#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:26:28 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039876.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_7039876
loop_
_publ_author_name
'Spallek, Tatiana'
'Heß, Oliver'
'Meermann-Zimmermann, Melanie'
'Meermann, Christian'
'Klimpel, Michael G.'
'Estler, Frank'
'Schneider, David'
'Scherer, Wolfgang'
'Tafipolsky, Maxim'
'Törnroos, Karl W'
'Maichle-Mössmer, Cäcilia'
'Sirsch, Peter'
'Anwander, Reiner'
_publ_section_title
;
 Synthesis and structural diversity of trivalent rare-earth metal
 diisopropylamide complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13750
_journal_page_last               13765
_journal_paper_doi               10.1039/c6dt01568a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H88 Cl8 N4 O4 Sc4'
_chemical_formula_weight         1152.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.116(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5846(4)
_cell_length_b                   18.8814(5)
_cell_length_c                   13.1895(4)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.243
_cell_volume                     2873.49(15)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70969
_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         28.281
_diffrn_reflns_theta_min         1.888
_diffrn_source                   I-mus
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0318
_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)+(0.0266P)²+1.2777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             7136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01568a2.cif
_cod_data_source_block           mo_ts167_2_0m
_cod_depositor_comments
'Adding full bibliography for 7039866--7039885.cif.'
_cod_database_code               7039876
_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   0.915
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.32070(3) 0.78978(2) 0.42288(2) 0.01337(8) Uani 1 1 d . . . . .
Sc2 Sc 0.35922(3) 0.96317(2) 0.56905(2) 0.01121(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20093(3) 0.90253(2) 0.45206(3) 0.01550(9) Uani 1 1 d . . . . .
Cl2 Cl 0.45366(4) 0.97271(2) 0.38253(3) 0.01548(9) Uani 1 1 d . . . . .
Cl3 Cl 0.48463(4) 0.74491(2) 0.34655(3) 0.02218(10) Uani 1 1 d . . . . .
Cl4 Cl 0.44812(4) 0.83842(2) 0.57389(3) 0.01542(9) Uani 1 1 d . . . . .
O1 O 0.28096(10) 1.06176(6) 0.51812(8) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.23770(11) 0.80442(7) 0.26928(9) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.24271(12) 0.70694(7) 0.47447(10) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.28604(12) 0.95817(7) 0.69911(10) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.23092(17) 0.63127(9) 0.44783(14) 0.0207(4) Uani 1 1 d . . . . .
H1 H 0.1654 0.6113 0.4833 0.025 Uiso 1 1 calc R U . . .
C2 C 0.20170(19) 0.62255(11) 0.33367(14) 0.0295(5) Uani 1 1 d . . . . .
H2A H 0.1920 0.5721 0.3173 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2647 0.6421 0.2973 0.044 Uiso 1 1 calc R U . . .
H2C H 0.1296 0.6478 0.3129 0.044 Uiso 1 1 calc R U . . .
C3 C 0.33997(18) 0.58863(11) 0.48093(16) 0.0288(5) Uani 1 1 d . . . . .
H3A H 0.3284 0.5391 0.4600 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3554 0.5910 0.5551 0.043 Uiso 1 1 calc R U . . .
H3C H 0.4060 0.6084 0.4489 0.043 Uiso 1 1 calc R U . . .
C4 C 0.19116(15) 0.72896(10) 0.56822(12) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.2093 0.7805 0.5772 0.021 Uiso 1 1 calc R U . . .
C5 C 0.05935(16) 0.72336(11) 0.55860(15) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.0366 0.6734 0.5532 0.039 Uiso 1 1 calc R U . . .
H5B H 0.0277 0.7488 0.4976 0.039 Uiso 1 1 calc R U . . .
H5C H 0.0290 0.7443 0.6188 0.039 Uiso 1 1 calc R U . . .
C6 C 0.24329(17) 0.69264(10) 0.66486(13) 0.0229(4) Uani 1 1 d . . . . .
