#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:39:34 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302794 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/50/1575083.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_1575083
loop_
_publ_author_name
'You, Fen'
'Zhao, Yanan'
'Shi, Xiaochao'
_publ_section_title
;
 Octahydrofluorenyl rare-earth metal-catalyzed simultaneous chain-growth
 and step-growth polymerization of para-methoxystyrene
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3650
_journal_page_last               3660
_journal_paper_doi               10.1039/D5PY00591D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C32 H43 N2 Sc'
_chemical_formula_weight         500.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-10-23 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.426(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.035(3)
_cell_length_b                   10.1418(8)
_cell_length_c                   16.1052(15)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.38
_cell_volume                     5429.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.381
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+8.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             5551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00591d2.cif
_cod_data_source_block           mo_211201b_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575083--1575086.cif.'
_cod_original_cell_volume        5429.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575083
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.38010(2) 0.26216(3) 0.45032(2) 0.01911(10) Uani 1 1 d . . . . .
N1 N 0.32656(5) 0.40492(15) 0.46888(10) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.38003(5) 0.02000(16) 0.45755(11) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.41207(5) 0.45694(18) 0.40389(13) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.41355(5) 0.35535(18) 0.34503(11) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.39646(6) 0.3574(2) 0.24690(12) 0.0295(4) Uani 1 1 d . . . . .
H3A H 0.367139 0.373903 0.229638 0.035 Uiso 1 1 calc R U . . .
H3B H 0.408886 0.430356 0.223690 0.035 Uiso 1 1 calc R U . . .
C4 C 0.40389(8) 0.2295(3) 0.20752(15) 0.0491(6) Uani 1 1 d . . . . .
H4A H 0.384378 0.162834 0.214002 0.059 Uiso 1 1 calc R U . . .
H4B H 0.399300 0.242401 0.144174 0.059 Uiso 1 1 calc R U . . .
C5 C 0.44568(8) 0.1787(3) 0.24941(16) 0.0520(7) Uani 1 1 d . . . . .
H5A H 0.465147 0.245599 0.243088 0.062 Uiso 1 1 calc R U . . .
H5B H 0.449504 0.098136 0.218215 0.062 Uiso 1 1 calc R U . . .
C6 C 0.45471(7) 0.1464(2) 0.34683(14) 0.0364(5) Uani 1 1 d . . . . .
H6A H 0.441181 0.063014 0.353151 0.044 Uiso 1 1 calc R U . . .
H6B H 0.484043 0.134471 0.374584 0.044 Uiso 1 1 calc R U . . .
C7 C 0.44003(5) 0.25658(18) 0.39176(12) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.45498(5) 0.2966(2) 0.48066(12) 0.0277(4) Uani 1 1 d D . . . .
C9 C 0.4912(4) 0.2494(14) 0.5553(7) 0.035(2) Uani 0.62(3) 1 d . U P A 1
H9A H 0.515736 0.257204 0.537741 0.041 Uiso 0.62(3) 1 calc R U P A 1
H9B H 0.487591 0.155236 0.567292 0.041 Uiso 0.62(3) 1 calc R U P A 1
C10 C 0.4966(3) 0.3300(17) 0.6391(7) 0.041(2) Uani 0.62(3) 1 d . U P A 1
H10A H 0.476406 0.301111 0.666460 0.049 Uiso 0.62(3) 1 calc R U P A 1
