#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:04:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717418.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_7717418
loop_
_publ_author_name
'Guan, Yiwen'
'Xu, Xian'
'Xu, Xin'
_publ_section_title
;
 Reactions of a geminal Sc/P Lewis pair with pyridotetrazole and beyond.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              222
_journal_page_last               230
_journal_paper_doi               10.1039/d4dt02838d
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C53 H72 N4 O2 P Sc'
_chemical_formula_sum            'C53 H72 N4 O2 P Sc'
_chemical_formula_weight         873.07
_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_creation_date             2024-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.164(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1260(5)
_cell_length_b                   22.6532(11)
_cell_length_c                   21.7871(11)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      53.50
_cell_measurement_theta_min      2.47
_cell_volume                     4903.1(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            127635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.119
_diffrn_reflns_theta_min         1.798
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.8481.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         18016
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                13778
_reflns_number_total             18016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02838d2.cif
_cod_data_source_block           Complex_7a_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7717412--7717419.cif.'
_cod_database_code               7717418
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.987(10)
 0.013(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C47(H47), C49(H49), C56(H56), C57(H57), C58(H58), C70(H70), C71(H71),
 C72(H72), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
  C95(H95), C96(H96), C97(H97), C100(H100), C102(H102)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C106(H10J,H10K,H10L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.49984(8) 0.76295(4) -0.51204(4) 0.0233(2) Uani 1 1 d . . . . .
P1 P -0.69462(12) 0.67443(5) -0.49537(6) 0.0243(3) Uani 1 1 d . . . . .
O1 O -0.4245(3) 0.78427(13) -0.58296(14) 0.0264(7) Uani 1 1 d . . . . .
O2 O -0.4833(3) 0.82063(14) -0.44713(14) 0.0274(8) Uani 1 1 d . . . . .
N1 N -0.7074(4) 0.73491(16) -0.53424(17) 0.0250(9) Uani 1 1 d . . . . .
N2 N -0.5289(4) 0.67351(17) -0.47706(17) 0.0243(9) Uani 1 1 d . . . . .
N3 N -0.4815(4) 0.62896(17) -0.43614(17) 0.0250(9) Uani 1 1 d . . . . .
N4 N -0.3542(4) 0.62715(17) -0.42214(18) 0.0271(9) Uani 1 1 d . . . . .
C1 C -0.3490(5) 0.7931(2) -0.6280(2) 0.0268(11) Uani 1 1 d . . . . .
C2 C -0.3158(5) 0.7439(2) -0.6622(2) 0.0283(11) Uani 1 1 d . . . . .
C3 C -0.2372(5) 0.7543(2) -0.7075(2) 0.0372(13) Uani 1 1 d . . . . .
H3 H -0.215883 0.722163 -0.731823 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1900(6) 0.8098(3) -0.7177(3) 0.0428(15) Uani 1 1 d . . . . .
H4 H -0.133870 0.815326 -0.747526 0.051 Uiso 1 1 calc R U . . .
C5 C -0.2247(5) 0.8571(3) -0.6846(2) 0.0365(12) Uani 1 1 d . . . . .
H5 H -0.192656 0.895248 -0.692592 0.044 Uiso 1 1 calc R U . . .
C6 C -0.3052(5) 0.8512(2) -0.6397(2) 0.0293(11) Uani 1 1 d . . . . .
C7 C -0.3455(5) 0.9064(2) -0.6071(2) 0.0316(12) Uani 1 1 d . . . . .
C8 C -0.2885(6) 0.9635(2) -0.6299(3) 0.0457(15) Uani 1 1 d . . . . .
H8A H -0.189936 0.961994 -0.620363 0.069 Uiso 1 1 calc R U . . .
H8B H -0.319504 0.997452 -0.608662 0.069 Uiso 1 1 calc R U . . .
H8C H -0.319753 0.967418 -0.675169 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2911(5) 0.9040(2) -0.5358(2) 0.0353(13) Uani 1 1 d . . . . .
H9A H -0.334026 0.871327 -0.517626 0.053 Uiso 1 1 calc R U . . .
H9B H -0.311444 0.941267 -0.516688 0.053 Uiso 1 1 calc R U . . .
H9C H -0.193488 0.897949 -0.527843 0.053 Uiso 1 1 calc R U . . .
C10 C -0.4995(5) 0.9132(2) -0.6211(2) 0.0361(13) Uani 1 1 d . . . . .
H10A H -0.531886 0.915531 -0.666439 0.054 Uiso 1 1 calc R U . . .
H10B H -0.524364 0.949408 -0.601397 0.054 Uiso 1 1 calc R U . . .
H10C H -0.540503 0.879134 -0.604383 0.054 Uiso 1 1 calc R U . . .
C11 C -0.3591(5) 0.6801(2) -0.6510(2) 0.0308(12) Uani 1 1 d . . . . .
C12 C -0.3143(7) 0.6363(3) -0.6973(3) 0.0494(15) Uani 1 1 d . . . . .
H12A H -0.352707 0.648305 -0.740225 0.074 Uiso 1 1 calc R U . . .
H12B H -0.345802 0.596602 -0.689648 0.074 Uiso 1 1 calc R U . . .
H12C H -0.215813 0.636321 -0.691248 0.074 Uiso 1 1 calc R U . . .
C13 C -0.2911(5) 0.6599(2) -0.5853(2) 0.0362(13) Uani 1 1 d . . . . .
H13A H -0.193158 0.660550 -0.581715 0.054 Uiso 1 1 calc R U . . .
H13B H -0.320223 0.619619 -0.578071 0.054 Uiso 1 1 calc R U . . .
H13C H -0.316584 0.686477 -0.554074 0.054 Uiso 1 1 calc R U . . .
C14 C -0.5120(5) 0.6749(2) -0.6597(2) 0.0390(13) Uani 1 1 d . . . . .
H14A H -0.544871 0.702404 -0.631331 0.058 Uiso 1 1 calc R U . . .
H14B H -0.536065 0.634470 -0.650286 0.058 Uiso 1 1 calc R U . . .
H14C H -0.553103 0.684550 -0.703041 0.058 Uiso 1 1 calc R U . . .
C15 C -0.4253(5) 0.8531(2) -0.3956(2) 0.0272(11) Uani 1 1 d . . . . .
C16 C -0.2946(5) 0.8405(2) -0.3640(2) 0.0281(11) Uani 1 1 d . . . . .
C17 C -0.2442(6) 0.8732(2) -0.3099(2) 0.0376(13) Uani 1 1 d . . . . .
H17 H -0.155053 0.865919 -0.287997 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3196(7) 0.9154(3) -0.2877(3) 0.0462(15) Uani 1 1 d . . . . .
H18 H -0.283860 0.935802 -0.250045 0.055 Uiso 1 1 calc R U . . .
C19 C -0.4466(6) 0.9284(2) -0.3197(3) 0.0407(14) Uani 1 1 d . . . . .
H19 H -0.497778 0.957745 -0.303766 0.049 Uiso 1 1 calc R U . . .
C20 C -0.5026(5) 0.8995(2) -0.3751(2) 0.0315(12) Uani 1 1 d . . . . .
C21 C -0.6361(5) 0.9209(2) -0.4140(3) 0.0358(13) Uani 1 1 d . . . . .
C22 C -0.6154(6) 0.9406(2) -0.4789(3) 0.0395(13) Uani 1 1 d . . . . .
H22A H -0.555982 0.975080 -0.474593 0.059 Uiso 1 1 calc R U . . .
H22B H -0.702576 0.950875 -0.504931 0.059 Uiso 1 1 calc R U . . .
H22C H -0.574526 0.908320 -0.498748 0.059 Uiso 1 1 calc R U . . .