H6A H 0.2257 0.6419 0.6612 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2102 0.7132 0.7240 0.034 Uiso 1 1 calc R U . . .
H6C H 0.3275 0.6994 0.6715 0.034 Uiso 1 1 calc R U . . .
C7 C 0.16811(15) 0.96223(9) 0.73349(13) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.1761 0.9675 0.8092 0.023 Uiso 1 1 calc R U . . .
C8 C 0.09753(17) 0.89529(10) 0.70758(15) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.0842 0.8905 0.6335 0.039 Uiso 1 1 calc R U . . .
H8B H 0.0229 0.8985 0.7369 0.039 Uiso 1 1 calc R U . . .
H8C H 0.1402 0.8539 0.7357 0.039 Uiso 1 1 calc R U . . .
C9 C 0.10073(16) 1.02578(10) 0.68883(16) 0.0256(4) Uani 1 1 d . . . . .
H9A H 0.0951 1.0231 0.6143 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1409 1.0695 0.7113 0.038 Uiso 1 1 calc R U . . .
H9C H 0.0227 1.0257 0.7121 0.038 Uiso 1 1 calc R U . . .
C10 C 0.37719(16) 0.93767(10) 0.77940(13) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.4492 0.9305 0.7441 0.023 Uiso 1 1 calc R U . . .
C11 C 0.35477(18) 0.86713(11) 0.83208(15) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.2858 0.8715 0.8696 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4219 0.8551 0.8795 0.042 Uiso 1 1 calc R U . . .
H11C H 0.3423 0.8297 0.7808 0.042 Uiso 1 1 calc R U . . .
C12 C 0.40542(18) 0.99648(11) 0.85734(14) 0.0281(5) Uani 1 1 d . . . . .
H12A H 0.4237 1.0402 0.8219 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4723 0.9824 0.9038 0.042 Uiso 1 1 calc R U . . .
H12C H 0.3384 1.0046 0.8963 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30401(16) 1.12668(9) 0.57819(13) 0.0190(4) Uani 1 1 d . . . . .
H13A H 0.3831 1.1446 0.5708 0.023 Uiso 1 1 calc R U . . .
H13B H 0.2957 1.1180 0.6512 0.023 Uiso 1 1 calc R U . . .
C14 C 0.21379(17) 1.17838(10) 0.53422(14) 0.0236(4) Uani 1 1 d . . . . .
H14A H 0.2392 1.2280 0.5460 0.028 Uiso 1 1 calc R U . . .
H14B H 0.1387 1.1711 0.5631 0.028 Uiso 1 1 calc R U . . .
C15 C 0.20610(17) 1.15945(10) 0.42133(14) 0.0228(4) Uani 1 1 d . . . . .
H15A H 0.1329 1.1768 0.3854 0.027 Uiso 1 1 calc R U . . .
H15B H 0.2724 1.1792 0.3881 0.027 Uiso 1 1 calc R U . . .
C16 C 0.21000(17) 1.07920(10) 0.42385(13) 0.0210(4) Uani 1 1 d . . . . .
H16A H 0.1311 1.0593 0.4246 0.025 Uiso 1 1 calc R U . . .
H16B H 0.2456 1.0604 0.3639 0.025 Uiso 1 1 calc R U . . .
C17 C 0.11317(17) 0.80406(12) 0.23892(15) 0.0286(5) Uani 1 1 d . . . . .
H17A H 0.0707 0.8303 0.2889 0.034 Uiso 1 1 calc R U . . .
H17B H 0.0834 0.7549 0.2340 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0992(2) 0.83964(16) 0.13717(19) 0.0536(7) Uani 1 1 d . . . . .
