#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707552.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_7707552
loop_
_publ_author_name
'Alshamrani, Abdullah Fahad A.'
'Santoro, Orlando'
'Prior, Timothy J.'
'Alamri, Mohammed A.'
'Stasiuk, Graeme J.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Scandium calix[n]arenes (n = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;
 2(C137 H163.50 N3 Na0.50 O13 Sc4), 7(C2 H3 N) [+ 10 MeCN]
;
_chemical_formula_sum            'C288 H348 N13 Na O26 Sc8'
_chemical_formula_weight         4790.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.5075(10)
_cell_length_b                   20.1830(11)
_cell_length_c                   32.9663(19)
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.5610
_cell_measurement_theta_min      2.9370
_cell_volume                     14975.6(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45391
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        47.837
_diffrn_reflns_theta_max         47.837
_diffrn_reflns_theta_min         6.436
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.61391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             5108
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         13389
_refine_ls_number_restraints     1373
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2804
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7759
_reflns_number_total             13389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_database_code               7707552
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
C1 C 0.2990(8) 0.9421(9) 0.5949(6) 0.056(5) Uani 1 1 d . . . . .
C2 C 0.2471(8) 0.9683(9) 0.5785(7) 0.060(5) Uani 1 1 d . . . . .
C3 C 0.2185(8) 1.0190(9) 0.6029(7) 0.063(5) Uani 1 1 d . . . . .
H3 H 0.183516 1.039815 0.592922 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2412(10) 1.0379(10) 0.6406(7) 0.076(6) Uani 1 1 d . . . . .
C5 C 0.2927(8) 1.0070(9) 0.6535(6) 0.057(5) Uani 1 1 d . . . . .
H5 H 0.308725 1.019928 0.678944 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3229(8) 0.9580(9) 0.6315(6) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.2134(10) 1.0943(12) 0.6661(8) 0.090(3) Uiso 1 1 d . U . . .
C8 C 0.1925(13) 1.0670(14) 0.7057(9) 0.128(2) Uiso 1 1 d . U . . .
H8A H 0.226172 1.047262 0.720209 0.192 Uiso 1 1 calc R U . . .
H8B H 0.175441 1.102732 0.722096 0.192 Uiso 1 1 calc R U . . .
H8C H 0.162242 1.032979 0.700844 0.192 Uiso 1 1 calc R U . . .
C9 C 0.2586(13) 1.1473(14) 0.6749(10) 0.128(2) Uiso 1 1 d . U . . .
H9A H 0.292633 1.127625 0.689074 0.192 Uiso 1 1 calc R U . . .
H9B H 0.272099 1.167100 0.649376 0.192 Uiso 1 1 calc R U . . .
H9C H 0.240676 1.181540 0.692016 0.192 Uiso 1 1 calc R U . . .
C10 C 0.1616(12) 1.1240(14) 0.6445(10) 0.128(2) Uiso 1 1 d . U . . .
H10A H 0.174735 1.142076 0.618451 0.192 Uiso 1 1 calc R U . . .
H10B H 0.131473 1.089777 0.639874 0.192 Uiso 1 1 calc R U . . .
H10C H 0.144671 1.159531 0.661125 0.192 Uiso 1 1 calc R U . . .
C11 C 0.3781(8) 0.9216(10) 0.6452(7) 0.069(5) Uani 1 1 d . . . . .
H11A H 0.382473 0.927857 0.674870 0.083 Uiso 1 1 calc R U . . .
H11B H 0.372254 0.873669 0.640287 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4618(9) 0.9038(10) 0.5967(6) 0.062(5) Uani 1 1 d . . . . .
C13 C 0.4335(9) 0.9421(10) 0.6256(6) 0.062(5) Uani 1 1 d . . . . .
C14 C 0.4588(9) 1.0011(10) 0.6361(6) 0.061(5) Uani 1 1 d . . . . .
H14 H 0.439794 1.026544 0.656628 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5119(9) 1.0274(10) 0.6186(7) 0.074(6) Uani 1 1 d . . . . .
C16 C 0.5381(8) 0.9877(9) 0.5869(7) 0.066(5) Uani 1 1 d . . . . .
H16 H 0.573324 1.003272 0.574185 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5137(8) 0.9267(9) 0.5737(6) 0.056(5) Uani 1 1 d . . . . .
