#------------------------------------------------------------------------------
#$Date: 2023-07-22 01:54:45 +0300 (Sat, 22 Jul 2023) $
#$Revision: 285313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713554.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_7713554
loop_
_publ_author_name
'You, Fen'
'Wang, Jixing'
'Liu, Hui'
'Kang, Xiaohui'
'Shi, Xiaochao'
_publ_section_title
;
 Phosphine-functionalized amidinate ligated rare-earth metal complexes for
 highly 3,4-selective living polymerization of 1,3-conjugated dienes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04167g
_journal_year                    2023
_chemical_formula_sum            'C74 H84 B N3 O2 P Sc'
_chemical_formula_weight         1134.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fy8m9
_audit_update_record
;
2023-05-12 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8049(4)
_cell_length_b                   37.9296(13)
_cell_length_c                   13.9080(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.29
_cell_volume                     6524.0(4)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_radiation_monochromator  'Helios MX Multilayer Optic'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            172024
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.862
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         22220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                15215
_reflns_number_total             22220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04167g2.cif
_cod_data_source_block           230322b
_cod_database_code               7713554
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc1 0.08324(9) 0.54160(3) 0.77850(9) 0.0248(3) Uani d . . . 1 . .
Sc Sc2 0.56430(9) 0.30146(3) 0.72229(9) 0.0233(3) Uani d . . . 1 . .
P P1 -0.05623(13) 0.47116(5) 0.35321(14) 0.0332(5) Uani d . . . 1 . .
P P2 0.42250(13) 0.36960(4) 0.29877(13) 0.0269(4) Uani d . . . 1 . .
O O1 0.1362(3) 0.56055(12) 0.9433(3) 0.0350(11) Uani d . . . 1 . .
O O2 0.1642(3) 0.58922(11) 0.7516(3) 0.0354(11) Uani d . . . 1 . .
O O3 0.6085(3) 0.28829(12) 0.8898(3) 0.0344(11) Uani d . . . 1 . .
O O4 0.6463(3) 0.25213(11) 0.7077(3) 0.0307(11) Uani d . . . 1 . .
N N1 -0.0870(4) 0.57257(14) 0.6832(4) 0.0341(14) Uani d . . . 1 . .
N N2 0.2193(4) 0.50573(13) 0.8191(4) 0.0249(12) Uani d . . . 1 . .
N N3 0.1053(4) 0.51825(13) 0.6490(4) 0.0262(12) Uani d . . . 1 . .
N N4 0.4012(4) 0.26611(13) 0.6484(4) 0.0274(13) Uani d . . . 1 . .
N N5 0.6947(4) 0.33979(13) 0.7680(4) 0.0239(12) Uani d . . . 1 . .
N N6 0.5957(4) 0.32375(13) 0.5975(4) 0.0230(12) Uani d . . . 1 . .
C C1 -0.0458(5) 0.50426(19) 0.7687(6) 0.0379(18) Uani d . . . 1 . .
H H1A -0.086496 0.494573 0.695446 0.046000 Uiso calc U . R 1 . .
H H1B -0.016019 0.484652 0.820658 0.046000 Uiso calc U . R 1 . .
C C2 -0.1123(5) 0.5280(2) 0.7974(5) 0.0386(18) Uani d . . . 1 . .
C C3 -0.1458(6) 0.5185(3) 0.8752(6) 0.058(2) Uani d . . . 1 . .
H H3 -0.128887 0.495778 0.907340 0.070000 Uiso calc U . R 1 . .
C C4 -0.2034(6) 0.5421(3) 0.9051(7) 0.078(3) Uani d . . . 1 . .
H H4 -0.223128 0.535899 0.960190 0.094000 Uiso calc U . R 1 . .
C C5 -0.2331(6) 0.5750(3) 0.8561(7) 0.068(3) Uani d . . . 1 . .
H H5 -0.276577 0.590317 0.874603 0.082000 Uiso calc U . R 1 . .
C C6 -0.1996(5) 0.5852(2) 0.7808(6) 0.050(2) Uani d . . . 1 . .
H H6 -0.219331 0.607577 0.746964 0.060000 Uiso calc U . R 1 . .
C C7 -0.1354(5) 0.5619(2) 0.7551(5) 0.0355(17) Uani d . . . 1 . .
C C8 -0.0733(6) 0.61125(18) 0.6794(7) 0.050(2) Uani d . . . 1 . .
H H8A -0.144442 0.622586 0.646223 0.075000 Uiso calc U . R 1 . .
H H8B -0.034198 0.616446 0.636970 0.075000 Uiso calc U . R 1 . .
H H8C -0.032062 0.620282 0.752485 0.075000 Uiso calc U . R 1 . .
C C9 -0.1548(5) 0.5599(2) 0.5718(5) 0.0414(18) Uani d . . . 1 . .
H H9A -0.224135 0.572403 0.541591 0.062000 Uiso calc U . R 1 . .
H H9B -0.167527 0.534537 0.573083 0.062000 Uiso calc U . R 1 . .
H H9C -0.117262 0.564465 0.527569 0.062000 Uiso calc U . R 1 . .
C C10 0.1920(5) 0.50030(16) 0.7165(5) 0.0245(15) Uani d . . . 1 . .
C C11 0.2506(5) 0.47602(15) 0.6748(5) 0.0253(14) Uani d . . . 1 . .
C C12 0.3114(5) 0.48994(19) 0.6255(5) 0.0402(18) Uani d . . . 1 . .
H H12 0.319475 0.514756 0.623194 0.048000 Uiso calc U . R 1 . .
C C13 0.3596(6) 0.4681(2) 0.5806(6) 0.049(2) Uani d . . . 1 . .
H H13 0.402635 0.477754 0.549506 0.059000 Uiso calc U . R 1 . .
C C14 0.3451(6) 0.4322(2) 0.5810(6) 0.055(2) Uani d . . . 1 . .
H H14 0.377582 0.417016 0.549339 0.066000 Uiso calc U . R 1 . .
C C15 0.2834(6) 0.4182(2) 0.6272(6) 0.051(2) Uani d . . . 1 . .
H H15 0.272381 0.393456 0.625861 0.061000 Uiso calc U . R 1 . .
C C16 0.2376(5) 0.44002(17) 0.6755(5) 0.0346(16) Uani d . . . 1 . .
H H16 0.197165 0.430177 0.709183 0.042000 Uiso calc U . R 1 . .
C C17 0.3123(5) 0.48852(17) 0.9029(5) 0.0311(16) Uani d . . . 1 . .
C C18 0.4138(5) 0.50430(18) 0.9405(5) 0.0368(17) Uani d . . . 1 . .
C C19 0.5006(6) 0.4887(2) 1.0270(6) 0.051(2) Uani d . . . 1 . .
H H19 0.570457 0.498948 1.052879 0.062000 Uiso calc U . R 1 . .
C C20 0.4865(7) 0.4588(2) 1.0752(6) 0.053(2) Uani d . . . 1 . .
H H20 0.546301 0.448574 1.134085 0.064000 Uiso calc U . R 1 . .
C C21 0.3860(7) 0.4437(2) 1.0383(6) 0.050(2) Uani d . . . 1 . .
H H21 0.376795 0.423192 1.072349 0.060000 Uiso calc U . R 1 . .
C C22 0.2964(6) 0.45831(18) 0.9506(5) 0.0384(18) Uani d . . . 1 . .
C C23 0.4362(6) 0.5368(2) 0.8926(6) 0.053(2) Uani d . . . 1 . .
H H23 0.366261 0.544760 0.832947 0.063000 Uiso calc U . R 1 . .
C C24 0.5160(6) 0.5298(3) 0.8445(7) 0.076(3) Uani d . . . 1 . .
H H24A 0.535107 0.552182 0.822028 0.114000 Uiso calc U . R 1 . .
H H24B 0.482016 0.514179 0.782177 0.114000 Uiso calc U . R 1 . .
H H24C 0.581527 0.518602 0.898624 0.114000 Uiso calc U . R 1 . .
C C25 0.4806(7) 0.5672(2) 0.9724(8) 0.089(3) Uani d . . . 1 . .
H H25A 0.495331 0.587436 0.937155 0.133000 Uiso calc U . R 1 . .
H H25B 0.547636 0.559767 1.033592 0.133000 Uiso calc U . R 1 . .
H H25C 0.427229 0.573875 0.997701 0.133000 Uiso calc U . R 1 . .
C C26 0.1868(6) 0.44174(17) 0.9174(6) 0.0398(18) Uani d . . . 1 . .
H H26 0.137979 0.451031 0.844465 0.048000 Uiso calc U . R 1 . .
C C27 0.1855(8) 0.4012(2) 0.9093(8) 0.081(3) Uani d . . . 1 . .
H H27A 0.111643 0.392613 0.886393 0.122000 Uiso calc U . R 1 . .
H H27B 0.233025 0.391213 0.979620 0.122000 Uiso calc U . R 1 . .
H H27C 0.211153 0.394103 0.856838 0.122000 Uiso calc U . R 1 . .
C C28 0.1381(6) 0.4529(2) 0.9938(6) 0.060(2) Uani d . . . 1 . .
H H28A 0.071621 0.439581 0.976391 0.090000 Uiso calc U . R 1 . .
H H28B 0.121613 0.478198 0.985283 0.090000 Uiso calc U . R 1 . .
H H28C 0.190336 0.448100 1.068206 0.090000 Uiso calc U . R 1 . .
C C29 0.0581(5) 0.51248(18) 0.5321(5) 0.0307(16) Uani d . . . 1 . .
H H29A 0.117219 0.508389 0.511476 0.037000 Uiso calc U . R 1 . .
H H29B 0.018990 0.534030 0.494807 0.037000 Uiso calc U . R 1 . .
C C30 -0.0201(5) 0.48105(18) 0.4946(5) 0.0301(16) Uani d . . . 1 . .
H H30A -0.086161 0.486710 0.502549 0.036000 Uiso calc U . R 1 . .
H H30B 0.014491 0.460181 0.539553 0.036000 Uiso calc U . R 1 . .
C C31 -0.1333(5) 0.51087(18) 0.2898(5) 0.0324(16) Uani d . . . 1 . .
C C32 -0.2196(6) 0.5236(2) 0.3055(6) 0.047(2) Uani d . . . 1 . .
H H32 -0.244102 0.510293 0.348305 0.056000 Uiso calc U . R 1 . .