H18A H 0.0994 0.8046 0.0813 0.064 Uiso 0.782(12) 1 calc R U P A 1
H18B H 0.0263 0.8672 0.1287 0.064 Uiso 0.782(12) 1 calc R U P A 1
H18C H 0.0556 0.8083 0.0872 0.064 Uiso 0.218(12) 1 calc R U P A 2
H18D H 0.0546 0.8841 0.1421 0.064 Uiso 0.218(12) 1 calc R U P A 2
C19 C 0.2015(4) 0.8867(3) 0.1393(4) 0.0470(13) Uani 0.782(12) 1 d . . P A 1
H19A H 0.1869 0.9318 0.1744 0.056 Uiso 0.782(12) 1 calc R U P A 1
H19B H 0.2212 0.8974 0.0694 0.056 Uiso 0.782(12) 1 calc R U P A 1
C19A C 0.2123(12) 0.8553(9) 0.1033(9) 0.038(4) Uani 0.218(12) 1 d . . P A 2
H19C H 0.2148 0.9044 0.0771 0.046 Uiso 0.218(12) 1 calc R U P A 2
H19D H 0.2307 0.8222 0.0488 0.046 Uiso 0.218(12) 1 calc R U P A 2
C20 C 0.29617(19) 0.84620(11) 0.19629(14) 0.0304(5) Uani 1 1 d . . . . .
H20A H 0.3360 0.8151 0.1500 0.037 Uiso 0.782(12) 1 calc R U P A 1
H20B H 0.3538 0.8786 0.2316 0.037 Uiso 0.782(12) 1 calc R U P A 1
H20C H 0.3669 0.8215 0.1783 0.037 Uiso 0.218(12) 1 calc R U P A 2
H20D H 0.3188 0.8930 0.2257 0.037 Uiso 0.218(12) 1 calc R U P A 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Sc1 O2 104.19(5) . .
N1 Sc1 Cl3 105.82(4) . .
O2 Sc1 Cl3 87.39(4) . .
N1 Sc1 Cl4 105.66(4) . .
O2 Sc1 Cl4 149.18(4) . .
Cl3 Sc1 Cl4 91.750(18) . .
N1 Sc1 Cl1 109.58(4) . .
O2 Sc1 Cl1 80.57(4) . .
Cl3 Sc1 Cl1 144.40(2) . .
Cl4 Sc1 Cl1 82.409(16) . .
O2 Sc1 C4 118.13(5) . .
Cl3 Sc1 C4 130.00(4) . .
Cl4 Sc1 C4 85.45(4) . .
Cl1 Sc1 C4 84.72(4) . .
N2 Sc2 O1 96.35(5) . .
N2 Sc2 Cl2 103.22(4) . 3_676
O1 Sc2 Cl2 89.57(3) . 3_676
N2 Sc2 Cl1 99.30(4) . .
O1 Sc2 Cl1 86.53(3) . .
Cl2 Sc2 Cl1 157.435(18) 3_676 .
N2 Sc2 Cl4 97.83(4) . .
O1 Sc2 Cl4 163.27(3) . .
Cl2 Sc2 Cl4 95.767(17) 3_676 .
Cl1 Sc2 Cl4 82.463(16) . .
N2 Sc2 Cl2 177.63(4) . .
O1 Sc2 Cl2 81.73(3) . .
Cl2 Sc2 Cl2 78.210(16) 3_676 .
Cl1 Sc2 Cl2 79.235(15) . .
Cl4 Sc2 Cl2 83.865(15) . .
O1 Sc2 C10 116.70(5) . .
Cl2 Sc2 C10 81.10(4) 3_676 .
Cl1 Sc2 C10 120.36(4) . .
Cl4 Sc2 C10 79.85(4) . .
Cl2 Sc2 C10 152.14(4) . .
Sc2 Cl1 Sc1 95.327(17) . .
Sc2 Cl2 Sc2 101.790(16) 3_676 .
Sc1 Cl4 Sc2 96.220(17) . .
C16 O1 C13 109.32(12) . .
C16 O1 Sc2 130.40(10) . .
C13 O1 Sc2 120.10(10) . .
