0.4655(3) 0.88581(17) 0.0418(10) Uani 1 1 d . .
C9 C 0.6147(5) 0.4440(3) 0.94345(18) 0.0533(11) Uani 1 1 d . .
H9 H 0.6842 0.4775 0.9829 0.064 Uiso 1 1 calc R U
C10 C 0.4805(5) 0.3736(3) 0.94309(19) 0.0561(12) Uani 1 1 d . .
H10 H 0.4600 0.3604 0.9821 0.067 Uiso 1 1 calc R U
C11 C 0.3779(5) 0.3236(3) 0.88546(19) 0.0508(11) Uani 1 1 d . .
H11 H 0.2881 0.2763 0.8859 0.061 Uiso 1 1 calc R U
C12 C 0.4036(4) 0.3411(3) 0.82605(17) 0.0389(9) Uani 1 1 d . .
C13 C 0.7976(5) 0.5413(3) 0.88830(18) 0.0505(11) Uani 1 1 d . .
H13 H 0.7923 0.5603 0.8455 0.061 Uiso 1 1 calc R U
C14 C 0.8458(5) 0.6449(4) 0.9385(2) 0.0727(14) Uani 1 1 d . .
H14A H 0.7716 0.6801 0.9313 0.109 Uiso 1 1 calc R U
H14B H 0.9372 0.6911 0.9348 0.109 Uiso 1 1 calc R U
H14C H 0.8589 0.6291 0.9813 0.109 Uiso 1 1 calc R U
C15 C 0.9151(5) 0.4849(4) 0.9006(2) 0.0710(14) Uani 1 1 d . .
H15A H 0.9195 0.4623 0.9414 0.106 Uiso 1 1 calc R U
H15B H 1.0093 0.5337 0.9020 0.106 Uiso 1 1 calc R U
H15C H 0.8903 0.4234 0.8662 0.106 Uiso 1 1 calc R U
C16 C 0.2896(5) 0.2755(3) 0.76423(18) 0.0484(11) Uani 1 1 d . .
H16 H 0.3158 0.3059 0.7277 0.058 Uiso 1 1 calc R U
C17 C 0.2900(6) 0.1587(3) 0.7534(2) 0.0752(15) Uani 1 1 d . .
H17A H 0.3882 0.1571 0.7545 0.113 Uiso 1 1 calc R U
H17B H 0.2247 0.1203 0.7118 0.113 Uiso 1 1 calc R U
H17C H 0.2575 0.1257 0.7870 0.113 Uiso 1 1 calc R U
C18 C 0.1321(5) 0.2739(4) 0.7629(2) 0.0660(13) Uani 1 1 d . .
H18A H 0.1049 0.2457 0.7990 0.099 Uiso 1 1 calc R U
H18B H 0.0659 0.2295 0.7229 0.099 Uiso 1 1 calc R U
H18C H 0.1266 0.3457 0.7661 0.099 Uiso 1 1 calc R U
C19 C 0.8119(4) 0.7344(3) 0.72696(18) 0.0416(10) Uani 1 1 d . .
H19A H 0.8095 0.7521 0.6845 0.050 Uiso 1 1 calc R U
H19B H 0.9143 0.7480 0.7497 0.050 Uiso 1 1 calc R U
C20 C 0.7478(4) 0.8071(3) 0.76466(17) 0.0388(9) Uani 1 1 d . .
H20A H 0.7444 0.7875 0.8063 0.047 Uiso 1 1 calc R U
H20B H 0.6480 0.7986 0.7406 0.047 Uiso 1 1 calc R U
C21 C 0.8034(5) 0.9824(3) 0.69814(18) 0.0472(11) Uani 1 1 d . .
C22 C 0.8870(5) 0.9735(3) 0.6540(2) 0.0635(13) Uani 1 1 d . .
H22 H 0.9693 0.9508 0.6654 0.076 Uiso 1 1 calc R U
C23 C 0.8492(8) 0.9981(5) 0.5935(2) 0.090(2) Uani 1 1 d . .