C C33 -0.2710(6) 0.5550(2) 0.2612(6) 0.052(2) Uani d . . . 1 . .
H H33 -0.329635 0.563077 0.273485 0.062000 Uiso calc U . R 1 . .
C C34 -0.2359(6) 0.5743(2) 0.1989(6) 0.052(2) Uani d . . . 1 . .
H H34 -0.270817 0.595763 0.167266 0.063000 Uiso calc U . R 1 . .
C C35 -0.1494(7) 0.5623(2) 0.1824(6) 0.061(2) Uani d . . . 1 . .
H H35 -0.124748 0.575807 0.140097 0.073000 Uiso calc U . R 1 . .
C C36 -0.1003(6) 0.5316(2) 0.2263(6) 0.049(2) Uani d . . . 1 . .
H H36 -0.041513 0.523845 0.213807 0.059000 Uiso calc U . R 1 . .
C C37 -0.1626(5) 0.43844(17) 0.3205(5) 0.0298(15) Uani d . . . 1 . .
C C38 -0.2271(6) 0.43270(19) 0.3735(6) 0.0432(19) Uani d . . . 1 . .
H H38 -0.216135 0.446889 0.433789 0.052000 Uiso calc U . R 1 . .
C C39 -0.3051(6) 0.4073(2) 0.3408(6) 0.048(2) Uani d . . . 1 . .
H H39 -0.348978 0.404653 0.377031 0.057000 Uiso calc U . R 1 . .
C C40 -0.3212(6) 0.38550(19) 0.2568(6) 0.0453(19) Uani d . . . 1 . .
H H40 -0.374295 0.367431 0.235860 0.054000 Uiso calc U . R 1 . .
C C41 -0.2593(7) 0.3902(2) 0.2034(6) 0.057(2) Uani d . . . 1 . .
H H41 -0.270414 0.375583 0.143910 0.069000 Uiso calc U . R 1 . .
C C42 -0.1816(6) 0.4159(2) 0.2354(6) 0.049(2) Uani d . . . 1 . .
H H42 -0.138891 0.418408 0.197847 0.059000 Uiso calc U . R 1 . .
C C43 0.2336(7) 0.5505(2) 1.0375(6) 0.063(2) Uani d . . . 1 . .
H H43A 0.291475 0.568040 1.052073 0.076000 Uiso calc U . R 1 . .
H H43B 0.259427 0.527190 1.026272 0.076000 Uiso calc U . R 1 . .
C C44 0.2058(8) 0.5489(2) 1.1275(6) 0.066(3) Uani d . . . 1 . .
H H44A 0.265471 0.558327 1.193633 0.079000 Uiso calc U . R 1 . .
H H44B 0.191269 0.524237 1.140970 0.079000 Uiso calc U . R 1 . .
C C45 0.1075(7) 0.5708(4) 1.0948(7) 0.101(4) Uani d . . . 1 . .
H H45A 0.046489 0.556419 1.092307 0.121000 Uiso calc U . R 1 . .
H H45B 0.120653 0.590426 1.145954 0.121000 Uiso calc U . R 1 . .
C C46 0.0834(6) 0.5844(3) 0.9870(6) 0.062(2) Uani d . . . 1 . .
H H46A 0.004348 0.584780 0.940812 0.074000 Uiso calc U . R 1 . .
H H46B 0.111807 0.608639 0.992015 0.074000 Uiso calc U . R 1 . .
C C47 0.2222(7) 0.6173(2) 0.8284(6) 0.052(2) Uani d . . . 1 . .
H H47A 0.265884 0.607216 0.900566 0.063000 Uiso calc U . R 1 . .
H H47B 0.170386 0.634420 0.833100 0.063000 Uiso calc U . R 1 . .
C C48 0.2935(8) 0.6350(3) 0.7885(7) 0.0799(18) Uani d . . . 1 . .
H H48A 0.288352 0.660955 0.791207 0.096000 Uiso calc U . R 1 . .
H H48B 0.369887 0.627751 0.830421 0.096000 Uiso calc U . R 1 . .
C C50 0.1758(8) 0.5958(3) 0.6535(7) 0.0799(18) Uani d . . . 1 . .
H H50A 0.201818 0.574378 0.631453 0.096000 Uiso calc U . R 1 . .
H H50B 0.105865 0.603012 0.594129 0.096000 Uiso calc U . R 1 . .
C C51 0.0012(5) 0.71746(16) 0.5223(5) 0.0283(15) Uani d . . . 1 . .
C C52 -0.0582(5) 0.68724(19) 0.5164(6) 0.0423(18) Uani d . . . 1 . .
H H52 -0.066446 0.680480 0.578182 0.051000 Uiso calc U . R 1 . .
C C53 -0.1059(6) 0.66657(19) 0.4258(6) 0.050(2) Uani d . . . 1 . .
H H53 -0.145535 0.646274 0.427173 0.060000 Uiso calc U . R 1 . .
C C54 -0.0975(6) 0.6745(2) 0.3337(7) 0.052(2) Uani d . . . 1 . .
H H54 -0.130371 0.660224 0.271363 0.063000 Uiso calc U . R 1 . .
C C55 -0.0392(6) 0.7042(2) 0.3355(6) 0.044(2) Uani d . . . 1 . .
H H55 -0.030192 0.710257 0.273597 0.053000 Uiso calc U . R 1 . .
C C56 0.0064(5) 0.72533(19) 0.4253(6) 0.0369(17) Uani d . . . 1 . .
H H56 0.042971 0.746147 0.421925 0.044000 Uiso calc U . R 1 . .
C C57 0.0064(5) 0.78109(17) 0.6143(5) 0.0287(15) Uani d . . . 1 . .
C C58 -0.0668(5) 0.79518(17) 0.5183(5) 0.0349(17) Uani d . . . 1 . .
H H58 -0.088950 0.781325 0.455173 0.042000 Uiso calc U . R 1 . .
C C59 -0.1100(5) 0.82902(19) 0.5096(6) 0.0409(19) Uani d . . . 1 . .
H H59 -0.160272 0.837653 0.441525 0.049000 Uiso calc U . R 1 . .
C C60 -0.0800(6) 0.84988(18) 0.5993(6) 0.0392(18) Uani d . . . 1 . .
H H60 -0.107998 0.873081 0.593445 0.047000 Uiso calc U . R 1 . .
C C61 -0.0092(6) 0.83669(19) 0.6967(6) 0.047(2) Uani d . . . 1 . .
H H61 0.011873 0.850740 0.759357 0.056000 Uiso calc U . R 1 . .
C C62 0.0322(6) 0.80268(19) 0.7048(6) 0.0410(17) Uani d . . . 1 . .
H H62 0.079411 0.793787 0.773711 0.049000 Uiso calc U . R 1 . .
C C63 0.1895(5) 0.74800(19) 0.6403(5) 0.0334(16) Uani d . . . 1 . .
C C64 0.2481(5) 0.7795(2) 0.6699(5) 0.0386(18) Uani d . . . 1 . .
H H64 0.213049 0.800191 0.677344 0.046000 Uiso calc U . R 1 . .
C C65 0.3567(5) 0.7818(2) 0.6890(5) 0.0378(17) Uani d . . . 1 . .
H H65 0.394521 0.803497 0.710262 0.045000 Uiso calc U . R 1 . .
C C66 0.4076(6) 0.7524(2) 0.6769(5) 0.046(2) Uani d . . . 1 . .
H H66 0.481405 0.753710 0.690914 0.055000 Uiso calc U . R 1 . .
C C67 0.3538(6) 0.7215(2) 0.6450(6) 0.049(2) Uani d . . . 1 . .
H H67 0.388945 0.701454 0.634244 0.058000 Uiso calc U . R 1 . .
C C68 0.2462(5) 0.7191(2) 0.6280(6) 0.0438(19) Uani d . . . 1 . .
H H68 0.210287 0.697082 0.607334 0.053000 Uiso calc U . R 1 . .
C C69 0.0692(5) 0.72352(17) 0.7341(5) 0.0339(16) Uani d . . . 1 . .
C C70 0.1661(6) 0.71480(18) 0.8252(5) 0.0407(18) Uani d . . . 1 . .
H H70 0.232969 0.719909 0.824174 0.049000 Uiso calc U . R 1 . .
C C71 0.1678(8) 0.6992(2) 0.9156(6) 0.061(3) Uani d . . . 1 . .
H H71 0.235227 0.694538 0.975544 0.073000 Uiso calc U . R 1 . .
C C72 0.0744(9) 0.6903(2) 0.9204(7) 0.060(2) Uani d . . . 1 . .
H H72 0.076078 0.678461 0.981340 0.072000 Uiso calc U . R 1 . .
C C73 -0.0245(8) 0.6990(2) 0.8330(7) 0.057(2) Uani d . . . 1 . .
H H73 -0.090789 0.693591 0.834908 0.068000 Uiso calc U . R 1 . .
C C74 -0.0245(6) 0.71548(18) 0.7444(6) 0.0416(18) Uani d . . . 1 . .
H H74 -0.092260 0.721695 0.687062 0.050000 Uiso calc U . R 1 . .
C C75 0.4303(5) 0.33711(17) 0.7030(5) 0.0317(16) Uani d . . . 1 . .
H H75A 0.457843 0.358053 0.749862 0.038000 Uiso calc U . R 1 . .
H H75B 0.390491 0.345040 0.627625 0.038000 Uiso calc U . R 1 . .
C C76 0.3593(5) 0.31562(16) 0.7350(5) 0.0266(15) Uani d . . . 1 . .
C C77 0.3121(5) 0.3288(2) 0.7985(5) 0.0384(17) Uani d . . . 1 . .
H H77 0.324644 0.352644 0.821413 0.046000 Uiso calc U . R 1 . .
C C78 0.2486(5) 0.3083(2) 0.8283(6) 0.0445(19) Uani d . . . 1 . .
H H78 0.216831 0.318134 0.870476 0.053000 Uiso calc U . R 1 . .
C C79 0.2306(5) 0.2734(2) 0.7972(6) 0.0439(19) Uani d . . . 1 . .
H H79 0.186260 0.259089 0.817527 0.053000 Uiso calc U . R 1 . .
C C80 0.2778(5) 0.25932(19) 0.7361(5) 0.0357(17) Uani d . . . 1 . .
