#------------------------------------------------------------------------------
#$Date: 2020-03-07 01:45:13 +0200 (Sat, 07 Mar 2020) $
#$Revision: 249144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134353.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_4134353
loop_
_publ_author_name
'Ramirez, Bianca L.'
'Lu, Connie C.'
_publ_section_title
;
 Rare-Earth Supported Nickel Catalysts for Alkyne Semihydrogenation:
 Chemo- and Regioselectivity Impacted by the Lewis Acidity and Size of the
 Support.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00905
_journal_year                    2020
_chemical_formula_moiety         'C39 H63 N3 P3 Sc'
_chemical_formula_sum            'C39 H63 N3 P3 Sc'
_chemical_formula_weight         711.79
_chemical_name_common            18085-ScL3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                92.598(7)
_cell_angle_beta                 95.124(7)
_cell_angle_gamma                109.713(8)
_cell_formula_units_Z            2
_cell_length_a                   10.730(2)
_cell_length_b                   11.645(3)
_cell_length_c                   17.343(3)
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.24
_cell_volume                     2025.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle Rev. 712 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28298
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6074
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+1.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6749
_reflns_number_total             8237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00905_si_001.cif
_cod_data_source_block           18189_Complex-2_ScL3
_cod_original_cell_volume        2025.2(7)
_cod_database_code               4134353
_shelx_shelxl_version_number     2016/6
_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'
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 0.29432(3) 0.57053(3) 0.74985(2) 0.01211(8) Uani 1 1 d . . . . .
C1 C 0.19997(17) 0.33312(15) 0.87191(10) 0.0167(4) Uani 1 1 d . . . . .
H1 H 0.275397 0.354521 0.843687 0.020 Uiso 1 1 calc R U . . .
P1 P 0.13096(4) 0.70881(4) 0.76878(2) 0.01482(10) Uani 1 1 d . . . . .
N1 N 0.15682(13) 0.51226(12) 0.83167(8) 0.0144(3) Uani 1 1 d . . . . .
P2 P 0.48412(4) 0.73979(4) 0.86488(3) 0.01572(10) Uani 1 1 d . . . . .
C2 C 0.16760(17) 0.22687(15) 0.90948(10) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.220463 0.176112 0.906465 0.022 Uiso 1 1 calc R U . . .
N2 N 0.47004(13) 0.53306(12) 0.78430(8) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.20091(13) 0.46192(12) 0.64647(8) 0.0138(3) Uani 1 1 d . . . . .
P3 P 0.37410(4) 0.67413(4) 0.60896(2) 0.01413(10) Uani 1 1 d . . . . .
C3 C 0.05811(17) 0.19310(15) 0.95185(10) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.035366 0.119590 0.977461 0.024 Uiso 1 1 calc R U . . .
C9 C -0.01613(18) 0.79713(16) 0.65866(11) 0.0218(4) Uani 1 1 d . . . . .
H9A H 0.054847 0.805486 0.625198 0.033 Uiso 1 1 calc R U . . .
H9B H 0.004751 0.872907 0.692001 0.033 Uiso 1 1 calc R U . . .
H9C H -0.100888 0.781271 0.626411 0.033 Uiso 1 1 calc R U . . .
C8 C -0.02722(16) 0.69070(15) 0.70913(10) 0.0181(4) Uani 1 1 d . . . . .
H8 H -0.096486 0.686629 0.744875 0.022 Uiso 1 1 calc R U . . .
C7 C 0.07459(18) 0.58911(15) 0.83760(10) 0.0187(4) Uani 1 1 d . . . . .
H7A H 0.086260 0.626907 0.891250 0.022 Uiso 1 1 calc R U . . .
H7B H -0.020675 0.539880 0.823617 0.022 Uiso 1 1 calc R U . . .
C6 C 0.12396(16) 0.41078(14) 0.87433(9) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.01491(17) 0.37635(15) 0.91875(9) 0.0170(4) Uani 1 1 d . . . . .
H5 H -0.037340 0.427413 0.923279 0.020 Uiso 1 1 calc R U . . .