C23 C -0.7455(5) 0.8739(2) -0.4207(3) 0.0459(15) Uani 1 1 d . . . . .
H23A H -0.720009 0.840204 -0.444062 0.069 Uiso 1 1 calc R U . . .
H23B H -0.830640 0.890484 -0.443176 0.069 Uiso 1 1 calc R U . . .
H23C H -0.756402 0.860816 -0.379068 0.069 Uiso 1 1 calc R U . . .
C24 C -0.6913(7) 0.9753(3) -0.3844(3) 0.0529(17) Uani 1 1 d . . . . .
H24A H -0.711433 0.964393 -0.343630 0.079 Uiso 1 1 calc R U . . .
H24B H -0.773669 0.989130 -0.411909 0.079 Uiso 1 1 calc R U . . .
H24C H -0.623780 1.006821 -0.378777 0.079 Uiso 1 1 calc R U . . .
C25 C -0.1962(5) 0.7936(2) -0.3807(2) 0.0297(12) Uani 1 1 d . . . . .
C26 C -0.2387(5) 0.7606(2) -0.4425(2) 0.0291(11) Uani 1 1 d . . . . .
H26A H -0.316314 0.735353 -0.440323 0.044 Uiso 1 1 calc R U . . .
H26B H -0.163828 0.736069 -0.450274 0.044 Uiso 1 1 calc R U . . .
H26C H -0.263249 0.789057 -0.476680 0.044 Uiso 1 1 calc R U . . .
C27 C -0.0610(5) 0.8236(3) -0.3847(2) 0.0391(13) Uani 1 1 d . . . . .
H27A H 0.000621 0.794356 -0.396648 0.059 Uiso 1 1 calc R U . . .
H27B H -0.021228 0.840411 -0.343814 0.059 Uiso 1 1 calc R U . . .
H27C H -0.076786 0.855148 -0.416036 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1736(6) 0.7466(2) -0.3286(2) 0.0404(14) Uani 1 1 d . . . . .
H28A H -0.259966 0.728694 -0.325227 0.061 Uiso 1 1 calc R U . . .
H28B H -0.133532 0.765202 -0.288730 0.061 Uiso 1 1 calc R U . . .
H28C H -0.112738 0.715997 -0.338705 0.061 Uiso 1 1 calc R U . . .
C29 C -0.8298(5) 0.7587(2) -0.5770(2) 0.0310(12) Uani 1 1 d . . . . .
C30 C -0.9493(5) 0.7635(3) -0.5436(2) 0.0371(12) Uani 1 1 d . . . . .
H30A H -0.974574 0.723961 -0.531647 0.056 Uiso 1 1 calc R U . . .
H30B H -1.025759 0.781600 -0.571736 0.056 Uiso 1 1 calc R U . . .
H30C H -0.923928 0.787894 -0.506034 0.056 Uiso 1 1 calc R U . . .
C31 C -0.7929(6) 0.8208(2) -0.5964(3) 0.0408(14) Uani 1 1 d . . . . .
H31A H -0.766736 0.845369 -0.558994 0.061 Uiso 1 1 calc R U . . .
H31B H -0.870840 0.838470 -0.623955 0.061 Uiso 1 1 calc R U . . .
H31C H -0.717667 0.818135 -0.618554 0.061 Uiso 1 1 calc R U . . .
C32 C -0.8685(5) 0.7221(2) -0.6369(2) 0.0373(13) Uani 1 1 d . . . . .
H32A H -0.790507 0.718524 -0.657211 0.056 Uiso 1 1 calc R U . . .
H32B H -0.942327 0.741553 -0.665418 0.056 Uiso 1 1 calc R U . . .
H32C H -0.897278 0.682652 -0.626396 0.056 Uiso 1 1 calc R U . . .
C33 C -0.7573(5) 0.6746(2) -0.4233(2) 0.0256(11) Uani 1 1 d . . . . .
C34 C -0.8231(5) 0.6274(2) -0.4014(2) 0.0305(12) Uani 1 1 d . . . . .
H34 H -0.843558 0.593119 -0.426572 0.037 Uiso 1 1 calc R U . . .
C35 C -0.8591(5) 0.6298(2) -0.3433(2) 0.0363(13) Uani 1 1 d . . . . .
H35 H -0.903372 0.597093 -0.328887 0.044 Uiso 1 1 calc R U . . .
C36 C -0.8311(5) 0.6795(2) -0.3059(2) 0.0358(13) Uani 1 1 d . . . . .
H36 H -0.856149 0.681083 -0.266075 0.043 Uiso 1 1 calc R U . . .
C37 C -0.7659(5) 0.7269(2) -0.3273(2) 0.0340(12) Uani 1 1 d . . . . .
H37 H -0.747353 0.761439 -0.302314 0.041 Uiso 1 1 calc R U . . .
C38 C -0.7276(5) 0.7241(2) -0.3853(2) 0.0310(12) Uani 1 1 d . . . . .
H38 H -0.680645 0.756262 -0.399097 0.037 Uiso 1 1 calc R U . . .
C39 C -0.7603(5) 0.6090(2) -0.5367(2) 0.0267(11) Uani 1 1 d . . . . .
C40 C -0.8981(5) 0.5966(2) -0.5485(2) 0.0350(13) Uani 1 1 d . . . . .
H40 H -0.957949 0.621843 -0.532216 0.042 Uiso 1 1 calc R U . . .
C41 C -0.9479(6) 0.5477(2) -0.5839(3) 0.0421(14) Uani 1 1 d . . . . .
H41 H -1.042038 0.540240 -0.592883 0.051 Uiso 1 1 calc R U . . .
C42 C -0.8619(6) 0.5101(2) -0.6061(3) 0.0434(14) Uani 1 1 d . . . . .
H42 H -0.896349 0.476322 -0.629694 0.052 Uiso 1 1 calc R U . . .
C43 C -0.7255(6) 0.5212(3) -0.5943(3) 0.0464(15) Uani 1 1 d . . . . .
H43 H -0.666322 0.495212 -0.609946 0.056 Uiso 1 1 calc R U . . .
C44 C -0.6739(5) 0.5706(2) -0.5592(2) 0.0341(13) Uani 1 1 d . . . . .
H44 H -0.579733 0.577977 -0.550883 0.041 Uiso 1 1 calc R U . . .
C45 C -0.3061(5) 0.5805(2) -0.3788(2) 0.0244(11) Uani 1 1 d . . . . .
C46 C -0.3546(5) 0.5701(2) -0.3237(2) 0.0274(11) Uani 1 1 d . . . . .
C47 C -0.2961(5) 0.5238(2) -0.2852(2) 0.0271(11) Uani 1 1 d . . . . .
H47 H -0.326433 0.516436 -0.247286 0.032 Uiso 1 1 calc R U . . .
C48 C -0.1955(5) 0.4883(2) -0.3005(2) 0.0273(11) Uani 1 1 d . . . . .
C49 C -0.1478(5) 0.5009(2) -0.3549(2) 0.0286(11) Uani 1 1 d . . . . .
H49 H -0.078202 0.477240 -0.365648 0.034 Uiso 1 1 calc R U . . .
C50 C -0.2002(5) 0.5472(2) -0.3935(2) 0.0255(11) Uani 1 1 d . . . . .
C51 C -0.4620(5) 0.6071(2) -0.3032(2) 0.0351(13) Uani 1 1 d . . . . .
H51A H -0.452606 0.648286 -0.315547 0.053 Uiso 1 1 calc R U . . .
H51B H -0.452123 0.604824 -0.257596 0.053 Uiso 1 1 calc R U . . .
H51C H -0.550988 0.592362 -0.323019 0.053 Uiso 1 1 calc R U . . .
