#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301716.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_4301716
loop_
_publ_author_name
'Christian Meermann'
'Karl W. Törnroos'
'Reiner Anwander'
_publ_contact_author_address
;
       Department of Chemistry,
       University of Bergen,
       Allegaten 41,
       N-5007 Bergen,
       Norway.
;
_publ_contact_author_email       karl.tornroos@kj.uib.no
_publ_contact_author_fax         '+47 55 58 3552'
_publ_contact_author_name
;
       Prof. Karl Wilhelm Törnroos
;
_publ_contact_author_phone       '+47 55 58 9490'
_publ_section_title
;
Scandium SALEN Complexes Bearing Chloro, Aryloxo, and Hydroxo Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2561
_journal_page_last               2570
_journal_paper_doi               10.1021/ic802082b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H60 Cl N2 O3 Sc, 3(C4 H8 O)'
_chemical_formula_sum            'C52 H84 Cl N2 O6 Sc'
_chemical_formula_weight         913.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.805(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8966(6)
_cell_length_b                   27.1729(13)
_cell_length_c                   16.5478(8)
_cell_measurement_reflns_used    22863
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.294
_cell_volume                     5271.2(4)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61209
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '28 h'
_diffrn_standards_number         630
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.95681
_exptl_absorpt_correction_T_min  0.90715
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         9621
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1011P)²+7.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                7483
_reflns_number_total             9621
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic802082b_si_001_6.cif
_cod_data_source_block           Compound5b
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4301716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.63745(11) 0.01278(13) 0.28362(7) 0.0311(3) Uani 1 1 d . . .
Sc2 Sc 0.87758(11) -0.06175(13) 0.71740(7) 0.0311(3) Uani 1 1 d . . .
Cl1 Cl 0.51296(15) 0.02185(14) 0.38547(10) 0.0421(4) Uani 1 1 d . . .
Cl2 Cl 0.99789(15) -0.07782(14) 0.61475(11) 0.0447(5) Uani 1 1 d . . .
O1 O 0.6324(3) -0.0595(2) 0.2716(3) 0.0328(10) Uani 1 1 d . . .
N1 N 0.7965(5) -0.0034(2) 0.3729(3) 0.0320(12) Uani 1 1 d . . .
O2 O 0.5419(4) 0.0510(2) 0.1957(3) 0.0390(12) Uani 1 1 d . . .
N2 N 0.7117(5) 0.0869(2) 0.3213(4) 0.0352(13) Uani 1 1 d . . .
O3 O 0.7621(4) 0.0111(2) 0.1926(3) 0.0419(11) Uani 1 1 d . . .
N3 N 0.7298(5) -0.0492(2) 0.6165(3) 0.0335(12) Uani 1 1 d . . .
O4 O 0.9753(4) -0.0961(2) 0.8081(3) 0.0394(12) Uani 1 1 d . . .
N4 N 0.7900(5) -0.1340(2) 0.6998(3) 0.0344(13) Uani 1 1 d . . .
C5 C 0.8400(7) 0.0970(3) 0.7198(5) 0.0412(18) Uani 1 1 d . . .
O5 O 0.8802(4) 0.0109(2) 0.7198(3) 0.0344(11) Uani 1 1 d . . .
O6 O 0.7560(4) -0.0538(2) 0.8095(3) 0.0359(10) Uani 1 1 d . . .
C8 C 0.8157(6) 0.0490(3) 0.6895(4) 0.0342(15) Uani 1 1 d . . .
C9 C 0.6870(6) -0.0981(3) 0.3032(4) 0.0314(15) Uani 1 1 d . . .
C10 C 0.5628(7) 0.1854(3) 0.1965(5) 0.0449(18) Uani 1 1 d . . .
H10A H 0.6084 0.2104 0.2258 0.054 Uiso 1 1 calc R . .
C11 C 0.5541(6) -0.1522(3) 0.2019(4) 0.0378(17) Uani 1 1 d D . .
C12 C 1.0926(7) -0.1517(4) 0.8964(6) 0.057(2) Uani 1 1 d . . .
C13 C 0.5202(6) 0.0974(3) 0.1759(4) 0.0373(16) Uani 1 1 d . . .
C14 C 0.6560(6) -0.1459(3) 0.2725(4) 0.0315(15) Uani 1 1 d . . .
C15 C 0.6546(7) 0.0805(4) 0.5937(5) 0.048(2) Uani 1 1 d . . .
H15A H 0.5918 0.0748 0.5511 0.057 Uiso 1 1 calc R . .
C17 C 0.7827(5) -0.0935(3) 0.3671(4) 0.0312(14) Uani 1 1 d . . .
C18 C 1.2274(7) -0.0849(4) 0.8742(5) 0.067(3) Uani 1 1 d D . .
H18A H 1.1725 -0.0790 0.8239 0.101 Uiso 1 1 calc R . .
H18B H 1.2889 -0.1061 0.8619 0.101 Uiso 1 1 calc R . .
H18C H 1.2595 -0.0534 0.8961 0.101 Uiso 1 1 calc R . .
C19 C 0.6889(6) -0.0076(3) 0.5908(4) 0.0344(15) Uani 1 1 d . . .
H19A H 0.6303 -0.0082 0.5440 0.041 Uiso 1 1 calc R . .
C20 C 0.7216(6) 0.0407(3) 0.6246(4) 0.0362(16) Uani 1 1 d . . .
C22 C 0.9415(7) 0.1071(3) 0.7879(5) 0.0439(18) Uani 1 1 d D . .
C23 C 0.9988(7) -0.1417(3) 0.8319(5) 0.0418(18) Uani 1 1 d . . .
C24 C 0.8301(6) -0.0461(3) 0.3981(4) 0.0322(15) Uani 1 1 d . . .
H24A H 0.8930 -0.0474 0.4420 0.039 Uiso 1 1 calc R . .
C25 C 0.8417(6) -0.1355(3) 0.4017(4) 0.0344(15) Uani 1 1 d . . .
H25A H 0.9035 -0.1317 0.4459 0.041 Uiso 1 1 calc R . .
C27 C 0.7182(6) -0.1858(3) 0.3072(4) 0.0386(17) Uani 1 1 d . . .
H27A H 0.6971 -0.2175 0.2856 0.046 Uiso 1 1 calc R . .
C28 C 1.0929(7) -0.0730(4) 0.9753(5) 0.071(3) Uani 1 1 d D . .
H28A H 1.0407 -0.0563 0.9316 0.106 Uiso 1 1 calc R . .
H28B H 1.1418 -0.0485 1.0077 0.106 Uiso 1 1 calc R . .
H28C H 1.0487 -0.0907 1.0109 0.106 Uiso 1 1 calc R . .
C30 C 0.3527(6) 0.0695(3) 0.0664(4) 0.0446(18) Uani 1 1 d D . .
C31 C 0.5761(7) -0.1244(3) 0.1256(4) 0.0426(17) Uani 1 1 d D . .
H31A H 0.6460 -0.1369 0.1090 0.064 Uiso 1 1 calc R . .
H31B H 0.5850 -0.0892 0.1382 0.064 Uiso 1 1 calc R . .
H31C H 0.5116 -0.1292 0.0810 0.064 Uiso 1 1 calc R . .
C32 C 0.9302(7) -0.1806(3) 0.7963(5) 0.0480(19) Uani 1 1 d . . .
C33 C 0.9272(7) 0.0785(3) 0.8659(4) 0.0491(19) Uani 1 1 d D . .
H33A H 0.9341 0.0431 0.8562 0.074 Uiso 1 1 calc R . .
H33B H 0.8519 0.0855 0.8797 0.074 Uiso 1 1 calc R . .
H33C H 0.9865 0.0887 0.9114 0.074 Uiso 1 1 calc R . .
C34 C 0.5861(6) 0.1358(3) 0.2180(5) 0.0388(17) Uani 1 1 d . . .
C35 C 0.7687(7) 0.1348(3) 0.6854(5) 0.0465(19) Uani 1 1 d . . .
H35A H 0.7841 0.1672 0.7059 0.056 Uiso 1 1 calc R . .
C36 C 0.5808(6) -0.0922(4) 0.5103(5) 0.051(2) Uani 1 1 d . . .
H36A H 0.5184 -0.0787 0.5363 0.061 Uiso 1 1 calc R . .
H36B H 0.5933 -0.0696 0.4658 0.061 Uiso 1 1 calc R . .
C37 C 1.0740(8) -0.2945(4) 0.9085(8) 0.108(5) Uani 1 1 d D . .
C38 C 0.9464(6) 0.0345(3) 0.4850(4) 0.0381(16) Uani 1 1 d . . .
H38A H 0.8984 0.0281 0.5272 0.046 Uiso 1 1 calc R . .
H38B H 0.9977 0.0059 0.4838 0.046 Uiso 1 1 calc R . .
C39 C 0.8113(6) -0.1825(3) 0.3727(5) 0.0390(17) Uani 1 1 d . . .
C40 C 0.6758(7) 0.1284(3) 0.2881(5) 0.0400(17) Uani 1 1 d . . .
H40A H 0.7122 0.1572 0.3124 0.048 Uiso 1 1 calc R . .
C41 C 0.8756(10) 0.0374(4) 0.1004(7) 0.078(3) Uani 1 1 d . . .
H41A H 0.8690 0.0443 0.0410 0.093 Uiso 1 1 calc R . .
H41B H 0.9361 0.0586 0.1307 0.093 Uiso 1 1 calc R . .
C42 C 1.1128(8) -0.2013(4) 0.9173(7) 0.069(3) Uani 1 1 d . . .
H42A H 1.1772 -0.2087 0.9578 0.082 Uiso 1 1 calc R . .
C43 C 0.8304(7) -0.1749(3) 0.7326(5) 0.0433(19) Uani 1 1 d . . .
H43A H 0.7910 -0.2041 0.7132 0.052 Uiso 1 1 calc R . .
C44 C 0.6748(7) 0.1277(3) 0.6217(5) 0.048(2) Uani 1 1 d . . .
C45 C 0.4761(7) 0.1987(3) 0.1345(5) 0.0481(19) Uani 1 1 d . . .
C46 C 0.6400(8) -0.1831(3) 0.6032(5) 0.058(2) Uani 1 1 d . . .
H46A H 0.7011 -0.1971 0.5763 0.070 Uiso 1 1 calc R . .
H46B H 0.6269 -0.2061 0.6471 0.070 Uiso 1 1 calc R . .
C47 C 0.5334(8) -0.2067(3) 0.1773(5) 0.053(2) Uani 1 1 d D . .
H47A H 0.5994 -0.2194 0.1557 0.079 Uiso 1 1 calc R . .