C4 C -0.01656(18) 0.26894(16) 0.95574(10) 0.0203(4) Uani 1 1 d . . . . .
H4 H -0.091333 0.246855 0.984506 0.024 Uiso 1 1 calc R U . . .
C10 C -0.07065(18) 0.56856(16) 0.65917(11) 0.0237(4) Uani 1 1 d . . . . .
H10A H -0.160241 0.551786 0.632620 0.036 Uiso 1 1 calc R U . . .
H10B H -0.071309 0.502602 0.692454 0.036 Uiso 1 1 calc R U . . .
H10C H -0.008091 0.573363 0.620555 0.036 Uiso 1 1 calc R U . . .
C11 C 0.17790(18) 0.85240(16) 0.83225(10) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.231840 0.840334 0.879249 0.024 Uiso 1 1 calc R U . . .
C12 C 0.26962(19) 0.96314(16) 0.79629(11) 0.0250(4) Uani 1 1 d . . . . .
H12A H 0.344636 0.943436 0.778335 0.037 Uiso 1 1 calc R U . . .
H12B H 0.303304 1.033097 0.835333 0.037 Uiso 1 1 calc R U . . .
H12C H 0.219586 0.983724 0.752204 0.037 Uiso 1 1 calc R U . . .
C13 C 0.05925(19) 0.87853(17) 0.86231(11) 0.0251(4) Uani 1 1 d . . . . .
H13A H 0.008985 0.901989 0.819608 0.038 Uiso 1 1 calc R U . . .
H13B H 0.091749 0.945410 0.903508 0.038 Uiso 1 1 calc R U . . .
H13C H 0.001164 0.804891 0.883042 0.038 Uiso 1 1 calc R U . . .
C14 C 0.42309(18) 0.33299(15) 0.71825(10) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.336279 0.332355 0.701002 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4588(2) 0.23337(17) 0.69729(11) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.396696 0.165998 0.665725 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5848(2) 0.23074(17) 0.72195(11) 0.0268(4) Uani 1 1 d . . . . .
H16 H 0.609203 0.162089 0.707773 0.032 Uiso 1 1 calc R U . . .
C17 C 0.67358(19) 0.32986(17) 0.76737(11) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.759810 0.328981 0.784573 0.031 Uiso 1 1 calc R U . . .
C19 C 0.51208(17) 0.43555(15) 0.76454(10) 0.0162(4) Uani 1 1 d . . . . .
C18 C 0.63941(17) 0.43120(16) 0.78856(10) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.702784 0.498393 0.819638 0.025 Uiso 1 1 calc R U . . .
C20 C 0.56831(17) 0.63190(15) 0.83609(10) 0.0179(4) Uani 1 1 d . . . . .
H20A H 0.646263 0.674187 0.808798 0.022 Uiso 1 1 calc R U . . .
H20B H 0.599383 0.598356 0.882507 0.022 Uiso 1 1 calc R U . . .
C21 C 0.48681(18) 0.72585(15) 0.97145(10) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.578998 0.731591 0.991985 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4546(2) 0.82788(18) 1.01459(11) 0.0298(5) Uani 1 1 d . . . . .
H22A H 0.522617 0.906908 1.008490 0.045 Uiso 1 1 calc R U . . .
H22B H 0.453319 0.813902 1.069855 0.045 Uiso 1 1 calc R U . . .
H22C H 0.367114 0.828294 0.993085 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3921(2) 0.60123(17) 0.98864(11) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.299850 0.596963 0.975277 0.044 Uiso 1 1 calc R U . . .
H23B H 0.406396 0.589986 1.043973 0.044 Uiso 1 1 calc R U . . .
H23C H 0.409149 0.536673 0.957700 0.044 Uiso 1 1 calc R U . . .
C24 C 0.60651(17) 0.89420(15) 0.85671(10) 0.0206(4) Uani 1 1 d . . . . .
H24 H 0.565153 0.954895 0.873764 0.025 Uiso 1 1 calc R U . . .