C18 C 0.5376(10) 1.0917(12) 0.6350(8) 0.090(3) Uiso 1 1 d . U . . .
C19 C 0.4911(13) 1.1459(14) 0.6315(10) 0.128(2) Uiso 1 1 d . U . . .
H19A H 0.455880 1.133472 0.647221 0.192 Uiso 1 1 calc R U . . .
H19B H 0.507395 1.187502 0.642189 0.192 Uiso 1 1 calc R U . . .
H19C H 0.480161 1.151878 0.603008 0.192 Uiso 1 1 calc R U . . .
C20 C 0.5591(13) 1.0797(15) 0.6781(9) 0.128(2) Uiso 1 1 d . U . . .
H20A H 0.525382 1.067089 0.695251 0.192 Uiso 1 1 calc R U . . .
H20B H 0.588565 1.043874 0.678112 0.192 Uiso 1 1 calc R U . . .
H20C H 0.577299 1.120214 0.688743 0.192 Uiso 1 1 calc R U . . .
C21 C 0.5914(12) 1.1104(15) 0.6112(10) 0.128(2) Uiso 1 1 d . U . . .
H21A H 0.621238 1.075311 0.613466 0.192 Uiso 1 1 calc R U . . .
H21B H 0.580475 1.116329 0.582621 0.192 Uiso 1 1 calc R U . . .
H21C H 0.607709 1.151954 0.621802 0.192 Uiso 1 1 calc R U . . .
C22 C 0.5401(7) 0.8926(9) 0.5392(6) 0.056(4) Uani 1 1 d . . . . .
H22A H 0.530894 0.844734 0.541157 0.068 Uiso 1 1 calc R U . . .
H22B H 0.583863 0.897555 0.540507 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4637(8) 0.8961(9) 0.4812(7) 0.060(5) Uani 1 1 d . . . . .
C24 C 0.5182(8) 0.9187(9) 0.4984(6) 0.051(4) Uani 1 1 d . . . . .
C25 C 0.5468(8) 0.9706(10) 0.4797(7) 0.064(5) Uani 1 1 d . . . . .
H25 H 0.581493 0.988496 0.491977 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5269(8) 0.9972(10) 0.4440(7) 0.063(5) Uani 1 1 d . . . . .
C27 C 0.4719(9) 0.9743(10) 0.4294(8) 0.076(6) Uani 1 1 d . . . . .
H27 H 0.455790 0.995164 0.406049 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4402(8) 0.9238(9) 0.4468(7) 0.056(5) Uani 1 1 d . . . . .
C29 C 0.5583(10) 1.0517(12) 0.4210(8) 0.090(3) Uiso 1 1 d . U . . .
C30 C 0.5199(12) 1.1103(14) 0.4114(10) 0.128(2) Uiso 1 1 d . U . . .
H30A H 0.505207 1.129859 0.436722 0.192 Uiso 1 1 calc R U . . .
H30B H 0.543146 1.143346 0.396505 0.192 Uiso 1 1 calc R U . . .
H30C H 0.486127 1.096060 0.394785 0.192 Uiso 1 1 calc R U . . .
C31 C 0.5781(12) 1.0260(14) 0.3801(10) 0.128(2) Uiso 1 1 d . U . . .
H31A H 0.603749 0.987203 0.383975 0.192 Uiso 1 1 calc R U . . .
H31B H 0.543264 1.013354 0.364101 0.192 Uiso 1 1 calc R U . . .
H31C H 0.600284 1.060640 0.365821 0.192 Uiso 1 1 calc R U . . .
C32 C 0.6137(12) 1.0742(15) 0.4447(10) 0.128(2) Uiso 1 1 d . U . . .
H32A H 0.638629 1.035624 0.450796 0.192 Uiso 1 1 calc R U . . .
H32B H 0.636425 1.105826 0.428278 0.192 Uiso 1 1 calc R U . . .
H32C H 0.601448 1.095437 0.470061 0.192 Uiso 1 1 calc R U . . .
C33 C 0.3801(7) 0.9056(9) 0.4307(7) 0.058(5) Uani 1 1 d . . . . .
H33A H 0.373496 0.857605 0.434855 0.070 Uiso 1 1 calc R U . . .
H33B H 0.379115 0.914240 0.401122 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2967(7) 0.9184(9) 0.4831(6) 0.050(4) Uani 1 1 d . . . . .