C52 C -0.1424(6) 0.4368(2) -0.2586(3) 0.0385(13) Uani 1 1 d . . . . .
H52A H -0.097291 0.451608 -0.217632 0.058 Uiso 1 1 calc R U . . .
H52B H -0.078083 0.414271 -0.277642 0.058 Uiso 1 1 calc R U . . .
H52C H -0.217396 0.411132 -0.253442 0.058 Uiso 1 1 calc R U . . .
C53 C -0.1458(5) 0.5606(2) -0.4519(2) 0.0314(12) Uani 1 1 d . . . . .
H53A H -0.217047 0.554765 -0.488826 0.047 Uiso 1 1 calc R U . . .
H53B H -0.070434 0.534008 -0.454176 0.047 Uiso 1 1 calc R U . . .
H53C H -0.114526 0.601565 -0.450578 0.047 Uiso 1 1 calc R U . . .
Sc2 Sc -0.00022(8) 0.35848(4) 0.00892(4) 0.0234(2) Uani 1 1 d . . . . .
P2 P 0.20829(12) 0.27086(5) 0.01164(6) 0.0254(3) Uani 1 1 d . . . . .
O3 O -0.1378(3) 0.38479(13) -0.05870(14) 0.0248(7) Uani 1 1 d . . . . .
O4 O 0.0334(3) 0.40714(14) 0.08276(15) 0.0285(8) Uani 1 1 d . . . . .
N5 N 0.1911(4) 0.33658(16) -0.01599(18) 0.0258(9) Uani 1 1 d . . . . .
N6 N 0.0563(4) 0.26636(17) 0.02792(17) 0.0251(9) Uani 1 1 d . . . . .
N7 N 0.0419(4) 0.21513(17) 0.06112(18) 0.0271(9) Uani 1 1 d . . . . .
N8 N -0.0763(4) 0.21108(17) 0.07283(18) 0.0273(9) Uani 1 1 d . . . . .
C54 C -0.2515(5) 0.3961(2) -0.1023(2) 0.0234(10) Uani 1 1 d . . . . .
C55 C -0.3113(5) 0.4531(2) -0.1053(2) 0.0257(11) Uani 1 1 d . . . . .
C56 C -0.4288(5) 0.4616(2) -0.1494(2) 0.0283(11) Uani 1 1 d . . . . .
H56 H -0.471462 0.499152 -0.151692 0.034 Uiso 1 1 calc R U . . .
C57 C -0.4859(5) 0.4179(2) -0.1900(2) 0.0297(12) Uani 1 1 d . . . . .
H57 H -0.566706 0.425177 -0.219259 0.036 Uiso 1 1 calc R U . . .
C58 C -0.4247(5) 0.3634(2) -0.1877(2) 0.0288(11) Uani 1 1 d . . . . .
H58 H -0.462946 0.333747 -0.216481 0.035 Uiso 1 1 calc R U . . .
C59 C -0.3085(5) 0.3508(2) -0.1443(2) 0.0230(10) Uani 1 1 d . . . . .
C60 C -0.2450(5) 0.2889(2) -0.1444(2) 0.0277(11) Uani 1 1 d . . . . .
C61 C -0.3197(6) 0.2507(2) -0.1977(2) 0.0389(13) Uani 1 1 d . . . . .
H61A H -0.412335 0.244327 -0.192086 0.058 Uiso 1 1 calc R U . . .
H61B H -0.273942 0.212592 -0.197646 0.058 Uiso 1 1 calc R U . . .
H61C H -0.320823 0.270725 -0.237711 0.058 Uiso 1 1 calc R U . . .
C62 C -0.0988(5) 0.2931(2) -0.1543(2) 0.0342(12) Uani 1 1 d . . . . .
H62A H -0.096663 0.315179 -0.192782 0.051 Uiso 1 1 calc R U . . .
H62B H -0.063021 0.253346 -0.157711 0.051 Uiso 1 1 calc R U . . .
H62C H -0.043814 0.313605 -0.118657 0.051 Uiso 1 1 calc R U . . .
C63 C -0.2525(5) 0.2567(2) -0.0833(2) 0.0343(12) Uani 1 1 d . . . . .
H63A H -0.201620 0.278888 -0.047883 0.051 Uiso 1 1 calc R U . . .
H63B H -0.213989 0.217093 -0.084144 0.051 Uiso 1 1 calc R U . . .
H63C H -0.346735 0.253541 -0.078900 0.051 Uiso 1 1 calc R U . . .
C64 C -0.2472(5) 0.5058(2) -0.0660(2) 0.0282(11) Uani 1 1 d . . . . .
C65 C -0.3321(6) 0.5620(2) -0.0795(3) 0.0435(15) Uani 1 1 d . . . . .
H65A H -0.421936 0.554845 -0.070551 0.065 Uiso 1 1 calc R U . . .
H65B H -0.340052 0.572826 -0.123612 0.065 Uiso 1 1 calc R U . . .
H65C H -0.288594 0.594122 -0.052993 0.065 Uiso 1 1 calc R U . . .
C66 C -0.2332(6) 0.4942(2) 0.0044(2) 0.0367(13) Uani 1 1 d . . . . .
H66A H -0.202588 0.530220 0.027694 0.055 Uiso 1 1 calc R U . . .
H66B H -0.167551 0.462550 0.017079 0.055 Uiso 1 1 calc R U . . .
H66C H -0.320651 0.482292 0.013331 0.055 Uiso 1 1 calc R U . . .
C67 C -0.1109(5) 0.5191(2) -0.0832(3) 0.0370(13) Uani 1 1 d . . . . .
H67A H -0.122772 0.525442 -0.128418 0.055 Uiso 1 1 calc R U . . .
H67B H -0.049800 0.485781 -0.070981 0.055 Uiso 1 1 calc R U . . .
H67C H -0.072587 0.554771 -0.061118 0.055 Uiso 1 1 calc R U . . .
C68 C 0.0085(5) 0.4383(2) 0.1327(2) 0.0261(11) Uani 1 1 d . . . . .
C69 C 0.0905(5) 0.4882(2) 0.1539(2) 0.0301(12) Uani 1 1 d . . . . .
C70 C 0.0614(6) 0.5192(2) 0.2051(2) 0.0359(13) Uani 1 1 d . . . . .
H70 H 0.114765 0.552564 0.220183 0.043 Uiso 1 1 calc R U . . .
C71 C -0.0414(6) 0.5032(3) 0.2344(3) 0.0440(15) Uani 1 1 d . . . . .
H71 H -0.059530 0.525419 0.268785 0.053 Uiso 1 1 calc R U . . .
C72 C -0.1176(6) 0.4548(2) 0.2133(2) 0.0392(13) Uani 1 1 d . . . . .
H72 H -0.188033 0.443854 0.234226 0.047 Uiso 1 1 calc R U . . .
C73 C -0.0972(5) 0.4209(2) 0.1631(2) 0.0298(12) Uani 1 1 d . . . . .
C74 C 0.2020(5) 0.5113(2) 0.1207(2) 0.0350(13) Uani 1 1 d . . . . .
C75 C 0.2806(6) 0.5631(3) 0.1562(3) 0.0516(16) Uani 1 1 d . . . . .
H75A H 0.218545 0.595714 0.159311 0.077 Uiso 1 1 calc R U . . .
H75B H 0.349877 0.576462 0.133599 0.077 Uiso 1 1 calc R U . . .
H75C H 0.323296 0.550201 0.198310 0.077 Uiso 1 1 calc R U . . .
C76 C 0.1388(6) 0.5330(2) 0.0554(2) 0.0377(13) Uani 1 1 d . . . . .
