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#$Date: 2020-07-06 06:13:41 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704433.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_7704433
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            'C33 H81 Cl Li O3 Sc Si6'
_chemical_formula_weight         781.86
_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-2014/7
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.181(2)
_cell_angle_beta                 90.239(2)
_cell_angle_gamma                116.570(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9397(19)
_cell_length_b                   12.830(2)
_cell_length_c                   17.909(3)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.237
_cell_volume                     2435.2(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.1575
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.169
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10683
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0698
_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)+(0.1301P)²+0.2157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7880
_reflns_number_total             10683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01247e2.cif
_cod_data_source_block           2_mo_am234_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704428--7704433.cif.'
_cod_original_cell_volume        2435.1(7)
_cod_database_code               7704433
_shelx_shelxl_version_number     2014/7
_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   0.899
_shelx_estimated_absorpt_t_max   0.951
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
O1_2 O 0.1040(11) 0.2078(13) 0.1492(8) 0.037(3) Uani 0.349(12) 1 d D U P A 2
C1_2 C -0.0329(11) 0.1231(11) 0.1473(6) 0.057(3) Uani 0.349(12) 1 d D U P A 2
H1C_2 H -0.0461 0.0578 0.1766 0.068 Uiso 0.349(12) 1 calc R U P A 2
H1D_2 H -0.0817 0.1634 0.1687 0.068 Uiso 0.349(12) 1 calc R U P A 2
C2_2 C -0.0711(15) 0.0796(13) 0.0690(8) 0.066(3) Uani 0.349(12) 1 d D U P A 2
H2C_2 H -0.0375 0.0247 0.0496 0.079 Uiso 0.349(12) 1 calc R U P A 2
H2D_2 H -0.1636 0.0406 0.0604 0.079 Uiso 0.349(12) 1 calc R U P A 2
C3_2 C -0.0150(17) 0.1865(16) 0.0366(9) 0.083(4) Uani 0.349(12) 1 d D U P A 2
H3C_2 H 0.0154 0.1749 -0.0135 0.100 Uiso 0.349(12) 1 calc R U P A 2
H3D_2 H -0.0749 0.2197 0.0314 0.100 Uiso 0.349(12) 1 calc R U P A 2
C4_2 C 0.0856(15) 0.2597(10) 0.0886(8) 0.058(3) Uani 0.349(12) 1 d D U P A 2
H4C_2 H 0.1636 0.2903 0.0613 0.070 Uiso 0.349(12) 1 calc R U P A 2
H4D_2 H 0.0720 0.3278 0.1089 0.070 Uiso 0.349(12) 1 calc R U P A 2
O1_1 O 0.1308(7) 0.2043(8) 0.1431(5) 0.0523(19) Uani 0.651(12) 1 d D U P A 1
C1_1 C 0.0132(10) 0.0858(9) 0.1275(6) 0.099(3) Uani 0.651(12) 1 d D U P A 1
H1A_1 H 0.0324 0.0248 0.1003 0.119 Uiso 0.651(12) 1 calc R U P A 1
H1B_1 H -0.0275 0.0583 0.1744 0.119 Uiso 0.651(12) 1 calc R U P A 1
C2_1 C -0.0644(10) 0.1188(10) 0.0795(7) 0.099(3) Uani 0.651(12) 1 d D U P A 1
H2A_1 H -0.1303 0.0488 0.0491 0.119 Uiso 0.651(12) 1 calc R U P A 1
H2B_1 H -0.1042 0.1604 0.1102 0.119 Uiso 0.651(12) 1 calc R U P A 1
C3_1 C 0.0266(8) 0.1955(11) 0.0322(6) 0.091(3) Uani 0.651(12) 1 d D U P A 1
H3A_1 H 0.0298 0.1513 -0.0159 0.109 Uiso 0.651(12) 1 calc R U P A 1
H3B_1 H 0.0065 0.2595 0.0214 0.109 Uiso 0.651(12) 1 calc R U P A 1
C4_1 C 0.1392(9) 0.2396(8) 0.0750(4) 0.073(2) Uani 0.651(12) 1 d D U P A 1
H4A_1 H 0.1973 0.2167 0.0466 0.088 Uiso 0.651(12) 1 calc R U P A 1
H4B_1 H 0.1768 0.3264 0.0812 0.088 Uiso 0.651(12) 1 calc R U P A 1
C1 C 0.1137(3) 0.6944(3) 0.24302(18) 0.0326(6) Uani 1 1 d . U . . .