H47B H 0.4651 -0.2093 0.1350 0.079 Uiso 1 1 calc R . .
H47C H 0.5223 -0.2259 0.2254 0.079 Uiso 1 1 calc R . .
C48 C 1.0530(6) 0.0918(3) 0.7599(5) 0.053(2) Uani 1 1 d D . .
H48A H 1.0491 0.0569 0.7448 0.080 Uiso 1 1 calc R . .
H48B H 1.1171 0.0971 0.8048 0.080 Uiso 1 1 calc R . .
H48C H 1.0640 0.1116 0.7124 0.080 Uiso 1 1 calc R . .
C49 C 0.7957(6) 0.0861(3) 0.3997(4) 0.0407(16) Uani 1 1 d . . .
H49A H 0.7509 0.0824 0.4453 0.049 Uiso 1 1 calc R . .
C50 C 0.7630(8) 0.0463(3) 0.1289(5) 0.055(2) Uani 1 1 d . . .
H50A H 0.7589 0.0802 0.1499 0.066 Uiso 1 1 calc R . .
H50B H 0.6981 0.0409 0.0836 0.066 Uiso 1 1 calc R . .
C51 C 0.4447(6) -0.1335(3) 0.2283(5) 0.0463(18) Uani 1 1 d D . .
H51A H 0.4324 -0.1509 0.2779 0.069 Uiso 1 1 calc R . .
H51B H 0.3799 -0.1394 0.1842 0.069 Uiso 1 1 calc R . .
H51C H 0.4517 -0.0981 0.2397 0.069 Uiso 1 1 calc R . .
C52 C 1.2612(8) -0.1297(5) 1.0082(6) 0.098(4) Uani 1 1 d D . .
H52A H 1.3120 -0.1523 0.9855 0.148 Uiso 1 1 calc R . .
H52B H 1.2243 -0.1471 1.0484 0.148 Uiso 1 1 calc R . .
H52C H 1.3056 -0.1020 1.0350 0.148 Uiso 1 1 calc R . .
C53 C 0.9521(9) 0.1622(3) 0.8113(6) 0.069(3) Uani 1 1 d D . .
H53A H 0.9799 0.1806 0.7677 0.104 Uiso 1 1 calc R . .
H53B H 1.0059 0.1660 0.8628 0.104 Uiso 1 1 calc R . .
H53C H 0.8772 0.1749 0.8182 0.104 Uiso 1 1 calc R . .
C54 C 0.5980(9) 0.1699(4) 0.5841(5) 0.071(3) Uani 1 1 d D . .
C55 C 0.9710(8) -0.3200(4) 0.9295(7) 0.080(3) Uani 1 1 d D . .
H55A H 0.9884 -0.3548 0.9405 0.120 Uiso 1 1 calc R . .
H55B H 0.9076 -0.3170 0.8834 0.120 Uiso 1 1 calc R . .
H55C H 0.9495 -0.3047 0.9783 0.120 Uiso 1 1 calc R . .
C56 C 0.6642(7) -0.0182(3) 0.8062(5) 0.050(2) Uani 1 1 d . . .
H56A H 0.6061 -0.0233 0.7565 0.060 Uiso 1 1 calc R . .
H56B H 0.6941 0.0158 0.8056 0.060 Uiso 1 1 calc R . .
C57 C 0.8695(6) 0.0400(3) 0.4006(4) 0.0379(15) Uani 1 1 d . . .
H57A H 0.9209 0.0453 0.3594 0.045 Uiso 1 1 calc R . .
C58 C 0.8463(7) -0.0269(4) 0.1881(5) 0.052(2) Uani 1 1 d . . .
H58A H 0.8090 -0.0595 0.1807 0.062 Uiso 1 1 calc R . .
H58B H 0.9032 -0.0275 0.2392 0.062 Uiso 1 1 calc R . .
C59 C 0.9543(8) -0.2295(3) 0.8222(7) 0.061(3) Uani 1 1 d . . .
H59A H 0.9069 -0.2554 0.7974 0.074 Uiso 1 1 calc R . .
C60 C 1.1721(10) -0.2980(6) 0.9840(11) 0.199(12) Uani 1 1 d D . .
H60A H 1.1699 -0.3303 1.0099 0.298 Uiso 1 1 calc R . .
H60B H 1.1623 -0.2722 1.0236 0.298 Uiso 1 1 calc R . .
H60C H 1.2457 -0.2937 0.9658 0.298 Uiso 1 1 calc R . .
C61 C 0.4288(7) 0.1099(3) 0.1114(5) 0.0413(17) Uani 1 1 d . . .
C62 C 0.6086(10) 0.1766(5) 0.4961(6) 0.093(4) Uani 1 1 d D . .
H62A H 0.5775 0.1477 0.4646 0.139 Uiso 1 1 calc R . .
H62B H 0.6892 0.1806 0.4917 0.139 Uiso 1 1 calc R . .
H62C H 0.5661 0.2060 0.4744 0.139 Uiso 1 1 calc R . .
C64 C 0.8699(7) 0.1322(3) 0.4182(5) 0.0492(19) Uani 1 1 d . . .
H64A H 0.9188 0.1365 0.3759 0.059 Uiso 1 1 calc R . .
H64B H 0.8208 0.1617 0.4175 0.059 Uiso 1 1 calc R . .
C65 C 0.4114(7) 0.1599(3) 0.0936(5) 0.0481(19) Uani 1 1 d . . .
H65A H 0.3510 0.1683 0.0505 0.058 Uiso 1 1 calc R . .
C66 C 1.0171(7) 0.0804(3) 0.5077(5) 0.055(2) Uani 1 1 d . . .
H66A H 1.0734 0.0838 0.4704 0.066 Uiso 1 1 calc R . .
H66B H 1.0597 0.0768 0.5643 0.066 Uiso 1 1 calc R . .
C67 C 0.8757(6) -0.2292(3) 0.4082(5) 0.0470(18) Uani 1 1 d D . .
C70 C 0.7547(7) -0.0858(3) 0.8793(5) 0.0504(19) Uani 1 1 d . . .
H70A H 0.8229 -0.0798 0.9216 0.061 Uiso 1 1 calc R . .
H70B H 0.7546 -0.1207 0.8623 0.061 Uiso 1 1 calc R . .
C71 C 0.4713(10) 0.1567(5) 0.5840(9) 0.133(6) Uani 1 1 d D . .
H71A H 0.4521 0.1264 0.5526 0.200 Uiso 1 1 calc R . .
H71B H 0.4225 0.1836 0.5589 0.200 Uiso 1 1 calc R . .
H71C H 0.4590 0.1518 0.6406 0.200 Uiso 1 1 calc R . .
C73 C 1.0462(8) -0.2404(4) 0.8833(7) 0.071(3) Uani 1 1 d . . .
C75 C 0.6897(6) -0.0957(3) 0.5740(4) 0.0367(15) Uani 1 1 d . . .
H75A H 0.7517 -0.1074 0.5448 0.044 Uiso 1 1 calc R . .
C77 C 1.1173(14) -0.3188(4) 0.8384(10) 0.200(12) Uani 1 1 d D . .
H77A H 1.1776 -0.3423 0.8598 0.300 Uiso 1 1 calc R . .
H77B H 1.1481 -0.2938 0.8055 0.300 Uiso 1 1 calc R . .
H77C H 1.0546 -0.3363 0.8040 0.300 Uiso 1 1 calc R . .
C78 C 0.4228(8) 0.0331(4) 0.0257(5) 0.058(2) Uani 1 1 d D . .
H78A H 0.4617 0.0507 -0.0134 0.088 Uiso 1 1 calc R . .
H78B H 0.3723 0.0080 -0.0034 0.088 Uiso 1 1 calc R . .
H78C H 0.4796 0.0174 0.0676 0.088 Uiso 1 1 calc R . .
C79 C 1.1677(7) -0.1098(4) 0.9371(5) 0.064(3) Uani 1 1 d D . .
C81 C 0.6486(10) -0.0742(4) 0.9125(8) 0.084(4) Uani 1 1 d . . .
H81A H 0.5884 -0.0988 0.8941 0.101 Uiso 1 1 calc R . .
H81B H 0.6639 -0.0734 0.9732 0.101 Uiso 1 1 calc R . .
C82 C 0.2925(7) 0.0415(4) 0.1279(5) 0.059(2) Uani 1 1 d D . .
H82A H 0.3498 0.0273 0.1712 0.088 Uiso 1 1 calc R . .
H82B H 0.2455 0.0152 0.0993 0.088 Uiso 1 1 calc R . .
H82C H 0.2440 0.0644 0.1523 0.088 Uiso 1 1 calc R . .
C84 C 0.9019(11) -0.0153(5) 0.1177(7) 0.095(4) Uani 1 1 d . . .
H84A H 0.8709 -0.0360 0.0698 0.114 Uiso 1 1 calc R . .
H84B H 0.9853 -0.0206 0.1314 0.114 Uiso 1 1 calc R . .
C86 C 0.6200(15) 0.2170(4) 0.6323(7) 0.163(9) Uani 1 1 d D . .
H86A H 0.7024 0.2226 0.6462 0.245 Uiso 1 1 calc R . .
H86B H 0.5876 0.2145 0.6828 0.245 Uiso 1 1 calc R . .
H86C H 0.5844 0.2446 0.5992 0.245 Uiso 1 1 calc R . .
C87 C 0.4491(7) 0.2524(3) 0.1133(5) 0.054(2) Uani 1 1 d D . .
C88 C 0.9441(8) 0.1265(3) 0.5026(5) 0.059(2) Uani 1 1 d . . .
H88A H 0.9941 0.1556 0.5142 0.071 Uiso 1 1 calc R . .
H88B H 0.8945 0.1249 0.5449 0.071 Uiso 1 1 calc R . .
C89 C 0.3356(11) 0.2577(6) 0.0697(18) 0.42(3) Uani 1 1 d D . .
H89A H 0.2863 0.2702 0.1069 0.632 Uiso 1 1 calc R . .
H89B H 0.3072 0.2257 0.0480 0.632 Uiso 1 1 calc R . .
H89C H 0.3352 0.2809 0.0243 0.632 Uiso 1 1 calc R . .
C94 C 0.464(2) 0.2831(5) 0.1829(8) 0.32(2) Uani 1 1 d D . .
H94A H 0.4158 0.3125 0.1711 0.477 Uiso 1 1 calc R . .
H94B H 0.5437 0.2929 0.1970 0.477 Uiso 1 1 calc R . .
H94C H 0.4410 0.2653 0.2291 0.477 Uiso 1 1 calc R . .
C98 C 0.9309(15) -0.2217(5) 0.4948(7) 0.166(9) Uani 1 1 d D . .