C25 C 0.62977(19) 0.91223(17) 0.77169(11) 0.0259(4) Uani 1 1 d . . . . .
H25A H 0.675536 0.857745 0.753724 0.039 Uiso 1 1 calc R U . . .
H25B H 0.684756 0.997416 0.766892 0.039 Uiso 1 1 calc R U . . .
H25C H 0.543931 0.893093 0.739979 0.039 Uiso 1 1 calc R U . . .
C26 C 0.73899(19) 0.92366(18) 0.90803(12) 0.0299(5) Uani 1 1 d . . . . .
H26A H 0.779822 0.862483 0.895484 0.045 Uiso 1 1 calc R U . . .
H26B H 0.722866 0.922279 0.962775 0.045 Uiso 1 1 calc R U . . .
H26C H 0.799000 1.005056 0.898660 0.045 Uiso 1 1 calc R U . . .
C27 C 0.03545(17) 0.28437(16) 0.68889(10) 0.0199(4) Uani 1 1 d . . . . .
H27 H 0.039871 0.329818 0.736568 0.024 Uiso 1 1 calc R U . . .
C28 C -0.04563(18) 0.16288(16) 0.67842(11) 0.0243(4) Uani 1 1 d . . . . .
H28 H -0.093979 0.125880 0.719388 0.029 Uiso 1 1 calc R U . . .
C29 C -0.05747(18) 0.09410(16) 0.60894(11) 0.0226(4) Uani 1 1 d . . . . .
H29 H -0.112036 0.010201 0.602257 0.027 Uiso 1 1 calc R U . . .
C30 C 0.01186(18) 0.15042(16) 0.54980(11) 0.0215(4) Uani 1 1 d . . . . .
H30 H 0.002838 0.105199 0.501387 0.026 Uiso 1 1 calc R U . . .
C31 C 0.09476(17) 0.27236(15) 0.55990(10) 0.0189(4) Uani 1 1 d . . . . .
H31 H 0.140936 0.309034 0.518117 0.023 Uiso 1 1 calc R U . . .
C32 C 0.11156(16) 0.34241(14) 0.63076(9) 0.0142(3) Uani 1 1 d . . . . .
C33 C 0.26718(17) 0.51373(15) 0.57937(10) 0.0178(4) Uani 1 1 d . . . . .
H33A H 0.200087 0.511129 0.535639 0.021 Uiso 1 1 calc R U . . .
H33B H 0.321982 0.465926 0.562324 0.021 Uiso 1 1 calc R U . . .
C34 C 0.52472(16) 0.68337(15) 0.56099(10) 0.0169(4) Uani 1 1 d . . . . .
H34 H 0.494666 0.644134 0.506918 0.020 Uiso 1 1 calc R U . . .
C35 C 0.61807(17) 0.81463(16) 0.55566(11) 0.0230(4) Uani 1 1 d . . . . .
H35A H 0.696211 0.813058 0.530966 0.035 Uiso 1 1 calc R U . . .
H35B H 0.646709 0.856044 0.607958 0.035 Uiso 1 1 calc R U . . .
H35C H 0.571030 0.858785 0.524627 0.035 Uiso 1 1 calc R U . . .
C36 C 0.59872(18) 0.61004(17) 0.60392(11) 0.0226(4) Uani 1 1 d . . . . .
H36A H 0.537277 0.526881 0.607840 0.034 Uiso 1 1 calc R U . . .
H36B H 0.634189 0.649702 0.656142 0.034 Uiso 1 1 calc R U . . .
H36C H 0.672282 0.606401 0.575366 0.034 Uiso 1 1 calc R U . . .
C37 C 0.28610(17) 0.75938(16) 0.55118(10) 0.0184(4) Uani 1 1 d . . . . .
H37 H 0.190528 0.723931 0.560689 0.022 Uiso 1 1 calc R U . . .
C38 C 0.33096(19) 0.89500(16) 0.57986(11) 0.0246(4) Uani 1 1 d . . . . .
H38A H 0.423471 0.935739 0.569924 0.037 Uiso 1 1 calc R U . . .