H1 H 0.1451 0.7565 0.2084 0.039 Uiso 1 1 calc R U . . .
O1 O 0.36785(19) 0.27059(19) 0.24579(11) 0.0336(5) Uani 1 1 d . U . . .
Cl1 Cl 0.25466(8) 0.47876(6) 0.25326(5) 0.0398(2) Uani 1 1 d . U . . .
C2 C 0.0945(4) 0.5468(4) 0.0936(2) 0.0672(12) Uani 1 1 d . U . . .
H2E H 0.0376 0.4813 0.0573 0.101 Uiso 1 1 calc R U . . .
H2F H 0.1598 0.5287 0.1130 0.101 Uiso 1 1 calc R U . . .
H2G H 0.1335 0.6182 0.0688 0.101 Uiso 1 1 calc R U . . .
O2 O 0.1088(2) 0.2074(2) 0.31863(14) 0.0447(6) Uani 1 1 d . U . . .
C3 C -0.0775(4) 0.4290(3) 0.2147(3) 0.0644(12) Uani 1 1 d . U . . .
H3E H -0.1378 0.3688 0.1768 0.097 Uiso 1 1 calc R U . . .
H3F H -0.1219 0.4402 0.2584 0.097 Uiso 1 1 calc R U . . .
H3G H -0.0156 0.4040 0.2305 0.097 Uiso 1 1 calc R U . . .
C4 C -0.1217(4) 0.5975(4) 0.1280(3) 0.0676(12) Uani 1 1 d . U . . .
H4E H -0.0825 0.6665 0.1009 0.101 Uiso 1 1 calc R U . . .
H4F H -0.1727 0.6114 0.1668 0.101 Uiso 1 1 calc R U . . .
H4G H -0.1752 0.5288 0.0925 0.101 Uiso 1 1 calc R U . . .
C5 C -0.1066(3) 0.6485(4) 0.3474(3) 0.0558(10) Uani 1 1 d . U . . .
H5A H -0.1721 0.6076 0.3068 0.084 Uiso 1 1 calc R U . . .
H5B H -0.1367 0.6876 0.3865 0.084 Uiso 1 1 calc R U . . .
H5C H -0.0862 0.5916 0.3690 0.084 Uiso 1 1 calc R U . . .
C6 C -0.0094(4) 0.8608(4) 0.2607(2) 0.0553(10) Uani 1 1 d . U . . .
H6A H 0.0636 0.9192 0.2387 0.083 Uiso 1 1 calc R U . . .
H6B H -0.0419 0.9008 0.2977 0.083 Uiso 1 1 calc R U . . .
H6C H -0.0747 0.8140 0.2209 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1418(3) 0.8594(3) 0.39138(19) 0.0441(8) Uani 1 1 d . U . . .
H7A H 0.2158 0.9230 0.3737 0.066 Uiso 1 1 calc R U . . .
H7B H 0.1681 0.8138 0.4213 0.066 Uiso 1 1 calc R U . . .
H7C H 0.0955 0.8928 0.4224 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4250(3) 0.7791(3) 0.17752(18) 0.0337(7) Uani 1 1 d . U . . .
H8 H 0.484(4) 0.797(4) 0.214(3) 0.074(15) Uiso 1 1 d . . . . .
C9 C 0.2963(4) 0.8978(4) 0.0874(2) 0.0564(10) Uani 1 1 d . U . . .
H9A H 0.3102 0.8624 0.0393 0.085 Uiso 1 1 calc R U . . .