H98A H 0.9595 -0.1879 0.5020 0.249 Uiso 1 1 calc R . .
H98B H 0.9946 -0.2448 0.5085 0.249 Uiso 1 1 calc R . .
H98C H 0.8751 -0.2275 0.5310 0.249 Uiso 1 1 calc R . .
C101 C 0.6155(12) -0.0267(6) 0.8800(8) 0.111(5) Uani 1 1 d . . .
H10B H 0.6425 -0.0011 0.9213 0.134 Uiso 1 1 calc R . .
H10C H 0.5313 -0.0247 0.8667 0.134 Uiso 1 1 calc R . .
C102 C 0.7968(12) -0.2710(4) 0.4081(12) 0.242(16) Uani 1 1 d D . .
H10D H 0.7199 -0.2610 0.3823 0.363 Uiso 1 1 calc R . .
H10E H 0.7958 -0.2814 0.4647 0.363 Uiso 1 1 calc R . .
H10F H 0.8223 -0.2984 0.3773 0.363 Uiso 1 1 calc R . .
C104 C 0.6788(6) -0.1338(3) 0.6411(4) 0.0428(17) Uani 1 1 d . . .
H10G H 0.6185 -0.1218 0.6717 0.051 Uiso 1 1 calc R . .
C105 C 0.2617(7) 0.0903(4) -0.0002(5) 0.066(3) Uani 1 1 d D . .
H10H H 0.2980 0.1091 -0.0392 0.099 Uiso 1 1 calc R . .
H10I H 0.2111 0.1120 0.0245 0.099 Uiso 1 1 calc R . .
H10J H 0.2171 0.0633 -0.0290 0.099 Uiso 1 1 calc R . .
C110 C 0.5207(17) 0.2701(5) 0.0580(10) 0.232(14) Uani 1 1 d D . .
H11A H 0.4817 0.2967 0.0244 0.349 Uiso 1 1 calc R . .
H11B H 0.5369 0.2432 0.0223 0.349 Uiso 1 1 calc R . .
H11C H 0.5925 0.2824 0.0894 0.349 Uiso 1 1 calc R . .
C150 C 0.5469(7) -0.1426(4) 0.4747(5) 0.059(2) Uani 1 1 d . . .
H15B H 0.4746 -0.1399 0.4352 0.071 Uiso 1 1 calc R . .
H15C H 0.6065 -0.1548 0.4446 0.071 Uiso 1 1 calc R . .
C154 C 0.5319(8) -0.1788(4) 0.5409(6) 0.071(3) Uani 1 1 d . . .
H15D H 0.5116 -0.2114 0.5161 0.085 Uiso 1 1 calc R . .
H15E H 0.4688 -0.1678 0.5686 0.085 Uiso 1 1 calc R . .
C164 C 0.9625(15) -0.2402(6) 0.3590(9) 0.229(14) Uani 1 1 d D . .
H16A H 0.9320 -0.2341 0.3011 0.344 Uiso 1 1 calc R . .
H16B H 0.9851 -0.2748 0.3664 0.344 Uiso 1 1 calc R . .
H16C H 1.0292 -0.2192 0.3764 0.344 Uiso 1 1 calc R . .
O1S1 O 0.7739(9) 0.2500(3) 0.3522(7) 0.134(4) Uani 1 1 d DU . .
C1S1 C 0.7302(17) 0.2801(4) 0.4076(12) 0.191(11) Uani 1 1 d DU . .
H1SA H 0.7656 0.2718 0.4645 0.229 Uiso 1 1 calc R . .
H1SB H 0.6466 0.2755 0.4020 0.229 Uiso 1 1 calc R . .
C2S1 C 0.7563(16) 0.3302(4) 0.3889(13) 0.192(11) Uani 1 1 d DU . .
H2SA H 0.8186 0.3434 0.4306 0.230 Uiso 1 1 calc R . .
H2SB H 0.6883 0.3515 0.3866 0.230 Uiso 1 1 calc R . .
C3S1 C 0.7917(12) 0.3274(5) 0.3085(10) 0.141(6) Uani 1 1 d DU . .
H3SA H 0.7255 0.3301 0.2635 0.169 Uiso 1 1 calc R . .
H3SB H 0.8478 0.3534 0.3020 0.169 Uiso 1 1 calc R . .
C4S1 C 0.8425(12) 0.2790(4) 0.3112(10) 0.124(5) Uani 1 1 d DU . .
H4SA H 0.8427 0.2663 0.2551 0.149 Uiso 1 1 calc R . .
H4SB H 0.9219 0.2797 0.3413 0.149 Uiso 1 1 calc R . .
O1S2 O 0.5917(10) 0.4639(5) 0.3603(8) 0.176(6) Uani 1 1 d DU . .
C1S2 C 0.6732(13) 0.4582(6) 0.3097(10) 0.138(6) Uani 1 1 d DU . .
H1SC H 0.6365 0.4496 0.2532 0.166 Uiso 1 1 calc R . .
H1SD H 0.7279 0.4318 0.3308 0.166 Uiso 1 1 calc R . .
C2S2 C 0.7305(16) 0.5051(6) 0.3111(13) 0.172(9) Uani 1 1 d DU . .
H2SC H 0.7038 0.5229 0.2593 0.207 Uiso 1 1 calc R . .
H2SD H 0.8138 0.4999 0.3162 0.207 Uiso 1 1 calc R . .
C3S2 C 0.7064(18) 0.5343(8) 0.3805(16) 0.276(19) Uani 1 1 d DU . .
H3SC H 0.7763 0.5399 0.4213 0.332 Uiso 1 1 calc R . .
H3SD H 0.6716 0.5663 0.3622 0.332 Uiso 1 1 calc R . .
C4S2 C 0.627(2) 0.5029(8) 0.4130(14) 0.273(19) Uani 1 1 d DU . .
H4SC H 0.6631 0.4899 0.4670 0.328 Uiso 1 1 calc R . .
H4SD H 0.5593 0.5225 0.4212 0.328 Uiso 1 1 calc R . .
O1S3 O 0.9131(7) 0.4659(4) 0.6446(6) 0.119(3) Uani 1 1 d DU . .
C1S3 C 0.8772(8) 0.4212(4) 0.6077(9) 0.110(4) Uani 1 1 d DU . .
H1SE H 0.9274 0.3940 0.6317 0.132 Uiso 1 1 calc R . .
H1SF H 0.8772 0.4224 0.5479 0.132 Uiso 1 1 calc R . .
C2S3 C 0.7629(11) 0.4148(7) 0.6245(13) 0.164(8) Uani 1 1 d DU . .
H2SE H 0.7500 0.3801 0.6385 0.197 Uiso 1 1 calc R . .
H2SF H 0.7061 0.4240 0.5759 0.197 Uiso 1 1 calc R . .
C3S3 C 0.7525(12) 0.4470(5) 0.6938(12) 0.148(7) Uani 1 1 d DU . .
H3SE H 0.6727 0.4575 0.6931 0.178 Uiso 1 1 calc R . .
H3SF H 0.7825 0.4312 0.7470 0.178 Uiso 1 1 calc R . .
C4S3 C 0.8237(11) 0.4874(4) 0.6763(11) 0.123(5) Uani 1 1 d DU . .
H4SE H 0.7802 0.5101 0.6359 0.148 Uiso 1 1 calc R . .
H4SF H 0.8530 0.5060 0.7270 0.148 Uiso 1 1 calc R . .
O1S4 O 0.0968(11) 0.3698(3) 0.8995(7) 0.145(4) Uani 1 1 d DU . .
C1S4 C 0.1221(14) 0.3249(4) 0.9391(11) 0.187(7) Uani 1 1 d DU . .
H1SG H 0.1103 0.3268 0.9968 0.224 Uiso 1 1 calc R . .
H1SH H 0.2023 0.3154 0.9383 0.224 Uiso 1 1 calc R . .
C2S4 C 0.045(2) 0.2899(6) 0.8937(13) 0.38(2) Uani 1 1 d DU . .
H2SG H 0.0054 0.2715 0.9325 0.457 Uiso 1 1 calc R . .
H2SH H 0.0891 0.2659 0.8670 0.457 Uiso 1 1 calc R . .
C3S4 C -0.0413(18) 0.3126(7) 0.8310(13) 0.287(15) Uani 1 1 d DU . .
H3SG H -0.0562 0.2936 0.7792 0.345 Uiso 1 1 calc R . .
H3SH H -0.1136 0.3200 0.8505 0.345 Uiso 1 1 calc R . .
C4S4 C 0.0289(16) 0.3556(7) 0.8264(8) 0.170(7) Uani 1 1 d DU . .
H4SG H 0.0791 0.3491 0.7855 0.204 Uiso 1 1 calc R . .
H4SH H -0.0214 0.3834 0.8057 0.204 Uiso 1 1 calc R . .
O1S5 O 0.4293(8) 0.1661(4) 0.8826(7) 0.133(3) Uani 1 1 d DU . .
C1S5 C 0.5479(9) 0.1636(5) 0.9024(12) 0.132(6) Uani 1 1 d DU . .
H1SI H 0.5712 0.1636 0.9627 0.159 Uiso 1 1 calc R . .
H1SJ H 0.5819 0.1929 0.8803 0.159 Uiso 1 1 calc R . .
C2S5 C 0.5894(11) 0.1196(6) 0.8686(11) 0.154(7) Uani 1 1 d DU . .
H2SI H 0.6145 0.0951 0.9122 0.185 Uiso 1 1 calc R . .
H2SJ H 0.6542 0.1272 0.8402 0.185 Uiso 1 1 calc R . .
C3S5 C 0.4920(13) 0.1011(5) 0.8105(10) 0.138(6) Uani 1 1 d DU . .
H3SI H 0.5123 0.0958 0.7556 0.165 Uiso 1 1 calc R . .
H3SJ H 0.4630 0.0698 0.8299 0.165 Uiso 1 1 calc R . .
C4S5 C 0.4093(14) 0.1402(7) 0.8091(8) 0.167(8) Uani 1 1 d DU . .
H4SI H 0.4148 0.1628 0.7630 0.200 Uiso 1 1 calc R . .
H4SJ H 0.3314 0.1262 0.8005 0.200 Uiso 1 1 calc R . .
O1S6 O 0.2364(9) 0.2010(3) 0.3216(9) 0.158(5) Uani 1 1 d DU . .
C1S6 C 0.3305(11) 0.1730(5) 0.3100(12) 0.139(6) Uani 1 1 d DU . .
H1SK H 0.3999 0.1846 0.3468 0.166 Uiso 1 1 calc R . .
H1SL H 0.3432 0.1759 0.2526 0.166 Uiso 1 1 calc R . .