H H80 0.265148 0.235366 0.714044 0.043000 Uiso calc U . R 1 . .
C C81 0.3423(5) 0.27973(17) 0.7072(5) 0.0267(15) Uani d . . . 1 . .
C C82 0.4122(5) 0.22722(18) 0.6545(6) 0.0415(18) Uani d . . . 1 . .
H H82A 0.340265 0.216415 0.620102 0.062000 Uiso calc U . R 1 . .
H H82B 0.448741 0.219933 0.729943 0.062000 Uiso calc U . R 1 . .
H H82C 0.454742 0.219597 0.617651 0.062000 Uiso calc U . R 1 . .
C C83 0.3415(5) 0.2744(2) 0.5322(5) 0.0404(18) Uani d . . . 1 . .
H H83A 0.272057 0.262016 0.501617 0.061000 Uiso calc U . R 1 . .
H H83B 0.384342 0.266878 0.495506 0.061000 Uiso calc U . R 1 . .
H H83C 0.328845 0.299903 0.522925 0.061000 Uiso calc U . R 1 . .
C C84 0.6841(5) 0.34074(15) 0.6668(5) 0.0223(14) Uani d . . . 1 . .
C C85 0.7679(5) 0.35561(16) 0.6382(5) 0.0261(15) Uani d . . . 1 . .
C C86 0.8084(5) 0.33373(18) 0.5831(5) 0.0328(16) Uani d . . . 1 . .
H H86 0.778778 0.310877 0.560889 0.039000 Uiso calc U . R 1 . .
C C87 0.8913(5) 0.3453(2) 0.5612(5) 0.0412(18) Uani d . . . 1 . .
H H87 0.918010 0.330317 0.523788 0.049000 Uiso calc U . R 1 . .
C C88 0.9352(6) 0.3778(2) 0.5922(6) 0.056(2) Uani d . . . 1 . .
H H88 0.992310 0.385423 0.576713 0.067000 Uiso calc U . R 1 . .
C C89 0.8967(7) 0.3997(2) 0.6463(6) 0.057(2) Uani d . . . 1 . .
H H89 0.927330 0.422463 0.668236 0.069000 Uiso calc U . R 1 . .
C C90 0.8127(6) 0.38856(19) 0.6691(6) 0.0468(19) Uani d . . . 1 . .
H H90 0.786230 0.403858 0.706139 0.056000 Uiso calc U . R 1 . .
C C91 0.7768(5) 0.35806(16) 0.8545(5) 0.0263(15) Uani d . . . 1 . .
C C92 0.8794(5) 0.34309(17) 0.9150(5) 0.0283(15) Uani d . . . 1 . .
C C93 0.9562(5) 0.36166(19) 0.9999(5) 0.0357(17) Uani d . . . 1 . .
H H93 1.025472 0.351495 1.040732 0.043000 Uiso calc U . R 1 . .
C C94 0.9342(5) 0.39482(19) 1.0267(5) 0.0397(18) Uani d . . . 1 . .
H H94 0.988431 0.407516 1.084435 0.048000 Uiso calc U . R 1 . .
C C95 0.8327(5) 0.40934(19) 0.9688(5) 0.0374(17) Uani d . . . 1 . .
H H95 0.817252 0.431821 0.988872 0.045000 Uiso calc U . R 1 . .
C C96 0.7532(5) 0.39199(17) 0.8827(5) 0.0293(15) Uani d . . . 1 . .
C C97 0.6424(5) 0.40947(17) 0.8212(5) 0.0352(17) Uani d . . . 1 . .
H H97 0.595711 0.393043 0.762714 0.042000 Uiso calc U . R 1 . .
C C98 0.5869(6) 0.4163(2) 0.8921(7) 0.067(3) Uani d . . . 1 . .
H H98A 0.513623 0.425200 0.848205 0.101000 Uiso calc U . R 1 . .
H H98B 0.628145 0.433869 0.946785 0.101000 Uiso calc U . R 1 . .
H H98C 0.583009 0.394327 0.927228 0.101000 Uiso calc U . R 1 . .
C C99 0.6501(7) 0.4441(2) 0.7694(8) 0.079(3) Uani d . . . 1 . .
H H99A 0.579239 0.455692 0.737839 0.118000 Uiso calc U . R 1 . .
H H99B 0.672670 0.439349 0.713083 0.118000 Uiso calc U . R 1 . .
H H99C 0.703175 0.459512 0.823905 0.118000 Uiso calc U . R 1 . .
C C100 0.9056(5) 0.30618(18) 0.8913(5) 0.0363(17) Uani d . . . 1 . .
H H100 0.840926 0.297021 0.827595 0.044000 Uiso calc U . R 1 . .
C C101 1.0010(5) 0.3060(2) 0.8637(6) 0.049(2) Uani d . . . 1 . .
H H10A 1.010151 0.282258 0.841085 0.073000 Uiso calc U . R 1 . .
H H10B 1.066938 0.312902 0.927008 0.073000 Uiso calc U . R 1 . .
H H10C 0.987157 0.322696 0.805254 0.073000 Uiso calc U . R 1 . .
C C102 0.9265(5) 0.28161(19) 0.9878(5) 0.0428(18) Uani d . . . 1 . .
H H10D 0.942014 0.257702 0.971782 0.064000 Uiso calc U . R 1 . .
H H10E 0.862206 0.281163 1.000694 0.064000 Uiso calc U . R 1 . .
H H10F 0.988342 0.290444 1.051962 0.064000 Uiso calc U . R 1 . .
C C103 0.5518(5) 0.32918(16) 0.4814(5) 0.0255(14) Uani d . . . 1 . .
H H10G 0.511750 0.307843 0.443425 0.031000 Uiso calc U . R 1 . .
H H10H 0.611973 0.332919 0.462128 0.031000 Uiso calc U . R 1 . .
C C104 0.4768(5) 0.36071(16) 0.4457(5) 0.0280(15) Uani d . . . 1 . .
H H10I 0.516365 0.381778 0.486128 0.034000 Uiso calc U . R 1 . .
H H10J 0.415605 0.356524 0.463250 0.034000 Uiso calc U . R 1 . .
C C105 0.3745(5) 0.43947(17) 0.3039(5) 0.0359(17) Uani d . . . 1 . .
H H105 0.445905 0.442473 0.311518 0.043000 Uiso calc U . R 1 . .
C C106 0.3156(5) 0.46879(19) 0.3067(6) 0.0429(18) Uani d . . . 1 . .
H H106 0.346873 0.491627 0.317021 0.051000 Uiso calc U . R 1 . .
C C107 0.2122(5) 0.46468(19) 0.2946(5) 0.0394(18) Uani d . . . 1 . .
H H107 0.171758 0.484664 0.296910 0.047000 Uiso calc U . R 1 . .
C C108 0.1670(5) 0.43165(19) 0.2793(5) 0.0372(17) Uani d . . . 1 . .
H H108 0.095403 0.428892 0.271388 0.045000 Uiso calc U . R 1 . .
C C109 0.2248(5) 0.40233(17) 0.2752(5) 0.0299(15) Uani d . . . 1 . .
H H109 0.191706 0.379730 0.262024 0.036000 Uiso calc U . R 1 . .
C C110 0.3305(5) 0.40572(17) 0.2900(5) 0.0275(15) Uani d . . . 1 . .
C C111 0.3358(5) 0.33088(17) 0.2417(5) 0.0262(15) Uani d . . . 1 . .
C C112 0.2716(5) 0.31575(18) 0.2845(5) 0.0346(17) Uani d . . . 1 . .
H H112 0.268537 0.326167 0.345189 0.042000 Uiso calc U . R 1 . .
C C113 0.2117(5) 0.2854(2) 0.2387(7) 0.047(2) Uani d . . . 1 . .
H H113 0.167190 0.275435 0.267702 0.057000 Uiso calc U . R 1 . .
C C114 0.2169(7) 0.2702(2) 0.1527(7) 0.059(2) Uani d . . . 1 . .
H H114 0.176716 0.249311 0.122530 0.071000 Uiso calc U . R 1 . .
C C115 0.2791(6) 0.2844(2) 0.1095(6) 0.051(2) Uani d . . . 1 . .
H H115 0.282257 0.273556 0.049432 0.061000 Uiso calc U . R 1 . .
C C116 0.3388(5) 0.31545(19) 0.1539(5) 0.0403(18) Uani d . . . 1 . .
H H116 0.381117 0.325662 0.122801 0.048000 Uiso calc U . R 1 . .
C C117 0.6346(7) 0.3175(2) 0.9663(6) 0.064(3) Uani d . . . 1 . .
H H11A 0.713467 0.321973 1.000385 0.077000 Uiso calc U . R 1 . .
H H11B 0.597357 0.339239 0.928324 0.077000 Uiso calc U . R 1 . .
C C118 0.5999(9) 0.3085(3) 1.0481(7) 0.091(4) Uani d . . . 1 . .
H H11C 0.549232 0.326484 1.050782 0.109000 Uiso calc U . R 1 . .
H H11D 0.662918 0.307058 1.119591 0.109000 Uiso calc U . R 1 . .
C C119 0.5447(7) 0.2732(2) 1.0166(6) 0.057(2) Uani d . . . 1 . .
H H11E 0.566019 0.257828 1.080201 0.068000 Uiso calc U . R 1 . .
H H11F 0.465171 0.276079 0.982033 0.068000 Uiso calc U . R 1 . .
C C120 0.5813(7) 0.2583(2) 0.9407(6) 0.050(2) Uani d . . . 1 . .
H H12A 0.523207 0.243874 0.885790 0.059000 Uiso calc U . R 1 . .
H H12B 0.645477 0.243145 0.978954 0.059000 Uiso calc U . R 1 . .
C C121 0.7121(5) 0.22799(18) 0.7920(6) 0.0377(17) Uani d . . . 1 . .
H H12C 0.667203 0.208521 0.797728 0.045000 Uiso calc U . R 1 . .
H H12D 0.746189 0.240426 0.861790 0.045000 Uiso calc U . R 1 . .
C C122 0.7988(6) 0.2135(2) 0.7624(6) 0.051(2) Uani d . . . 1 . .
H H12E 0.872043 0.220255 0.816798 0.061000 Uiso calc U . R 1 . .
H H12F 0.794514 0.187519 0.756167 0.061000 Uiso calc U . R 1 . .