H9B H 0.3001 0.9743 0.0812 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2136 0.8462 0.1040 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3919(3) 0.9919(3) 0.2493(2) 0.0423(8) Uani 1 1 d . U . . .
H10A H 0.3901 1.0647 0.2392 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4592 1.0101 0.2875 0.063 Uiso 1 1 calc R U . . .
H10C H 0.3113 0.9393 0.2677 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5733(4) 1.0309(3) 0.1274(3) 0.0614(11) Uani 1 1 d . U . . .
H11A H 0.5899 1.0004 0.0783 0.092 Uiso 1 1 calc R U . . .
H11B H 0.6421 1.0473 0.1640 0.092 Uiso 1 1 calc R U . . .
H11C H 0.5666 1.1034 0.1228 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4508(6) 0.5580(4) 0.1053(3) 0.0771(15) Uani 1 1 d . U . . .
H13A H 0.3633 0.5090 0.0869 0.116 Uiso 1 1 calc R U . . .
H13B H 0.4620 0.5448 0.1571 0.116 Uiso 1 1 calc R U . . .
H13C H 0.5059 0.5373 0.0732 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3913(3) 0.7533(3) 0.37706(17) 0.0333(6) Uani 1 1 d . U . . .
H15 H 0.3799 0.8254 0.3911 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6515(4) 0.9517(4) 0.3433(3) 0.0811(15) Uani 1 1 d . U . . .
H16A H 0.6335 0.9403 0.2888 0.122 Uiso 1 1 calc R U . . .
H16B H 0.7417 0.9804 0.3540 0.122 Uiso 1 1 calc R U . . .
H16C H 0.6255 1.0094 0.3668 0.122 Uiso 1 1 calc R U . . .
C17 C 0.6387(6) 0.8401(6) 0.4805(3) 0.113(2) Uani 1 1 d . U . . .
H17A H 0.7263 0.8548 0.4773 0.170 Uiso 1 1 calc R U . . .
H17B H 0.5939 0.7729 0.5084 0.170 Uiso 1 1 calc R U . . .
H17C H 0.6355 0.9097 0.5068 0.170 Uiso 1 1 calc R U . . .
C18 C 0.6052(4) 0.6959(5) 0.3298(3) 0.0748(13) Uani 1 1 d . U . . .
H18A H 0.5656 0.6739 0.2788 0.112 Uiso 1 1 calc R U . . .
H18B H 0.5757 0.6260 0.3561 0.112 Uiso 1 1 calc R U . . .
H18C H 0.6965 0.7300 0.3272 0.112 Uiso 1 1 calc R U . . .
C19 C 0.3228(5) 0.7412(5) 0.5428(2) 0.0768(15) Uani 1 1 d . U . . .
H19A H 0.4111 0.7813 0.5612 0.115 Uiso 1 1 calc R U . . .
H19B H 0.2733 0.6876 0.5783 0.115 Uiso 1 1 calc R U . . .
H19C H 0.2919 0.7994 0.5382 0.115 Uiso 1 1 calc R U . . .
C20 C 0.3640(5) 0.5418(4) 0.4598(2) 0.0667(13) Uani 1 1 d . U . . .
H20A H 0.3517 0.4932 0.4114 0.100 Uiso 1 1 calc R U . . .
H20B H 0.3161 0.4921 0.4975 0.100 Uiso 1 1 calc R U . . .
H20C H 0.4533 0.5809 0.4760 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1338(4) 0.5696(4) 0.4277(2) 0.0578(10) Uani 1 1 d . U . . .
H21A H 0.1174 0.5302 0.3760 0.087 Uiso 1 1 calc R U . . .
H21B H 0.0949 0.6228 0.4333 0.087 Uiso 1 1 calc R U . . .
H21C H 0.0984 0.5108 0.4627 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4401(3) 0.2872(3) 0.17988(18) 0.0397(7) Uani 1 1 d . U . . .