C2S6 C 0.3065(17) 0.1225(5) 0.3284(14) 0.192(9) Uani 1 1 d DU . .
H2SK H 0.3477 0.1128 0.3831 0.230 Uiso 1 1 calc R . .
H2SL H 0.3273 0.0998 0.2866 0.230 Uiso 1 1 calc R . .
C3S6 C 0.1831(19) 0.1233(5) 0.3264(17) 0.276(18) Uani 1 1 d DU . .
H3SK H 0.1403 0.1220 0.2696 0.331 Uiso 1 1 calc R . .
H3SL H 0.1579 0.0962 0.3589 0.331 Uiso 1 1 calc R . .
C4S6 C 0.172(2) 0.1707(5) 0.3640(15) 0.243(15) Uani 1 1 d DU . .
H4SK H 0.0917 0.1815 0.3564 0.292 Uiso 1 1 calc R . .
H4SL H 0.2040 0.1700 0.4233 0.292 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Sc1 O2 116.3(2) . . ?
O1 Sc1 N1 83.03(19) . . ?
O2 Sc1 N1 154.6(2) . . ?
O1 Sc1 N2 157.6(2) . . ?
O2 Sc1 N2 83.3(2) . . ?
N1 Sc1 N2 75.2(2) . . ?
O1 Sc1 O3 85.76(19) . . ?
O2 Sc1 O3 83.25(19) . . ?
N1 Sc1 O3 81.97(19) . . ?
N2 Sc1 O3 86.1(2) . . ?
O1 Sc1 Cl1 99.14(15) . . ?
O2 Sc1 Cl1 96.56(16) . . ?
N1 Sc1 Cl1 96.23(15) . . ?
N2 Sc1 Cl1 88.51(16) . . ?
O3 Sc1 Cl1 174.57(15) . . ?
O4 Sc2 O5 116.9(2) . . ?
O4 Sc2 N4 83.3(2) . . ?
O5 Sc2 N4 153.3(2) . . ?
O4 Sc2 N3 158.2(2) . . ?
O5 Sc2 N3 82.52(19) . . ?
N4 Sc2 N3 75.3(2) . . ?
O4 Sc2 O6 83.95(19) . . ?
O5 Sc2 O6 84.37(18) . . ?
N4 Sc2 O6 80.47(19) . . ?
N3 Sc2 O6 88.67(18) . . ?
O4 Sc2 Cl2 96.07(16) . . ?
O5 Sc2 Cl2 100.59(15) . . ?
N4 Sc2 Cl2 93.91(16) . . ?
N3 Sc2 Cl2 89.30(15) . . ?
O6 Sc2 Cl2 174.35(14) . . ?
C9 O1 Sc1 139.5(4) . . ?
C24 N1 C57 119.1(6) . . ?
C24 N1 Sc1 125.4(4) . . ?
C57 N1 Sc1 115.4(4) . . ?
C13 O2 Sc1 138.5(5) . . ?
C40 N2 C49 120.3(6) . . ?
C40 N2 Sc1 125.3(5) . . ?
C49 N2 Sc1 113.6(4) . . ?
C50 O3 C58 110.3(5) . . ?
C50 O3 Sc1 124.2(4) . . ?
C58 O3 Sc1 125.4(4) . . ?
C19 N3 C75 121.5(5) . . ?
C19 N3 Sc2 126.3(5) . . ?
C75 N3 Sc2 111.8(4) . . ?
C23 O4 Sc2 137.9(5) . . ?
C43 N4 C104 119.9(6) . . ?
C43 N4 Sc2 125.0(5) . . ?
C104 N4 Sc2 115.0(4) . . ?
C35 C5 C8 117.6(7) . . ?
C35 C5 C22 121.4(7) . . ?
C8 C5 C22 121.0(7) . . ?
C8 O5 Sc2 139.6(4) . . ?
C70 O6 C56 108.7(5) . . ?
C70 O6 Sc2 124.8(4) . . ?
C56 O6 Sc2 126.5(4) . . ?
O5 C8 C5 120.9(6) . . ?
O5 C8 C20 119.0(6) . . ?
C5 C8 C20 120.0(7) . . ?
O1 C9 C14 120.9(6) . . ?
O1 C9 C17 120.7(6) . . ?
C14 C9 C17 118.3(6) . . ?
C45 C10 C34 122.0(8) . . ?
C45 C10 H10A 119.0 . . ?
C34 C10 H10A 119.0 . . ?
C51 C11 C31 110.2(6) . . ?
C51 C11 C14 110.2(6) . . ?
C31 C11 C14 110.2(6) . . ?
C51 C11 C47 106.8(6) . . ?
C31 C11 C47 107.3(6) . . ?
C14 C11 C47 112.1(6) . . ?
C42 C12 C23 116.3(9) . . ?
C42 C12 C79 123.0(8) . . ?
C23 C12 C79 120.6(7) . . ?
O2 C13 C34 121.0(7) . . ?
O2 C13 C61 120.3(7) . . ?
C34 C13 C61 118.7(7) . . ?
C27 C14 C9 118.7(6) . . ?
C27 C14 C11 121.6(6) . . ?
C9 C14 C11 119.7(6) . . ?
C44 C15 C20 123.3(8) . . ?
C44 C15 H15A 118.4 . . ?
C20 C15 H15A 118.4 . . ?
C25 C17 C9 120.7(6) . . ?
C25 C17 C24 115.8(6) . . ?
C9 C17 C24 123.5(6) . . ?
C79 C18 H18A 109.5 . . ?
C79 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C79 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 127.6(6) . . ?
N3 C19 H19A 116.2 . . ?
C20 C19 H19A 116.2 . . ?
C15 C20 C8 118.6(7) . . ?
C15 C20 C19 117.5(6) . . ?
C8 C20 C19 123.8(6) . . ?
C5 C22 C48 110.1(6) . . ?
C5 C22 C33 110.0(6) . . ?
C48 C22 C33 109.9(6) . . ?
C5 C22 C53 112.2(7) . . ?
C48 C22 C53 107.5(7) . . ?
C33 C22 C53 107.1(6) . . ?
O4 C23 C32 120.4(7) . . ?
O4 C23 C12 120.0(7) . . ?
C32 C23 C12 119.6(7) . . ?
N1 C24 C17 127.2(6) . . ?
N1 C24 H24A 116.4 . . ?
C17 C24 H24A 116.4 . . ?
C39 C25 C17 121.4(6) . . ?
C39 C25 H25A 119.3 . . ?
C17 C25 H25A 119.3 . . ?
C14 C27 C39 124.3(7) . . ?
C14 C27 H27A 117.8 . . ?
C39 C27 H27A 117.8 . . ?
C79 C28 H28A 109.5 . . ?
C79 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C79 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C105 C30 C78 107.3(6) . . ?
C105 C30 C61 112.0(7) . . ?
C78 C30 C61 110.9(7) . . ?
C105 C30 C82 108.0(6) . . ?
C78 C30 C82 109.0(7) . . ?
C61 C30 C82 109.6(6) . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C32 C59 120.6(8) . . ?
C23 C32 C43 124.6(7) . . ?
C59 C32 C43 114.8(8) . . ?
C22 C33 H33A 109.5 . . ?
C22 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C22 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C34 C13 120.9(7) . . ?
C10 C34 C40 114.9(7) . . ?
C13 C34 C40 124.1(7) . . ?
C5 C35 C44 123.8(7) . . ?
C5 C35 H35A 118.1 . . ?
C44 C35 H35A 118.1 . . ?
C150 C36 C75 110.5(7) . . ?
C150 C36 H36A 109.6 . . ?
C75 C36 H36A 109.6 . . ?
C150 C36 H36B 109.6 . . ?
C75 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C55 C37 C77 112.2(10) . . ?
C55 C37 C73 110.8(8) . . ?
C77 C37 C73 107.2(9) . . ?
C55 C37 C60 108.5(9) . . ?
C77 C37 C60 106.5(9) . . ?
C73 C37 C60 111.7(10) . . ?
C66 C38 C57 111.3(6) . . ?
C66 C38 H38A 109.4 . . ?
C57 C38 H38A 109.4 . . ?
C66 C38 H38B 109.4 . . ?
C57 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C25 C39 C27 116.5(7) . . ?
C25 C39 C67 122.7(7) . . ?
C27 C39 C67 120.8(6) . . ?
N2 C40 C34 127.3(7) . . ?
N2 C40 H40A 116.4 . . ?
C34 C40 H40A 116.4 . . ?
C84 C41 C50 105.3(8) . . ?
C84 C41 H41A 110.7 . . ?
C50 C41 H41A 110.7 . . ?
C84 C41 H41B 110.7 . . ?
C50 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C73 C42 C12 125.1(9) . . ?
C73 C42 H42A 117.5 . . ?
C12 C42 H42A 117.5 . . ?
N4 C43 C32 126.5(7) . . ?
N4 C43 H43A 116.7 . . ?
C32 C43 H43A 116.7 . . ?
C15 C44 C35 116.7(7) . . ?
C15 C44 C54 120.4(8) . . ?
C35 C44 C54 123.0(8) . . ?
C10 C45 C65 116.2(7) . . ?
C10 C45 C87 121.7(8) . . ?
C65 C45 C87 122.1(8) . . ?
C154 C46 C104 112.1(8) . . ?
C154 C46 H46A 109.2 . . ?
C104 C46 H46A 109.2 . . ?
C154 C46 H46B 109.2 . . ?
C104 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C11 C47 H47A 109.5 . . ?
C11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C48 H48A 109.5 . . ?
C22 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C22 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C57 108.6(5) . . ?
N2 C49 C64 115.9(6) . . ?
C57 C49 C64 111.0(6) . . ?
N2 C49 H49A 107.0 . . ?
C57 C49 H49A 107.0 . . ?
C64 C49 H49A 107.0 . . ?
O3 C50 C41 104.0(7) . . ?
O3 C50 H50A 111.0 . . ?
C41 C50 H50A 111.0 . . ?
O3 C50 H50B 111.0 . . ?
C41 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C11 C51 H51A 109.5 . . ?
C11 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C11 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C79 C52 H52A 109.5 . . ?
C79 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C79 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C54 C86 112.1(9) . . ?
C62 C54 C44 110.1(7) . . ?
C86 C54 C44 112.5(8) . . ?
C62 C54 C71 105.7(8) . . ?
C86 C54 C71 106.2(9) . . ?
C44 C54 C71 109.9(8) . . ?
C37 C55 H55A 109.5 . . ?
C37 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C37 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O6 C56 C101 105.4(7) . . ?
O6 C56 H56A 110.7 . . ?
C101 C56 H56A 110.7 . . ?
O6 C56 H56B 110.7 . . ?