H10B H 0.523626 0.311927 0.680943 0.049 Uiso 0.62(3) 1 calc R U P A 1
C11 C 0.4922(3) 0.4772(17) 0.6220(8) 0.042(2) Uani 0.62(3) 1 d . U P A 1
H11A H 0.510472 0.505425 0.589345 0.051 Uiso 0.62(3) 1 calc R U P A 1
H11B H 0.499952 0.525171 0.678452 0.051 Uiso 0.62(3) 1 calc R U P A 1
C12 C 0.4482(4) 0.5115(14) 0.5685(8) 0.0343(19) Uani 0.62(3) 1 d . U P A 1
H12A H 0.430004 0.495160 0.603492 0.041 Uiso 0.62(3) 1 calc R U P A 1
H12B H 0.445951 0.605217 0.550375 0.041 Uiso 0.62(3) 1 calc R U P A 1
C9' C 0.4864(6) 0.217(2) 0.5482(12) 0.033(3) Uani 0.38(3) 1 d D U P A 2
H9'1 H 0.475696 0.127705 0.552021 0.039 Uiso 0.38(3) 1 calc R U P A 2
H9'2 H 0.510528 0.207502 0.529205 0.039 Uiso 0.38(3) 1 calc R U P A 2
C10' C 0.4983(6) 0.281(2) 0.6371(12) 0.037(3) Uani 0.38(3) 1 d D U P A 2
H10C H 0.525929 0.252843 0.671071 0.044 Uiso 0.38(3) 1 calc R U P A 2
H10D H 0.479920 0.250603 0.669010 0.044 Uiso 0.38(3) 1 calc R U P A 2
C11' C 0.4967(5) 0.430(2) 0.6300(11) 0.033(3) Uani 0.38(3) 1 d D U P A 2
H11C H 0.516963 0.459731 0.602950 0.039 Uiso 0.38(3) 1 calc R U P A 2
H11D H 0.503961 0.468047 0.689494 0.039 Uiso 0.38(3) 1 calc R U P A 2
C12' C 0.4557(6) 0.481(2) 0.5762(13) 0.034(3) Uani 0.38(3) 1 d D U P A 2
H12C H 0.436837 0.467343 0.610058 0.041 Uiso 0.38(3) 1 calc R U P A 2
H12D H 0.457829 0.577293 0.568407 0.041 Uiso 0.38(3) 1 calc R U P A 2
C13 C 0.43781(5) 0.4202(2) 0.48810(12) 0.0288(4) Uani 1 1 d D . . . .
C14 C 0.39430(7) 0.59122(19) 0.37600(16) 0.0392(5) Uani 1 1 d . . . . .
H14A H 0.413385 0.644561 0.357146 0.059 Uiso 1 1 calc R U . . .
H14B H 0.388740 0.634584 0.425333 0.059 Uiso 1 1 calc R U . . .
H14C H 0.369195 0.581919 0.327355 0.059 Uiso 1 1 calc R U . . .
C15 C 0.32406(5) 0.23925(18) 0.33022(12) 0.0240(4) Uani 1 1 d D . . . .
H15A H 0.3073(6) 0.182(2) 0.3557(14) 0.033(6) Uiso 1 1 d D . . . .
H15B H 0.3245(6) 0.199(2) 0.2762(13) 0.029(5) Uiso 1 1 d D . . . .
C16 C 0.30717(5) 0.37389(18) 0.31154(12) 0.0251(4) Uani 1 1 d . . . . .
C17 C 0.30868(5) 0.45959(18) 0.38098(13) 0.0251(4) Uani 1 1 d . . . . .
C18 C 0.29418(6) 0.5877(2) 0.36610(16) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.294694 0.642698 0.414173 0.044 Uiso 1 1 calc R U . . .
C19 C 0.27893(6) 0.6357(2) 0.28139(18) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.269426 0.723854 0.271219 0.055 Uiso 1 1 calc R U . . .
C20 C 0.27770(7) 0.5544(3) 0.21224(17) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.267446 0.586872 0.154077 0.054 Uiso 1 1 calc R U . . .
C21 C 0.29128(6) 0.4257(2) 0.22663(14) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.289812 0.370913 0.177868 0.042 Uiso 1 1 calc R U . . .
C22 C 0.29496(6) 0.3299(2) 0.49279(14) 0.0342(5) Uani 1 1 d . . . . .
H22A H 0.272448 0.388710 0.490428 0.051 Uiso 1 1 calc R U . . .
H22B H 0.306302 0.294602 0.552178 0.051 Uiso 1 1 calc R U . . .
H22C H 0.285354 0.257003 0.451495 0.051 Uiso 1 1 calc R U . . .
C23 C 0.34245(7) 0.5057(2) 0.53725(15) 0.0418(5) Uani 1 1 d . . . . .
H23A H 0.360913 0.564079 0.519956 0.063 Uiso 1 1 calc R U . . .
H23B H 0.356869 0.462385 0.592694 0.063 Uiso 1 1 calc R U . . .
H23C H 0.320112 0.557584 0.544498 0.063 Uiso 1 1 calc R U . . .
C24 C 0.39249(6) 0.2002(2) 0.59462(13) 0.0316(4) Uani 1 1 d D . . . .
H24A H 0.3920(7) 0.259(2) 0.6424(15) 0.040(6) Uiso 1 1 d D . . . .
