#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:13:41 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704432.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_7704432
loop_
_publ_author_name
'Mortis, Alexandros'
'Barisic, Damir'
'Eichele, Klaus'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Scandium bis(trimethylsilyl)methyl complexes revisited: extending the
 ⁴⁵Sc NMR chemical shift range and a new structural motif of
 Li[CH(SiMe₃)₂].
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7829
_journal_page_last               7841
_journal_paper_doi               10.1039/d0dt01247e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C79 H110 O6 Sc2'
_chemical_formula_weight         1245.58
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                117.844(2)
_cell_angle_beta                 103.659(2)
_cell_angle_gamma                101.026(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3059(9)
_cell_length_b                   13.2573(9)
_cell_length_c                   13.4567(10)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      1.793
_cell_volume                     1766.3(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         2.049
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10821
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+0.5644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9130
_reflns_number_total             10821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01247e2.cif
_cod_data_source_block           7_mo_AM282_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704428--7704433.cif.'
_cod_database_code               7704432
_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.
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18301(9) 0.69827(10) 0.37009(10) 0.0167(2) Uani 1 1 d . . . . .
C2 C 0.16515(11) 0.62790(11) 0.42127(11) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.05035(12) 0.54576(12) 0.37788(13) 0.0310(3) Uani 1 1 d . . . . .
H3 H 0.036340 0.497624 0.411335 0.037 Uiso 1 1 calc R U . . .
C4 C -0.04347(12) 0.53293(13) 0.28722(14) 0.0347(3) Uani 1 1 d . . . . .
H4 H -0.121032 0.477033 0.259510 0.042 Uiso 1 1 calc R U . . .
C5 C -0.02389(11) 0.60186(13) 0.23705(12) 0.0287(3) Uani 1 1 d . . . . .
H5 H -0.088484 0.592298 0.174480 0.034 Uiso 1 1 calc R U . . .
C6 C 0.08937(10) 0.68533(10) 0.27691(10) 0.0196(2) Uani 1 1 d . . . . .
C7 C 0.10614(10) 0.75831(11) 0.21852(11) 0.0217(2) Uani 1 1 d . . . . .
H7 H 0.191234 0.814563 0.260616 0.026 Uiso 1 1 calc R U . . .
C8 C 0.02773(13) 0.83685(14) 0.23258(13) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.045875 0.885733 0.198061 0.048 Uiso 1 1 calc R U . . .
H8B H 0.043625 0.890971 0.318779 0.048 Uiso 1 1 calc R U . . .
H8C H -0.056561 0.784176 0.189899 0.048 Uiso 1 1 calc R U . . .
C9 C 0.08495(13) 0.67526(15) 0.08441(12) 0.0330(3) Uani 1 1 d . . . . .
H9A H 0.002870 0.616887 0.040913 0.050 Uiso 1 1 calc R U . . .
H9B H 0.140945 0.631065 0.077175 0.050 Uiso 1 1 calc R U . . .
H9C H 0.097488 0.724726 0.049380 0.050 Uiso 1 1 calc R U . . .
C10 C 0.26837(12) 0.64459(12) 0.52160(12) 0.0244(2) Uani 1 1 d . . . . .
H10 H 0.341637 0.660505 0.503217 0.029 Uiso 1 1 calc R U . . .
C11 C 0.25471(16) 0.53279(16) 0.53070(18) 0.0432(4) Uani 1 1 d . . . . .
H11A H 0.236848 0.461016 0.450933 0.065 Uiso 1 1 calc R U . . .
H11B H 0.189331 0.520269 0.558304 0.065 Uiso 1 1 calc R U . . .
H11C H 0.329161 0.545215 0.588716 0.065 Uiso 1 1 calc R U . . .
C12 C 0.28925(14) 0.75666(15) 0.64382(12) 0.0347(3) Uani 1 1 d . . . . .
H12A H 0.305680 0.829200 0.638980 0.052 Uiso 1 1 calc R U . . .
H12B H 0.357577 0.766990 0.707149 0.052 Uiso 1 1 calc R U . . .
H12C H 0.217859 0.745418 0.663465 0.052 Uiso 1 1 calc R U . . .
C13 C 0.38238(9) 0.66889(10) 0.11321(9) 0.01600(19) Uani 1 1 d . . . . .