H22A H 0.4361 0.3489 0.1529 0.048 Uiso 0.306(15) 1 calc R U P B 1
H22B H 0.4093 0.2133 0.1451 0.048 Uiso 0.306(15) 1 calc R U P B 1
H22C H 0.4073 0.3189 0.1419 0.048 Uiso 0.694(15) 1 calc R U P B 2
H22D H 0.4362 0.2117 0.1571 0.048 Uiso 0.694(15) 1 calc R U P B 2
C25 C 0.4529(3) 0.3134(3) 0.31221(19) 0.0431(8) Uani 1 1 d . U . . .
H25A H 0.4249 0.3552 0.3517 0.052 Uiso 0.306(15) 1 calc R U P B 1
H25B H 0.4613 0.2487 0.3330 0.052 Uiso 0.306(15) 1 calc R U P B 1
H25C H 0.4281 0.2530 0.3471 0.052 Uiso 0.694(15) 1 calc R U P B 2
H25D H 0.4524 0.3850 0.3388 0.052 Uiso 0.694(15) 1 calc R U P B 2
C26 C 0.1480(3) 0.1692(4) 0.3805(2) 0.0501(9) Uani 1 1 d . U . . .
H26A H 0.2229 0.2346 0.4078 0.060 Uiso 1 1 calc R U . . .
H26B H 0.1690 0.1045 0.3632 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0398(4) 0.1276(4) 0.4307(2) 0.0558(10) Uani 1 1 d . U . . .
H27A H -0.0208 0.0449 0.4145 0.067 Uiso 1 1 calc R U . . .
H27B H 0.0690 0.1357 0.4838 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0159(4) 0.2083(4) 0.4202(3) 0.0641(11) Uani 1 1 d . U . . .
H28A H -0.1054 0.1734 0.4319 0.077 Uiso 1 1 calc R U . . .
H28B H 0.0302 0.2847 0.4519 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0010(4) 0.2215(4) 0.3393(3) 0.0683(12) Uani 1 1 d . U . . .
H29A H -0.0761 0.1612 0.3091 0.082 Uiso 1 1 calc R U . . .
H29B H 0.0098 0.3000 0.3300 0.082 Uiso 1 1 calc R U . . .
Li1 Li 0.2112(5) 0.2783(5) 0.2393(3) 0.0342(10) Uani 1 1 d . U . . .
Sc1 Sc 0.29314(4) 0.68195(4) 0.26198(3) 0.02266(15) Uani 1 1 d . U . . .
Si1 Si 0.00398(9) 0.57043(9) 0.17349(6) 0.0485(3) Uani 1 1 d . U . . .
Si2 Si 0.03807(8) 0.76130(8) 0.30850(6) 0.0386(2) Uani 1 1 d . U . . .
Si3 Si 0.42130(9) 0.91807(8) 0.16008(5) 0.0387(2) Uani 1 1 d . U . . .
Si4 Si 0.49087(12) 0.71496(10) 0.10287(6) 0.0560(3) Uani 1 1 d . U . . .
Si5 Si 0.56212(10) 0.80717(11) 0.38245(7) 0.0574(3) Uani 1 1 d . U . . .
Si6 Si 0.30788(10) 0.65608(10) 0.44902(5) 0.0464(3) Uani 1 1 d . U . . .