C C123 0.7730(5) 0.23056(19) 0.6541(6) 0.0417(18) Uani d . . . 1 . .
H H12G 0.818371 0.251677 0.663144 0.050000 Uiso calc U . R 1 . .
H H12H 0.784347 0.213713 0.605687 0.050000 Uiso calc U . R 1 . .
C C124 0.6539(5) 0.24055(18) 0.6106(5) 0.0350(16) Uani d . . . 1 . .
H H12I 0.634764 0.259842 0.557285 0.042000 Uiso calc U . R 1 . .
H H12J 0.606431 0.220043 0.577171 0.042000 Uiso calc U . R 1 . .
C C125 0.5324(5) 0.63226(18) 0.5368(5) 0.0357(17) Uani d . . . 1 . .
C C126 0.5158(6) 0.6297(2) 0.6295(6) 0.0428(19) Uani d . . . 1 . .
H H126 0.468616 0.611848 0.631850 0.051000 Uiso calc U . R 1 . .
C C127 0.5650(7) 0.6518(2) 0.7173(7) 0.061(2) Uani d . . . 1 . .
H H127 0.550964 0.649201 0.777916 0.073000 Uiso calc U . R 1 . .
C C128 0.6332(8) 0.6772(3) 0.7157(8) 0.072(3) Uani d . . . 1 . .
H H128 0.666142 0.692660 0.775416 0.086000 Uiso calc U . R 1 . .
C C129 0.6553(7) 0.6811(2) 0.6304(7) 0.064(3) Uani d . . . 1 . .
H H129 0.703663 0.698859 0.629930 0.077000 Uiso calc U . R 1 . .
C C130 0.6047(6) 0.65806(19) 0.5426(6) 0.046(2) Uani d . . . 1 . .
H H130 0.621515 0.660527 0.483716 0.055000 Uiso calc U . R 1 . .
C C131 0.4675(6) 0.62109(17) 0.3251(6) 0.0411(18) Uani d . . . 1 . .
C C132 0.3735(7) 0.6303(2) 0.2336(6) 0.054(2) Uani d . . . 1 . .
H H132 0.305264 0.627898 0.234120 0.065000 Uiso calc U . R 1 . .
C C133 0.3784(10) 0.6430(2) 0.1413(7) 0.074(3) Uani d . . . 1 . .
H H133 0.313189 0.648327 0.079522 0.088000 Uiso calc U . R 1 . .
C C134 0.4765(13) 0.6480(2) 0.1383(9) 0.089(4) Uani d . . . 1 . .
H H134 0.479050 0.657570 0.076270 0.106000 Uiso calc U . R 1 . .
C C135 0.5689(10) 0.6390(2) 0.2257(9) 0.077(3) Uani d . . . 1 . .
H H135 0.637040 0.642279 0.225406 0.092000 Uiso calc U . R 1 . .
C C136 0.5637(7) 0.62515(19) 0.3151(7) 0.055(2) Uani d . . . 1 . .
H H136 0.629354 0.617887 0.373458 0.066000 Uiso calc U . R 1 . .
C C137 0.5261(5) 0.56614(18) 0.4591(5) 0.0320(16) Uani d . . . 1 . .
C C138 0.5270(5) 0.54487(18) 0.3779(6) 0.0366(17) Uani d . . . 1 . .
H H138 0.496544 0.553828 0.306744 0.044000 Uiso calc U . R 1 . .
C C139 0.5705(6) 0.51115(18) 0.3965(7) 0.047(2) Uani d . . . 1 . .
H H139 0.569814 0.497686 0.338573 0.056000 Uiso calc U . R 1 . .
C C140 0.6150(5) 0.49700(19) 0.4989(7) 0.044(2) Uani d . . . 1 . .
H H140 0.644818 0.473915 0.511606 0.053000 Uiso calc U . R 1 . .
C C141 0.6155(6) 0.51665(19) 0.5816(7) 0.047(2) Uani d . . . 1 . .
H H141 0.645261 0.507331 0.652382 0.056000 Uiso calc U . R 1 . .
C C142 0.5713(5) 0.55081(19) 0.5607(6) 0.0432(19) Uani d . . . 1 . .
H H142 0.572288 0.564143 0.618958 0.052000 Uiso calc U . R 1 . .
C C143 0.3438(5) 0.60152(18) 0.4206(5) 0.0366(17) Uani d . . . 1 . .
C C144 0.2893(5) 0.56938(18) 0.4077(5) 0.0331(16) Uani d . . . 1 . .
H H144 0.326501 0.548009 0.411103 0.040000 Uiso calc U . R 1 . .
C C145 0.1828(5) 0.56801(19) 0.3903(5) 0.0377(17) Uani d . . . 1 . .
H H145 0.149022 0.545725 0.383814 0.045000 Uiso calc U . R 1 . .
C C146 0.1247(6) 0.5981(2) 0.3822(5) 0.0422(19) Uani d . . . 1 . .
H H146 0.050786 0.596875 0.367919 0.051000 Uiso calc U . R 1 . .
C C147 0.1752(5) 0.6300(2) 0.3951(6) 0.050(2) Uani d . . . 1 . .
H H147 0.136213 0.651134 0.390245 0.060000 Uiso calc U . R 1 . .
C C148 0.2833(5) 0.6318(2) 0.4151(6) 0.049(2) Uani d . . . 1 . .
H H148 0.317042 0.654270 0.425470 0.058000 Uiso calc U . R 1 . .
B B1 0.0649(6) 0.7424(2) 0.6276(6) 0.0324(19) Uani d . . . 1 . .
B B2 0.4681(6) 0.60544(19) 0.4351(6) 0.0293(18) Uani d . . . 1 . .
C C49 0.2504(8) 0.6225(3) 0.6795(7) 0.0799(18) Uani d . . . 1 . .
H H49A 0.216267 0.642661 0.630784 0.096000 Uiso calc U . R 1 . .
H H49B 0.311225 0.614260 0.665892 0.096000 Uiso calc U . R 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT04167G 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Sc1 N2 . . 62.18(19) ?
N3 Sc1 O1 . . 154.96(18) ?
N2 Sc1 O1 . . 94.87(18) ?
N3 Sc1 C1 . . 95.4(2) ?
N2 Sc1 C1 . . 101.1(2) ?
O1 Sc1 C1 . . 99.1(2) ?
N3 Sc1 O2 . . 85.72(18) ?
N2 Sc1 O2 . . 96.35(18) ?
O1 Sc1 O2 . . 87.19(16) ?
C1 Sc1 O2 . . 160.9(2) ?
N3 Sc1 N1 . . 101.83(19) ?
N2 Sc1 N1 . . 163.12(19) ?
O1 Sc1 N1 . . 101.78(18) ?
C1 Sc1 N1 . . 73.8(2) ?
O2 Sc1 N1 . . 87.26(17) ?
N3 Sc1 C10 . . 31.25(18) ?
N2 Sc1 C10 . . 30.93(18) ?
O1 Sc1 C10 . . 125.26(19) ?
C1 Sc1 C10 . . 99.3(2) ?
O2 Sc1 C10 . . 91.52(18) ?
N1 Sc1 C10 . . 132.8(2) ?
N3 Sc1 C2 . . 119.5(2) ?
N2 Sc1 C2 . . 126.9(2) ?
O1 Sc1 C2 . . 81.58(18) ?
C1 Sc1 C2 . . 30.1(2) ?
O2 Sc1 C2 . . 135.9(2) ?
N1 Sc1 C2 . . 54.24(19) ?
C10 Sc1 C2 . . 129.4(2) ?
N6 Sc2 N5 . . 62.22(19) ?
N6 Sc2 O3 . . 153.18(18) ?
N5 Sc2 O3 . . 92.21(18) ?
N6 Sc2 C75 . . 96.9(2) ?
N5 Sc2 C75 . . 99.6(2) ?
O3 Sc2 C75 . . 95.2(2) ?
N6 Sc2 O4 . . 87.95(17) ?
N5 Sc2 O4 . . 101.45(17) ?
O3 Sc2 O4 . . 89.58(16) ?
C75 Sc2 O4 . . 158.2(2) ?
N6 Sc2 N4 . . 111.07(18) ?
N5 Sc2 N4 . . 170.23(19) ?
O3 Sc2 N4 . . 95.28(17) ?
C75 Sc2 N4 . . 73.6(2) ?
O4 Sc2 N4 . . 84.89(16) ?
N6 Sc2 C84 . . 31.11(18) ?
N5 Sc2 C84 . . 31.43(17) ?
O3 Sc2 C84 . . 122.46(18) ?
C75 Sc2 C84 . . 102.9(2) ?
O4 Sc2 C84 . . 92.20(17) ?
N4 Sc2 C84 . . 142.17(18) ?
C37 P1 C31 . . 102.1(3) ?
C37 P1 C30 . . 102.3(3) ?
C31 P1 C30 . . 99.8(3) ?
C110 P2 C111 . . 105.6(3) ?
C110 P2 C104 . . 97.8(3) ?
C111 P2 C104 . . 101.3(3) ?
C43 O1 C46 . . 102.9(5) ?
C43 O1 Sc1 . . 127.0(4) ?
C46 O1 Sc1 . . 130.1(4) ?
C50 O2 C47 . . 107.7(5) ?
C50 O2 Sc1 . . 124.2(4) ?
C47 O2 Sc1 . . 127.9(4) ?
C117 O3 C120 . . 105.5(5) ?
C117 O3 Sc2 . . 117.6(4) ?
C120 O3 Sc2 . . 132.7(4) ?
C121 O4 C124 . . 106.3(5) ?
C121 O4 Sc2 . . 128.0(4) ?
C124 O4 Sc2 . . 125.3(4) ?
C8 N1 C7 . . 113.4(6) ?
C8 N1 C9 . . 108.3(5) ?
C7 N1 C9 . . 110.5(5) ?
C8 N1 Sc1 . . 113.0(4) ?
C7 N1 Sc1 . . 96.7(4) ?
C9 N1 Sc1 . . 114.9(4) ?
C10 N2 C17 . . 121.5(5) ?
C10 N2 Sc1 . . 91.0(4) ?
C17 N2 Sc1 . . 147.4(4) ?
C10 N3 C29 . . 121.2(5) ?
C10 N3 Sc1 . . 92.1(4) ?
C29 N3 Sc1 . . 146.0(4) ?