C14 C 0.35402(10) 0.55469(10) 0.10203(10) 0.0180(2) Uani 1 1 d . . . . .
C15 C 0.33472(11) 0.45120(10) -0.00836(11) 0.0225(2) Uani 1 1 d . . . . .
H15 H 0.317336 0.374255 -0.016237 0.027 Uiso 1 1 calc R U . . .
C16 C 0.34035(11) 0.45827(11) -0.10660(11) 0.0250(2) Uani 1 1 d . . . . .
H16 H 0.326773 0.386963 -0.181145 0.030 Uiso 1 1 calc R U . . .
C17 C 0.36596(11) 0.57036(11) -0.09485(10) 0.0225(2) Uani 1 1 d . . . . .
H17 H 0.368324 0.574741 -0.162830 0.027 Uiso 1 1 calc R U . . .
C18 C 0.38850(10) 0.67754(10) 0.01408(10) 0.0178(2) Uani 1 1 d . . . . .
C19 C 0.41542(10) 0.79725(10) 0.02034(10) 0.0197(2) Uani 1 1 d . . . . .
H19 H 0.448857 0.865003 0.107594 0.024 Uiso 1 1 calc R U . . .
C20 C 0.30092(12) 0.80703(12) -0.04365(12) 0.0266(2) Uani 1 1 d . . . . .
H20A H 0.264883 0.739310 -0.128684 0.040 Uiso 1 1 calc R U . . .
H20B H 0.320067 0.884431 -0.039587 0.040 Uiso 1 1 calc R U . . .
H20C H 0.244547 0.803612 -0.003646 0.040 Uiso 1 1 calc R U . . .
C21 C 0.50768(12) 0.81340(12) -0.03569(11) 0.0269(3) Uani 1 1 d . . . . .
H21A H 0.471975 0.755624 -0.123695 0.040 Uiso 1 1 calc R U . . .
H21B H 0.577490 0.798105 -0.001251 0.040 Uiso 1 1 calc R U . . .
H21C H 0.532348 0.896766 -0.017823 0.040 Uiso 1 1 calc R U . . .
C22 C 0.34549(11) 0.54532(10) 0.20808(11) 0.0213(2) Uani 1 1 d . . . . .
H22 H 0.312204 0.607943 0.252928 0.026 Uiso 1 1 calc R U . . .
C23 C 0.46818(13) 0.57662(16) 0.29593(12) 0.0389(4) Uani 1 1 d . . . . .
H23A H 0.500321 0.512360 0.258060 0.058 Uiso 1 1 calc R U . . .
H23B H 0.461569 0.583307 0.369767 0.058 Uiso 1 1 calc R U . . .
H23C H 0.521785 0.654377 0.316618 0.058 Uiso 1 1 calc R U . . .
C24 C 0.26209(13) 0.42242(13) 0.17149(14) 0.0337(3) Uani 1 1 d . . . . .
H24A H 0.185086 0.400458 0.110488 0.051 Uiso 1 1 calc R U . . .
H24B H 0.249951 0.427592 0.242898 0.051 Uiso 1 1 calc R U . . .
H24C H 0.297596 0.360183 0.137569 0.051 Uiso 1 1 calc R U . . .
C25 C 0.66932(9) 0.89737(9) 0.51399(9) 0.01427(18) Uani 1 1 d . . . . .
C26 C 0.68149(10) 0.83860(10) 0.57790(10) 0.0173(2) Uani 1 1 d . . . . .
C27 C 0.76602(11) 0.78191(11) 0.57264(11) 0.0226(2) Uani 1 1 d . . . . .
H27 H 0.777499 0.744519 0.617790 0.027 Uiso 1 1 calc R U . . .
C28 C 0.83384(11) 0.77871(11) 0.50307(12) 0.0243(2) Uani 1 1 d . . . . .
H28 H 0.889394 0.737420 0.498612 0.029 Uiso 1 1 calc R U . . .
C29 C 0.81982(10) 0.83615(11) 0.44036(11) 0.0214(2) Uani 1 1 d . . . . .
H29 H 0.865949 0.833162 0.392186 0.026 Uiso 1 1 calc R U . . .
C30 C 0.73970(9) 0.89859(10) 0.44570(10) 0.01585(19) Uani 1 1 d . . . . .