C20 O2 C17 109.08(14) . .
C20 O2 Sc1 119.33(11) . .
C17 O2 Sc1 126.59(10) . .
C1 N1 C4 115.82(13) . .
C1 N1 Sc1 136.62(11) . .
C4 N1 Sc1 107.39(10) . .
C10 N2 C7 114.45(13) . .
C10 N2 Sc2 107.40(10) . .
C7 N2 Sc2 137.79(11) . .
N1 C1 C2 110.37(15) . .
N1 C1 C3 112.68(15) . .
C2 C1 C3 109.32(16) . .
N1 C1 H1 108.1 . .
C2 C1 H1 108.1 . .
C3 C1 H1 108.1 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C6 114.39(14) . .
N1 C4 C5 112.76(14) . .
C6 C4 C5 110.96(15) . .
C6 C4 Sc1 124.29(12) . .
C5 C4 Sc1 124.64(12) . .
N1 C4 H4 106.0 . .
C6 C4 H4 106.0 . .
C5 C4 H4 106.0 . .
Sc1 C4 H4 63.9 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 C9 112.22(14) . .
N2 C7 C8 112.27(14) . .
C9 C7 C8 108.67(16) . .
N2 C7 H7 107.8 . .
C9 C7 H7 107.8 . .
C8 C7 H7 107.8 . .
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 . .
N2 C10 C12 112.81(15) . .
N2 C10 C11 114.36(15) . .
C12 C10 C11 111.14(15) . .
C12 C10 Sc2 122.20(12) . .
C11 C10 Sc2 126.59(12) . .
N2 C10 H10 105.9 . .
C12 C10 H10 105.9 . .
C11 C10 H10 105.9 . .
Sc2 C10 H10 63.6 . .
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 C14 104.24(14) . .
O1 C13 H13A 110.9 . .
C14 C13 H13A 110.9 . .
O1 C13 H13B 110.9 . .
C14 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
C13 C14 C15 101.64(14) . .
C13 C14 H14A 111.4 . .
C15 C14 H14A 111.4 . .
C13 C14 H14B 111.4 . .
C15 C14 H14B 111.4 . .
H14A C14 H14B 109.3 . .
C16 C15 C14 102.34(14) . .
C16 C15 H15A 111.3 . .
C14 C15 H15A 111.3 . .
C16 C15 H15B 111.3 . .
C14 C15 H15B 111.3 . .
H15A C15 H15B 109.2 . .
O1 C16 C15 104.87(14) . .
O1 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
O1 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.8 . .
O2 C17 C18 105.59(17) . .
O2 C17 H17A 110.6 . .
C18 C17 H17A 110.6 . .
O2 C17 H17B 110.6 . .
C18 C17 H17B 110.6 . .
H17A C17 H17B 108.8 . .
C19A C18 C17 109.8(4) . .
C19 C18 C17 103.3(2) . .
C19 C18 H18A 111.1 . .
C17 C18 H18A 111.1 . .
C19 C18 H18B 111.1 . .
C17 C18 H18B 111.1 . .
H18A C18 H18B 109.1 . .
C19A C18 H18C 109.7 . .
C17 C18 H18C 109.7 . .
C19A C18 H18D 109.7 . .
C17 C18 H18D 109.7 . .
H18C C18 H18D 108.2 . .
C18 C19 C20 104.7(3) . .
C18 C19 H19A 110.8 . .
C20 C19 H19A 110.8 . .
C18 C19 H19B 110.8 . .
C20 C19 H19B 110.8 . .
H19A C19 H19B 108.9 . .
C18 C19A C20 105.1(7) . .
C18 C19A H19C 110.7 . .
C20 C19A H19C 110.7 . .
C18 C19A H19D 110.7 . .
C20 C19A H19D 110.7 . .
H19C C19A H19D 108.8 . .
O2 C20 C19 104.3(2) . .
O2 C20 C19A 107.2(5) . .