C23 C 0.5668(13) 0.3227(17) 0.2098(8) 0.040(3) Uani 0.306(15) 1 d . U P B 1
H23A H 0.6302 0.3715 0.1765 0.048 Uiso 0.306(15) 1 calc R U P B 1
H23B H 0.5806 0.2541 0.2178 0.048 Uiso 0.306(15) 1 calc R U P B 1
C24 C 0.5686(12) 0.3925(14) 0.2827(7) 0.042(3) Uani 0.306(15) 1 d . U P B 1
H24A H 0.6422 0.4088 0.3162 0.051 Uiso 0.306(15) 1 calc R U P B 1
H24B H 0.5683 0.4676 0.2747 0.051 Uiso 0.306(15) 1 calc R U P B 1
C14 C 0.475(3) 0.745(3) 0.0107(15) 0.076(7) Uani 0.306(15) 1 d . U P B 1
H14A H 0.3865 0.7173 -0.0035 0.114 Uiso 0.306(15) 1 calc R U P B 1
H14B H 0.5100 0.7038 -0.0242 0.114 Uiso 0.306(15) 1 calc R U P B 1
H14C H 0.5211 0.8294 0.0084 0.114 Uiso 0.306(15) 1 calc R U P B 1
C12 C 0.681(2) 0.808(2) 0.1298(13) 0.055(4) Uani 0.306(15) 1 d . U P B 1
H12A H 0.7267 0.7803 0.0935 0.083 Uiso 0.306(15) 1 calc R U P B 1
H12B H 0.6997 0.7951 0.1805 0.083 Uiso 0.306(15) 1 calc R U P B 1
H12C H 0.7082 0.8915 0.1281 0.083 Uiso 0.306(15) 1 calc R U P B 1
C23A C 0.5777(6) 0.3762(8) 0.2071(4) 0.0450(16) Uani 0.694(15) 1 d . U P B 2
H23C H 0.6391 0.3660 0.1739 0.054 Uiso 0.694(15) 1 calc R U P B 2
H23D H 0.5907 0.4584 0.2103 0.054 Uiso 0.694(15) 1 calc R U P B 2
C14A C 0.4194(13) 0.7108(12) 0.0041(6) 0.077(3) Uani 0.694(15) 1 d . U P B 2
H14D H 0.4341 0.6560 -0.0322 0.115 Uiso 0.694(15) 1 calc R U P B 2
H14E H 0.4592 0.7895 -0.0118 0.115 Uiso 0.694(15) 1 calc R U P B 2
H14F H 0.3290 0.6848 0.0066 0.115 Uiso 0.694(15) 1 calc R U P B 2
C12A C 0.6576(12) 0.7870(12) 0.0987(8) 0.089(4) Uani 0.694(15) 1 d . U P B 2
H12D H 0.6864 0.8718 0.1004 0.134 Uiso 0.694(15) 1 calc R U P B 2
H12E H 0.6813 0.7574 0.0518 0.134 Uiso 0.694(15) 1 calc R U P B 2
H12F H 0.6965 0.7714 0.1416 0.134 Uiso 0.694(15) 1 calc R U P B 2
C24A C 0.5860(5) 0.3416(8) 0.2834(3) 0.0440(18) Uani 0.694(15) 1 d . U P B 2
H24C H 0.6529 0.4067 0.3165 0.053 Uiso 0.694(15) 1 calc R U P B 2
H24D H 0.6016 0.2717 0.2801 0.053 Uiso 0.694(15) 1 calc R U P B 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'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C4_2 O1_2 C1_2 92.1(9) . . ?
C4_2 O1_2 Li1 130.0(10) . . ?
C1_2 O1_2 Li1 124.7(9) . . ?
C2_2 C1_2 O1_2 105.9(10) . . ?
C2_2 C1_2 H1C_2 110.6 . . ?
O1_2 C1_2 H1C_2 110.6 . . ?
C2_2 C1_2 H1D_2 110.6 . . ?
O1_2 C1_2 H1D_2 110.6 . . ?
H1C_2 C1_2 H1D_2 108.7 . . ?
C3_2 C2_2 C1_2 100.2(11) . . ?
C3_2 C2_2 H2C_2 111.7 . . ?
C1_2 C2_2 H2C_2 111.7 . . ?
C3_2 C2_2 H2D_2 111.7 . . ?
C1_2 C2_2 H2D_2 111.7 . . ?
H2C_2 C2_2 H2D_2 109.5 . . ?
C4_2 C3_2 C2_2 103.1(10) . . ?
C4_2 C3_2 H3C_2 111.1 . . ?
C2_2 C3_2 H3C_2 111.1 . . ?