C31 C 0.73527(10) 0.96398(10) 0.37862(10) 0.0173(2) Uani 1 1 d . . . . .
H31 H 0.678122 1.008356 0.395177 0.021 Uiso 1 1 calc R U . . .
C32 C 0.85877(10) 1.05720(11) 0.42267(11) 0.0213(2) Uani 1 1 d . . . . .
H32A H 0.915939 1.015072 0.407381 0.032 Uiso 1 1 calc R U . . .
H32B H 0.885476 1.116871 0.509784 0.032 Uiso 1 1 calc R U . . .
H32C H 0.853691 1.099114 0.378936 0.032 Uiso 1 1 calc R U . . .
C33 C 0.69276(11) 0.87500(12) 0.24138(10) 0.0236(2) Uani 1 1 d . . . . .
H33A H 0.614683 0.813967 0.212342 0.035 Uiso 1 1 calc R U . . .
H33B H 0.750481 0.834301 0.223316 0.035 Uiso 1 1 calc R U . . .
H33C H 0.685924 0.919815 0.200731 0.035 Uiso 1 1 calc R U . . .
C34 C 0.60575(11) 0.83725(11) 0.65179(11) 0.0221(2) Uani 1 1 d . . . . .
H34 H 0.524867 0.832568 0.608806 0.026 Uiso 1 1 calc R U . . .
C35 C 0.58994(13) 0.72843(13) 0.66675(13) 0.0282(3) Uani 1 1 d . . . . .
H35A H 0.561672 0.652994 0.587045 0.042 Uiso 1 1 calc R U . . .
H35B H 0.531388 0.725649 0.704588 0.042 Uiso 1 1 calc R U . . .
H35C H 0.666644 0.736979 0.718213 0.042 Uiso 1 1 calc R U . . .
C36 C 0.66023(15) 0.95536(13) 0.77679(13) 0.0351(3) Uani 1 1 d . . . . .
H36A H 0.665977 1.024946 0.767378 0.053 Uiso 1 1 calc R U . . .
H36B H 0.740144 0.962425 0.820304 0.053 Uiso 1 1 calc R U . . .
H36C H 0.609498 0.954443 0.822819 0.053 Uiso 1 1 calc R U . . .
C100 C 0.07392(19) 0.92858(19) -0.13773(19) 0.0772(7) Uani 1 1 d D . . . .
H10E H 0.1313(3) 0.9735(2) -0.1532(3) 0.19(4) Uiso 0.5 1 d D . P A 1
H10D H 0.1048(3) 0.86711(19) -0.1385(3) 0.16(3) Uiso 0.5 1 d D . P B 1
H10C H 0.0065(2) 0.8835(3) -0.2131(3) 0.30(6) Uiso 0.5 1 d D . P C 1
H10F H 0.098(2) 0.8961(7) -0.2060(15) 0.356 Uiso 0.5 1 d D U P D 2
C101 C 0.0206(3) 0.9771(3) -0.0539(3) 0.0415(7) Uani 0.5 1 d . . P . .
C102 C -0.05722(17) 0.89931(18) -0.0340(2) 0.0532(5) Uani 1 1 d D . . . .
C103 C -0.0085(4) 0.8511(4) -0.1126(4) 0.0660(12) Uani 0.5 1 d D . P . .
H103 H -0.025140 0.765724 -0.154827 0.079 Uiso 0.5 1 calc R U P . .
C104 C 0.1100(4) 1.0583(4) -0.0412(4) 0.0598(11) Uani 0.5 1 d D . P . .
H104 H 0.176763 1.114764 -0.033888 0.072 Uiso 0.5 1 calc R U P . .
O1 O 0.40314(7) 0.77116(7) 0.22126(7) 0.01657(15) Uani 1 1 d . . . . .
O2 O 0.29362(7) 0.78093(7) 0.41347(7) 0.01615(15) Uani 1 1 d . . . . .
O3 O 0.58210(6) 0.95231(7) 0.51708(7) 0.01412(14) Uani 1 1 d . . . . .
Sc1 Sc 0.40994(2) 0.86599(2) 0.38270(2) 0.01296(6) Uani 1 1 d . . . . .