C101 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
N1 C57 C49 110.0(5) . . ?
N1 C57 C38 115.2(6) . . ?
C49 C57 C38 109.9(6) . . ?
N1 C57 H57A 107.1 . . ?
C49 C57 H57A 107.1 . . ?
C38 C57 H57A 107.1 . . ?
O3 C58 C84 107.3(7) . . ?
O3 C58 H58A 110.3 . . ?
C84 C58 H58A 110.3 . . ?
O3 C58 H58B 110.3 . . ?
C84 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
C73 C59 C32 121.1(9) . . ?
C73 C59 H59A 119.5 . . ?
C32 C59 H59A 119.5 . . ?
C37 C60 H60A 109.5 . . ?
C37 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C37 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 C61 C13 117.0(7) . . ?
C65 C61 C30 122.7(7) . . ?
C13 C61 C30 120.3(7) . . ?
C54 C62 H62A 109.5 . . ?
C54 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C54 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C88 C64 C49 108.7(6) . . ?
C88 C64 H64A 109.9 . . ?
C49 C64 H64A 109.9 . . ?
C88 C64 H64B 109.9 . . ?
C49 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C61 C65 C45 125.3(8) . . ?
C61 C65 H65A 117.4 . . ?
C45 C65 H65A 117.4 . . ?
C38 C66 C88 112.1(6) . . ?
C38 C66 H66A 109.2 . . ?
C88 C66 H66A 109.2 . . ?
C38 C66 H66B 109.2 . . ?
C88 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C164 C67 C102 110.8(9) . . ?
C164 C67 C98 109.2(9) . . ?
C102 C67 C98 106.5(9) . . ?
C164 C67 C39 108.1(7) . . ?
C102 C67 C39 111.0(7) . . ?
C98 C67 C39 111.3(7) . . ?
O6 C70 C81 106.9(7) . . ?
O6 C70 H70A 110.3 . . ?
C81 C70 H70A 110.3 . . ?
O6 C70 H70B 110.3 . . ?
C81 C70 H70B 110.3 . . ?
H70A C70 H70B 108.6 . . ?
C54 C71 H71A 109.5 . . ?
C54 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C54 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C42 C73 C59 117.2(8) . . ?
C42 C73 C37 122.5(9) . . ?
C59 C73 C37 120.3(10) . . ?
N3 C75 C36 116.1(6) . . ?
N3 C75 C104 106.8(5) . . ?
C36 C75 C104 112.0(6) . . ?
N3 C75 H75A 107.2 . . ?
C36 C75 H75A 107.2 . . ?
C104 C75 H75A 107.2 . . ?
C37 C77 H77A 109.5 . . ?
C37 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C37 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C30 C78 H78A 109.5 . . ?
C30 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C30 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C18 C79 C12 109.7(8) . . ?
C18 C79 C28 111.3(8) . . ?
C12 C79 C28 109.2(7) . . ?
C18 C79 C52 108.2(7) . . ?
C12 C79 C52 111.0(8) . . ?
C28 C79 C52 107.5(7) . . ?
C101 C81 C70 104.4(9) . . ?
C101 C81 H81A 110.9 . . ?
C70 C81 H81A 110.9 . . ?
C101 C81 H81B 110.9 . . ?
C70 C81 H81B 110.9 . . ?
H81A C81 H81B 108.9 . . ?
C30 C82 H82A 109.5 . . ?
C30 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C30 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C58 C84 C41 104.6(9) . . ?
C58 C84 H84A 110.8 . . ?
C41 C84 H84A 110.8 . . ?
C58 C84 H84B 110.8 . . ?
C41 C84 H84B 110.8 . . ?
H84A C84 H84B 108.9 . . ?
C54 C86 H86A 109.5 . . ?
C54 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C54 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C94 C87 C89 109.0(10) . . ?
C94 C87 C110 108.7(11) . . ?
C89 C87 C110 104.9(10) . . ?
C94 C87 C45 112.8(8) . . ?
C89 C87 C45 111.0(9) . . ?
C110 C87 C45 110.1(7) . . ?
C66 C88 C64 111.8(7) . . ?
C66 C88 H88A 109.3 . . ?
C64 C88 H88A 109.3 . . ?
C66 C88 H88B 109.3 . . ?
C64 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C94 H94A 109.5 . . ?
C87 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C87 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C67 C98 H98A 109.5 . . ?
C67 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C67 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C81 C101 C56 109.7(9) . . ?
C81 C101 H10B 109.7 . . ?
C56 C101 H10B 109.7 . . ?
C81 C101 H10C 109.7 . . ?
C56 C101 H10C 109.7 . . ?
H10B C101 H10C 108.2 . . ?
C67 C102 H10D 109.5 . . ?
C67 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C67 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N4 C104 C46 115.8(7) . . ?
N4 C104 C75 107.3(5) . . ?
C46 C104 C75 110.6(6) . . ?
N4 C104 H10G 107.6 . . ?
C46 C104 H10G 107.6 . . ?
C75 C104 H10G 107.6 . . ?
C30 C105 H10H 109.5 . . ?
C30 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C30 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C87 C110 H11A 109.5 . . ?
C87 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C87 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C154 C150 C36 111.3(7) . . ?
C154 C150 H15B 109.4 . . ?
C36 C150 H15B 109.4 . . ?
C154 C150 H15C 109.4 . . ?
C36 C150 H15C 109.4 . . ?
H15B C150 H15C 108.0 . . ?
C150 C154 C46 110.8(7) . . ?
C150 C154 H15D 109.5 . . ?
C46 C154 H15D 109.5 . . ?
C150 C154 H15E 109.5 . . ?
C46 C154 H15E 109.5 . . ?
H15D C154 H15E 108.1 . . ?
C67 C164 H16A 109.5 . . ?
C67 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C67 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C4S1 O1S1 C1S1 107.7(9) . . ?
O1S1 C1S1 C2S1 107.1(10) . . ?
O1S1 C1S1 H1SA 110.3 . . ?
C2S1 C1S1 H1SA 110.3 . . ?
O1S1 C1S1 H1SB 110.3 . . ?
C2S1 C1S1 H1SB 110.3 . . ?
H1SA C1S1 H1SB 108.6 . . ?
C1S1 C2S1 C3S1 104.6(12) . . ?
C1S1 C2S1 H2SA 110.8 . . ?
C3S1 C2S1 H2SA 110.8 . . ?
C1S1 C2S1 H2SB 110.8 . . ?
C3S1 C2S1 H2SB 110.8 . . ?
H2SA C2S1 H2SB 108.9 . . ?
C4S1 C3S1 C2S1 101.7(11) . . ?
C4S1 C3S1 H3SA 111.4 . . ?
C2S1 C3S1 H3SA 111.4 . . ?
C4S1 C3S1 H3SB 111.4 . . ?
C2S1 C3S1 H3SB 111.4 . . ?
H3SA C3S1 H3SB 109.3 . . ?
O1S1 C4S1 C3S1 104.7(10) . . ?
O1S1 C4S1 H4SA 110.8 . . ?
C3S1 C4S1 H4SA 110.8 . . ?
O1S1 C4S1 H4SB 110.8 . . ?
C3S1 C4S1 H4SB 110.8 . . ?
H4SA C4S1 H4SB 108.9 . . ?
C4S2 O1S2 C1S2 107.3(12) . . ?
O1S2 C1S2 C2S2 105.5(11) . . ?
O1S2 C1S2 H1SC 110.7 . . ?
C2S2 C1S2 H1SC 110.7 . . ?
O1S2 C1S2 H1SD 110.7 . . ?
C2S2 C1S2 H1SD 110.7 . . ?
H1SC C1S2 H1SD 108.8 . . ?
C1S2 C2S2 C3S2 109.7(13) . . ?
C1S2 C2S2 H2SC 109.7 . . ?
C3S2 C2S2 H2SC 109.7 . . ?
C1S2 C2S2 H2SD 109.7 . . ?
C3S2 C2S2 H2SD 109.7 . . ?
H2SC C2S2 H2SD 108.2 . . ?
C4S2 C3S2 C2S2 101.6(14) . . ?
C4S2 C3S2 H3SC 111.4 . . ?
C2S2 C3S2 H3SC 111.4 . . ?
C4S2 C3S2 H3SD 111.4 . . ?
C2S2 C3S2 H3SD 111.4 . . ?
H3SC C3S2 H3SD 109.3 . . ?
O1S2 C4S2 C3S2 111.2(13) . . ?
O1S2 C4S2 H4SC 109.4 . . ?
C3S2 C4S2 H4SC 109.4 . . ?
O1S2 C4S2 H4SD 109.4 . . ?
C3S2 C4S2 H4SD 109.4 . . ?
H4SC C4S2 H4SD 108.0 . . ?
C4S3 O1S3 C1S3 109.5(9) . . ?
O1S3 C1S3 C2S3 104.4(10) . . ?
O1S3 C1S3 H1SE 110.9 . . ?
C2S3 C1S3 H1SE 110.9 . . ?
O1S3 C1S3 H1SF 110.9 . . ?
C2S3 C1S3 H1SF 110.9 . . ?
H1SE C1S3 H1SF 108.9 . . ?
C1S3 C2S3 C3S3 106.7(11) . . ?
C1S3 C2S3 H2SE 110.4 . . ?
C3S3 C2S3 H2SE 110.4 . . ?
C1S3 C2S3 H2SF 110.4 . . ?
C3S3 C2S3 H2SF 110.4 . . ?
H2SE C2S3 H2SF 108.6 . . ?
C4S3 C3S3 C2S3 99.6(13) . . ?
C4S3 C3S3 H3SE 111.9 . . ?
C2S3 C3S3 H3SE 111.9 . . ?
C4S3 C3S3 H3SF 111.9 . . ?
C2S3 C3S3 H3SF 111.9 . . ?
H3SE C3S3 H3SF 109.6 . . ?
O1S3 C4S3 C3S3 105.6(10) . . ?
O1S3 C4S3 H4SE 110.6 . . ?
C3S3 C4S3 H4SE 110.6 . . ?
O1S3 C4S3 H4SF 110.6 . . ?
C3S3 C4S3 H4SF 110.6 . . ?
H4SE C4S3 H4SF 108.8 . . ?
C4S4 O1S4 C1S4 102.3(13) . . ?
O1S4 C1S4 C2S4 105.3(14) . . ?
O1S4 C1S4 H1SG 110.7 . . ?
C2S4 C1S4 H1SG 110.7 . . ?
O1S4 C1S4 H1SH 110.7 . . ?
C2S4 C1S4 H1SH 110.7 . . ?
H1SG C1S4 H1SH 108.8 . . ?
C1S4 C2S4 C3S4 113.5(16) . . ?