O2 C20 H20A 110.9 . .
C19 C20 H20A 110.9 . .
O2 C20 H20B 110.9 . .
C19 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
O2 C20 H20C 110.3 . .
C19A C20 H20C 110.3 . .
O2 C20 H20D 110.3 . .
C19A C20 H20D 110.3 . .
H20C C20 H20D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 N1 1.9584(14) .
Sc1 O2 2.1813(12) .
Sc1 Cl3 2.3830(5) .
Sc1 Cl4 2.5426(5) .
Sc1 Cl1 2.5886(5) .
Sc1 C4 2.7854(17) .
Sc2 N2 1.9824(14) .
Sc2 O1 2.1516(12) .
Sc2 Cl2 2.5150(5) 3_676
Sc2 Cl1 2.5594(5) .
Sc2 Cl4 2.5693(5) .
Sc2 Cl2 2.7859(5) .
Sc2 C10 2.8053(17) .
Cl2 Sc2 2.5150(5) 3_676
O1 C16 1.466(2) .
O1 C13 1.471(2) .
O2 C20 1.458(2) .
O2 C17 1.462(2) .
N1 C1 1.475(2) .
N1 C4 1.480(2) .
N2 C10 1.479(2) .
N2 C7 1.479(2) .
C1 C2 1.522(3) .
C1 C3 1.528(3) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.524(2) .
C4 C5 1.525(3) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C9 1.521(3) .
C7 C8 1.527(3) .
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 C12 1.529(3) .
C10 C11 1.535(3) .
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 C14 1.508(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.526(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.516(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.497(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19A 1.452(14) .
C18 C19 1.480(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 H18C 0.9900 .
C18 H18D 0.9900 .
C19 C20 1.485(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19A C20 1.505(12) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 H20C 0.9900 .
C20 H20D 0.9900 .
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
C4 N1 C1 C2 138.74(16)
Sc1 N1 C1 C2 -46.7(2)
C4 N1 C1 C3 -98.74(18)
Sc1 N1 C1 C3 75.8(2)
C1 N1 C4 C6 61.2(2)
Sc1 N1 C4 C6 -114.89(14)
C1 N1 C4 C5 -66.9(2)
Sc1 N1 C4 C5 117.07(14)
C1 N1 C4 Sc1 176.07(18)
C10 N2 C7 C9 139.02(16)
Sc2 N2 C7 C9 -48.9(2)
C10 N2 C7 C8 -98.22(17)
Sc2 N2 C7 C8 73.8(2)
C7 N2 C10 C12 -72.22(19)
Sc2 N2 C10 C12 113.37(14)
C7 N2 C10 C11 56.09(19)
Sc2 N2 C10 C11 -118.32(14)
C7 N2 C10 Sc2 174.41(17)
C16 O1 C13 C14 17.92(18)
Sc2 O1 C13 C14 -166.43(11)
O1 C13 C14 C15 -36.58(18)
C13 C14 C15 C16 41.48(19)
C13 O1 C16 C15 8.44(18)
Sc2 O1 C16 C15 -166.62(11)
C14 C15 C16 O1 -30.99(18)
C20 O2 C17 C18 7.0(2)
Sc1 O2 C17 C18 161.42(15)
O2 C17 C18 C19A 4.8(8)
O2 C17 C18 C19 -26.5(3)
C19A C18 C19 C20 -70.3(9)
C17 C18 C19 C20 36.2(4)
C19 C18 C19A C20 68.5(10)
C17 C18 C19A C20 -14.2(12)
C17 O2 C20 C19 15.4(3)
Sc1 O2 C20 C19 -141.2(3)
C17 O2 C20 C19A -15.8(7)
Sc1 O2 C20 C19A -172.4(7)
C18 C19 C20 O2 -32.1(4)
C18 C19 C20 C19A 67.6(11)
C18 C19A C20 O2 18.2(12)
C18 C19A C20 C19 -70.8(11)