H23 H 0.9052 0.9908 0.5642 0.108 Uiso 1 1 calc R U
C24 C 0.7299(10) 1.0331(4) 0.5765(3) 0.101(2) Uani 1 1 d . .
H24 H 0.7056 1.0503 0.5359 0.121 Uiso 1 1 calc R U
C25 C 0.6459(7) 1.0429(4) 0.6193(3) 0.0889(19) Uani 1 1 d . .
H25 H 0.5648 1.0669 0.6079 0.107 Uiso 1 1 calc R U
C26 C 0.6828(6) 1.0168(4) 0.6797(2) 0.0692(14) Uani 1 1 d . .
H26 H 0.6248 1.0226 0.7083 0.083 Uiso 1 1 calc R U
C27 C 0.7780(4) 1.0212(3) 0.82753(17) 0.0419(9) Uani 1 1 d . .
C28 C 0.6316(5) 0.9870(3) 0.8282(2) 0.0564(12) Uani 1 1 d . .
H28 H 0.5700 0.9212 0.8027 0.068 Uiso 1 1 calc R U
C29 C 0.5751(6) 1.0495(4) 0.8664(2) 0.0699(14) Uani 1 1 d . .
H29 H 0.4762 1.0254 0.8663 0.084 Uiso 1 1 calc R U
C30 C 0.6642(6) 1.1462(4) 0.9043(2) 0.0658(13) Uani 1 1 d . .
H30 H 0.6258 1.1879 0.9297 0.079 Uiso 1 1 calc R U
C31 C 0.8098(6) 1.1815(3) 0.9049(2) 0.0597(12) Uani 1 1 d . .
H31 H 0.8707 1.2472 0.9309 0.072 Uiso 1 1 calc R U
C32 C 0.8666(5) 1.1193(3) 0.86672(18) 0.0494(11) Uani 1 1 d . .
H32 H 0.9658 1.1437 0.8674 0.059 Uiso 1 1 calc R U
C33 C 0.4289(4) 0.4302(3) 0.59552(17) 0.0468(10) Uani 1 1 d . .
H33A H 0.4168 0.4812 0.5680 0.056 Uiso 1 1 calc R U
H33B H 0.5115 0.4082 0.5875 0.056 Uiso 1 1 calc R U
C34 C 0.3151(6) 0.1888(4) 0.5786(2) 0.0788(15) Uani 1 1 d . .
H34A H 0.3786 0.1740 0.5525 0.118 Uiso 1 1 calc R U
H34B H 0.2268 0.1286 0.5684 0.118 Uiso 1 1 calc R U
H34C H 0.3651 0.2011 0.6238 0.118 Uiso 1 1 calc R U
C35 C 0.1059(5) 0.3193(4) 0.5943(2) 0.0658(13) Uani 1 1 d . .
H35A H 0.1405 0.3476 0.6403 0.099 Uiso 1 1 calc R U
H35B H 0.0359 0.2489 0.5862 0.099 Uiso 1 1 calc R U
H35C H 0.0594 0.3656 0.5735 0.099 Uiso 1 1 calc R U
C36 C 0.1938(5) 0.2928(4) 0.47056(18) 0.0711(14) Uani 1 1 d . .
H36A H 0.1690 0.3552 0.4608 0.107 Uiso 1 1 calc R U
H36B H 0.1075 0.2308 0.4550 0.107 Uiso 1 1 calc R U
H36C H 0.2682 0.2829 0.4497 0.107 Uiso 1 1 calc R U
C37 C 0.3345(4) 0.7003(3) 0.71795(17) 0.0342(8) Uani 1 1 d . .
C38 C 0.3068(4) 0.7316(3) 0.77954(17) 0.0378(9) Uani 1 1 d . .
C39 C 0.2531(4) 0.8173(3) 0.78733(19) 0.0443(10) Uani 1 1 d . .