C81 N4 C82 . . 112.5(5) ?
C81 N4 C83 . . 110.6(5) ?
C82 N4 C83 . . 105.5(5) ?
C81 N4 Sc2 . . 102.0(3) ?
C82 N4 Sc2 . . 118.4(4) ?
C83 N4 Sc2 . . 107.8(4) ?
C84 N5 C91 . . 123.3(5) ?
C84 N5 Sc2 . . 91.2(4) ?
C91 N5 Sc2 . . 145.2(4) ?
C84 N6 C103 . . 121.7(5) ?
C84 N6 Sc2 . . 93.1(4) ?
C103 N6 Sc2 . . 144.6(4) ?
C2 C1 Sc1 . . 99.9(5) ?
C2 C1 H1A . . 111.800000 ?
Sc1 C1 H1A . . 111.800000 ?
C2 C1 H1B . . 111.800000 ?
Sc1 C1 H1B . . 111.800000 ?
H1A C1 H1B . . 109.500000 ?
C7 C2 C3 . . 118.2(7) ?
C7 C2 C1 . . 120.6(6) ?
C3 C2 C1 . . 120.9(7) ?
C7 C2 Sc1 . . 81.1(4) ?
C3 C2 Sc1 . . 139.8(5) ?
C1 C2 Sc1 . . 49.9(3) ?
C4 C3 C2 . . 119.8(9) ?
C4 C3 H3 . . 120.100000 ?
C2 C3 H3 . . 120.100000 ?
C3 C4 C5 . . 121.2(8) ?
C3 C4 H4 . . 119.400000 ?
C5 C4 H4 . . 119.400000 ?
C6 C5 C4 . . 120.0(8) ?
C6 C5 H5 . . 120.000000 ?
C4 C5 H5 . . 120.000000 ?
C5 C6 C7 . . 118.7(8) ?
C5 C6 H6 . . 120.700000 ?
C7 C6 H6 . . 120.700000 ?
C2 C7 C6 . . 121.8(7) ?
C2 C7 N1 . . 116.7(6) ?
C6 C7 N1 . . 121.5(7) ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 N3 . . 114.6(5) ?
N2 C10 C11 . . 124.7(5) ?
N3 C10 C11 . . 120.7(6) ?
N2 C10 Sc1 . . 58.0(3) ?
N3 C10 Sc1 . . 56.6(3) ?
C11 C10 Sc1 . . 177.1(4) ?
C16 C11 C12 . . 119.0(6) ?
C16 C11 C10 . . 120.7(6) ?
C12 C11 C10 . . 120.0(6) ?
C13 C12 C11 . . 120.8(7) ?
C13 C12 H12 . . 119.600000 ?
C11 C12 H12 . . 119.600000 ?
C12 C13 C14 . . 119.6(7) ?
C12 C13 H13 . . 120.200000 ?
C14 C13 H13 . . 120.200000 ?
C13 C14 C15 . . 120.2(7) ?
C13 C14 H14 . . 119.900000 ?
C15 C14 H14 . . 119.900000 ?
C14 C15 C16 . . 120.4(7) ?
C14 C15 H15 . . 119.800000 ?
C16 C15 H15 . . 119.800000 ?
C11 C16 C15 . . 120.0(7) ?
C11 C16 H16 . . 120.000000 ?
C15 C16 H16 . . 120.000000 ?
C22 C17 C18 . . 121.4(6) ?
C22 C17 N2 . . 118.9(6) ?
C18 C17 N2 . . 119.5(6) ?
C17 C18 C19 . . 118.4(7) ?
C17 C18 C23 . . 123.9(6) ?
C19 C18 C23 . . 117.6(7) ?
C20 C19 C18 . . 121.1(7) ?
C20 C19 H19 . . 119.500000 ?
C18 C19 H19 . . 119.500000 ?
C21 C20 C19 . . 120.0(7) ?
C21 C20 H20 . . 120.000000 ?
C19 C20 H20 . . 120.000000 ?
C20 C21 C22 . . 121.0(7) ?
C20 C21 H21 . . 119.500000 ?
C22 C21 H21 . . 119.500000 ?
C17 C22 C21 . . 118.2(7) ?
C17 C22 C26 . . 123.1(6) ?
C21 C22 C26 . . 118.6(6) ?
C18 C23 C25 . . 113.2(7) ?
C18 C23 C24 . . 112.3(7) ?
C25 C23 C24 . . 108.2(7) ?
C18 C23 H23 . . 107.700000 ?
C25 C23 H23 . . 107.700000 ?
C24 C23 H23 . . 107.700000 ?
C23 C24 H24A . . 109.500000 ?
C23 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C23 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C23 C25 H25A . . 109.500000 ?
C23 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C23 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 C27 . . 114.6(6) ?
C22 C26 C28 . . 111.0(6) ?
C27 C26 C28 . . 109.2(6) ?
C22 C26 H26 . . 107.300000 ?
C27 C26 H26 . . 107.300000 ?
C28 C26 H26 . . 107.300000 ?
C26 C27 H27A . . 109.500000 ?
C26 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C26 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C26 C28 H28A . . 109.500000 ?
C26 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C26 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
N3 C29 C30 . . 112.9(5) ?
N3 C29 H29A . . 109.000000 ?
C30 C29 H29A . . 109.000000 ?
N3 C29 H29B . . 109.000000 ?
C30 C29 H29B . . 109.000000 ?
H29A C29 H29B . . 107.800000 ?
C29 C30 P1 . . 109.7(4) ?
C29 C30 H30A . . 109.700000 ?
P1 C30 H30A . . 109.700000 ?
C29 C30 H30B . . 109.700000 ?
P1 C30 H30B . . 109.700000 ?
H30A C30 H30B . . 108.200000 ?
C32 C31 C36 . . 116.4(7) ?
C32 C31 P1 . . 124.5(5) ?
C36 C31 P1 . . 118.9(5) ?
C33 C32 C31 . . 122.4(7) ?
C33 C32 H32 . . 118.800000 ?
C31 C32 H32 . . 118.800000 ?
C34 C33 C32 . . 119.0(7) ?
C34 C33 H33 . . 120.500000 ?
C32 C33 H33 . . 120.500000 ?
C33 C34 C35 . . 120.0(7) ?
C33 C34 H34 . . 120.000000 ?
C35 C34 H34 . . 120.000000 ?
C36 C35 C34 . . 120.2(8) ?
C36 C35 H35 . . 119.900000 ?
C34 C35 H35 . . 119.900000 ?
C35 C36 C31 . . 122.1(7) ?
C35 C36 H36 . . 119.000000 ?
C31 C36 H36 . . 119.000000 ?
C42 C37 C38 . . 115.4(6) ?
C42 C37 P1 . . 117.4(5) ?
C38 C37 P1 . . 127.2(5) ?
C39 C38 C37 . . 121.7(7) ?
C39 C38 H38 . . 119.200000 ?
C37 C38 H38 . . 119.200000 ?
C40 C39 C38 . . 121.1(7) ?
C40 C39 H39 . . 119.400000 ?
C38 C39 H39 . . 119.400000 ?
C39 C40 C41 . . 118.8(7) ?
C39 C40 H40 . . 120.600000 ?
C41 C40 H40 . . 120.600000 ?
C40 C41 C42 . . 120.2(7) ?
C40 C41 H41 . . 119.900000 ?
C42 C41 H41 . . 119.900000 ?
C41 C42 C37 . . 122.7(7) ?
C41 C42 H42 . . 118.700000 ?
C37 C42 H42 . . 118.700000 ?
O1 C43 C44 . . 107.0(7) ?
O1 C43 H43A . . 110.300000 ?
C44 C43 H43A . . 110.300000 ?
O1 C43 H43B . . 110.300000 ?
C44 C43 H43B . . 110.300000 ?
H43A C43 H43B . . 108.600000 ?
C43 C44 C45 . . 105.5(7) ?
C43 C44 H44A . . 110.600000 ?
C45 C44 H44A . . 110.600000 ?
C43 C44 H44B . . 110.600000 ?
C45 C44 H44B . . 110.600000 ?
H44A C44 H44B . . 108.800000 ?
C46 C45 C44 . . 105.7(7) ?
C46 C45 H45A . . 110.600000 ?
C44 C45 H45A . . 110.600000 ?
C46 C45 H45B . . 110.600000 ?
C44 C45 H45B . . 110.600000 ?
H45A C45 H45B . . 108.700000 ?
O1 C46 C45 . . 106.1(7) ?
O1 C46 H46A . . 110.500000 ?
C45 C46 H46A . . 110.500000 ?
O1 C46 H46B . . 110.500000 ?
C45 C46 H46B . . 110.500000 ?
H46A C46 H46B . . 108.700000 ?
O2 C47 C48 . . 107.1(6) ?
O2 C47 H47A . . 110.300000 ?
C48 C47 H47A . . 110.300000 ?
O2 C47 H47B . . 110.300000 ?
C48 C47 H47B . . 110.300000 ?
H47A C47 H47B . . 108.600000 ?
C49 C48 C47 . . 102.3(7) ?
C49 C48 H48A . . 111.300000 ?
C47 C48 H48A . . 111.300000 ?
C49 C48 H48B . . 111.300000 ?
C47 C48 H48B . . 111.300000 ?
H48A C48 H48B . . 109.200000 ?
C49 C50 O2 . . 105.1(7) ?
C49 C50 H50A . . 110.700000 ?
O2 C50 H50A . . 110.700000 ?
C49 C50 H50B . . 110.700000 ?
O2 C50 H50B . . 110.700000 ?
H50A C50 H50B . . 108.800000 ?
C52 C51 C56 . . 113.4(6) ?
C52 C51 B1 . . 126.8(6) ?
C56 C51 B1 . . 119.8(6) ?
C53 C52 C51 . . 123.5(7) ?
C53 C52 H52 . . 118.300000 ?
C51 C52 H52 . . 118.300000 ?
C54 C53 C52 . . 121.7(7) ?
C54 C53 H53 . . 119.100000 ?
C52 C53 H53 . . 119.100000 ?
C53 C54 C55 . . 117.1(7) ?
C53 C54 H54 . . 121.500000 ?
C55 C54 H54 . . 121.500000 ?
C54 C55 C56 . . 121.2(7) ?
C54 C55 H55 . . 119.400000 ?
C56 C55 H55 . . 119.400000 ?