H24B H 0.4201(7) 0.165(2) 0.6063(16) 0.052(7) Uiso 1 1 d D . . . .
C25 C 0.36209(6) 0.0959(2) 0.58396(13) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.35386(6) 0.00855(19) 0.51248(14) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.32250(7) -0.0812(2) 0.49552(18) 0.0474(6) Uani 1 1 d . . . . .
H27 H 0.317413 -0.139154 0.446866 0.057 Uiso 1 1 calc R U . . .
C28 C 0.29850(7) -0.0867(3) 0.54950(19) 0.0540(7) Uani 1 1 d . . . . .
H28 H 0.276988 -0.148212 0.537732 0.065 Uiso 1 1 calc R U . . .
C29 C 0.30588(7) -0.0032(3) 0.61988(18) 0.0484(6) Uani 1 1 d . . . . .
H29 H 0.289514 -0.007178 0.656914 0.058 Uiso 1 1 calc R U . . .
C30 C 0.33697(6) 0.0864(2) 0.63695(14) 0.0388(5) Uani 1 1 d . . . . .
H30 H 0.341623 0.143486 0.685926 0.047 Uiso 1 1 calc R U . . .
C31 C 0.36314(8) -0.0419(2) 0.37037(15) 0.0445(6) Uani 1 1 d . . . . .
H31A H 0.363000 -0.137912 0.376919 0.067 Uiso 1 1 calc R U . . .
H31B H 0.379668 -0.018106 0.333618 0.067 Uiso 1 1 calc R U . . .
H31C H 0.335558 -0.010530 0.342830 0.067 Uiso 1 1 calc R U . . .
C32 C 0.41889(7) -0.0471(2) 0.50236(16) 0.0424(5) Uani 1 1 d . . . . .
H32A H 0.430122 -0.012525 0.561944 0.064 Uiso 1 1 calc R U . . .
H32B H 0.437808 -0.030910 0.469821 0.064 Uiso 1 1 calc R U . . .
H32C H 0.414322 -0.142197 0.504791 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Sc1 C24 131.25(7) . . ?
C15 Sc1 N2 85.72(6) . . ?
C24 Sc1 N2 71.55(7) . . ?
C15 Sc1 N1 71.30(6) . . ?
C24 Sc1 N1 86.90(7) . . ?
N2 Sc1 N1 124.72(6) . . ?
C15 Sc1 C1 99.97(7) . . ?
C24 Sc1 C1 123.79(7) . . ?
N2 Sc1 C1 144.20(6) . . ?
N1 Sc1 C1 90.13(6) . . ?
C15 Sc1 C13 132.99(7) . . ?
C24 Sc1 C13 92.83(7) . . ?
N2 Sc1 C13 129.92(7) . . ?
N1 Sc1 C13 100.49(6) . . ?
C1 Sc1 C13 33.02(6) . . ?
C15 Sc1 C2 85.81(6) . . ?
C24 Sc1 C2 142.74(7) . . ?
N2 Sc1 C2 114.37(6) . . ?
N1 Sc1 C2 113.20(6) . . ?
C1 Sc1 C2 32.61(6) . . ?
C13 Sc1 C2 54.07(6) . . ?
C15 Sc1 C8 137.30(6) . . ?
C24 Sc1 C8 89.41(7) . . ?
N2 Sc1 C8 98.32(6) . . ?
N1 Sc1 C8 132.63(6) . . ?
C1 Sc1 C8 54.19(6) . . ?
C13 Sc1 C8 32.56(7) . . ?
C2 Sc1 C8 53.68(6) . . ?
C15 Sc1 C7 105.70(6) . . ?
C24 Sc1 C7 116.69(7) . . ?
N2 Sc1 C7 90.49(6) . . ?
N1 Sc1 C7 143.42(6) . . ?
C1 Sc1 C7 53.84(6) . . ?
C13 Sc1 C7 53.80(6) . . ?
C2 Sc1 C7 32.17(6) . . ?
C8 Sc1 C7 32.34(6) . . ?
C17 N1 C23 113.84(16) . . ?
C17 N1 C22 108.52(14) . . ?
C23 N1 C22 107.25(16) . . ?
C17 N1 Sc1 102.41(10) . . ?
C23 N1 Sc1 112.06(12) . . ?
C22 N1 Sc1 112.81(12) . . ?