C35 C 0.3294(8) 0.9444(9) 0.4512(6) 0.049(4) Uani 1 1 d . . . . .
C36 C 0.3212(8) 1.0086(9) 0.4385(7) 0.062(5) Uani 1 1 d . . . . .
H36 H 0.344030 1.024118 0.416158 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2816(8) 1.0517(9) 0.4564(6) 0.059(5) Uani 1 1 d . . . . .
C38 C 0.2501(8) 1.0268(9) 0.4896(6) 0.058(5) Uani 1 1 d . . . . .
H38 H 0.223500 1.055192 0.503611 0.070 Uiso 1 1 calc R U . . .
C39 C 0.2563(9) 0.9619(9) 0.5026(6) 0.065(5) Uani 1 1 d . . . . .
C40 C 0.2713(10) 1.1234(12) 0.4410(8) 0.090(3) Uiso 1 1 d . U . . .
C41 C 0.3308(12) 1.1607(14) 0.4421(10) 0.128(2) Uiso 1 1 d . U . . .
H41A H 0.345501 1.162281 0.470088 0.192 Uiso 1 1 calc R U . . .
H41B H 0.359776 1.137644 0.424988 0.192 Uiso 1 1 calc R U . . .
H41C H 0.325123 1.205921 0.432020 0.192 Uiso 1 1 calc R U . . .
C42 C 0.2470(13) 1.1199(14) 0.3982(10) 0.128(2) Uiso 1 1 d . U . . .
H42A H 0.274741 1.095145 0.380986 0.192 Uiso 1 1 calc R U . . .
H42B H 0.208431 1.097348 0.398453 0.192 Uiso 1 1 calc R U . . .
H42C H 0.242127 1.164811 0.387436 0.192 Uiso 1 1 calc R U . . .
C43 C 0.2278(12) 1.1621(14) 0.4677(10) 0.128(2) Uiso 1 1 d . U . . .
H43A H 0.243457 1.164438 0.495431 0.192 Uiso 1 1 calc R U . . .
H43B H 0.222984 1.206974 0.456921 0.192 Uiso 1 1 calc R U . . .
H43C H 0.189287 1.139512 0.467938 0.192 Uiso 1 1 calc R U . . .
C44 C 0.2212(7) 0.9421(9) 0.5402(7) 0.062(4) Uani 1 1 d . . . . .
H44A H 0.179993 0.958498 0.537526 0.074 Uiso 1 1 calc R U . . .
H44B H 0.219640 0.893123 0.541868 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3554(7) 0.6754(10) 0.4000(7) 0.059(4) Uani 1 1 d . . . . .
C52 C 0.3486(7) 0.6075(10) 0.4052(7) 0.058(4) Uani 1 1 d . . . . .
C53 C 0.3514(8) 0.5648(10) 0.3718(7) 0.066(5) Uani 1 1 d . . . . .
H53 H 0.346067 0.518519 0.375645 0.080 Uiso 1 1 calc R U . . .
C54 C 0.3623(8) 0.5900(11) 0.3317(7) 0.063(5) Uani 1 1 d . . . . .
C55 C 0.3716(8) 0.6543(10) 0.3286(7) 0.066(5) Uani 1 1 d . . . . .
H55 H 0.382366 0.670533 0.302623 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3671(7) 0.7026(10) 0.3610(7) 0.063(5) Uani 1 1 d . . . . .
C57 C 0.3649(8) 0.5416(11) 0.2964(7) 0.071(6) Uani 1 1 d . . . . .
C58 C 0.3977(12) 0.4769(15) 0.3075(9) 0.128(2) Uiso 1 1 d . U . . .
H58A H 0.376403 0.454472 0.329486 0.192 Uiso 1 1 calc R U . . .
H58B H 0.399259 0.447899 0.283695 0.192 Uiso 1 1 calc R U . . .
H58C H 0.438151 0.487411 0.316349 0.192 Uiso 1 1 calc R U . . .
C59 C 0.3070(12) 0.5328(15) 0.2799(10) 0.128(2) Uiso 1 1 d . U . . .
H59A H 0.279584 0.519318 0.301481 0.192 Uiso 1 1 calc R U . . .
H59B H 0.293307 0.574620 0.267978 0.192 Uiso 1 1 calc R U . . .