H38B H 0.324434 0.902552 0.635740 0.037 Uiso 1 1 calc R U . . .
H38C H 0.273657 0.933469 0.552263 0.037 Uiso 1 1 calc R U . . .
C39 C 0.28708(19) 0.74166(18) 0.46317(10) 0.0248(4) Uani 1 1 d . . . . .
H39A H 0.224565 0.775654 0.436525 0.037 Uiso 1 1 calc R U . . .
H39B H 0.260312 0.654143 0.447235 0.037 Uiso 1 1 calc R U . . .
H39C H 0.376987 0.783869 0.449457 0.037 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'
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
N1 Sc1 N3 105.01(5) . . ?
N1 Sc1 N2 110.17(6) . . ?
N3 Sc1 N2 108.28(5) . . ?
N1 Sc1 P1 64.40(4) . . ?
N3 Sc1 P1 101.56(4) . . ?
N2 Sc1 P1 149.91(4) . . ?
N1 Sc1 P3 152.86(4) . . ?
N3 Sc1 P3 63.81(4) . . ?
N2 Sc1 P3 96.95(4) . . ?
P1 Sc1 P3 92.595(19) . . ?
N1 Sc1 P2 91.18(4) . . ?
N3 Sc1 P2 163.67(4) . . ?
N2 Sc1 P2 62.96(4) . . ?
P1 Sc1 P2 87.15(2) . . ?
P3 Sc1 P2 102.38(2) . . ?
C2 C1 C6 121.64(15) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C8 P1 C11 107.88(8) . . ?
C8 P1 C7 101.50(8) . . ?
C11 P1 C7 102.76(8) . . ?
C8 P1 Sc1 126.50(6) . . ?
C11 P1 Sc1 124.80(6) . . ?
C7 P1 Sc1 77.12(5) . . ?
C6 N1 C7 115.80(13) . . ?
C6 N1 Sc1 131.86(11) . . ?
C7 N1 Sc1 112.06(10) . . ?
C20 P2 C24 105.02(8) . . ?
C20 P2 C21 101.33(8) . . ?
C24 P2 C21 103.90(8) . . ?
C20 P2 Sc1 76.04(6) . . ?
C24 P2 Sc1 130.71(6) . . ?
C21 P2 Sc1 124.55(6) . . ?
C1 C2 C3 120.70(16) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C19 N2 C20 114.48(14) . . ?
C19 N2 Sc1 132.28(11) . . ?
C20 N2 Sc1 113.17(10) . . ?
C32 N3 C33 113.75(13) . . ?
C32 N3 Sc1 133.47(11) . . ?
C33 N3 Sc1 111.09(10) . . ?
C33 P3 C37 101.34(8) . . ?
C33 P3 C34 100.85(8) . . ?
C37 P3 C34 106.47(8) . . ?
C33 P3 Sc1 74.99(5) . . ?
C37 P3 Sc1 124.28(6) . . ?
C34 P3 Sc1 129.07(6) . . ?
C4 C3 C2 118.49(16) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C8 C10 111.05(15) . . ?
C9 C8 P1 112.65(12) . . ?
C10 C8 P1 108.27(12) . . ?
C9 C8 H8 108.3 . . ?
C10 C8 H8 108.3 . . ?
P1 C8 H8 108.3 . . ?
N1 C7 P1 106.42(11) . . ?
N1 C7 H7A 110.4 . . ?
P1 C7 H7A 110.4 . . ?
N1 C7 H7B 110.4 . . ?
P1 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
N1 C6 C1 118.86(14) . . ?
N1 C6 C5 124.21(15) . . ?
C1 C6 C5 116.89(15) . . ?
C4 C5 C6 120.65(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C3 C4 C5 121.60(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.78(15) . . ?
C12 C11 P1 112.94(12) . . ?
C13 C11 P1 114.01(12) . . ?
C12 C11 H11 105.8 . . ?
C13 C11 H11 105.8 . . ?
P1 C11 H11 105.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.77(17) . . ?
C15 C14 H14 119.1 . . ?
C19 C14 H14 119.1 . . ?