C4_2 C3_2 H3D_2 111.1 . . ?
C2_2 C3_2 H3D_2 111.1 . . ?
H3C_2 C3_2 H3D_2 109.1 . . ?
O1_2 C4_2 C3_2 116.1(10) . . ?
O1_2 C4_2 H4C_2 108.3 . . ?
C3_2 C4_2 H4C_2 108.3 . . ?
O1_2 C4_2 H4D_2 108.3 . . ?
C3_2 C4_2 H4D_2 108.3 . . ?
H4C_2 C4_2 H4D_2 107.4 . . ?
C4_1 O1_1 C1_1 99.2(6) . . ?
C4_1 O1_1 Li1 134.2(7) . . ?
C1_1 O1_1 Li1 125.7(6) . . ?
C2_1 C1_1 O1_1 100.1(7) . . ?
C2_1 C1_1 H1A_1 111.7 . . ?
O1_1 C1_1 H1A_1 111.7 . . ?
C2_1 C1_1 H1B_1 111.7 . . ?
O1_1 C1_1 H1B_1 111.7 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C3_1 C2_1 C1_1 102.7(9) . . ?
C3_1 C2_1 H2A_1 111.2 . . ?
C1_1 C2_1 H2A_1 111.2 . . ?
C3_1 C2_1 H2B_1 111.2 . . ?
C1_1 C2_1 H2B_1 111.2 . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C4_1 C3_1 C2_1 103.6(7) . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3B_1 111.0 . . ?
C2_1 C3_1 H3B_1 111.0 . . ?
H3A_1 C3_1 H3B_1 109.0 . . ?
O1_1 C4_1 C3_1 115.5(7) . . ?
O1_1 C4_1 H4A_1 108.4 . . ?
C3_1 C4_1 H4A_1 108.4 . . ?
O1_1 C4_1 H4B_1 108.4 . . ?
C3_1 C4_1 H4B_1 108.4 . . ?
H4A_1 C4_1 H4B_1 107.5 . . ?
Si2 C1 Si1 115.09(15) . . ?
Si2 C1 Sc1 128.48(16) . . ?
Si1 C1 Sc1 110.87(14) . . ?
Si2 C1 H1 97.8 . . ?
Si1 C1 H1 97.8 . . ?
Sc1 C1 H1 97.8 . . ?
C22 O1 C25 108.9(2) . . ?
C22 O1 Li1 118.2(2) . . ?
C25 O1 Li1 124.2(2) . . ?
Li1 Cl1 Sc1 177.26(13) . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C2 H2G 109.5 . . ?
H2E C2 H2G 109.5 . . ?
H2F C2 H2G 109.5 . . ?
C26 O2 C29 107.4(3) . . ?
C26 O2 Li1 125.2(2) . . ?
C29 O2 Li1 124.1(3) . . ?
Si1 C3 H3E 109.5 . . ?
Si1 C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
Si1 C3 H3G 109.5 . . ?
H3E C3 H3G 109.5 . . ?
H3F C3 H3G 109.5 . . ?
Si1 C4 H4E 109.5 . . ?
Si1 C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
Si1 C4 H4G 109.5 . . ?
H4E C4 H4G 109.5 . . ?
H4F C4 H4G 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 Si3 115.71(16) . . ?
Si4 C8 Sc1 126.05(16) . . ?
Si3 C8 Sc1 114.55(14) . . ?
Si4 C8 H8 98(3) . . ?
Si3 C8 H8 107(3) . . ?
Sc1 C8 H8 85(3) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C15 Si6 114.56(15) . . ?
Si5 C15 Sc1 116.48(15) . . ?
Si6 C15 Sc1 111.90(15) . . ?
Si5 C15 H15 104.0 . . ?
Si6 C15 H15 104.0 . . ?
Sc1 C15 H15 104.0 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 103.9(6) . . ?
O1 C22 C23A 106.2(3) . . ?
O1 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O1 C22 H22C 110.5 . . ?