C55 C56 C51 . . 123.1(7) ?
C55 C56 H56 . . 118.400000 ?
C51 C56 H56 . . 118.400000 ?
C58 C57 C62 . . 115.2(6) ?
C58 C57 B1 . . 124.6(6) ?
C62 C57 B1 . . 120.1(6) ?
C57 C58 C59 . . 122.8(7) ?
C57 C58 H58 . . 118.600000 ?
C59 C58 H58 . . 118.600000 ?
C60 C59 C58 . . 120.3(7) ?
C60 C59 H59 . . 119.800000 ?
C58 C59 H59 . . 119.800000 ?
C61 C60 C59 . . 118.9(7) ?
C61 C60 H60 . . 120.600000 ?
C59 C60 H60 . . 120.600000 ?
C60 C61 C62 . . 120.4(7) ?
C60 C61 H61 . . 119.800000 ?
C62 C61 H61 . . 119.800000 ?
C61 C62 C57 . . 122.3(7) ?
C61 C62 H62 . . 118.900000 ?
C57 C62 H62 . . 118.900000 ?
C64 C63 C68 . . 115.0(6) ?
C64 C63 B1 . . 125.2(6) ?
C68 C63 B1 . . 119.7(6) ?
C63 C64 C65 . . 122.4(7) ?
C63 C64 H64 . . 118.800000 ?
C65 C64 H64 . . 118.800000 ?
C66 C65 C64 . . 119.5(7) ?
C66 C65 H65 . . 120.300000 ?
C64 C65 H65 . . 120.300000 ?
C67 C66 C65 . . 120.6(7) ?
C67 C66 H66 . . 119.700000 ?
C65 C66 H66 . . 119.700000 ?
C66 C67 C68 . . 119.9(7) ?
C66 C67 H67 . . 120.000000 ?
C68 C67 H67 . . 120.000000 ?
C67 C68 C63 . . 122.6(7) ?
C67 C68 H68 . . 118.700000 ?
C63 C68 H68 . . 118.700000 ?
C74 C69 C70 . . 114.1(6) ?
C74 C69 B1 . . 122.0(6) ?
C70 C69 B1 . . 123.9(6) ?
C71 C70 C69 . . 122.9(8) ?
C71 C70 H70 . . 118.500000 ?
C69 C70 H70 . . 118.500000 ?
C72 C71 C70 . . 121.1(8) ?
C72 C71 H71 . . 119.400000 ?
C70 C71 H71 . . 119.400000 ?
C71 C72 C73 . . 118.4(8) ?
C71 C72 H72 . . 120.800000 ?
C73 C72 H72 . . 120.800000 ?
C74 C73 C72 . . 119.6(8) ?
C74 C73 H73 . . 120.200000 ?
C72 C73 H73 . . 120.200000 ?
C73 C74 C69 . . 123.8(7) ?
C73 C74 H74 . . 118.100000 ?
C69 C74 H74 . . 118.100000 ?
C76 C75 Sc2 . . 104.8(4) ?
C76 C75 H75A . . 110.800000 ?
Sc2 C75 H75A . . 110.800000 ?
C76 C75 H75B . . 110.800000 ?
Sc2 C75 H75B . . 110.800000 ?
H75A C75 H75B . . 108.900000 ?
C77 C76 C81 . . 116.8(6) ?
C77 C76 C75 . . 123.1(6) ?
C81 C76 C75 . . 120.0(5) ?
C78 C77 C76 . . 122.0(7) ?
C78 C77 H77 . . 119.000000 ?
C76 C77 H77 . . 119.000000 ?
C77 C78 C79 . . 119.9(6) ?
C77 C78 H78 . . 120.000000 ?
C79 C78 H78 . . 120.000000 ?
C78 C79 C80 . . 119.5(6) ?
C78 C79 H79 . . 120.200000 ?
C80 C79 H79 . . 120.200000 ?
C81 C80 C79 . . 120.5(7) ?
C81 C80 H80 . . 119.800000 ?
C79 C80 H80 . . 119.800000 ?
C80 C81 C76 . . 121.1(6) ?
C80 C81 N4 . . 123.7(6) ?
C76 C81 N4 . . 115.2(5) ?
N4 C82 H82A . . 109.500000 ?
N4 C82 H82B . . 109.500000 ?
H82A C82 H82B . . 109.500000 ?
N4 C82 H82C . . 109.500000 ?
H82A C82 H82C . . 109.500000 ?
H82B C82 H82C . . 109.500000 ?
N4 C83 H83A . . 109.500000 ?
N4 C83 H83B . . 109.500000 ?
H83A C83 H83B . . 109.500000 ?
N4 C83 H83C . . 109.500000 ?
H83A C83 H83C . . 109.500000 ?
H83B C83 H83C . . 109.500000 ?
N6 C84 N5 . . 112.4(5) ?
N6 C84 C85 . . 123.9(5) ?
N5 C84 C85 . . 123.4(5) ?
N6 C84 Sc2 . . 55.8(3) ?
N5 C84 Sc2 . . 57.4(3) ?
C85 C84 Sc2 . . 166.6(4) ?
C90 C85 C86 . . 118.3(6) ?
C90 C85 C84 . . 123.7(6) ?
C86 C85 C84 . . 117.8(5) ?
C87 C86 C85 . . 120.2(7) ?
C87 C86 H86 . . 119.900000 ?
C85 C86 H86 . . 119.900000 ?
C88 C87 C86 . . 121.1(7) ?
C88 C87 H87 . . 119.400000 ?
C86 C87 H87 . . 119.400000 ?
C87 C88 C89 . . 119.7(7) ?
C87 C88 H88 . . 120.200000 ?
C89 C88 H88 . . 120.200000 ?
C88 C89 C90 . . 120.2(7) ?
C88 C89 H89 . . 119.900000 ?
C90 C89 H89 . . 119.900000 ?
C85 C90 C89 . . 120.5(7) ?
C85 C90 H90 . . 119.700000 ?
C89 C90 H90 . . 119.700000 ?
C92 C91 N5 . . 121.6(6) ?
C92 C91 C96 . . 119.5(6) ?
N5 C91 C96 . . 118.8(5) ?
C93 C92 C91 . . 119.5(6) ?
C93 C92 C100 . . 119.3(6) ?
C91 C92 C100 . . 121.1(6) ?
C92 C93 C94 . . 121.2(6) ?
C92 C93 H93 . . 119.400000 ?
C94 C93 H93 . . 119.400000 ?
C93 C94 C95 . . 119.5(6) ?
C93 C94 H94 . . 120.300000 ?
C95 C94 H94 . . 120.300000 ?
C96 C95 C94 . . 121.6(7) ?
C96 C95 H95 . . 119.200000 ?
C94 C95 H95 . . 119.200000 ?
C95 C96 C91 . . 118.6(6) ?
C95 C96 C97 . . 119.3(6) ?
C91 C96 C97 . . 122.1(5) ?
C98 C97 C99 . . 108.7(6) ?
C98 C97 C96 . . 112.3(6) ?
C99 C97 C96 . . 112.0(6) ?
C98 C97 H97 . . 107.900000 ?
C99 C97 H97 . . 107.900000 ?
C96 C97 H97 . . 107.900000 ?
C97 C98 H98A . . 109.500000 ?
C97 C98 H98B . . 109.500000 ?
H98A C98 H98B . . 109.500000 ?
C97 C98 H98C . . 109.500000 ?
H98A C98 H98C . . 109.500000 ?
H98B C98 H98C . . 109.500000 ?
C97 C99 H99A . . 109.500000 ?
C97 C99 H99B . . 109.500000 ?
H99A C99 H99B . . 109.500000 ?
C97 C99 H99C . . 109.500000 ?
H99A C99 H99C . . 109.500000 ?
H99B C99 H99C . . 109.500000 ?
C92 C100 C101 . . 112.0(6) ?
C92 C100 C102 . . 109.6(5) ?
C101 C100 C102 . . 111.5(5) ?
C92 C100 H100 . . 107.900000 ?
C101 C100 H100 . . 107.900000 ?
C102 C100 H100 . . 107.900000 ?
C100 C101 H10A . . 109.500000 ?
C100 C101 H10B . . 109.500000 ?
H10A C101 H10B . . 109.500000 ?
C100 C101 H10C . . 109.500000 ?
H10A C101 H10C . . 109.500000 ?
H10B C101 H10C . . 109.500000 ?
C100 C102 H10D . . 109.500000 ?
C100 C102 H10E . . 109.500000 ?
H10D C102 H10E . . 109.500000 ?
C100 C102 H10F . . 109.500000 ?
H10D C102 H10F . . 109.500000 ?
H10E C102 H10F . . 109.500000 ?
N6 C103 C104 . . 111.1(5) ?
N6 C103 H10G . . 109.400000 ?
C104 C103 H10G . . 109.400000 ?
N6 C103 H10H . . 109.400000 ?
C104 C103 H10H . . 109.400000 ?
H10G C103 H10H . . 108.000000 ?
C103 C104 P2 . . 112.6(4) ?
C103 C104 H10I . . 109.100000 ?
P2 C104 H10I . . 109.100000 ?
C103 C104 H10J . . 109.100000 ?
P2 C104 H10J . . 109.100000 ?
H10I C104 H10J . . 107.800000 ?
C106 C105 C110 . . 121.0(6) ?
C106 C105 H105 . . 119.500000 ?
C110 C105 H105 . . 119.500000 ?
C107 C106 C105 . . 119.8(7) ?
C107 C106 H106 . . 120.100000 ?
C105 C106 H106 . . 120.100000 ?
C106 C107 C108 . . 120.0(7) ?
C106 C107 H107 . . 120.000000 ?
C108 C107 H107 . . 120.000000 ?
C107 C108 C109 . . 120.6(6) ?
C107 C108 H108 . . 119.700000 ?
C109 C108 H108 . . 119.700000 ?
C108 C109 C110 . . 120.5(6) ?
C108 C109 H109 . . 119.800000 ?
C110 C109 H109 . . 119.800000 ?
C109 C110 C105 . . 118.1(6) ?
C109 C110 P2 . . 126.4(5) ?
C105 C110 P2 . . 115.5(5) ?
C116 C111 C112 . . 118.8(6) ?
C116 C111 P2 . . 117.1(5) ?
C112 C111 P2 . . 124.1(5) ?