H39 H 0.2345 0.8382 0.8269 0.053 Uiso 1 1 calc R U
C40 C 0.2260(4) 0.8731(3) 0.7389(2) 0.0520(11) Uani 1 1 d . .
H40 H 0.1911 0.9311 0.7462 0.062 Uiso 1 1 calc R U
C41 C 0.2508(4) 0.8423(3) 0.6800(2) 0.0485(10) Uani 1 1 d . .
H41 H 0.2313 0.8798 0.6473 0.058 Uiso 1 1 calc R U
C42 C 0.3044(4) 0.7563(3) 0.66778(18) 0.0390(9) Uani 1 1 d . .
C43 C 0.3161(4) 0.7187(3) 0.59788(18) 0.0447(10) Uani 1 1 d . .
C44 C 0.4748(4) 0.7236(3) 0.59734(18) 0.0490(11) Uani 1 1 d . .
H44A H 0.4773 0.6971 0.5539 0.073 Uiso 1 1 calc R U
H44B H 0.5082 0.6803 0.6258 0.073 Uiso 1 1 calc R U
H44C H 0.5381 0.7966 0.6120 0.073 Uiso 1 1 calc R U
C45 C 0.2070(5) 0.6052(3) 0.56937(19) 0.0556(11) Uani 1 1 d . .
H45A H 0.1079 0.6077 0.5636 0.083 Uiso 1 1 calc R U
H45B H 0.2244 0.5585 0.5986 0.083 Uiso 1 1 calc R U
H45C H 0.2206 0.5785 0.5281 0.083 Uiso 1 1 calc R U
C46 C 0.2740(5) 0.7915(4) 0.5517(2) 0.0673(13) Uani 1 1 d . .
H46A H 0.2829 0.7659 0.5093 0.101 Uiso 1 1 calc R U
H46B H 0.3388 0.8638 0.5682 0.101 Uiso 1 1 calc R U
H46C H 0.1740 0.7901 0.5488 0.101 Uiso 1 1 calc R U
C47 C 0.3320(4) 0.6718(3) 0.83537(18) 0.0432(10) Uani 1 1 d . .
C48 C 0.4946(4) 0.6803(3) 0.85889(18) 0.0515(11) Uani 1 1 d . .
H48A H 0.5070 0.6412 0.8931 0.077 Uiso 1 1 calc R U
H48B H 0.5526 0.7544 0.8749 0.077 Uiso 1 1 calc R U
H48C H 0.5265 0.6506 0.8234 0.077 Uiso 1 1 calc R U
C49 C 0.2363(5) 0.5534(3) 0.8131(2) 0.0538(11) Uani 1 1 d . .
H49A H 0.2588 0.5216 0.7753 0.081 Uiso 1 1 calc R U
H49B H 0.1339 0.5489 0.8027 0.081 Uiso 1 1 calc R U
H49C H 0.2564 0.5157 0.8474 0.081 Uiso 1 1 calc R U
C50 C 0.2879(5) 0.7184(4) 0.89510(19) 0.0609(12) Uani 1 1 d . .
H50A H 0.1871 0.7174 0.8822 0.091 Uiso 1 1 calc R U
H50B H 0.3506 0.7909 0.9128 0.091 Uiso 1 1 calc R U
H50C H 0.2984 0.6757 0.9275 0.091 Uiso 1 1 calc R U
C51 C 0.0534(6) -0.0094(5) 0.9833(3) 0.0973(18) Uiso 1 1 d . .
H51A H 0.0764 -0.0723 0.9949 0.117 Uiso 1 1 calc R U
H51B H 0.0058 -0.0276 0.9370 0.117 Uiso 1 1 calc R U
C52 C 0.1897(8) 0.0734(6) 0.9934(4) 0.136(3) Uiso 1 1 d . .