C23A C22 H22C 110.5 . . ?
O1 C22 H22D 110.5 . . ?
C23A C22 H22D 110.5 . . ?
H22C C22 H22D 108.7 . . ?
C24 C25 O1 101.8(6) . . ?
O1 C25 C24A 105.9(3) . . ?
C24 C25 H25A 111.4 . . ?
O1 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
O1 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
O1 C25 H25C 110.6 . . ?
C24A C25 H25C 110.6 . . ?
O1 C25 H25D 110.6 . . ?
C24A C25 H25D 110.6 . . ?
H25C C25 H25D 108.7 . . ?
O2 C26 C27 106.3(3) . . ?
O2 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O2 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 102.1(3) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C27 102.1(3) . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.2 . . ?
O2 C29 C28 107.4(3) . . ?
O2 C29 H29A 110.2 . . ?
C28 C29 H29A 110.2 . . ?
O2 C29 H29B 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O1_1 Li1 O2 111.8(4) . . ?
O1_1 Li1 O1 108.2(4) . . ?
O2 Li1 O1 111.0(3) . . ?
O2 Li1 O1_2 104.8(5) . . ?
O1 Li1 O1_2 118.9(6) . . ?
O1_1 Li1 Cl1 110.0(4) . . ?
O2 Li1 Cl1 107.7(2) . . ?
O1 Li1 Cl1 108.1(2) . . ?
O1_2 Li1 Cl1 105.7(5) . . ?
C8 Sc1 C1 107.61(12) . . ?
C8 Sc1 C15 108.11(13) . . ?
C1 Sc1 C15 116.46(11) . . ?
C8 Sc1 Cl1 112.25(8) . . ?
C1 Sc1 Cl1 110.87(8) . . ?
C15 Sc1 Cl1 101.54(8) . . ?
C8 Sc1 H8 22.3(12) . . ?
C1 Sc1 H8 125.5(12) . . ?
C15 Sc1 H8 87.0(12) . . ?
Cl1 Sc1 H8 111.1(11) . . ?
C1 Si1 C3 113.05(18) . . ?
C1 Si1 C2 109.15(17) . . ?
C3 Si1 C2 107.9(2) . . ?
C1 Si1 C4 114.46(17) . . ?
C3 Si1 C4 106.88(19) . . ?
C2 Si1 C4 104.9(2) . . ?
C1 Si2 C7 114.59(14) . . ?
C1 Si2 C5 112.67(17) . . ?
C7 Si2 C5 106.60(19) . . ?
C1 Si2 C6 111.10(17) . . ?
C7 Si2 C6 103.62(17) . . ?
C5 Si2 C6 107.64(17) . . ?
C8 Si3 C10 110.49(15) . . ?
C8 Si3 C9 114.08(18) . . ?
C10 Si3 C9 106.79(17) . . ?
C8 Si3 C11 113.96(16) . . ?
C10 Si3 C11 105.39(18) . . ?
C9 Si3 C11 105.51(19) . . ?
C14 Si4 C8 116.6(11) . . ?
C12A Si4 C8 116.0(4) . . ?
C14 Si4 C13 111.5(12) . . ?
C12A Si4 C13 104.8(5) . . ?
C8 Si4 C13 115.23(16) . . ?
C12A Si4 C14A 107.1(5) . . ?
C8 Si4 C14A 110.8(4) . . ?
C13 Si4 C14A 101.6(5) . . ?
C14 Si4 C12 103.4(11) . . ?
C8 Si4 C12 102.2(7) . . ?
C13 Si4 C12 106.0(6) . . ?
C15 Si5 C18 110.37(18) . . ?
C15 Si5 C17 115.7(2) . . ?
C18 Si5 C17 106.1(3) . . ?
C15 Si5 C16 113.88(18) . . ?
C18 Si5 C16 107.9(2) . . ?
C17 Si5 C16 102.2(3) . . ?
C15 Si6 C19 111.9(2) . . ?