H76A H 0.084469 0.501418 0.032407 0.057 Uiso 1 1 calc R U . . .
H76B H 0.210051 0.544452 0.033018 0.057 Uiso 1 1 calc R U . . .
H76C H 0.081393 0.567247 0.058751 0.057 Uiso 1 1 calc R U . . .
C77 C 0.3069(5) 0.4628(2) 0.1159(3) 0.0387(13) Uani 1 1 d . . . . .
H77A H 0.349465 0.449783 0.157961 0.058 Uiso 1 1 calc R U . . .
H77B H 0.375665 0.478678 0.094364 0.058 Uiso 1 1 calc R U . . .
H77C H 0.262035 0.429210 0.092227 0.058 Uiso 1 1 calc R U . . .
C78 C -0.1857(5) 0.3651(2) 0.1469(2) 0.0356(13) Uani 1 1 d . . . . .
C79 C -0.3266(8) 0.3755(4) 0.1603(5) 0.120(4) Uani 1 1 d . . . . .
H79A H -0.365545 0.410928 0.138074 0.180 Uiso 1 1 calc R U . . .
H79B H -0.320792 0.380905 0.205382 0.180 Uiso 1 1 calc R U . . .
H79C H -0.383750 0.341348 0.146054 0.180 Uiso 1 1 calc R U . . .
C80 C -0.1177(10) 0.3152(3) 0.1880(3) 0.092(3) Uani 1 1 d . . . . .
H80A H -0.172974 0.279453 0.180229 0.138 Uiso 1 1 calc R U . . .
H80B H -0.107545 0.326450 0.232133 0.138 Uiso 1 1 calc R U . . .
H80C H -0.028820 0.307507 0.178235 0.138 Uiso 1 1 calc R U . . .
C81 C -0.2082(5) 0.3434(2) 0.0790(2) 0.0341(12) Uani 1 1 d . . . . .
H81A H -0.284848 0.316158 0.071270 0.051 Uiso 1 1 calc R U . . .
H81B H -0.127274 0.322863 0.071871 0.051 Uiso 1 1 calc R U . . .
H81C H -0.226730 0.377162 0.050620 0.051 Uiso 1 1 calc R U . . .
C82 C 0.2821(5) 0.3674(2) -0.0522(2) 0.0285(11) Uani 1 1 d . . . . .
C83 C 0.2383(6) 0.4325(2) -0.0577(3) 0.0401(14) Uani 1 1 d . . . . .
H83A H 0.248443 0.449729 -0.015752 0.060 Uiso 1 1 calc R U . . .
H83B H 0.143860 0.435046 -0.078906 0.060 Uiso 1 1 calc R U . . .
H83C H 0.294623 0.454240 -0.081810 0.060 Uiso 1 1 calc R U . . .
C84 C 0.2639(5) 0.3420(2) -0.1185(2) 0.0368(13) Uani 1 1 d . . . . .
H84A H 0.169955 0.346692 -0.139731 0.055 Uiso 1 1 calc R U . . .
H84B H 0.287284 0.299939 -0.116127 0.055 Uiso 1 1 calc R U . . .
H84C H 0.322775 0.362966 -0.141900 0.055 Uiso 1 1 calc R U . . .
C85 C 0.4286(5) 0.3639(2) -0.0190(2) 0.0354(12) Uani 1 1 d . . . . .
H85A H 0.485205 0.384784 -0.043664 0.053 Uiso 1 1 calc R U . . .
H85B H 0.456324 0.322446 -0.014314 0.053 Uiso 1 1 calc R U . . .
H85C H 0.438572 0.382217 0.022397 0.053 Uiso 1 1 calc R U . . .
C86 C 0.3272(5) 0.2606(2) 0.0836(2) 0.0260(11) Uani 1 1 d . . . . .
C87 C 0.3161(5) 0.3000(2) 0.1324(2) 0.0286(11) Uani 1 1 d . . . . .
H87 H 0.257062 0.332867 0.124344 0.034 Uiso 1 1 calc R U . . .
C88 C 0.3909(5) 0.2911(2) 0.1922(2) 0.0337(12) Uani 1 1 d . . . . .
H88 H 0.382809 0.317685 0.224982 0.040 Uiso 1 1 calc R U . . .
C89 C 0.4773(5) 0.2433(2) 0.2038(2) 0.0355(13) Uani 1 1 d . . . . .
H89 H 0.527317 0.236884 0.244821 0.043 Uiso 1 1 calc R U . . .
C90 C 0.4914(5) 0.2053(2) 0.1567(2) 0.0356(13) Uani 1 1 d . . . . .
H90 H 0.552951 0.173339 0.164953 0.043 Uiso 1 1 calc R U . . .
C91 C 0.4157(5) 0.2133(2) 0.0969(2) 0.0308(12) Uani 1 1 d . . . . .
H91 H 0.424679 0.186235 0.064689 0.037 Uiso 1 1 calc R U . . .
C92 C 0.2378(5) 0.2131(2) -0.0410(2) 0.0274(11) Uani 1 1 d . . . . .
C93 C 0.3637(5) 0.2023(2) -0.0557(2) 0.0326(12) Uani 1 1 d . . . . .
H93 H 0.439080 0.225020 -0.036304 0.039 Uiso 1 1 calc R U . . .
C94 C 0.3804(6) 0.1587(2) -0.0985(3) 0.0405(14) Uani 1 1 d . . . . .
H94 H 0.466533 0.152218 -0.108470 0.049 Uiso 1 1 calc R U . . .
C95 C 0.2723(6) 0.1247(2) -0.1264(3) 0.0413(14) Uani 1 1 d . . . . .
H95 H 0.284179 0.094574 -0.155145 0.050 Uiso 1 1 calc R U . . .
C96 C 0.1461(6) 0.1345(2) -0.1124(2) 0.0399(14) Uani 1 1 d . . . . .
H96 H 0.071334 0.111534 -0.132047 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1293(5) 0.1781(2) -0.0697(2) 0.0339(12) Uani 1 1 d . . . . .
H97 H 0.043006 0.184231 -0.059832 0.041 Uiso 1 1 calc R U . . .
C98 C -0.0933(5) 0.1600(2) 0.1093(2) 0.0254(11) Uani 1 1 d . . . . .
C99 C -0.2166(5) 0.1312(2) 0.0913(2) 0.0276(11) Uani 1 1 d . . . . .
C100 C -0.2470(5) 0.0839(2) 0.1267(2) 0.0300(12) Uani 1 1 d . . . . .
H100 H -0.330483 0.063991 0.114284 0.036 Uiso 1 1 calc R U . . .
C101 C -0.1582(5) 0.0649(2) 0.1800(2) 0.0286(11) Uani 1 1 d . . . . .
C102 C -0.0362(5) 0.0942(2) 0.1966(2) 0.0261(11) Uani 1 1 d . . . . .
H102 H 0.025321 0.081511 0.232800 0.031 Uiso 1 1 calc R U . . .
C103 C -0.0001(5) 0.1416(2) 0.1620(2) 0.0248(11) Uani 1 1 d . . . . .
C104 C 0.1344(5) 0.1698(2) 0.1842(2) 0.0329(12) Uani 1 1 d . . . . .
H10D H 0.170068 0.157763 0.227387 0.049 Uiso 1 1 calc R U . . .
H10E H 0.124591 0.212856 0.182257 0.049 Uiso 1 1 calc R U . . .
H10F H 0.196516 0.157333 0.157312 0.049 Uiso 1 1 calc R U . . .
C105 C -0.3147(5) 0.1513(2) 0.0336(2) 0.0341(12) Uani 1 1 d . . . . .
H10G H -0.272879 0.147351 -0.003150 0.051 Uiso 1 1 calc R U . . .