C26 N2 C31 113.59(18) . . ?
C26 N2 C32 108.77(16) . . ?
C31 N2 C32 107.23(17) . . ?
C26 N2 Sc1 96.77(11) . . ?
C31 N2 Sc1 112.62(12) . . ?
C32 N2 Sc1 117.73(13) . . ?
C2 C1 C13 107.61(16) . . ?
C2 C1 C14 123.99(18) . . ?
C13 C1 C14 126.86(18) . . ?
C2 C1 Sc1 74.88(10) . . ?
C13 C1 Sc1 73.51(11) . . ?
C14 C1 Sc1 128.47(13) . . ?
C7 C2 C1 108.51(16) . . ?
C7 C2 C3 123.16(17) . . ?
C1 C2 C3 127.53(17) . . ?
C7 C2 Sc1 75.10(10) . . ?
C1 C2 Sc1 72.51(10) . . ?
C3 C2 Sc1 126.52(12) . . ?
C4 C3 C2 111.57(17) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 112.5(2) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 112.99(19) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 109.94(17) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C8 107.83(16) . . ?
C2 C7 C6 122.49(17) . . ?
C8 C7 C6 128.52(17) . . ?
C2 C7 Sc1 72.73(10) . . ?
C8 C7 Sc1 72.91(10) . . ?
C6 C7 Sc1 129.59(13) . . ?
C13 C8 C7 107.93(16) . . ?
C13 C8 C9' 130.2(8) . . ?
C7 C8 C9' 121.7(8) . . ?
C13 C8 C9 118.9(6) . . ?
C7 C8 C9 131.0(5) . . ?
C13 C8 Sc1 72.30(10) . . ?
C7 C8 Sc1 74.75(10) . . ?
C9' C8 Sc1 122.6(8) . . ?
C9 C8 Sc1 131.4(5) . . ?
C8 C9 C10 111.5(9) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.8(8) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 110.4(8) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 105.2(8) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C10' C9' C8 112.1(14) . . ?
C10' C9' H9'1 109.2 . . ?
C8 C9' H9'1 109.2 . . ?
C10' C9' H9'2 109.2 . . ?
C8 C9' H9'2 109.2 . . ?
H9'1 C9' H9'2 107.9 . . ?
C9' C10' C11' 111.2(14) . . ?
C9' C10' H10C 109.4 . . ?
C11' C10' H10C 109.4 . . ?
C9' C10' H10D 109.4 . . ?
C11' C10' H10D 109.4 . . ?
H10C C10' H10D 108.0 . . ?
C10' C11' C12' 113.0(13) . . ?
C10' C11' H11C 109.0 . . ?
C12' C11' H11C 109.0 . . ?
C10' C11' H11D 109.0 . . ?
C12' C11' H11D 109.0 . . ?
H11C C11' H11D 107.8 . . ?
C13 C12' C11' 116.0(13) . . ?
C13 C12' H12C 108.3 . . ?
C11' C12' H12C 108.3 . . ?
C13 C12' H12D 108.3 . . ?
C11' C12' H12D 108.3 . . ?
H12C C12' H12D 107.4 . . ?
C8 C13 C1 108.12(16) . . ?
C8 C13 C12' 112.7(8) . . ?
C1 C13 C12' 138.5(8) . . ?
C8 C13 C12 127.7(6) . . ?
C1 C13 C12 123.8(6) . . ?
C8 C13 Sc1 75.14(11) . . ?
C1 C13 Sc1 73.46(10) . . ?
C12' C13 Sc1 124.1(10) . . ?
C12 C13 Sc1 123.3(5) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Sc1 105.00(12) . . ?
C16 C15 H15A 111.9(12) . . ?
Sc1 C15 H15A 99.8(12) . . ?
C16 C15 H15B 109.1(12) . . ?
Sc1 C15 H15B 123.4(12) . . ?
H15A C15 H15B 107.3(17) . . ?
C17 C16 C21 116.57(18) . . ?
C17 C16 C15 119.79(16) . . ?
C21 C16 C15 123.53(18) . . ?
C18 C17 C16 121.48(19) . . ?
C18 C17 N1 122.88(18) . . ?
C16 C17 N1 115.64(16) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Sc1 100.32(13) . . ?
C25 C24 H24A 109.7(14) . . ?
Sc1 C24 H24A 125.5(14) . . ?