H59C H 0.308135 0.498507 0.258887 0.192 Uiso 1 1 calc R U . . .
C60 C 0.4047(13) 0.5611(15) 0.2654(9) 0.128(2) Uiso 1 1 d . U . . .
H60A H 0.444502 0.567102 0.276911 0.192 Uiso 1 1 calc R U . . .
H60B H 0.406050 0.526862 0.244348 0.192 Uiso 1 1 calc R U . . .
H60C H 0.391222 0.602975 0.253439 0.192 Uiso 1 1 calc R U . . .
C61 C 0.3826(8) 0.7737(10) 0.3509(6) 0.063(5) Uani 1 1 d . . . . .
H61A H 0.368260 0.803251 0.372801 0.075 Uiso 1 1 calc R U . . .
H61B H 0.362734 0.786864 0.325344 0.075 Uiso 1 1 calc R U . . .
C62 C 0.4870(8) 0.7867(9) 0.3816(7) 0.059(5) Uani 1 1 d . . . . .
C63 C 0.4512(8) 0.7809(11) 0.3462(7) 0.070(5) Uani 1 1 d . . . . .
C64 C 0.4779(10) 0.7884(14) 0.3093(8) 0.106(9) Uani 1 1 d . . . . .
H64 H 0.455124 0.788871 0.285088 0.127 Uiso 1 1 calc R U . . .
C65 C 0.5371(11) 0.7950(14) 0.3083(8) 0.106(8) Uani 1 1 d . . . . .
C66 C 0.5712(10) 0.8107(16) 0.3429(9) 0.118(10) Uani 1 1 d . . . . .
H66 H 0.610467 0.827674 0.340925 0.141 Uiso 1 1 calc R U . . .
C67 C 0.5454(8) 0.8006(9) 0.3780(7) 0.064(5) Uani 1 1 d . . . . .
C68 C 0.5696(10) 0.7950(12) 0.2609(8) 0.090(3) Uiso 1 1 d . U . . .
C69 C 0.6268(12) 0.7499(14) 0.2656(10) 0.128(2) Uiso 1 1 d . U . . .
H69A H 0.653732 0.769920 0.285509 0.192 Uiso 1 1 calc R U . . .
H69B H 0.615018 0.705716 0.274885 0.192 Uiso 1 1 calc R U . . .
H69C H 0.647042 0.746335 0.239387 0.192 Uiso 1 1 calc R U . . .
C70 C 0.5319(13) 0.7628(14) 0.2312(10) 0.128(2) Uiso 1 1 d . U . . .
H70A H 0.525120 0.716681 0.239354 0.192 Uiso 1 1 calc R U . . .
H70B H 0.493830 0.786081 0.229614 0.192 Uiso 1 1 calc R U . . .
H70C H 0.551408 0.763717 0.204639 0.192 Uiso 1 1 calc R U . . .
C71 C 0.5838(12) 0.8652(14) 0.2525(10) 0.128(2) Uiso 1 1 d . U . . .
H71A H 0.609287 0.882470 0.274158 0.192 Uiso 1 1 calc R U . . .
H71B H 0.604485 0.868600 0.226474 0.192 Uiso 1 1 calc R U . . .
H71C H 0.546907 0.890964 0.251449 0.192 Uiso 1 1 calc R U . . .
C72 C 0.5793(8) 0.8053(9) 0.4200(7) 0.062(5) Uani 1 1 d . . . . .
H72A H 0.615873 0.831953 0.416672 0.074 Uiso 1 1 calc R U . . .
H72B H 0.553689 0.827386 0.440290 0.074 Uiso 1 1 calc R U . . .
C73 C 0.5651(7) 0.7032(10) 0.4650(6) 0.060(5) Uani 1 1 d . . . . .
C74 C 0.5954(8) 0.7349(9) 0.4347(6) 0.051(4) Uani 1 1 d . . . . .
C75 C 0.6389(8) 0.6994(9) 0.4135(6) 0.057(5) Uani 1 1 d . . . . .
H75 H 0.658769 0.720769 0.391705 0.068 Uiso 1 1 calc R U . . .
C76 C 0.6542(8) 0.6361(10) 0.4225(6) 0.059(5) Uani 1 1 d . . . . .
C77 C 0.6216(8) 0.6061(10) 0.4543(6) 0.058(5) Uani 1 1 d . . . . .