H10H H -0.338685 0.192731 0.038559 0.051 Uiso 1 1 calc R U . . .
H10I H -0.396029 0.126912 0.028083 0.051 Uiso 1 1 calc R U . . .
C106 C -0.1947(6) 0.0150(2) 0.2187(2) 0.0368(13) Uani 1 1 d . . . . .
H10J H -0.203041 -0.021481 0.194071 0.055 Uiso 1 1 calc R U . . .
H10K H -0.280573 0.023669 0.231159 0.055 Uiso 1 1 calc R U . . .
H10L H -0.124258 0.010189 0.256120 0.055 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 '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
O1 Sc1 P1 131.80(10) . . ?
O1 Sc1 N1 114.62(14) . . ?
O1 Sc1 N2 127.74(14) . . ?
O1 Sc1 C26 87.64(14) . . ?
O2 Sc1 P1 110.29(10) . . ?
O2 Sc1 O1 115.72(14) . . ?
O2 Sc1 N1 108.02(14) . . ?
O2 Sc1 N2 111.81(14) . . ?
O2 Sc1 C26 70.87(14) . . ?
N1 Sc1 P1 33.28(10) . . ?
N1 Sc1 N2 67.52(14) . . ?
N1 Sc1 C26 153.87(15) . . ?
N2 Sc1 P1 34.63(10) . . ?
N2 Sc1 C26 88.30(14) . . ?
C26 Sc1 P1 121.27(11) . . ?
N1 P1 Sc1 47.67(14) . . ?
N1 P1 N2 96.5(2) . . ?
N1 P1 C33 116.8(2) . . ?
N1 P1 C39 117.2(2) . . ?
N2 P1 Sc1 49.48(14) . . ?
N2 P1 C33 107.6(2) . . ?
N2 P1 C39 111.9(2) . . ?
C33 P1 Sc1 118.18(16) . . ?
C39 P1 Sc1 135.05(16) . . ?
C39 P1 C33 106.2(2) . . ?
C1 O1 Sc1 168.6(3) . . ?
C15 O2 Sc1 159.0(3) . . ?
P1 N1 Sc1 99.05(18) . . ?
C29 N1 Sc1 133.2(3) . . ?
C29 N1 P1 127.5(3) . . ?
P1 N2 Sc1 95.89(18) . . ?
N3 N2 Sc1 148.0(3) . . ?
N3 N2 P1 112.3(3) . . ?
N4 N3 N2 113.1(4) . . ?
N3 N4 C45 112.4(4) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 119.9(4) . . ?
C2 C1 C6 121.2(4) . . ?
C1 C2 C11 123.4(4) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C11 119.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 123.4(4) . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 C7 119.3(4) . . ?
C6 C7 C8 112.8(4) . . ?
C6 C7 C9 111.2(4) . . ?
C6 C7 C10 109.9(4) . . ?
C8 C7 C9 105.8(4) . . ?
C8 C7 C10 106.4(4) . . ?
C10 C7 C9 110.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 111.8(4) . . ?
C13 C11 C2 109.7(4) . . ?
C13 C11 C12 106.4(4) . . ?
C14 C11 C2 111.4(4) . . ?
C14 C11 C12 106.8(4) . . ?
C14 C11 C13 110.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 120.5(4) . . ?
O2 C15 C20 118.3(4) . . ?
C16 C15 C20 121.2(4) . . ?
C15 C16 C17 117.5(5) . . ?
C15 C16 C25 128.0(4) . . ?
C17 C16 C25 114.5(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C21 122.5(4) . . ?
C19 C20 C15 117.4(5) . . ?
C19 C20 C21 120.0(5) . . ?
C20 C21 C22 109.9(4) . . ?
C20 C21 C24 111.9(5) . . ?
C22 C21 C24 106.1(4) . . ?
C23 C21 C20 112.4(4) . . ?
C23 C21 C22 110.0(5) . . ?
C23 C21 C24 106.3(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C16 117.3(4) . . ?
C26 C25 C27 105.5(4) . . ?
C26 C25 C28 106.7(4) . . ?
C27 C25 C16 109.1(4) . . ?
C28 C25 C16 108.2(4) . . ?
C28 C25 C27 109.8(4) . . ?
Sc1 C26 H26A 49.6 . . ?
Sc1 C26 H26B 127.1 . . ?
Sc1 C26 H26C 60.0 . . ?
C25 C26 Sc1 123.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 111.3(4) . . ?
N1 C29 C31 106.6(4) . . ?
N1 C29 C32 112.2(4) . . ?
C30 C29 C31 108.8(4) . . ?
C30 C29 C32 110.3(4) . . ?
C32 C29 C31 107.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 124.7(4) . . ?
C38 C33 P1 116.6(4) . . ?
C38 C33 C34 118.5(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(5) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.7(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P1 121.2(4) . . ?
C44 C39 P1 119.8(4) . . ?
C44 C39 C40 119.0(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.0(5) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 N4 123.7(4) . . ?
C50 C45 N4 115.1(4) . . ?
C50 C45 C46 121.1(4) . . ?
C45 C46 C51 123.6(4) . . ?
C47 C46 C45 117.4(4) . . ?
C47 C46 C51 118.9(4) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.3(4) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 118.5(4) . . ?
C47 C48 C52 119.6(4) . . ?
C49 C48 C52 122.0(5) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C53 120.3(4) . . ?
C49 C50 C45 119.3(4) . . ?
C49 C50 C53 120.3(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O3 Sc2 P2 130.45(10) . . ?
O3 Sc2 O4 116.68(14) . . ?
O3 Sc2 N5 115.50(14) . . ?
O3 Sc2 N6 124.63(14) . . ?
O3 Sc2 C81 86.97(14) . . ?
O4 Sc2 P2 111.47(10) . . ?
O4 Sc2 N5 108.56(14) . . ?
O4 Sc2 N6 113.05(14) . . ?
O4 Sc2 C81 69.54(13) . . ?
N5 Sc2 P2 33.21(10) . . ?
N5 Sc2 N6 67.32(14) . . ?
N5 Sc2 C81 153.49(15) . . ?
N6 Sc2 P2 34.47(10) . . ?
N6 Sc2 C81 88.70(15) . . ?
C81 Sc2 P2 121.25(11) . . ?
N5 P2 Sc2 47.82(14) . . ?
N5 P2 N6 95.8(2) . . ?
N5 P2 C86 117.0(2) . . ?
N5 P2 C92 117.1(2) . . ?
N6 P2 Sc2 48.54(14) . . ?
N6 P2 C86 107.4(2) . . ?
N6 P2 C92 111.7(2) . . ?
C86 P2 Sc2 118.03(16) . . ?
C86 P2 C92 107.2(2) . . ?
C92 P2 Sc2 134.12(16) . . ?
C54 O3 Sc2 168.9(3) . . ?
C68 O4 Sc2 159.3(3) . . ?
P2 N5 Sc2 98.97(18) . . ?
C82 N5 Sc2 134.1(3) . . ?
C82 N5 P2 126.8(3) . . ?
P2 N6 Sc2 96.98(18) . . ?
N7 N6 Sc2 147.9(3) . . ?
N7 N6 P2 111.1(3) . . ?
N8 N7 N6 111.2(4) . . ?
N7 N8 C98 112.8(4) . . ?
O3 C54 C55 119.8(4) . . ?
O3 C54 C59 119.7(4) . . ?
C55 C54 C59 120.6(4) . . ?
C54 C55 C64 123.3(4) . . ?
C56 C55 C54 117.3(4) . . ?
C56 C55 C64 119.2(4) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.6(5) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.7(5) . . ?
C59 C58 H58 119.1 . . ?