C14 C15 C16 120.70(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.62(17) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.37(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N2 C19 C18 124.24(15) . . ?
N2 C19 C14 119.18(15) . . ?
C18 C19 C14 116.58(15) . . ?
C17 C18 C19 120.96(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C20 P2 106.95(11) . . ?
N2 C20 H20A 110.3 . . ?
P2 C20 H20A 110.3 . . ?
N2 C20 H20B 110.3 . . ?
P2 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C23 C21 C22 110.12(15) . . ?
C23 C21 P2 110.76(12) . . ?
C22 C21 P2 112.99(13) . . ?
C23 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
P2 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.83(15) . . ?
C25 C24 P2 109.94(12) . . ?
C26 C24 P2 114.67(13) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
P2 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.66(16) . . ?
C28 C27 H27 119.2 . . ?
C32 C27 H27 119.2 . . ?
C27 C28 C29 120.98(17) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 118.45(16) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 121.07(16) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 121.31(16) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
N3 C32 C27 119.57(14) . . ?
N3 C32 C31 123.97(15) . . ?
C27 C32 C31 116.42(15) . . ?
N3 C33 P3 107.93(11) . . ?
N3 C33 H33A 110.1 . . ?
P3 C33 H33A 110.1 . . ?
N3 C33 H33B 110.1 . . ?
P3 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C36 C34 C35 110.44(15) . . ?
C36 C34 P3 109.07(12) . . ?
C35 C34 P3 113.56(12) . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
P3 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.83(15) . . ?
C38 C37 P3 112.60(12) . . ?
C39 C37 P3 114.49(12) . . ?
C38 C37 H37 105.7 . . ?
C39 C37 H37 105.7 . . ?
P3 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 N1 2.1063(14) . ?
Sc1 N3 2.1064(14) . ?
Sc1 N2 2.1165(15) . ?
Sc1 P1 2.7807(7) . ?
Sc1 P3 2.8465(6) . ?
Sc1 P2 2.8674(7) . ?
C1 C2 1.378(2) . ?
C1 C6 1.409(2) . ?
C1 H1 0.9500 . ?
P1 C8 1.8493(18) . ?
P1 C11 1.8513(17) . ?
P1 C7 1.8560(18) . ?
N1 C6 1.383(2) . ?
N1 C7 1.460(2) . ?
P2 C20 1.8528(17) . ?
P2 C24 1.8551(18) . ?
P2 C21 1.8612(18) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
N2 C19 1.396(2) . ?
N2 C20 1.470(2) . ?
N3 C32 1.396(2) . ?
N3 C33 1.465(2) . ?
P3 C33 1.8522(17) . ?
P3 C37 1.8533(18) . ?
P3 C34 1.8565(17) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C9 C8 1.528(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C10 1.536(2) . ?
C8 H8 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.413(2) . ?
C5 C4 1.385(2) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(2) . ?
C11 C13 1.533(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.383(2) . ?
C14 C19 1.411(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C19 C18 1.410(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.525(2) . ?
C21 C22 1.528(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.529(3) . ?
C24 C26 1.532(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.382(2) . ?
C27 C32 1.406(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.524(3) . ?
C34 C35 1.531(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(2) . ?
C37 C39 1.532(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C11 P1 C8 C9 59.58(14) . . . . ?
C7 P1 C8 C9 167.19(12) . . . . ?
Sc1 P1 C8 C9 -110.43(11) . . . . ?
C11 P1 C8 C10 -177.22(12) . . . . ?
C7 P1 C8 C10 -69.62(13) . . . . ?
Sc1 P1 C8 C10 12.77(15) . . . . ?
C6 N1 C7 P1 -175.23(11) . . . . ?
Sc1 N1 C7 P1 -0.57(13) . . . . ?
C8 P1 C7 N1 125.59(12) . . . . ?
C11 P1 C7 N1 -122.86(12) . . . . ?
Sc1 P1 C7 N1 0.41(10) . . . . ?
C7 N1 C6 C1 -179.41(15) . . . . ?
Sc1 N1 C6 C1 7.2(2) . . . . ?