C25 C24 H24B 112.9(15) . . ?
Sc1 C24 H24B 98.6(14) . . ?
H24A C24 H24B 109(2) . . ?
C26 C25 C30 116.5(2) . . ?
C26 C25 C24 120.05(18) . . ?
C30 C25 C24 123.1(2) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 N2 122.8(2) . . ?
C25 C26 N2 115.98(18) . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 122.0(2) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C15 2.2913(18) . ?
Sc1 C24 2.312(2) . ?
Sc1 N2 2.4587(16) . ?
Sc1 N1 2.4616(15) . ?
Sc1 C1 2.4990(18) . ?
Sc1 C13 2.4997(18) . ?
Sc1 C2 2.5294(17) . ?
Sc1 C8 2.5360(18) . ?
Sc1 C7 2.5597(18) . ?
N1 C17 1.464(2) . ?
N1 C23 1.477(2) . ?
N1 C22 1.491(2) . ?
N2 C26 1.466(3) . ?
N2 C31 1.480(3) . ?
N2 C32 1.489(3) . ?
C1 C2 1.412(3) . ?
C1 C13 1.421(3) . ?
C1 C14 1.506(3) . ?
C2 C7 1.410(2) . ?
C2 C3 1.503(2) . ?
C3 C4 1.502(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.496(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.419(3) . ?
C8 C13 1.412(3) . ?
C8 C9' 1.513(19) . ?
C8 C9 1.523(11) . ?
C9 C10 1.536(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.549(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9' C10' 1.505(17) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.517(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.517(15) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13 1.491(19) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.481(3) . ?
C15 H15A 1.00(2) . ?
C15 H15B 0.97(2) . ?
C16 C17 1.404(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.472(3) . ?
C24 H24A 0.98(2) . ?
C24 H24B 0.99(2) . ?
C25 C26 1.409(3) . ?
C25 C30 1.409(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C13 C1 C2 C7 -0.3(2) . . . . ?
C14 C1 C2 C7 166.44(17) . . . . ?
Sc1 C1 C2 C7 -67.05(12) . . . . ?
C13 C1 C2 C3 -170.20(17) . . . . ?
C14 C1 C2 C3 -3.5(3) . . . . ?
Sc1 C1 C2 C3 123.01(18) . . . . ?
C13 C1 C2 Sc1 66.79(12) . . . . ?
C14 C1 C2 Sc1 -126.51(18) . . . . ?
C7 C2 C3 C4 11.9(3) . . . . ?
C1 C2 C3 C4 -179.47(19) . . . . ?
Sc1 C2 C3 C4 -83.9(2) . . . . ?
C2 C3 C4 C5 -43.1(3) . . . . ?
C3 C4 C5 C6 62.8(3) . . . . ?
C4 C5 C6 C7 -45.6(3) . . . . ?
C1 C2 C7 C8 0.4(2) . . . . ?
C3 C2 C7 C8 170.86(16) . . . . ?
Sc1 C2 C7 C8 -64.96(13) . . . . ?
C1 C2 C7 C6 -168.26(17) . . . . ?
C3 C2 C7 C6 2.2(3) . . . . ?
Sc1 C2 C7 C6 126.38(18) . . . . ?
C1 C2 C7 Sc1 65.35(12) . . . . ?
C3 C2 C7 Sc1 -124.18(17) . . . . ?
C5 C6 C7 C2 14.2(3) . . . . ?
C5 C6 C7 C8 -151.9(2) . . . . ?
C5 C6 C7 Sc1 108.23(19) . . . . ?
C2 C7 C8 C13 -0.4(2) . . . . ?
C6 C7 C8 C13 167.39(19) . . . . ?
Sc1 C7 C8 C13 -65.20(13) . . . . ?
C2 C7 C8 C9' -176.0(9) . . . . ?
C6 C7 C8 C9' -8.2(10) . . . . ?
Sc1 C7 C8 C9' 119.2(9) . . . . ?
C2 C7 C8 C9 -163.0(7) . . . . ?
C6 C7 C8 C9 4.8(8) . . . . ?
Sc1 C7 C8 C9 132.2(7) . . . . ?
C2 C7 C8 Sc1 64.84(12) . . . . ?
C6 C7 C8 Sc1 -127.4(2) . . . . ?
C13 C8 C9 C10 15.2(10) . . . . ?