C54 C59 C60 122.6(4) . . ?
C58 C59 C54 118.4(4) . . ?
C58 C59 C60 119.0(4) . . ?
C61 C60 C59 111.7(4) . . ?
C61 C60 C62 106.1(4) . . ?
C61 C60 C63 106.9(4) . . ?
C62 C60 C59 110.8(4) . . ?
C63 C60 C59 110.0(4) . . ?
C63 C60 C62 111.2(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C55 112.2(4) . . ?
C65 C64 C66 105.9(4) . . ?
C66 C64 C55 111.7(4) . . ?
C67 C64 C55 108.8(4) . . ?
C67 C64 C65 106.8(4) . . ?
C67 C64 C66 111.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C68 C69 118.9(4) . . ?
O4 C68 C73 120.0(4) . . ?
C73 C68 C69 121.0(4) . . ?
C68 C69 C74 123.4(4) . . ?
C70 C69 C68 117.2(5) . . ?
C70 C69 C74 119.3(4) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(5) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(5) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 118.4 . . ?
C71 C72 C73 123.3(5) . . ?
C73 C72 H72 118.4 . . ?
C68 C73 C78 125.2(4) . . ?
C72 C73 C68 117.1(5) . . ?
C72 C73 C78 117.6(4) . . ?
C69 C74 C77 111.4(4) . . ?
C75 C74 C69 112.2(5) . . ?
C75 C74 C77 106.3(4) . . ?
C76 C74 C69 109.4(4) . . ?
C76 C74 C75 107.7(4) . . ?
C76 C74 C77 109.6(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C73 110.5(5) . . ?
C79 C78 C81 105.3(5) . . ?
C80 C78 C73 107.3(5) . . ?
C80 C78 C79 109.6(7) . . ?
C80 C78 C81 107.2(5) . . ?
C81 C78 C73 116.9(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Sc2 C81 H81A 128.7 . . ?
Sc2 C81 H81B 41.0 . . ?
Sc2 C81 H81C 68.8 . . ?
C78 C81 Sc2 119.4(3) . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N5 C82 C83 106.9(4) . . ?
N5 C82 C84 110.3(4) . . ?
N5 C82 C85 111.5(4) . . ?
C84 C82 C83 108.0(4) . . ?
C85 C82 C83 109.1(4) . . ?
C85 C82 C84 110.9(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 P2 116.0(4) . . ?
C91 C86 P2 125.2(4) . . ?
C91 C86 C87 118.3(4) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.5(5) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.7(5) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.7(5) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(5) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.8(5) . . ?
C90 C91 H91 119.6 . . ?
C93 C92 P2 123.1(4) . . ?
C93 C92 C97 118.0(5) . . ?
C97 C92 P2 118.9(4) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 C92 121.0(5) . . ?
C94 C93 H93 119.5 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.1(5) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.1 . . ?
C95 C96 C97 119.9(5) . . ?
C97 C96 H96 120.1 . . ?
C92 C97 H97 119.5 . . ?
C96 C97 C92 121.0(5) . . ?
C96 C97 H97 119.5 . . ?
C99 C98 N8 114.7(4) . . ?
C99 C98 C103 121.0(4) . . ?
C103 C98 N8 124.1(4) . . ?
C98 C99 C105 120.1(4) . . ?
C100 C99 C98 119.1(4) . . ?
C100 C99 C105 120.9(4) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(5) . . ?
C101 C100 H100 119.2 . . ?
C100 C101 C106 120.8(5) . . ?
C102 C101 C100 118.0(4) . . ?
C102 C101 C106 121.2(4) . . ?
C101 C102 H102 118.7 . . ?
C101 C102 C103 122.6(4) . . ?
C103 C102 H102 118.7 . . ?
C98 C103 C104 124.2(4) . . ?
C102 C103 C98 117.7(4) . . ?
C102 C103 C104 118.1(4) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C99 C105 H10G 109.5 . . ?
C99 C105 H10H 109.5 . . ?
C99 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C101 C106 H10J 109.5 . . ?
C101 C106 H10K 109.5 . . ?
C101 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 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 P1 2.8846(15) . ?
Sc1 O1 1.913(3) . ?
Sc1 O2 1.909(3) . ?
Sc1 N1 2.159(4) . ?
Sc1 N2 2.205(4) . ?
Sc1 C26 2.782(5) . ?
P1 N1 1.603(4) . ?
P1 N2 1.648(4) . ?
P1 C33 1.803(5) . ?
P1 C39 1.794(5) . ?
O1 C1 1.371(5) . ?
O2 C15 1.374(5) . ?
N1 C29 1.499(6) . ?
N2 N3 1.370(5) . ?
N3 N4 1.266(5) . ?
N4 C45 1.438(6) . ?
C1 C2 1.416(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.402(7) . ?
C2 C11 1.544(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C7 1.533(7) . ?
C7 C8 1.536(7) . ?
C7 C9 1.546(7) . ?
C7 C10 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.542(7) . ?
C11 C13 1.534(7) . ?
C11 C14 1.528(7) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(7) . ?
C15 C20 1.433(7) . ?
C16 C17 1.404(7) . ?
C16 C25 1.547(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C20 C21 1.528(7) . ?
C21 C22 1.536(7) . ?
C21 C23 1.523(7) . ?
C21 C24 1.546(7) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(7) . ?
C25 C27 1.546(7) . ?
C25 C28 1.541(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(7) . ?
C29 C31 1.534(7) . ?
C29 C32 1.532(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(7) . ?
C33 C38 1.391(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(7) . ?
C39 C44 1.389(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C45 C50 1.398(7) . ?
C46 C47 1.401(7) . ?
C46 C51 1.508(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 C49 1.392(7) . ?
C48 C52 1.514(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(7) . ?
C50 C53 1.512(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Sc2 P2 2.8901(15) . ?
Sc2 O3 1.916(3) . ?
Sc2 O4 1.925(3) . ?
Sc2 N5 2.168(4) . ?
Sc2 N6 2.182(4) . ?
Sc2 C81 2.852(5) . ?
P2 N5 1.603(4) . ?
P2 N6 1.648(4) . ?
P2 C86 1.798(5) . ?
P2 C92 1.802(5) . ?
O3 C54 1.367(5) . ?
O4 C68 1.362(6) . ?
N5 C82 1.498(6) . ?
N6 N7 1.390(5) . ?
N7 N8 1.274(5) . ?
N8 C98 1.433(6) . ?
C54 C55 1.421(7) . ?
C54 C59 1.421(6) . ?
C55 C56 1.391(6) . ?
C55 C64 1.538(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(6) . ?
C59 C60 1.543(7) . ?
C60 C61 1.527(7) . ?
C60 C62 1.539(7) . ?
C60 C63 1.532(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.532(7) . ?
C64 C66 1.536(7) . ?
C64 C67 1.529(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.424(7) . ?
C68 C73 1.419(7) . ?
C69 C70 1.398(7) . ?
C69 C74 1.545(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.368(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(7) . ?
C73 C78 1.550(7) . ?
C74 C75 1.540(7) . ?
C74 C76 1.526(7) . ?
C74 C77 1.546(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.529(8) . ?
C78 C80 1.521(8) . ?
C78 C81 1.533(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.537(7) . ?
C82 C84 1.531(7) . ?
C82 C85 1.521(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.409(7) . ?
C86 C91 1.390(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.367(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(7) . ?
C92 C97 1.401(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.379(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.389(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.396(7) . ?
C98 C103 1.402(7) . ?
C99 C100 1.391(7) . ?
C99 C105 1.513(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.391(7) . ?
C101 C102 1.387(7) . ?
C101 C106 1.499(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.400(6) . ?