C1S4 C2S4 H2SG 108.9 . . ?
C3S4 C2S4 H2SG 108.9 . . ?
C1S4 C2S4 H2SH 108.9 . . ?
C3S4 C2S4 H2SH 108.9 . . ?
H2SG C2S4 H2SH 107.7 . . ?
C4S4 C3S4 C2S4 92.2(17) . . ?
C4S4 C3S4 H3SG 113.3 . . ?
C2S4 C3S4 H3SG 113.3 . . ?
C4S4 C3S4 H3SH 113.3 . . ?
C2S4 C3S4 H3SH 113.3 . . ?
H3SG C3S4 H3SH 110.6 . . ?
O1S4 C4S4 C3S4 115.7(15) . . ?
O1S4 C4S4 H4SG 108.4 . . ?
C3S4 C4S4 H4SG 108.4 . . ?
O1S4 C4S4 H4SH 108.4 . . ?
C3S4 C4S4 H4SH 108.4 . . ?
H4SG C4S4 H4SH 107.4 . . ?
C4S5 O1S5 C1S5 101.3(12) . . ?
O1S5 C1S5 C2S5 110.4(11) . . ?
O1S5 C1S5 H1SI 109.6 . . ?
C2S5 C1S5 H1SI 109.6 . . ?
O1S5 C1S5 H1SJ 109.6 . . ?
C2S5 C1S5 H1SJ 109.6 . . ?
H1SI C1S5 H1SJ 108.1 . . ?
C1S5 C2S5 C3S5 104.8(12) . . ?
C1S5 C2S5 H2SI 110.8 . . ?
C3S5 C2S5 H2SI 110.8 . . ?
C1S5 C2S5 H2SJ 110.8 . . ?
C3S5 C2S5 H2SJ 110.8 . . ?
H2SI C2S5 H2SJ 108.9 . . ?
C4S5 C3S5 C2S5 102.6(12) . . ?
C4S5 C3S5 H3SI 111.3 . . ?
C2S5 C3S5 H3SI 111.3 . . ?
C4S5 C3S5 H3SJ 111.3 . . ?
C2S5 C3S5 H3SJ 111.3 . . ?
H3SI C3S5 H3SJ 109.2 . . ?
O1S5 C4S5 C3S5 110.1(12) . . ?
O1S5 C4S5 H4SI 109.6 . . ?
C3S5 C4S5 H4SI 109.6 . . ?
O1S5 C4S5 H4SJ 109.6 . . ?
C3S5 C4S5 H4SJ 109.6 . . ?
H4SI C4S5 H4SJ 108.2 . . ?
C4S6 O1S6 C1S6 105.6(12) . . ?
O1S6 C1S6 C2S6 107.3(11) . . ?
O1S6 C1S6 H1SK 110.3 . . ?
C2S6 C1S6 H1SK 110.3 . . ?
O1S6 C1S6 H1SL 110.3 . . ?
C2S6 C1S6 H1SL 110.3 . . ?
H1SK C1S6 H1SL 108.5 . . ?
C1S6 C2S6 C3S6 102.4(11) . . ?
C1S6 C2S6 H2SK 111.3 . . ?
C3S6 C2S6 H2SK 111.3 . . ?
C1S6 C2S6 H2SL 111.3 . . ?
C3S6 C2S6 H2SL 111.3 . . ?
H2SK C2S6 H2SL 109.2 . . ?
C4S6 C3S6 C2S6 99.5(17) . . ?
C4S6 C3S6 H3SK 111.9 . . ?
C2S6 C3S6 H3SK 111.9 . . ?
C4S6 C3S6 H3SL 111.9 . . ?
C2S6 C3S6 H3SL 111.9 . . ?
H3SK C3S6 H3SL 109.6 . . ?
O1S6 C4S6 C3S6 102.3(11) . . ?
O1S6 C4S6 H4SK 111.3 . . ?
C3S6 C4S6 H4SK 111.3 . . ?
O1S6 C4S6 H4SL 111.3 . . ?
C3S6 C4S6 H4SL 111.3 . . ?
H4SK C4S6 H4SL 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
Sc1 O1 1.973(5) . ?
Sc1 O2 1.981(5) . ?
Sc1 N1 2.237(6) . ?
Sc1 N2 2.245(6) . ?
Sc1 O3 2.287(5) . ?
Sc1 Cl1 2.438(2) . ?
Sc2 O4 1.970(5) . ?
Sc2 O5 1.976(5) . ?
Sc2 N4 2.219(6) . ?
Sc2 N3 2.235(6) . ?
Sc2 O6 2.284(4) . ?
Sc2 Cl2 2.440(2) . ?
O1 C9 1.298(8) . ?
N1 C24 1.274(9) . ?
N1 C57 1.492(8) . ?
O2 C13 1.317(8) . ?
N2 C40 1.293(10) . ?
N2 C49 1.497(9) . ?
O3 C50 1.425(9) . ?
O3 C58 1.449(9) . ?
N3 C19 1.275(9) . ?
N3 C75 1.487(8) . ?
O4 C23 1.316(9) . ?
N4 C43 1.292(10) . ?
N4 C104 1.503(9) . ?
C5 C35 1.389(11) . ?
C5 C8 1.410(10) . ?
C5 C22 1.529(11) . ?
O5 C8 1.334(9) . ?
O6 C70 1.447(9) . ?
O6 C56 1.453(9) . ?
C8 C20 1.431(10) . ?
C9 C14 1.421(9) . ?
C9 C17 1.421(9) . ?
C10 C45 1.374(12) . ?
C10 C34 1.410(10) . ?
C10 H10A 0.9500 . ?
C11 C51 1.528(9) . ?
C11 C31 1.532(9) . ?
C11 C14 1.542(10) . ?
C11 C47 1.544(9) . ?
C12 C42 1.404(12) . ?
C12 C23 1.433(12) . ?
C12 C79 1.530(14) . ?
C13 C34 1.415(11) . ?
C13 C61 1.428(11) . ?
C14 C27 1.381(10) . ?
C15 C44 1.371(12) . ?
C15 C20 1.389(11) . ?
C15 H15A 0.9500 . ?
C17 C25 1.411(10) . ?
C17 C24 1.462(9) . ?
C18 C79 1.516(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.452(10) . ?
C19 H19A 0.9500 . ?
C22 C48 1.534(10) . ?
C22 C33 1.540(10) . ?
C22 C53 1.547(9) . ?
C23 C32 1.403(12) . ?
C24 H24A 0.9500 . ?
C25 C39 1.389(10) . ?
C25 H25A 0.9500 . ?
C27 C39 1.415(10) . ?
C27 H27A 0.9500 . ?
C28 C79 1.543(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C105 1.518(9) . ?
C30 C78 1.522(9) . ?
C30 C61 1.533(11) . ?
C30 C82 1.539(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C59 1.409(11) . ?
C32 C43 1.456(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C40 1.451(11) . ?
C35 C44 1.412(12) . ?
C35 H35A 0.9500 . ?
C36 C150 1.517(11) . ?
C36 C75 1.527(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C55 1.498(11) . ?
C37 C77 1.502(14) . ?
C37 C73 1.549(12) . ?
C37 C60 1.560(14) . ?
C38 C66 1.514(10) . ?
C38 C57 1.541(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C67 1.546(10) . ?
C40 H40A 0.9500 . ?
C41 C84 1.482(15) . ?
C41 C50 1.514(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C73 1.385(16) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C54 1.530(11) . ?
C45 C65 1.410(12) . ?
C45 C87 1.522(11) . ?
C46 C154 1.509(13) . ?
C46 C104 1.518(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C57 1.526(10) . ?
C49 C64 1.535(10) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C79 1.571(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C62 1.494(11) . ?
C54 C86 1.508(12) . ?
C54 C71 1.549(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C101 1.456(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 1.0000 . ?
C58 C84 1.469(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C73 1.389(14) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C65 1.398(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 C88 1.527(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9500 . ?
C66 C88 1.519(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C164 1.451(12) . ?
C67 C102 1.473(12) . ?
C67 C98 1.485(12) . ?
C70 C81 1.494(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C75 C104 1.539(9) . ?
C75 H75A 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C101 1.426(17) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C94 1.409(13) . ?
C87 C89 1.427(14) . ?
C87 C110 1.435(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C104 H10G 1.0000 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C150 C154 1.505(13) . ?
C150 H15B 0.9900 . ?
C150 H15C 0.9900 . ?
C154 H15D 0.9900 . ?
C154 H15E 0.9900 . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
O1S1 C4S1 1.391(7) . ?
O1S1 C1S1 1.394(7) . ?
C1S1 C2S1 1.444(9) . ?
C1S1 H1SA 0.9900 . ?
C1S1 H1SB 0.9900 . ?
C2S1 C3S1 1.463(10) . ?
C2S1 H2SA 0.9900 . ?
C2S1 H2SB 0.9900 . ?
C3S1 C4S1 1.446(9) . ?
C3S1 H3SA 0.9900 . ?
C3S1 H3SB 0.9900 . ?
C4S1 H4SA 0.9900 . ?
C4S1 H4SB 0.9900 . ?
O1S2 C4S2 1.391(7) . ?
O1S2 C1S2 1.394(7) . ?
C1S2 C2S2 1.444(9) . ?
C1S2 H1SC 0.9900 . ?
C1S2 H1SD 0.9900 . ?
C2S2 C3S2 1.463(10) . ?
C2S2 H2SC 0.9900 . ?
C2S2 H2SD 0.9900 . ?
C3S2 C4S2 1.446(9) . ?
C3S2 H3SC 0.9900 . ?
C3S2 H3SD 0.9900 . ?
C4S2 H4SC 0.9900 . ?
C4S2 H4SD 0.9900 . ?
O1S3 C4S3 1.391(7) . ?
O1S3 C1S3 1.394(7) . ?
C1S3 C2S3 1.444(9) . ?
C1S3 H1SE 0.9900 . ?
C1S3 H1SF 0.9900 . ?
C2S3 C3S3 1.463(10) . ?
C2S3 H2SE 0.9900 . ?
C2S3 H2SF 0.9900 . ?
C3S3 C4S3 1.446(9) . ?
C3S3 H3SE 0.9900 . ?
C3S3 H3SF 0.9900 . ?
C4S3 H4SE 0.9900 . ?
C4S3 H4SF 0.9900 . ?
O1S4 C4S4 1.391(7) . ?
O1S4 C1S4 1.394(7) . ?
C1S4 C2S4 1.444(9) . ?
C1S4 H1SG 0.9900 . ?
C1S4 H1SH 0.9900 . ?
C2S4 C3S4 1.463(10) . ?
C2S4 H2SG 0.9900 . ?