C7 N1 C6 C5 3.0(2) . . . . ?
Sc1 N1 C6 C5 -170.39(12) . . . . ?
C2 C1 C6 N1 -176.20(15) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
N1 C6 C5 C4 175.72(15) . . . . ?
C1 C6 C5 C4 -1.9(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C8 P1 C11 C12 -92.29(14) . . . . ?
C7 P1 C11 C12 160.99(13) . . . . ?
Sc1 P1 C11 C12 77.94(14) . . . . ?
C8 P1 C11 C13 36.73(15) . . . . ?
C7 P1 C11 C13 -69.99(15) . . . . ?
Sc1 P1 C11 C13 -153.04(11) . . . . ?
C19 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C20 N2 C19 C18 -2.5(2) . . . . ?
Sc1 N2 C19 C18 174.21(12) . . . . ?
C20 N2 C19 C14 176.87(15) . . . . ?
Sc1 N2 C19 C14 -6.4(2) . . . . ?
C15 C14 C19 N2 -179.54(16) . . . . ?
C15 C14 C19 C18 -0.1(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
N2 C19 C18 C17 179.09(16) . . . . ?
C14 C19 C18 C17 -0.3(2) . . . . ?
C19 N2 C20 P2 -172.55(11) . . . . ?
Sc1 N2 C20 P2 10.11(13) . . . . ?
C24 P2 C20 N2 -136.04(11) . . . . ?
C21 P2 C20 N2 116.06(12) . . . . ?
Sc1 P2 C20 N2 -7.05(9) . . . . ?
C20 P2 C21 C23 -70.16(15) . . . . ?
C24 P2 C21 C23 -178.94(13) . . . . ?
Sc1 P2 C21 C23 10.58(16) . . . . ?
C20 P2 C21 C22 165.75(13) . . . . ?
C24 P2 C21 C22 56.97(15) . . . . ?
Sc1 P2 C21 C22 -113.51(12) . . . . ?
C20 P2 C24 C25 66.14(14) . . . . ?
C21 P2 C24 C25 172.15(13) . . . . ?
Sc1 P2 C24 C25 -18.20(16) . . . . ?
C20 P2 C24 C26 -59.52(15) . . . . ?
C21 P2 C24 C26 46.49(15) . . . . ?
Sc1 P2 C24 C26 -143.86(11) . . . . ?
C32 C27 C28 C29 -1.6(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C33 N3 C32 C27 -176.32(15) . . . . ?
Sc1 N3 C32 C27 20.2(2) . . . . ?
C33 N3 C32 C31 5.9(2) . . . . ?
Sc1 N3 C32 C31 -157.58(14) . . . . ?
C28 C27 C32 N3 -174.32(17) . . . . ?
C28 C27 C32 C31 3.6(3) . . . . ?
C30 C31 C32 N3 174.83(16) . . . . ?
C30 C31 C32 C27 -3.0(3) . . . . ?
C32 N3 C33 P3 176.94(11) . . . . ?
Sc1 N3 C33 P3 -15.81(14) . . . . ?
C37 P3 C33 N3 -111.52(12) . . . . ?
C34 P3 C33 N3 139.04(12) . . . . ?
Sc1 P3 C33 N3 11.23(10) . . . . ?
C33 P3 C34 C36 -72.19(13) . . . . ?
C37 P3 C34 C36 -177.59(12) . . . . ?
Sc1 P3 C34 C36 7.20(15) . . . . ?
C33 P3 C34 C35 164.18(13) . . . . ?
C37 P3 C34 C35 58.78(15) . . . . ?
Sc1 P3 C34 C35 -116.43(12) . . . . ?
C33 P3 C37 C38 164.65(12) . . . . ?
C34 P3 C37 C38 -90.31(13) . . . . ?
Sc1 P3 C37 C38 85.19(13) . . . . ?
C33 P3 C37 C39 -66.13(14) . . . . ?
C34 P3 C37 C39 38.91(15) . . . . ?
Sc1 P3 C37 C39 -145.59(11) . . . . ?