H10B H -0.1102(18) 0.8164(10) -0.090(2) 0.094(18) Uiso 0.5 1 d D . P E 1
H10A H -0.087(4) 0.8489(19) -0.006(2) 0.112 Uiso 0.5 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 C6 119.90(10) . . ?
O2 C1 C2 118.66(10) . . ?
C6 C1 C2 121.44(10) . . ?
C3 C2 C1 117.93(11) . . ?
C3 C2 C10 122.23(11) . . ?
C1 C2 C10 119.84(10) . . ?
C4 C3 C2 121.46(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.78(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.14(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.24(11) . . ?
C5 C6 C7 119.04(11) . . ?
C1 C6 C7 122.72(10) . . ?
C6 C7 C8 112.95(10) . . ?
C6 C7 C9 111.20(11) . . ?
C8 C7 C9 110.28(10) . . ?
C6 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 113.78(12) . . ?
C2 C10 C12 110.76(10) . . ?
C11 C10 C12 110.32(12) . . ?
C2 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C18 120.18(10) . . ?
O1 C13 C14 119.26(10) . . ?
C18 C13 C14 120.56(10) . . ?
C15 C14 C13 118.63(10) . . ?
C15 C14 C22 120.90(10) . . ?
C13 C14 C22 120.47(10) . . ?
C16 C15 C14 121.46(11) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.18(11) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 122.00(11) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.16(11) . . ?
C17 C18 C19 119.18(10) . . ?
C13 C18 C19 122.64(10) . . ?
C18 C19 C20 110.55(10) . . ?
C18 C19 C21 112.21(10) . . ?
C20 C19 C21 109.37(10) . . ?
C18 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C23 111.24(10) . . ?
C14 C22 C24 114.07(10) . . ?
C23 C22 C24 110.18(11) . . ?
C14 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C26 118.19(9) . . ?
O3 C25 C30 120.47(9) . . ?
C26 C25 C30 121.32(10) . . ?
C27 C26 C25 118.18(10) . . ?
C27 C26 C34 120.38(10) . . ?
C25 C26 C34 121.44(10) . . ?
C28 C27 C26 121.54(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.29(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.87(11) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.73(10) . . ?
C29 C30 C31 117.86(10) . . ?
C25 C30 C31 124.41(9) . . ?
C30 C31 C33 111.80(9) . . ?
C30 C31 C32 110.81(9) . . ?
C33 C31 C32 108.64(9) . . ?
C30 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C36 110.18(11) . . ?
C26 C34 C35 113.08(10) . . ?
C36 C34 C35 109.37(10) . . ?
C26 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C101 C100 C104 53.6(2) . . ?
C101 C100 C103 57.1(2) . . ?
C104 C100 C103 109.0(2) . . ?
C101 C100 H10E 126.6(3) . . ?
C104 C100 H10E 73.8(3) . . ?
C103 C100 H10E 174.5(3) . . ?
C101 C100 H10D 116.8(3) . . ?
C104 C100 H10D 130.1(3) . . ?
C103 C100 H10D 71.8(3) . . ?
H10E C100 H10D 102.76(10) . . ?
C101 C100 H10C 101.8(3) . . ?
C104 C100 H10C 126.8(3) . . ?
C103 C100 H10C 79.5(3) . . ?
H10E C100 H10C 102.75(10) . . ?
H10D C100 H10C 102.75(10) . . ?
C101 C100 H10F 168.7(19) . . ?
C104 C100 H10F 127.1(4) . . ?
C103 C100 H10F 123.9(4) . . ?
C102 C101 C100 123.9(3) 2_575 . ?
C102 C101 C102 114.0(3) 2_575 . ?
C100 C101 C102 120.5(3) . . ?
C102 C101 C101 58.2(3) 2_575 2_575 ?
C100 C101 C101 167.9(4) . 2_575 ?
C102 C101 C101 55.8(2) . 2_575 ?
C104 C102 C103 177.0(3) 2_575 . ?
C104 C102 C101 57.6(3) 2_575 2_575 ?
C103 C102 C101 125.4(3) . 2_575 ?
C104 C102 C101 121.7(3) 2_575 . ?
C103 C102 C101 61.1(3) . . ?
C101 C102 C101 66.0(3) 2_575 . ?
C104 C102 H10B 102.4(4) 2_575 . ?
C103 C102 H10B 74.7(2) . . ?
C101 C102 H10B 158.1(10) 2_575 . ?