C2S4 H2SH 0.9900 . ?
C3S4 C4S4 1.446(9) . ?
C3S4 H3SG 0.9900 . ?
C3S4 H3SH 0.9900 . ?
C4S4 H4SG 0.9900 . ?
C4S4 H4SH 0.9900 . ?
O1S5 C4S5 1.391(7) . ?
O1S5 C1S5 1.394(7) . ?
C1S5 C2S5 1.444(9) . ?
C1S5 H1SI 0.9900 . ?
C1S5 H1SJ 0.9900 . ?
C2S5 C3S5 1.463(10) . ?
C2S5 H2SI 0.9900 . ?
C2S5 H2SJ 0.9900 . ?
C3S5 C4S5 1.446(9) . ?
C3S5 H3SI 0.9900 . ?
C3S5 H3SJ 0.9900 . ?
C4S5 H4SI 0.9900 . ?
C4S5 H4SJ 0.9900 . ?
O1S6 C4S6 1.391(7) . ?
O1S6 C1S6 1.394(7) . ?
C1S6 C2S6 1.444(9) . ?
C1S6 H1SK 0.9900 . ?
C1S6 H1SL 0.9900 . ?
C2S6 C3S6 1.463(10) . ?
C2S6 H2SK 0.9900 . ?
C2S6 H2SL 0.9900 . ?
C3S6 C4S6 1.446(9) . ?
C3S6 H3SK 0.9900 . ?
C3S6 H3SL 0.9900 . ?
C4S6 H4SK 0.9900 . ?
C4S6 H4SL 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sc1 O1 C9 167.7(6) . . . . ?
N1 Sc1 O1 C9 5.0(7) . . . . ?
N2 Sc1 O1 C9 18.5(10) . . . . ?
O3 Sc1 O1 C9 87.4(7) . . . . ?
Cl1 Sc1 O1 C9 -90.3(7) . . . . ?
O1 Sc1 N1 C24 -8.7(6) . . . . ?
O2 Sc1 N1 C24 -150.4(5) . . . . ?
N2 Sc1 N1 C24 176.5(6) . . . . ?
O3 Sc1 N1 C24 -95.4(6) . . . . ?
Cl1 Sc1 N1 C24 89.7(6) . . . . ?
O1 Sc1 N1 C57 168.3(5) . . . . ?
O2 Sc1 N1 C57 26.6(7) . . . . ?
N2 Sc1 N1 C57 -6.5(4) . . . . ?
O3 Sc1 N1 C57 81.6(4) . . . . ?
Cl1 Sc1 N1 C57 -93.2(4) . . . . ?
O1 Sc1 O2 C13 -177.4(6) . . . . ?
N1 Sc1 O2 C13 -40.8(9) . . . . ?
N2 Sc1 O2 C13 -8.7(7) . . . . ?
O3 Sc1 O2 C13 -95.6(7) . . . . ?
Cl1 Sc1 O2 C13 79.0(7) . . . . ?
O1 Sc1 N2 C40 157.5(6) . . . . ?
O2 Sc1 N2 C40 5.1(6) . . . . ?
N1 Sc1 N2 C40 171.4(6) . . . . ?
O3 Sc1 N2 C40 88.7(6) . . . . ?
Cl1 Sc1 N2 C40 -91.7(6) . . . . ?
O1 Sc1 N2 C49 -32.9(8) . . . . ?
O2 Sc1 N2 C49 174.6(5) . . . . ?
N1 Sc1 N2 C49 -19.0(4) . . . . ?
O3 Sc1 N2 C49 -101.7(5) . . . . ?
Cl1 Sc1 N2 C49 77.9(4) . . . . ?
O1 Sc1 O3 C50 140.6(6) . . . . ?
O2 Sc1 O3 C50 23.4(6) . . . . ?
N1 Sc1 O3 C50 -135.9(6) . . . . ?
N2 Sc1 O3 C50 -60.2(6) . . . . ?
Cl1 Sc1 O3 C50 -64.9(18) . . . . ?
O1 Sc1 O3 C58 -35.5(6) . . . . ?
O2 Sc1 O3 C58 -152.6(6) . . . . ?
N1 Sc1 O3 C58 48.1(6) . . . . ?
N2 Sc1 O3 C58 123.7(6) . . . . ?
Cl1 Sc1 O3 C58 119.1(16) . . . . ?
O4 Sc2 N3 C19 153.2(6) . . . . ?
O5 Sc2 N3 C19 -1.3(6) . . . . ?
N4 Sc2 N3 C19 163.7(6) . . . . ?
O6 Sc2 N3 C19 83.2(6) . . . . ?
Cl2 Sc2 N3 C19 -102.1(6) . . . . ?
O4 Sc2 N3 C75 -33.5(8) . . . . ?
O5 Sc2 N3 C75 172.0(4) . . . . ?
N4 Sc2 N3 C75 -23.0(4) . . . . ?
O6 Sc2 N3 C75 -103.5(4) . . . . ?
Cl2 Sc2 N3 C75 71.2(4) . . . . ?
O5 Sc2 O4 C23 178.6(7) . . . . ?
N4 Sc2 O4 C23 17.0(7) . . . . ?
N3 Sc2 O4 C23 27.2(11) . . . . ?
O6 Sc2 O4 C23 98.1(7) . . . . ?
Cl2 Sc2 O4 C23 -76.2(7) . . . . ?
O4 Sc2 N4 C43 -14.1(6) . . . . ?
O5 Sc2 N4 C43 -155.4(5) . . . . ?
N3 Sc2 N4 C43 169.8(6) . . . . ?
O6 Sc2 N4 C43 -99.1(6) . . . . ?
Cl2 Sc2 N4 C43 81.5(6) . . . . ?
O4 Sc2 N4 C104 169.4(5) . . . . ?
O5 Sc2 N4 C104 28.1(7) . . . . ?
N3 Sc2 N4 C104 -6.7(4) . . . . ?
O6 Sc2 N4 C104 84.4(4) . . . . ?
Cl2 Sc2 N4 C104 -95.0(4) . . . . ?
O4 Sc2 O5 C8 -158.1(6) . . . . ?
N4 Sc2 O5 C8 -22.3(9) . . . . ?
N3 Sc2 O5 C8 11.5(7) . . . . ?
O6 Sc2 O5 C8 -77.9(7) . . . . ?
Cl2 Sc2 O5 C8 99.4(7) . . . . ?
O4 Sc2 O6 C70 -23.8(5) . . . . ?
O5 Sc2 O6 C70 -141.7(6) . . . . ?
N4 Sc2 O6 C70 60.4(6) . . . . ?
N3 Sc2 O6 C70 135.6(6) . . . . ?
Cl2 Sc2 O6 C70 66.7(16) . . . . ?
O4 Sc2 O6 C56 159.6(6) . . . . ?
O5 Sc2 O6 C56 41.7(6) . . . . ?
N4 Sc2 O6 C56 -116.2(6) . . . . ?
N3 Sc2 O6 C56 -40.9(6) . . . . ?
Cl2 Sc2 O6 C56 -109.9(14) . . . . ?
Sc2 O5 C8 C5 167.4(5) . . . . ?
Sc2 O5 C8 C20 -13.3(11) . . . . ?
C35 C5 C8 O5 -179.7(7) . . . . ?
C22 C5 C8 O5 0.6(11) . . . . ?
C35 C5 C8 C20 0.9(11) . . . . ?
C22 C5 C8 C20 -178.8(7) . . . . ?
Sc1 O1 C9 C14 -177.3(5) . . . . ?
Sc1 O1 C9 C17 -0.3(11) . . . . ?
Sc1 O2 C13 C34 9.7(11) . . . . ?
Sc1 O2 C13 C61 -169.9(5) . . . . ?
O1 C9 C14 C27 178.7(6) . . . . ?
C17 C9 C14 C27 1.6(10) . . . . ?
O1 C9 C14 C11 -1.6(10) . . . . ?
C17 C9 C14 C11 -178.7(6) . . . . ?
C51 C11 C14 C27 118.7(7) . . . . ?
C31 C11 C14 C27 -119.5(7) . . . . ?
C47 C11 C14 C27 -0.1(10) . . . . ?
C51 C11 C14 C9 -60.9(8) . . . . ?
C31 C11 C14 C9 60.8(8) . . . . ?
C47 C11 C14 C9 -179.8(6) . . . . ?
O1 C9 C17 C25 179.7(6) . . . . ?
C14 C9 C17 C25 -3.2(10) . . . . ?
O1 C9 C17 C24 -3.5(10) . . . . ?
C14 C9 C17 C24 173.6(6) . . . . ?
C75 N3 C19 C20 -178.3(6) . . . . ?
Sc2 N3 C19 C20 -5.6(10) . . . . ?
C44 C15 C20 C8 0.6(12) . . . . ?
C44 C15 C20 C19 178.5(7) . . . . ?
O5 C8 C20 C15 179.7(6) . . . . ?
C5 C8 C20 C15 -1.0(11) . . . . ?
O5 C8 C20 C19 1.9(11) . . . . ?
C5 C8 C20 C19 -178.7(7) . . . . ?
N3 C19 C20 C15 -171.1(7) . . . . ?
N3 C19 C20 C8 6.6(12) . . . . ?
C35 C5 C22 C48 -119.6(8) . . . . ?
C8 C5 C22 C48 60.2(9) . . . . ?
C35 C5 C22 C33 119.2(8) . . . . ?
C8 C5 C22 C33 -61.1(9) . . . . ?
C35 C5 C22 C53 0.1(11) . . . . ?
C8 C5 C22 C53 179.8(7) . . . . ?
Sc2 O4 C23 C32 -13.1(11) . . . . ?
Sc2 O4 C23 C12 169.1(6) . . . . ?
C42 C12 C23 O4 -179.1(7) . . . . ?
C79 C12 C23 O4 -1.2(12) . . . . ?
C42 C12 C23 C32 3.0(12) . . . . ?
C79 C12 C23 C32 -179.1(8) . . . . ?
C57 N1 C24 C17 -167.9(6) . . . . ?
Sc1 N1 C24 C17 9.0(10) . . . . ?
C25 C17 C24 N1 175.2(7) . . . . ?
C9 C17 C24 N1 -1.7(11) . . . . ?
C9 C17 C25 C39 2.6(10) . . . . ?
C24 C17 C25 C39 -174.4(7) . . . . ?
C9 C14 C27 C39 0.7(11) . . . . ?
C11 C14 C27 C39 -179.0(7) . . . . ?
O4 C23 C32 C59 -179.3(7) . . . . ?
C12 C23 C32 C59 -1.5(12) . . . . ?
O4 C23 C32 C43 -0.2(12) . . . . ?