C7 C8 C9 C10 176.2(5) . . . . ?
Sc1 C8 C9 C10 -76.2(9) . . . . ?
C8 C9 C10 C11 -45.1(12) . . . . ?
C9 C10 C11 C12 67.6(13) . . . . ?
C10 C11 C12 C13 -52.7(12) . . . . ?
C13 C8 C9' C10' 4.0(19) . . . . ?
C7 C8 C9' C10' 178.5(10) . . . . ?
Sc1 C8 C9' C10' -89.9(14) . . . . ?
C8 C9' C10' C11' -33(2) . . . . ?
C9' C10' C11' C12' 57(2) . . . . ?
C10' C11' C12' C13 -51(2) . . . . ?
C7 C8 C13 C1 0.2(2) . . . . ?
C9' C8 C13 C1 175.3(10) . . . . ?
C9 C8 C13 C1 165.3(6) . . . . ?
Sc1 C8 C13 C1 -66.63(12) . . . . ?
C7 C8 C13 C12' -172.0(10) . . . . ?
C9' C8 C13 C12' 3.1(15) . . . . ?
Sc1 C8 C13 C12' 121.2(10) . . . . ?
C7 C8 C13 C12 -172.3(7) . . . . ?
C9 C8 C13 C12 -7.2(9) . . . . ?
Sc1 C8 C13 C12 120.9(7) . . . . ?
C7 C8 C13 Sc1 66.83(13) . . . . ?
C9' C8 C13 Sc1 -118.1(10) . . . . ?
C9 C8 C13 Sc1 -128.1(6) . . . . ?
C2 C1 C13 C8 0.0(2) . . . . ?
C14 C1 C13 C8 -166.17(18) . . . . ?
Sc1 C1 C13 C8 67.75(13) . . . . ?
C2 C1 C13 C12' 169.1(14) . . . . ?
C14 C1 C13 C12' 2.9(14) . . . . ?
Sc1 C1 C13 C12' -123.2(14) . . . . ?
C2 C1 C13 C12 172.9(6) . . . . ?
C14 C1 C13 C12 6.7(7) . . . . ?
Sc1 C1 C13 C12 -119.4(6) . . . . ?
C2 C1 C13 Sc1 -67.71(12) . . . . ?
C14 C1 C13 Sc1 126.08(19) . . . . ?
C11' C12' C13 C8 20(2) . . . . ?
C11' C12' C13 C1 -148.5(9) . . . . ?
C11' C12' C13 Sc1 107.3(16) . . . . ?
C11 C12 C13 C8 25.6(11) . . . . ?
C11 C12 C13 C1 -145.8(6) . . . . ?
C11 C12 C13 Sc1 122.5(8) . . . . ?
Sc1 C15 C16 C17 -36.92(19) . . . . ?
Sc1 C15 C16 C21 139.36(16) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C15 C16 C17 C18 178.22(17) . . . . ?
C21 C16 C17 N1 -178.08(15) . . . . ?
C15 C16 C17 N1 -1.5(2) . . . . ?
C23 N1 C17 C18 -22.9(2) . . . . ?
C22 N1 C17 C18 96.4(2) . . . . ?
Sc1 N1 C17 C18 -144.11(15) . . . . ?
C23 N1 C17 C16 156.83(16) . . . . ?
C22 N1 C17 C16 -83.85(19) . . . . ?
Sc1 N1 C17 C16 35.65(16) . . . . ?
C16 C17 C18 C19 -2.2(3) . . . . ?
N1 C17 C18 C19 177.57(18) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C15 C16 C21 C20 -176.58(19) . . . . ?
Sc1 C24 C25 C26 38.7(2) . . . . ?
Sc1 C24 C25 C30 -134.20(17) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C27 -173.0(2) . . . . ?
C30 C25 C26 N2 179.63(16) . . . . ?
C24 C25 C26 N2 6.3(3) . . . . ?
C31 N2 C26 C27 17.2(3) . . . . ?
C32 N2 C26 C27 -102.1(2) . . . . ?
Sc1 N2 C26 C27 135.51(18) . . . . ?
C31 N2 C26 C25 -162.12(17) . . . . ?
C32 N2 C26 C25 78.6(2) . . . . ?
Sc1 N2 C26 C25 -43.80(17) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
N2 C26 C27 C28 -179.4(2) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C24 C25 C30 C29 172.9(2) . . . . ?