C111 C112 C113 . . 120.4(7) ?
C111 C112 H112 . . 119.800000 ?
C113 C112 H112 . . 119.800000 ?
C114 C113 C112 . . 120.0(7) ?
C114 C113 H113 . . 120.000000 ?
C112 C113 H113 . . 120.000000 ?
C113 C114 C115 . . 120.7(8) ?
C113 C114 H114 . . 119.700000 ?
C115 C114 H114 . . 119.700000 ?
C114 C115 C116 . . 119.9(7) ?
C114 C115 H115 . . 120.000000 ?
C116 C115 H115 . . 120.000000 ?
C111 C116 C115 . . 120.2(7) ?
C111 C116 H116 . . 119.900000 ?
C115 C116 H116 . . 119.900000 ?
C118 C117 O3 . . 109.2(6) ?
C118 C117 H11A . . 109.800000 ?
O3 C117 H11A . . 109.800000 ?
C118 C117 H11B . . 109.800000 ?
O3 C117 H11B . . 109.800000 ?
H11A C117 H11B . . 108.300000 ?
C117 C118 C119 . . 106.3(7) ?
C117 C118 H11C . . 110.500000 ?
C119 C118 H11C . . 110.500000 ?
C117 C118 H11D . . 110.500000 ?
C119 C118 H11D . . 110.500000 ?
H11C C118 H11D . . 108.700000 ?
C120 C119 C118 . . 105.1(6) ?
C120 C119 H11E . . 110.700000 ?
C118 C119 H11E . . 110.700000 ?
C120 C119 H11F . . 110.700000 ?
C118 C119 H11F . . 110.700000 ?
H11E C119 H11F . . 108.800000 ?
C119 C120 O3 . . 106.8(6) ?
C119 C120 H12A . . 110.400000 ?
O3 C120 H12A . . 110.400000 ?
C119 C120 H12B . . 110.400000 ?
O3 C120 H12B . . 110.400000 ?
H12A C120 H12B . . 108.600000 ?
O4 C121 C122 . . 107.1(5) ?
O4 C121 H12C . . 110.300000 ?
C122 C121 H12C . . 110.300000 ?
O4 C121 H12D . . 110.300000 ?
C122 C121 H12D . . 110.300000 ?
H12C C121 H12D . . 108.600000 ?
C123 C122 C121 . . 104.2(5) ?
C123 C122 H12E . . 110.900000 ?
C121 C122 H12E . . 110.900000 ?
C123 C122 H12F . . 110.900000 ?
C121 C122 H12F . . 110.900000 ?
H12E C122 H12F . . 108.900000 ?
C124 C123 C122 . . 103.6(5) ?
C124 C123 H12G . . 111.000000 ?
C122 C123 H12G . . 111.000000 ?
C124 C123 H12H . . 111.000000 ?
C122 C123 H12H . . 111.000000 ?
H12G C123 H12H . . 109.000000 ?
O4 C124 C123 . . 102.4(5) ?
O4 C124 H12I . . 111.300000 ?
C123 C124 H12I . . 111.300000 ?
O4 C124 H12J . . 111.300000 ?
C123 C124 H12J . . 111.300000 ?
H12I C124 H12J . . 109.200000 ?
C130 C125 C126 . . 113.9(7) ?
C130 C125 B2 . . 126.3(7) ?
C126 C125 B2 . . 119.9(6) ?
C127 C126 C125 . . 123.3(8) ?
C127 C126 H126 . . 118.300000 ?
C125 C126 H126 . . 118.300000 ?
C128 C127 C126 . . 119.2(9) ?
C128 C127 H127 . . 120.400000 ?
C126 C127 H127 . . 120.400000 ?
C127 C128 C129 . . 121.2(9) ?
C127 C128 H128 . . 119.400000 ?
C129 C128 H128 . . 119.400000 ?
C128 C129 C130 . . 118.2(8) ?
C128 C129 H129 . . 120.900000 ?
C130 C129 H129 . . 120.900000 ?
C125 C130 C129 . . 124.1(8) ?
C125 C130 H130 . . 117.900000 ?
C129 C130 H130 . . 117.900000 ?
C132 C131 C136 . . 114.7(7) ?
C132 C131 B2 . . 123.9(7) ?
C136 C131 B2 . . 121.4(6) ?
C131 C132 C133 . . 121.1(9) ?
C131 C132 H132 . . 119.500000 ?
C133 C132 H132 . . 119.500000 ?
C134 C133 C132 . . 121.4(9) ?
C134 C133 H133 . . 119.300000 ?
C132 C133 H133 . . 119.300000 ?
C135 C134 C133 . . 118.7(10) ?
C135 C134 H134 . . 120.700000 ?
C133 C134 H134 . . 120.700000 ?
C134 C135 C136 . . 119.9(11) ?
C134 C135 H135 . . 120.100000 ?
C136 C135 H135 . . 120.100000 ?
C135 C136 C131 . . 124.1(9) ?
C135 C136 H136 . . 117.900000 ?
C131 C136 H136 . . 117.900000 ?
C138 C137 C142 . . 114.8(7) ?
C138 C137 B2 . . 122.5(6) ?
C142 C137 B2 . . 122.6(6) ?
C139 C138 C137 . . 122.9(7) ?
C139 C138 H138 . . 118.600000 ?
C137 C138 H138 . . 118.600000 ?
C140 C139 C138 . . 120.4(7) ?
C140 C139 H139 . . 119.800000 ?
C138 C139 H139 . . 119.800000 ?
C141 C140 C139 . . 119.2(7) ?
C141 C140 H140 . . 120.400000 ?
C139 C140 H140 . . 120.400000 ?
C140 C141 C142 . . 119.2(7) ?
C140 C141 H141 . . 120.400000 ?
C142 C141 H141 . . 120.400000 ?
C137 C142 C141 . . 123.5(8) ?
C137 C142 H142 . . 118.300000 ?
C141 C142 H142 . . 118.300000 ?
C144 C143 C148 . . 115.6(6) ?
C144 C143 B2 . . 124.6(6) ?
C148 C143 B2 . . 119.8(6) ?
C145 C144 C143 . . 121.7(6) ?
C145 C144 H144 . . 119.200000 ?
C143 C144 H144 . . 119.200000 ?
C146 C145 C144 . . 121.4(7) ?
C146 C145 H145 . . 119.300000 ?
C144 C145 H145 . . 119.300000 ?
C147 C146 C145 . . 118.7(7) ?
C147 C146 H146 . . 120.600000 ?
C145 C146 H146 . . 120.600000 ?
C146 C147 C148 . . 120.5(7) ?
C146 C147 H147 . . 119.700000 ?
C148 C147 H147 . . 119.700000 ?
C147 C148 C143 . . 122.0(7) ?
C147 C148 H148 . . 119.000000 ?
C143 C148 H148 . . 119.000000 ?
C69 B1 C51 . . 110.5(6) ?
C69 B1 C57 . . 108.2(5) ?
C51 B1 C57 . . 111.9(5) ?
C69 B1 C63 . . 110.1(5) ?
C51 B1 C63 . . 106.8(5) ?
C57 B1 C63 . . 109.3(5) ?
C131 B2 C143 . . 110.3(5) ?
C131 B2 C125 . . 110.8(6) ?
C143 B2 C125 . . 107.3(5) ?
C131 B2 C137 . . 108.4(5) ?
C143 B2 C137 . . 109.2(5) ?
C125 B2 C137 . . 110.8(5) ?
C50 C49 C48 . . 115.5(8) ?
C50 C49 H49A . . 108.400000 ?
C48 C49 H49A . . 108.400000 ?
C50 C49 H49B . . 108.400000 ?
C48 C49 H49B . . 108.400000 ?
H49A C49 H49B . . 107.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 N3 . 2.147(5) ?
Sc1 N2 . 2.180(5) ?
Sc1 O1 . 2.195(4) ?
Sc1 C1 . 2.232(7) ?
Sc1 O2 . 2.241(4) ?
Sc1 N1 . 2.427(5) ?
Sc1 C10 . 2.570(6) ?
Sc1 C2 . 2.872(6) ?
Sc2 N6 . 2.141(5) ?
Sc2 N5 . 2.178(5) ?
Sc2 O3 . 2.187(4) ?
Sc2 C75 . 2.210(6) ?
Sc2 O4 . 2.242(4) ?
Sc2 N4 . 2.422(5) ?
Sc2 C84 . 2.585(6) ?
P1 C37 . 1.819(7) ?
P1 C31 . 1.829(7) ?
P1 C30 . 1.840(6) ?
P2 C110 . 1.835(7) ?
P2 C111 . 1.837(7) ?
P2 C104 . 1.869(6) ?
O1 C43 . 1.451(8) ?
O1 C46 . 1.454(8) ?
O2 C50 . 1.465(9) ?
O2 C47 . 1.468(8) ?
O3 C117 . 1.467(8) ?
O3 C120 . 1.474(8) ?
O4 C121 . 1.446(7) ?
O4 C124 . 1.468(7) ?
N1 C8 . 1.483(8) ?
N1 C7 . 1.485(8) ?
N1 C9 . 1.489(8) ?
N2 C10 . 1.321(7) ?
N2 C17 . 1.450(8) ?
N3 C10 . 1.334(7) ?
N3 C29 . 1.474(8) ?
N4 C81 . 1.479(7) ?
N4 C82 . 1.481(8) ?
N4 C83 . 1.486(8) ?
N5 C84 . 1.349(7) ?
N5 C91 . 1.415(8) ?
N6 C84 . 1.338(7) ?
N6 C103 . 1.465(7) ?
C1 C2 . 1.462(9) ?
C1 H1A . 0.990000 ?
C1 H1B . 0.990000 ?
C2 C7 . 1.390(10) ?
C2 C3 . 1.401(10) ?
C3 C4 . 1.381(13) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.391(13) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.375(11) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.406(9) ?
C6 H6 . 0.950000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 C11 . 1.502(8) ?
C11 C16 . 1.378(8) ?
C11 C12 . 1.402(9) ?
C12 C13 . 1.373(9) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.378(11) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(11) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.383(9) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 C22 . 1.390(9) ?
C17 C18 . 1.394(9) ?
C18 C19 . 1.397(9) ?
C18 C23 . 1.498(10) ?
C19 C20 . 1.375(11) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.371(11) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.408(9) ?
C21 H21 . 0.950000 ?