H52A H 0.2367 0.0931 1.0398 0.164 Uiso 1 1 calc R U
H52B H 0.1673 0.1358 0.9805 0.164 Uiso 1 1 calc R U
C53 C 0.2990(8) 0.0509(5) 0.9597(3) 0.122(2) Uiso 1 1 d . .
H53A H 0.3288 -0.0071 0.9743 0.183 Uiso 1 1 calc R U
H53B H 0.3835 0.1139 0.9695 0.183 Uiso 1 1 calc R U
H53C H 0.2552 0.0315 0.9136 0.183 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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'
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 N1 109.50(11) . .
O1 Sc1 N2 122.67(10) . .
N1 Sc1 N2 87.42(11) . .
O1 Sc1 C33 109.82(13) . .
N1 Sc1 C33 111.29(12) . .
N2 Sc1 C33 113.75(13) . .
C2 N1 C19 117.9(3) . .
C2 N1 Sc1 102.8(2) . .
C19 N1 Sc1 135.2(2) . .
C4 N2 C7 119.4(3) . .
C4 N2 Sc1 102.2(2) . .
C7 N2 Sc1 138.1(2) . .
C37 O1 Sc1 167.8(2) . .
C27 P1 C21 101.36(19) . .
C27 P1 C20 102.65(16) . .
C21 P1 C20 102.01(17) . .
C33 Si1 C34 109.2(2) . .
C33 Si1 C35 112.37(19) . .
C34 Si1 C35 109.3(2) . .
C33 Si1 C36 112.6(2) . .
C34 Si1 C36 108.6(2) . .
C35 Si1 C36 104.7(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 122.6(3) . .
N1 C2 C1 120.5(3) . .
C3 C2 C1 116.9(3) . .
C4 C3 C2 125.4(3) . .
C4 C3 C6 116.9(3) . .
C2 C3 C6 117.3(3) . .
N2 C4 C3 123.4(3) . .
N2 C4 C5 119.3(3) . .
C3 C4 C5 117.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 120.9(3) . .
C8 C7 N2 117.7(3) . .
C12 C7 N2 121.3(3) . .
C9 C8 C7 118.2(3) . .
C9 C8 C13 119.4(3) . .
C7 C8 C13 122.3(3) . .
C10 C9 C8 121.1(4) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 119.9(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 122.0(4) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C7 117.8(3) . .
C11 C12 C16 118.6(3) . .
C7 C12 C16 123.4(3) . .
C14 C13 C8 114.2(3) . .
C14 C13 C15 109.2(4) . .
C8 C13 C15 110.3(3) . .
C14 C13 H13 107.6 . .
C8 C13 H13 107.6 . .
C15 C13 H13 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C18 114.1(3) . .
C12 C16 C17 110.7(4) . .
C18 C16 C17 107.5(3) . .
C12 C16 H16 108.1 . .
C18 C16 H16 108.1 . .
C17 C16 H16 108.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C20 113.1(3) . .
N1 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
N1 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C19 C20 P1 109.4(2) . .
C19 C20 H20A 109.8 . .
P1 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
P1 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C26 C21 C22 117.9(4) . .
C26 C21 P1 125.0(3) . .
C22 C21 P1 117.1(4) . .
C23 C22 C21 120.8(5) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.1(5) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 119.6(6) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C21 C26 C25 121.4(5) . .
C21 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C32 117.8(4) . .
C28 C27 P1 125.3(3) . .
C32 C27 P1 116.9(3) . .
C27 C28 C29 120.9(4) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 120.3(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.0(4) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 119.9(4) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C27 C32 C31 121.1(4) . .
C27 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
Si1 C33 Sc1 127.88(18) . .
Si1 C33 H33A 105.3 . .
Sc1 C33 H33A 105.3 . .
Si1 C33 H33B 105.3 . .
Sc1 C33 H33B 105.3 . .
H33A C33 H33B 106.0 . .
Si1 C34 H34A 109.5 . .
Si1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 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 . .
Si1 C36 H36A 109.5 . .
Si1 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si1 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O1 C37 C42 120.8(3) . .