C12 C23 C32 C43 177.7(7) . . . . ?
C45 C10 C34 C13 0.0(11) . . . . ?
C45 C10 C34 C40 -176.3(7) . . . . ?
O2 C13 C34 C10 179.9(6) . . . . ?
C61 C13 C34 C10 -0.5(10) . . . . ?
O2 C13 C34 C40 -4.2(11) . . . . ?
C61 C13 C34 C40 175.5(7) . . . . ?
C8 C5 C35 C44 -0.6(12) . . . . ?
C22 C5 C35 C44 179.1(7) . . . . ?
C17 C25 C39 C27 -0.3(10) . . . . ?
C17 C25 C39 C67 178.7(7) . . . . ?
C14 C27 C39 C25 -1.4(11) . . . . ?
C14 C27 C39 C67 179.6(7) . . . . ?
C49 N2 C40 C34 -172.7(7) . . . . ?
Sc1 N2 C40 C34 -3.8(10) . . . . ?
C10 C34 C40 N2 178.4(7) . . . . ?
C13 C34 C40 N2 2.2(12) . . . . ?
C23 C12 C42 C73 -3.4(14) . . . . ?
C79 C12 C42 C73 178.7(9) . . . . ?
C104 N4 C43 C32 -173.4(7) . . . . ?
Sc2 N4 C43 C32 10.3(10) . . . . ?
C23 C32 C43 N4 -0.3(12) . . . . ?
C59 C32 C43 N4 178.9(7) . . . . ?
C20 C15 C44 C35 -0.2(12) . . . . ?
C20 C15 C44 C54 179.4(7) . . . . ?
C5 C35 C44 C15 0.2(12) . . . . ?
C5 C35 C44 C54 -179.4(8) . . . . ?
C34 C10 C45 C65 0.2(11) . . . . ?
C34 C10 C45 C87 178.1(7) . . . . ?
C40 N2 C49 C57 -149.4(6) . . . . ?
Sc1 N2 C49 C57 40.4(6) . . . . ?
C40 N2 C49 C64 -23.8(10) . . . . ?
Sc1 N2 C49 C64 166.1(5) . . . . ?
C58 O3 C50 C41 -17.0(10) . . . . ?
Sc1 O3 C50 C41 166.4(6) . . . . ?
C84 C41 C50 O3 28.0(12) . . . . ?
C15 C44 C54 C62 -64.4(12) . . . . ?
C35 C44 C54 C62 115.2(10) . . . . ?
C15 C44 C54 C86 169.8(10) . . . . ?
C35 C44 C54 C86 -10.6(13) . . . . ?
C15 C44 C54 C71 51.7(11) . . . . ?
C35 C44 C54 C71 -128.7(10) . . . . ?
C70 O6 C56 C101 5.3(11) . . . . ?
Sc2 O6 C56 C101 -177.7(8) . . . . ?
C24 N1 C57 C49 -152.9(6) . . . . ?
Sc1 N1 C57 C49 29.9(7) . . . . ?
C24 N1 C57 C38 -28.0(9) . . . . ?
Sc1 N1 C57 C38 154.8(5) . . . . ?
N2 C49 C57 N1 -44.9(7) . . . . ?
C64 C49 C57 N1 -173.3(6) . . . . ?
N2 C49 C57 C38 -172.8(5) . . . . ?
C64 C49 C57 C38 58.8(8) . . . . ?
C66 C38 C57 N1 179.9(6) . . . . ?
C66 C38 C57 C49 -55.1(8) . . . . ?
C50 O3 C58 C84 -0.5(11) . . . . ?
Sc1 O3 C58 C84 176.0(7) . . . . ?
C23 C32 C59 C73 0.0(13) . . . . ?
C43 C32 C59 C73 -179.2(8) . . . . ?
O2 C13 C61 C65 -179.7(6) . . . . ?
C34 C13 C61 C65 0.6(10) . . . . ?
O2 C13 C61 C30 1.9(10) . . . . ?
C34 C13 C61 C30 -177.8(6) . . . . ?
C105 C30 C61 C65 2.2(10) . . . . ?
C78 C30 C61 C65 122.0(8) . . . . ?
C82 C30 C61 C65 -117.7(8) . . . . ?
C105 C30 C61 C13 -179.5(7) . . . . ?
C78 C30 C61 C13 -59.7(9) . . . . ?
C82 C30 C61 C13 60.7(9) . . . . ?
N2 C49 C64 C88 176.1(7) . . . . ?
C57 C49 C64 C88 -59.5(9) . . . . ?
C13 C61 C65 C45 -0.5(12) . . . . ?
C30 C61 C65 C45 177.9(7) . . . . ?
C10 C45 C65 C61 0.0(12) . . . . ?
C87 C45 C65 C61 -177.9(7) . . . . ?
C57 C38 C66 C88 53.5(9) . . . . ?
C25 C39 C67 C164 -93.4(12) . . . . ?
C27 C39 C67 C164 85.6(12) . . . . ?
C25 C39 C67 C102 144.9(11) . . . . ?
C27 C39 C67 C102 -36.1(13) . . . . ?
C25 C39 C67 C98 26.5(12) . . . . ?
C27 C39 C67 C98 -154.5(10) . . . . ?
C56 O6 C70 C81 8.4(10) . . . . ?
Sc2 O6 C70 C81 -168.7(6) . . . . ?
C12 C42 C73 C59 2.0(15) . . . . ?
C12 C42 C73 C37 179.4(9) . . . . ?
C32 C59 C73 C42 -0.2(14) . . . . ?
C32 C59 C73 C37 -177.6(8) . . . . ?
C55 C37 C73 C42 129.7(11) . . . . ?
C77 C37 C73 C42 -107.6(13) . . . . ?
C60 C37 C73 C42 8.6(14) . . . . ?
C55 C37 C73 C59 -53.1(14) . . . . ?
C77 C37 C73 C59 69.6(12) . . . . ?
C60 C37 C73 C59 -174.1(10) . . . . ?
C19 N3 C75 C36 -12.9(9) . . . . ?
Sc2 N3 C75 C36 173.5(5) . . . . ?
C19 N3 C75 C104 -138.5(7) . . . . ?
Sc2 N3 C75 C104 47.8(6) . . . . ?
C150 C36 C75 N3 -177.4(6) . . . . ?
C150 C36 C75 C104 -54.4(8) . . . . ?
C42 C12 C79 C18 115.0(9) . . . . ?
C23 C12 C79 C18 -62.8(10) . . . . ?
C42 C12 C79 C28 -122.9(9) . . . . ?
C23 C12 C79 C28 59.4(10) . . . . ?
C42 C12 C79 C52 -4.5(12) . . . . ?
C23 C12 C79 C52 177.7(8) . . . . ?
O6 C70 C81 C101 -19.0(13) . . . . ?
O3 C58 C84 C41 18.3(14) . . . . ?
C50 C41 C84 C58 -28.4(14) . . . . ?
C10 C45 C87 C94 -36.5(16) . . . . ?
C65 C45 C87 C94 141.3(14) . . . . ?
C10 C45 C87 C89 -159.2(14) . . . . ?
C65 C45 C87 C89 18.7(16) . . . . ?
C10 C45 C87 C110 85.1(13) . . . . ?
C65 C45 C87 C110 -97.0(12) . . . . ?
C38 C66 C88 C64 -55.1(9) . . . . ?
C49 C64 C88 C66 57.0(9) . . . . ?
C70 C81 C101 C56 22.9(16) . . . . ?
O6 C56 C101 C81 -18.0(16) . . . . ?
C43 N4 C104 C46 -19.0(9) . . . . ?
Sc2 N4 C104 C46 157.7(5) . . . . ?
C43 N4 C104 C75 -143.1(6) . . . . ?
Sc2 N4 C104 C75 33.6(6) . . . . ?
C154 C46 C104 N4 -176.1(6) . . . . ?
C154 C46 C104 C75 -53.8(9) . . . . ?
N3 C75 C104 N4 -51.9(7) . . . . ?
C36 C75 C104 N4 -180.0(6) . . . . ?
N3 C75 C104 C46 -179.0(6) . . . . ?
C36 C75 C104 C46 52.9(9) . . . . ?
C75 C36 C150 C154 56.8(9) . . . . ?
C36 C150 C154 C46 -57.9(10) . . . . ?
C104 C46 C154 C150 56.7(10) . . . . ?
C4S1 O1S1 C1S1 C2S1 11(2) . . . . ?
O1S1 C1S1 C2S1 C3S1 13(2) . . . . ?
C1S1 C2S1 C3S1 C4S1 -30.9(19) . . . . ?
C1S1 O1S1 C4S1 C3S1 -30.8(19) . . . . ?
C2S1 C3S1 C4S1 O1S1 37.8(17) . . . . ?
C4S2 O1S2 C1S2 C2S2 -22(3) . . . . ?
O1S2 C1S2 C2S2 C3S2 16(3) . . . . ?
C1S2 C2S2 C3S2 C4S2 -4(3) . . . . ?
C1S2 O1S2 C4S2 C3S2 21(3) . . . . ?
C2S2 C3S2 C4S2 O1S2 -10(3) . . . . ?
C4S3 O1S3 C1S3 C2S3 -4.3(18) . . . . ?
O1S3 C1S3 C2S3 C3S3 -20(2) . . . . ?
C1S3 C2S3 C3S3 C4S3 34(2) . . . . ?
C1S3 O1S3 C4S3 C3S3 26.8(19) . . . . ?
C2S3 C3S3 C4S3 O1S3 -36.6(19) . . . . ?
C4S4 O1S4 C1S4 C2S4 -13.2(19) . . . . ?
O1S4 C1S4 C2S4 C3S4 -7(2) . . . . ?
C1S4 C2S4 C3S4 C4S4 23(2) . . . . ?
C1S4 O1S4 C4S4 C3S4 32(2) . . . . ?
C2S4 C3S4 C4S4 O1S4 -34(2) . . . . ?
C4S5 O1S5 C1S5 C2S5 -28(2) . . . . ?
O1S5 C1S5 C2S5 C3S5 13(2) . . . . ?
C1S5 C2S5 C3S5 C4S5 7(2) . . . . ?
C1S5 O1S5 C4S5 C3S5 33.9(19) . . . . ?
C2S5 C3S5 C4S5 O1S5 -26(2) . . . . ?
C4S6 O1S6 C1S6 C2S6 14(2) . . . . ?
O1S6 C1S6 C2S6 C3S6 16(2) . . . . ?
C1S6 C2S6 C3S6 C4S6 -38(2) . . . . ?
C1S6 O1S6 C4S6 C3S6 -39(3) . . . . ?
C2S6 C3S6 C4S6 O1S6 48(3) . . . . ?