C103 C104 1.497(7) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 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
Sc1 P1 N1 C29 175.2(5) . . . . ?
Sc1 P1 N2 N3 164.5(4) . . . . ?
Sc1 P1 C33 C34 -162.8(4) . . . . ?
Sc1 P1 C33 C38 11.9(4) . . . . ?
Sc1 P1 C39 C40 -135.6(3) . . . . ?
Sc1 P1 C39 C44 42.2(5) . . . . ?
Sc1 O1 C1 C2 64.0(17) . . . . ?
Sc1 O1 C1 C6 -115.9(15) . . . . ?
Sc1 O2 C15 C16 -3.1(11) . . . . ?
Sc1 O2 C15 C20 177.5(6) . . . . ?
Sc1 N1 C29 C30 -131.3(4) . . . . ?
Sc1 N1 C29 C31 -12.8(6) . . . . ?
Sc1 N1 C29 C32 104.4(5) . . . . ?
Sc1 N2 N3 N4 -30.9(7) . . . . ?
P1 N1 C29 C30 55.2(6) . . . . ?
P1 N1 C29 C31 173.7(4) . . . . ?
P1 N1 C29 C32 -69.0(5) . . . . ?
P1 N2 N3 N4 179.2(3) . . . . ?
P1 C33 C34 C35 175.2(4) . . . . ?
P1 C33 C38 C37 -176.7(4) . . . . ?
P1 C39 C40 C41 175.9(4) . . . . ?
P1 C39 C44 C43 -176.6(4) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
O1 C1 C2 C11 -0.6(7) . . . . ?
O1 C1 C6 C5 177.8(4) . . . . ?
O1 C1 C6 C7 -4.0(7) . . . . ?
O2 C15 C16 C17 -176.7(4) . . . . ?
O2 C15 C16 C25 2.5(7) . . . . ?
O2 C15 C20 C19 174.5(4) . . . . ?
O2 C15 C20 C21 -10.5(7) . . . . ?
N1 P1 N2 Sc1 8.5(2) . . . . ?
N1 P1 N2 N3 173.0(3) . . . . ?
N1 P1 C33 C34 143.0(4) . . . . ?
N1 P1 C33 C38 -42.3(4) . . . . ?
N1 P1 C39 C40 -79.4(4) . . . . ?
N1 P1 C39 C44 98.4(4) . . . . ?
N2 P1 N1 Sc1 -8.8(2) . . . . ?
N2 P1 N1 C29 166.4(4) . . . . ?
N2 P1 C33 C34 -109.9(4) . . . . ?
N2 P1 C33 C38 64.8(4) . . . . ?
N2 P1 C39 C40 170.5(4) . . . . ?
N2 P1 C39 C44 -11.7(5) . . . . ?
N2 N3 N4 C45 179.6(4) . . . . ?
N3 N4 C45 C46 -48.6(6) . . . . ?
N3 N4 C45 C50 134.9(4) . . . . ?
N4 C45 C46 C47 -178.6(4) . . . . ?
N4 C45 C46 C51 -0.6(7) . . . . ?
N4 C45 C50 C49 -179.4(4) . . . . ?
N4 C45 C50 C53 -1.0(6) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C11 C12 177.3(5) . . . . ?
C1 C2 C11 C13 -65.0(6) . . . . ?
C1 C2 C11 C14 57.9(6) . . . . ?
C1 C6 C7 C8 -178.0(5) . . . . ?
C1 C6 C7 C9 63.4(6) . . . . ?
C1 C6 C7 C10 -59.5(6) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C1 C6 C7 176.0(4) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
C3 C2 C11 C12 -4.1(7) . . . . ?
C3 C2 C11 C13 113.7(5) . . . . ?
C3 C2 C11 C14 -123.4(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C7 -176.9(5) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C9 -118.5(5) . . . . ?
C5 C6 C7 C10 118.6(5) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C1 C2 C11 179.3(4) . . . . ?
C11 C2 C3 C4 -177.0(5) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C25 C26 6.8(7) . . . . ?
C15 C16 C25 C27 126.7(5) . . . . ?
C15 C16 C25 C28 -113.9(5) . . . . ?
C15 C20 C21 C22 -56.6(6) . . . . ?
C15 C20 C21 C23 66.2(6) . . . . ?
C15 C20 C21 C24 -174.2(5) . . . . ?
C16 C15 C20 C19 -4.9(7) . . . . ?
C16 C15 C20 C21 170.1(4) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C16 C25 C26 Sc1 -13.5(6) . . . . ?
C17 C16 C25 C26 -174.0(4) . . . . ?
C17 C16 C25 C27 -54.1(5) . . . . ?
C17 C16 C25 C28 65.3(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C15 3.6(7) . . . . ?
C18 C19 C20 C21 -171.6(5) . . . . ?
C19 C20 C21 C22 118.3(5) . . . . ?
C19 C20 C21 C23 -118.9(5) . . . . ?
C19 C20 C21 C24 0.7(7) . . . . ?
C20 C15 C16 C17 2.7(7) . . . . ?
C20 C15 C16 C25 -178.1(4) . . . . ?
C25 C16 C17 C18 -178.3(5) . . . . ?
C27 C25 C26 Sc1 -135.3(4) . . . . ?
C28 C25 C26 Sc1 108.0(4) . . . . ?
C33 P1 N1 Sc1 104.8(2) . . . . ?
C33 P1 N1 C29 -80.0(4) . . . . ?
C33 P1 N2 Sc1 -112.4(2) . . . . ?
C33 P1 N2 N3 52.2(4) . . . . ?
C33 P1 C39 C40 53.3(4) . . . . ?
C33 P1 C39 C44 -128.9(4) . . . . ?
C33 C34 C35 C36 0.4(8) . . . . ?
C34 C33 C38 C37 -1.6(7) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C36 C37 C38 C33 1.9(8) . . . . ?
C38 C33 C34 C35 0.5(7) . . . . ?
C39 P1 N1 Sc1 -127.4(2) . . . . ?
C39 P1 N1 C29 47.7(5) . . . . ?
C39 P1 N2 Sc1 131.32(19) . . . . ?
C39 P1 N2 N3 -64.2(3) . . . . ?
C39 P1 C33 C34 10.0(5) . . . . ?
C39 P1 C33 C38 -175.2(4) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C39 C44 C43 1.2(7) . . . . ?
C40 C41 C42 C43 -1.1(9) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C39 -0.5(8) . . . . ?
C44 C39 C40 C41 -1.9(7) . . . . ?
C45 C46 C47 C48 -1.1(7) . . . . ?
C46 C45 C50 C49 3.9(7) . . . . ?
C46 C45 C50 C53 -177.7(4) . . . . ?
C46 C47 C48 C49 2.6(7) . . . . ?
C46 C47 C48 C52 -176.5(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C48 C49 C50 C45 -2.4(7) . . . . ?
C48 C49 C50 C53 179.2(4) . . . . ?
C50 C45 C46 C47 -2.2(7) . . . . ?
C50 C45 C46 C51 175.7(5) . . . . ?
C51 C46 C47 C48 -179.1(5) . . . . ?
C52 C48 C49 C50 178.2(5) . . . . ?
Sc2 P2 N5 C82 -175.8(5) . . . . ?
Sc2 P2 N6 N7 -164.2(4) . . . . ?
Sc2 P2 C86 C87 -5.1(4) . . . . ?
Sc2 P2 C86 C91 166.5(4) . . . . ?
Sc2 P2 C92 C93 136.0(4) . . . . ?
Sc2 P2 C92 C97 -42.5(5) . . . . ?
Sc2 O3 C54 C55 115.1(15) . . . . ?
Sc2 O3 C54 C59 -65.3(17) . . . . ?