O1 C37 C38 119.5(3) . .
C42 C37 C38 119.7(3) . .
C39 C38 C37 117.8(3) . .
C39 C38 C47 119.8(3) . .
C37 C38 C47 122.4(3) . .
C40 C39 C38 122.7(4) . .
C40 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
C41 C40 C39 119.4(4) . .
C41 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
C40 C41 C42 121.7(4) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C41 C42 C37 118.7(3) . .
C41 C42 C43 119.1(3) . .
C37 C42 C43 122.0(3) . .
C44 C43 C45 111.9(3) . .
C44 C43 C46 105.4(3) . .
C45 C43 C46 106.9(3) . .
C44 C43 C42 111.6(3) . .
C45 C43 C42 109.0(3) . .
C46 C43 C42 112.0(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C38 111.2(3) . .
C48 C47 C49 110.2(3) . .
C38 C47 C49 109.9(3) . .
C48 C47 C50 106.5(3) . .
C38 C47 C50 112.2(3) . .
C49 C47 C50 106.7(3) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C51 119.3(7) . 2_557
C52 C51 H51A 107.5 . .
C51 C51 H51A 107.5 2_557 .
C52 C51 H51B 107.5 . .
C51 C51 H51B 107.5 2_557 .
H51A C51 H51B 107.0 . .
C51 C52 C53 118.1(6) . .
C51 C52 H52A 107.8 . .
C53 C52 H52A 107.8 . .
C51 C52 H52B 107.8 . .
C53 C52 H52B 107.8 . .
H52A C52 H52B 107.1 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 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 1.925(3) .
Sc1 N1 2.104(3) .
Sc1 N2 2.118(3) .
Sc1 C33 2.228(4) .
N1 C2 1.328(4) .
N1 C19 1.479(4) .
N2 C4 1.344(4) .
N2 C7 1.441(4) .
O1 C37 1.350(4) .
P1 C27 1.829(4) .
P1 C21 1.838(4) .
P1 C20 1.857(3) .
Si1 C33 1.838(4) .
Si1 C34 1.872(5) .
Si1 C35 1.877(4) .
Si1 C36 1.878(4) .
C1 C2 1.508(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.439(5) .
C3 C4 1.410(4) .
C3 C6 1.522(5) .
C4 C5 1.516(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.408(5) .
C7 C12 1.411(5) .
C8 C9 1.391(5) .
C8 C13 1.517(5) .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 C11 1.365(6) .
C10 H10 0.9300 .
C11 C12 1.390(5) .
C11 H11 0.9300 .
C12 C16 1.513(5) .
C13 C14 1.516(5) .
C13 C15 1.529(6) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.527(6) .
C16 C17 1.532(6) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.520(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.377(6) .
C21 C22 1.391(5) .
C22 C23 1.382(7) .
C22 H22 0.9300 .
C23 C24 1.366(8) .
C23 H23 0.9300 .
C24 C25 1.373(8) .
C24 H24 0.9300 .
C25 C26 1.387(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.381(5) .
C27 C32 1.386(5) .
C28 C29 1.387(6) .
C28 H28 0.9300 .
C29 C30 1.365(6) .
C29 H29 0.9300 .
C30 C31 1.366(6) .
C30 H30 0.9300 .
C31 C32 1.387(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C42 1.414(5) .
C37 C38 1.437(5) .
C38 C39 1.379(5) .
C38 C47 1.537(5) .
C39 C40 1.376(5) .
C39 H39 0.9300 .
C40 C41 1.369(5) .
C40 H40 0.9300 .
C41 C42 1.395(5) .
C41 H41 0.9300 .
C42 C43 1.556(5) .
C43 C44 1.537(5) .
C43 C45 1.537(5) .
C43 C46 1.544(5) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.529(5) .
C47 C49 1.537(5) .
C47 C50 1.544(5) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C52 1.425(8) .
C51 C51 1.443(10) 2_557
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.483(8) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