C101 C102 H10B 129.3(12) . . ?
C104 C102 H10A 63.3(19) 2_575 . ?
C103 C102 H10A 114.4(19) . . ?
C101 C102 H10A 112.0(16) 2_575 . ?
C101 C102 H10A 163(3) . . ?
C102 C103 C100 121.3(4) . . ?
C102 C103 H10D 144.8(4) . . ?
C100 C103 H10D 36.96(12) . . ?
C102 C103 H103 119.4 . . ?
C100 C103 H103 119.4 . . ?
H10D C103 H103 89.0 . . ?
C102 C103 H10B 41.40(8) . . ?
C100 C103 H10B 153.9(14) . . ?
H10D C103 H10B 169.0(13) . . ?
H103 C103 H10B 81.3 . . ?
C102 C104 C100 124.9(3) 2_575 . ?
C102 C104 H10E 160.5(4) 2_575 . ?
C100 C104 H10E 37.24(11) . . ?
C102 C104 H104 117.6 2_575 . ?
C100 C104 H104 117.6 . . ?
H10E C104 H104 80.9 . . ?
C13 O1 Sc1 157.87(7) . . ?
C1 O2 Sc1 148.12(7) . . ?
C25 O3 Sc1 123.45(6) . . ?
C25 O3 Sc1 133.02(6) . 2_676 ?
Sc1 O3 Sc1 102.19(3) . 2_676 ?
O2 Sc1 O1 111.98(3) . . ?
O2 Sc1 O3 114.83(3) . . ?
O1 Sc1 O3 114.73(3) . . ?
O2 Sc1 O3 103.42(3) . 2_676 ?
O1 Sc1 O3 130.18(3) . 2_676 ?
O3 Sc1 O3 77.81(3) . 2_676 ?
O2 Sc1 Sc1 114.75(3) . 2_676 ?
O1 Sc1 Sc1 133.13(3) . 2_676 ?
O3 Sc1 Sc1 39.03(2) . 2_676 ?
O3 Sc1 Sc1 38.78(2) 2_676 2_676 ?
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
C1 O2 1.3605(13) . ?
C1 C6 1.4038(16) . ?
C1 C2 1.4094(16) . ?
C2 C3 1.3966(17) . ?
C2 C10 1.5128(18) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3990(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.5188(17) . ?
C7 C8 1.5288(18) . ?
C7 C9 1.5326(18) . ?
C7 H7 1.0000 . ?
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 C11 1.5246(18) . ?
C10 C12 1.5330(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.3668(12) . ?
C13 C18 1.4091(15) . ?
C13 C14 1.4131(15) . ?
C14 C15 1.3965(16) . ?
C14 C22 1.5148(16) . ?
C15 C16 1.3848(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3822(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3986(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.5154(16) . ?
C19 C20 1.5312(17) . ?
C19 C21 1.5380(16) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5193(19) . ?
C22 C24 1.5240(17) . ?
C22 H22 1.0000 . ?
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 O3 1.4058(12) . ?
C25 C26 1.4067(15) . ?
C25 C30 1.4068(15) . ?
C26 C27 1.3913(16) . ?
C26 C34 1.5185(16) . ?
C27 C28 1.3857(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3796(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3973(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.5151(15) . ?
C31 C33 1.5325(16) . ?
C31 C32 1.5363(15) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.5284(19) . ?
C34 C35 1.5304(17) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C100 C101 1.397(4) . ?
C100 C104 1.480(4) . ?
C100 C103 1.512(5) . ?
C100 H10E 0.9599(10) . ?
C100 H10D 0.9600(10) . ?
C100 H10C 0.9600(10) . ?
C100 H10F 0.9620(10) . ?
C101 C102 1.394(4) 2_575 ?
C101 C102 1.433(4) . ?
C101 C101 1.540(7) 2_575 ?
C102 C104 1.296(4) 2_575 ?
C102 C103 1.304(5) . ?
C102 H10B 0.9601(10) . ?
C102 H10A 0.9600(10) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O1 Sc1 1.9052(8) . ?
O2 Sc1 1.8950(8) . ?
O3 Sc1 2.0971(8) . ?
O3 Sc1 2.1080(8) 2_676 ?
Sc1 Sc1 3.2724(4) 2_676 ?