C22 C26 . 1.508(10) ?
C23 C25 . 1.527(11) ?
C23 C24 . 1.546(11) ?
C23 H23 . 1.000000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 C27 . 1.540(10) ?
C26 C28 . 1.548(9) ?
C26 H26 . 1.000000 ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 C30 . 1.535(9) ?
C29 H29A . 0.990000 ?
C29 H29B . 0.990000 ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 C32 . 1.389(9) ?
C31 C36 . 1.402(9) ?
C32 C33 . 1.382(10) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.376(10) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.388(11) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.349(11) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 C42 . 1.386(9) ?
C37 C38 . 1.403(9) ?
C38 C39 . 1.365(9) ?
C38 H38 . 0.950000 ?
C39 C40 . 1.365(10) ?
C39 H39 . 0.950000 ?
C40 C41 . 1.370(10) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.370(10) ?
C41 H41 . 0.950000 ?
C42 H42 . 0.950000 ?
C43 C44 . 1.465(10) ?
C43 H43A . 0.990000 ?
C43 H43B . 0.990000 ?
C44 C45 . 1.480(12) ?
C44 H44A . 0.990000 ?
C44 H44B . 0.990000 ?
C45 C46 . 1.478(11) ?
C45 H45A . 0.990000 ?
C45 H45B . 0.990000 ?
C46 H46A . 0.990000 ?
C46 H46B . 0.990000 ?
C47 C48 . 1.487(10) ?
C47 H47A . 0.990000 ?
C47 H47B . 0.990000 ?
C48 C49 . 1.440(11) ?
C48 H48A . 0.990000 ?
C48 H48B . 0.990000 ?
C50 C49 . 1.375(11) ?
C50 H50A . 0.990000 ?
C50 H50B . 0.990000 ?
C51 C52 . 1.391(9) ?
C51 C56 . 1.414(9) ?
C51 B1 . 1.633(10) ?
C52 C53 . 1.378(10) ?
C52 H52 . 0.950000 ?
C53 C54 . 1.370(11) ?
C53 H53 . 0.950000 ?
C54 C55 . 1.378(10) ?
C54 H54 . 0.950000 ?
C55 C56 . 1.378(10) ?
C55 H55 . 0.950000 ?
C56 H56 . 0.950000 ?
C57 C58 . 1.375(9) ?
C57 C62 . 1.408(9) ?
C57 B1 . 1.646(10) ?
C58 C59 . 1.397(9) ?
C58 H58 . 0.950000 ?
C59 C60 . 1.376(10) ?
C59 H59 . 0.950000 ?
C60 C61 . 1.366(10) ?
C60 H60 . 0.950000 ?
C61 C62 . 1.395(9) ?
C61 H61 . 0.950000 ?
C62 H62 . 0.950000 ?
C63 C64 . 1.399(9) ?
C63 C68 . 1.400(9) ?
C63 B1 . 1.663(10) ?
C64 C65 . 1.405(9) ?
C64 H64 . 0.950000 ?
C65 C66 . 1.366(10) ?
C65 H65 . 0.950000 ?
C66 C67 . 1.352(10) ?
C66 H66 . 0.950000 ?
C67 C68 . 1.398(9) ?
C67 H67 . 0.950000 ?
C68 H68 . 0.950000 ?
C69 C74 . 1.398(9) ?
C69 C70 . 1.413(9) ?
C69 B1 . 1.622(10) ?
C70 C71 . 1.381(10) ?
C70 H70 . 0.950000 ?
C71 C72 . 1.362(12) ?
C71 H71 . 0.950000 ?
C72 C73 . 1.405(12) ?
C72 H72 . 0.950000 ?
C73 C74 . 1.382(10) ?
C73 H73 . 0.950000 ?
C74 H74 . 0.950000 ?
C75 C76 . 1.487(8) ?
C75 H75A . 0.990000 ?
C75 H75B . 0.990000 ?
C76 C77 . 1.400(8) ?
C76 C81 . 1.406(8) ?
C77 C78 . 1.366(9) ?
C77 H77 . 0.950000 ?
C78 C79 . 1.383(10) ?
C78 H78 . 0.950000 ?
C79 C80 . 1.386(9) ?
C79 H79 . 0.950000 ?
C80 C81 . 1.368(9) ?
C80 H80 . 0.950000 ?
C82 H82A . 0.980000 ?
C82 H82B . 0.980000 ?
C82 H82C . 0.980000 ?
C83 H83A . 0.980000 ?
C83 H83B . 0.980000 ?
C83 H83C . 0.980000 ?
C84 C85 . 1.490(8) ?
C85 C90 . 1.376(9) ?
C85 C86 . 1.404(8) ?
C86 C87 . 1.380(9) ?
C86 H86 . 0.950000 ?
C87 C88 . 1.356(10) ?
C87 H87 . 0.950000 ?
C88 C89 . 1.376(11) ?
C88 H88 . 0.950000 ?
C89 C90 . 1.397(10) ?
C89 H89 . 0.950000 ?
C90 H90 . 0.950000 ?
C91 C92 . 1.406(8) ?
C91 C96 . 1.424(8) ?
C92 C93 . 1.380(9) ?
C92 C100 . 1.519(9) ?
C93 C94 . 1.383(9) ?
C93 H93 . 0.950000 ?
C94 C95 . 1.384(9) ?
C94 H94 . 0.950000 ?
C95 C96 . 1.380(9) ?
C95 H95 . 0.950000 ?
C96 C97 . 1.533(9) ?
C97 C98 . 1.516(9) ?
C97 C99 . 1.524(9) ?
C97 H97 . 1.000000 ?
C98 H98A . 0.980000 ?
C98 H98B . 0.980000 ?
C98 H98C . 0.980000 ?
C99 H99A . 0.980000 ?
C99 H99B . 0.980000 ?
C99 H99C . 0.980000 ?
C100 C101 . 1.526(8) ?
C100 C102 . 1.553(9) ?
C100 H100 . 1.000000 ?
C101 H10A . 0.980000 ?
C101 H10B . 0.980000 ?
C101 H10C . 0.980000 ?
C102 H10D . 0.980000 ?
C102 H10E . 0.980000 ?
C102 H10F . 0.980000 ?
C103 C104 . 1.514(8) ?
C103 H10G . 0.990000 ?
C103 H10H . 0.990000 ?
C104 H10I . 0.990000 ?
C104 H10J . 0.990000 ?
C105 C106 . 1.389(9) ?
C105 C110 . 1.393(9) ?
C105 H105 . 0.950000 ?
C106 C107 . 1.370(9) ?
C106 H106 . 0.950000 ?
C107 C108 . 1.373(9) ?
C107 H107 . 0.950000 ?
C108 C109 . 1.385(9) ?
C108 H108 . 0.950000 ?
C109 C110 . 1.386(8) ?
C109 H109 . 0.950000 ?
C111 C116 . 1.371(9) ?
C111 C112 . 1.393(8) ?
C112 C113 . 1.394(9) ?
C112 H112 . 0.950000 ?
C113 C114 . 1.359(11) ?
C113 H113 . 0.950000 ?
C114 C115 . 1.361(11) ?
C114 H114 . 0.950000 ?
C115 C116 . 1.411(10) ?
C115 H115 . 0.950000 ?
C116 H116 . 0.950000 ?
C117 C118 . 1.458(9) ?
C117 H11A . 0.990000 ?
C117 H11B . 0.990000 ?
C118 C119 . 1.504(11) ?
C118 H11C . 0.990000 ?
C118 H11D . 0.990000 ?
C119 C120 . 1.471(10) ?
C119 H11E . 0.990000 ?
C119 H11F . 0.990000 ?
C120 H12A . 0.990000 ?
C120 H12B . 0.990000 ?
C121 C122 . 1.530(9) ?
C121 H12C . 0.990000 ?
C121 H12D . 0.990000 ?
C122 C123 . 1.528(10) ?
C122 H12E . 0.990000 ?
C122 H12F . 0.990000 ?
C123 C124 . 1.525(9) ?
C123 H12G . 0.990000 ?
C123 H12H . 0.990000 ?
C124 H12I . 0.990000 ?
C124 H12J . 0.990000 ?
C125 C130 . 1.374(10) ?
C125 C126 . 1.409(9) ?
C125 B2 . 1.646(10) ?
C126 C127 . 1.387(10) ?
C126 H126 . 0.950000 ?
C127 C128 . 1.355(12) ?
C127 H127 . 0.950000 ?
C128 C129 . 1.359(13) ?
C128 H128 . 0.950000 ?
C129 C130 . 1.409(11) ?
C129 H129 . 0.950000 ?
C130 H130 . 0.950000 ?
C131 C132 . 1.399(10) ?
C131 C136 . 1.404(10) ?
C131 B2 . 1.638(10) ?
C132 C133 . 1.401(12) ?
C132 H132 . 0.950000 ?
C133 C134 . 1.387(14) ?
C133 H133 . 0.950000 ?
C134 C135 . 1.358(15) ?
C134 H134 . 0.950000 ?
C135 C136 . 1.381(11) ?
C135 H135 . 0.950000 ?
C136 H136 . 0.950000 ?
C137 C138 . 1.391(9) ?
C137 C142 . 1.394(9) ?
C137 B2 . 1.655(9) ?
C138 C139 . 1.388(9) ?
C138 H138 . 0.950000 ?
C139 C140 . 1.384(10) ?
C139 H139 . 0.950000 ?
C140 C141 . 1.369(10) ?
C140 H140 . 0.950000 ?
C141 C142 . 1.406(10) ?
C141 H141 . 0.950000 ?
C142 H142 . 0.950000 ?
C143 C144 . 1.402(9) ?
C143 C148 . 1.404(9) ?
C143 B2 . 1.642(10) ?
C144 C145 . 1.380(8) ?
C144 H144 . 0.950000 ?
C145 C146 . 1.372(9) ?
C145 H145 . 0.950000 ?
C146 C147 . 1.368(10) ?
C146 H146 . 0.950000 ?
C147 C148 . 1.392(9) ?
C147 H147 . 0.950000 ?
C148 H148 . 0.950000 ?
C49 H49A . 0.990000 ?
C49 H49B . 0.990000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C82 H82C O4 . 0.98 2.67 3.124(8) 108.5 ?
C124 H12I N6 . 0.99 2.60 3.242(8) 122.7 ?