C15 Si6 C21 113.98(15) . . ?
C19 Si6 C21 104.2(2) . . ?
C15 Si6 C20 112.70(16) . . ?
C19 Si6 C20 108.71(19) . . ?
C21 Si6 C20 104.8(2) . . ?
C22 C23 C24 100.8(11) . . ?
C22 C23 H23A 111.6 . . ?
C24 C23 H23A 111.6 . . ?
C22 C23 H23B 111.6 . . ?
C24 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
C25 C24 C23 101.0(11) . . ?
C25 C24 H24A 111.6 . . ?
C23 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24A C23A C22 100.9(5) . . ?
C24A C23A H23C 111.6 . . ?
C22 C23A H23C 111.6 . . ?
C24A C23A H23D 111.6 . . ?
C22 C23A H23D 111.6 . . ?
H23C C23A H23D 109.4 . . ?
Si4 C14A H14D 109.5 . . ?
Si4 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si4 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si4 C12A H12D 109.5 . . ?
Si4 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si4 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C23A C24A C25 102.2(5) . . ?
C23A C24A H24C 111.3 . . ?
C25 C24A H24C 111.3 . . ?
C23A C24A H24D 111.3 . . ?
C25 C24A H24D 111.3 . . ?
H24C C24A H24D 109.2 . . ?
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
O1_2 C4_2 1.399(12) . ?
O1_2 C1_2 1.502(11) . ?
O1_2 Li1 1.921(13) . ?
C1_2 C2_2 1.444(13) . ?
C1_2 H1C_2 0.9900 . ?
C1_2 H1D_2 0.9900 . ?
C2_2 C3_2 1.421(13) . ?
C2_2 H2C_2 0.9900 . ?
C2_2 H2D_2 0.9900 . ?
C3_2 C4_2 1.409(12) . ?
C3_2 H3C_2 0.9900 . ?
C3_2 H3D_2 0.9900 . ?
C4_2 H4C_2 0.9900 . ?
C4_2 H4D_2 0.9900 . ?
O1_1 C4_1 1.335(8) . ?
O1_1 C1_1 1.535(10) . ?
O1_1 Li1 1.900(10) . ?
C1_1 C2_1 1.482(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.448(11) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.390(9) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 Si2 1.847(3) . ?
C1 Si1 1.869(3) . ?
C1 Sc1 2.246(3) . ?
C1 H1 1.0000 . ?
O1 C22 1.442(4) . ?
O1 C25 1.448(4) . ?
O1 Li1 1.920(5) . ?
Cl1 Li1 2.370(5) . ?
Cl1 Sc1 2.4231(10) . ?
C2 Si1 1.876(5) . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C2 H2G 0.9800 . ?
O2 C26 1.416(4) . ?
O2 C29 1.446(4) . ?
O2 Li1 1.907(6) . ?
C3 Si1 1.870(4) . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
C3 H3G 0.9800 . ?
C4 Si1 1.886(4) . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C4 H4G 0.9800 . ?
C5 Si2 1.885(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.887(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.873(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si4 1.853(3) . ?
C8 Si3 1.863(3) . ?
C8 Sc1 2.233(3) . ?
C8 H8 0.89(5) . ?
C9 Si3 1.885(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.884(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.890(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 Si4 1.855(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 Si5 1.836(3) . ?
C15 Si6 1.858(3) . ?
C15 Sc1 2.252(3) . ?
C15 H15 1.0000 . ?
C16 Si5 1.894(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si5 1.893(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si5 1.887(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si6 1.863(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si6 1.890(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si6 1.880(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.451(14) . ?
C22 C23A 1.561(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C25 C24 1.445(13) . ?
C25 C24A 1.567(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C27 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.479(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Sc1 H8 2.33(5) . ?
Si4 C14 1.76(3) . ?
Si4 C12A 1.787(12) . ?
Si4 C14A 1.946(11) . ?
Si4 C12 2.07(2) . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23A C24A 1.497(10) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