Sc2 O4 C68 C69 -150.3(7) . . . . ?
Sc2 O4 C68 C73 30.0(11) . . . . ?
Sc2 N5 C82 C83 16.0(6) . . . . ?
Sc2 N5 C82 C84 -101.1(5) . . . . ?
Sc2 N5 C82 C85 135.1(4) . . . . ?
Sc2 N6 N7 N8 31.7(7) . . . . ?
P2 N5 C82 C83 -169.8(4) . . . . ?
P2 N5 C82 C84 73.1(5) . . . . ?
P2 N5 C82 C85 -50.7(5) . . . . ?
P2 N6 N7 N8 -178.9(3) . . . . ?
P2 C86 C87 C88 171.5(4) . . . . ?
P2 C86 C91 C90 -171.5(4) . . . . ?
P2 C92 C93 C94 -177.5(4) . . . . ?
P2 C92 C97 C96 177.5(4) . . . . ?
O3 C54 C55 C56 -178.4(4) . . . . ?
O3 C54 C55 C64 6.2(7) . . . . ?
O3 C54 C59 C58 179.4(4) . . . . ?
O3 C54 C59 C60 -1.7(6) . . . . ?
O4 C68 C69 C70 179.7(4) . . . . ?
O4 C68 C69 C74 3.6(7) . . . . ?
O4 C68 C73 C72 -179.6(4) . . . . ?
O4 C68 C73 C78 4.2(7) . . . . ?
N5 P2 N6 Sc2 -8.31(19) . . . . ?
N5 P2 N6 N7 -172.5(3) . . . . ?
N5 P2 C86 C87 49.3(4) . . . . ?
N5 P2 C86 C91 -139.1(4) . . . . ?
N5 P2 C92 C93 79.7(5) . . . . ?
N5 P2 C92 C97 -98.8(4) . . . . ?
N6 P2 N5 Sc2 8.41(19) . . . . ?
N6 P2 N5 C82 -167.4(4) . . . . ?
N6 P2 C86 C87 -56.9(4) . . . . ?
N6 P2 C86 C91 114.8(4) . . . . ?
N6 P2 C92 C93 -171.4(4) . . . . ?
N6 P2 C92 C97 10.1(5) . . . . ?
N6 N7 N8 C98 -177.5(4) . . . . ?
N7 N8 C98 C99 -139.7(4) . . . . ?
N7 N8 C98 C103 44.8(6) . . . . ?
N8 C98 C99 C100 -175.1(4) . . . . ?
N8 C98 C99 C105 5.4(6) . . . . ?
N8 C98 C103 C102 173.9(4) . . . . ?
N8 C98 C103 C104 -5.2(7) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C54 C55 C64 C65 179.0(5) . . . . ?
C54 C55 C64 C66 -62.2(6) . . . . ?
C54 C55 C64 C67 61.1(6) . . . . ?
C54 C59 C60 C61 -175.2(4) . . . . ?
C54 C59 C60 C62 -57.1(6) . . . . ?
C54 C59 C60 C63 66.3(5) . . . . ?
C55 C54 C59 C58 -0.9(7) . . . . ?
C55 C54 C59 C60 178.0(4) . . . . ?
C55 C56 C57 C58 -0.6(7) . . . . ?
C56 C55 C64 C65 3.7(6) . . . . ?
C56 C55 C64 C66 122.4(5) . . . . ?
C56 C55 C64 C67 -114.2(5) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C57 C58 C59 C54 -1.0(7) . . . . ?
C57 C58 C59 C60 -179.9(4) . . . . ?
C58 C59 C60 C61 3.7(6) . . . . ?
C58 C59 C60 C62 121.8(5) . . . . ?
C58 C59 C60 C63 -114.8(5) . . . . ?
C59 C54 C55 C56 2.0(7) . . . . ?
C59 C54 C55 C64 -173.4(4) . . . . ?
C64 C55 C56 C57 174.4(4) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C68 C69 C74 C75 -176.2(5) . . . . ?
C68 C69 C74 C76 64.3(6) . . . . ?
C68 C69 C74 C77 -57.1(6) . . . . ?
C68 C73 C78 C79 -149.6(6) . . . . ?
C68 C73 C78 C80 91.0(6) . . . . ?
C68 C73 C78 C81 -29.2(7) . . . . ?
C69 C68 C73 C72 0.7(7) . . . . ?
C69 C68 C73 C78 -175.5(5) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
C70 C69 C74 C75 7.7(7) . . . . ?
C70 C69 C74 C76 -111.8(5) . . . . ?
C70 C69 C74 C77 126.9(5) . . . . ?
C70 C71 C72 C73 -0.6(9) . . . . ?
C71 C72 C73 C68 -0.1(8) . . . . ?
C71 C72 C73 C78 176.4(5) . . . . ?
C72 C73 C78 C79 34.2(7) . . . . ?
C72 C73 C78 C80 -85.2(6) . . . . ?
C72 C73 C78 C81 154.6(5) . . . . ?
C73 C68 C69 C70 -0.6(7) . . . . ?
C73 C68 C69 C74 -176.7(4) . . . . ?
C73 C78 C81 Sc2 32.9(6) . . . . ?
C74 C69 C70 C71 176.1(5) . . . . ?
C79 C78 C81 Sc2 155.9(5) . . . . ?
C80 C78 C81 Sc2 -87.4(5) . . . . ?
C86 P2 N5 Sc2 -104.5(2) . . . . ?
C86 P2 N5 C82 79.7(4) . . . . ?
C86 P2 N6 Sc2 112.3(2) . . . . ?
C86 P2 N6 N7 -51.8(3) . . . . ?
C86 P2 C92 C93 -54.0(5) . . . . ?
C86 P2 C92 C97 127.5(4) . . . . ?
C86 C87 C88 C89 0.3(7) . . . . ?
C87 C86 C91 C90 -0.1(7) . . . . ?
C87 C88 C89 C90 1.0(8) . . . . ?
C88 C89 C90 C91 -1.9(8) . . . . ?
C89 C90 C91 C86 1.4(8) . . . . ?
C91 C86 C87 C88 -0.8(7) . . . . ?
C92 P2 N5 Sc2 126.3(2) . . . . ?
C92 P2 N5 C82 -49.5(4) . . . . ?
C92 P2 N6 Sc2 -130.45(19) . . . . ?
C92 P2 N6 N7 65.4(3) . . . . ?
C92 P2 C86 C87 -177.0(4) . . . . ?
C92 P2 C86 C91 -5.4(5) . . . . ?
C92 C93 C94 C95 -0.9(8) . . . . ?
C93 C92 C97 C96 -1.0(7) . . . . ?
C93 C94 C95 C96 0.8(8) . . . . ?
C94 C95 C96 C97 -0.9(8) . . . . ?
C95 C96 C97 C92 1.0(8) . . . . ?
C97 C92 C93 C94 1.0(7) . . . . ?
C98 C99 C100 C101 0.7(7) . . . . ?
C99 C98 C103 C102 -1.3(7) . . . . ?
C99 C98 C103 C104 179.6(5) . . . . ?
C99 C100 C101 C102 -1.0(7) . . . . ?
C99 C100 C101 C106 178.1(5) . . . . ?
C100 C101 C102 C103 0.2(7) . . . . ?
C101 C102 C103 C98 1.0(7) . . . . ?
C101 C102 C103 C104 -179.9(4) . . . . ?
C103 C98 C99 C100 0.5(7) . . . . ?
C103 C98 C99 C105 -179.0(4) . . . . ?
C105 C99 C100 C101 -179.8(5) . . . . ?
C106 C101 C102 C103 -178.9(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.987(10)
2 0.013(10)