H77 H 0.629866 0.561180 0.460731 0.070 Uiso 1 1 calc R U . . .
C78 C 0.5792(7) 0.6380(9) 0.4761(6) 0.057(5) Uani 1 1 d . . . . .
C79 C 0.7029(9) 0.6010(10) 0.3986(7) 0.073(5) Uani 1 1 d . . . . .
C80 C 0.6913(11) 0.6079(13) 0.3529(7) 0.095(7) Uani 1 1 d . . . . .
H80A H 0.722811 0.585174 0.337765 0.142 Uiso 1 1 calc R U . . .
H80B H 0.652832 0.587942 0.346188 0.142 Uiso 1 1 calc R U . . .
H80C H 0.690900 0.654901 0.345478 0.142 Uiso 1 1 calc R U . . .
C81 C 0.7623(9) 0.6358(13) 0.4087(9) 0.108(8) Uani 1 1 d . . . . .
H81A H 0.794665 0.614339 0.393710 0.163 Uiso 1 1 calc R U . . .
H81B H 0.759941 0.682552 0.400813 0.163 Uiso 1 1 calc R U . . .
H81C H 0.770020 0.632558 0.437858 0.163 Uiso 1 1 calc R U . . .
C82 C 0.7068(10) 0.5271(11) 0.4092(8) 0.099(8) Uani 1 1 d . . . . .
H82A H 0.738527 0.506457 0.393188 0.149 Uiso 1 1 calc R U . . .
H82B H 0.715559 0.522100 0.438121 0.149 Uiso 1 1 calc R U . . .
H82C H 0.668875 0.505580 0.402930 0.149 Uiso 1 1 calc R U . . .
C83 C 0.5438(8) 0.6004(10) 0.5083(7) 0.067(5) Uani 1 1 d . . . . .
H83A H 0.571106 0.571201 0.523590 0.081 Uiso 1 1 calc R U . . .
H83B H 0.526766 0.632742 0.527727 0.081 Uiso 1 1 calc R U . . .
C84 C 0.4393(8) 0.5843(9) 0.4816(5) 0.048(4) Uani 1 1 d . . . . .
C85 C 0.4952(8) 0.5600(10) 0.4913(6) 0.063(5) Uani 1 1 d . . . . .
C86 C 0.5085(8) 0.4922(9) 0.4812(6) 0.059(5) Uani 1 1 d . . . . .
H86 H 0.546079 0.474152 0.488322 0.070 Uiso 1 1 calc R U . . .
C87 C 0.4670(9) 0.4525(10) 0.4613(7) 0.078(6) Uani 1 1 d . . . . .
C88 C 0.4108(8) 0.4797(10) 0.4522(6) 0.062(5) Uani 1 1 d . . . . .
H88 H 0.381728 0.452990 0.439258 0.074 Uiso 1 1 calc R U . . .
C89 C 0.3975(8) 0.5438(10) 0.4618(6) 0.060(5) Uani 1 1 d . . . . .
C90 C 0.4778(11) 0.3773(11) 0.4525(9) 0.097(6) Uani 1 1 d . . . . .
C91 C 0.4529(14) 0.3618(12) 0.4095(9) 0.134(10) Uani 1 1 d . . . . .
H91A H 0.474156 0.388422 0.389263 0.201 Uiso 1 1 calc R U . . .
H91B H 0.458397 0.314673 0.403480 0.201 Uiso 1 1 calc R U . . .
H91C H 0.410477 0.372655 0.408581 0.201 Uiso 1 1 calc R U . . .
C92 C 0.5447(10) 0.3632(11) 0.4528(9) 0.115(9) Uani 1 1 d . . . . .
H92A H 0.564273 0.390441 0.432126 0.172 Uiso 1 1 calc R U . . .
H92B H 0.560964 0.373996 0.479561 0.172 Uiso 1 1 calc R U . . .
H92C H 0.551542 0.316264 0.446913 0.172 Uiso 1 1 calc R U . . .
C93 C 0.4453(13) 0.3366(12) 0.4838(11) 0.128(9) Uani 1 1 d . . . . .
H93A H 0.402815 0.346871 0.482725 0.192 Uiso 1 1 calc R U . . .
H93B H 0.451363 0.289417 0.478185 0.192 Uiso 1 1 calc R U . . .
H93C H 0.460786 0.347149 0.510833 0.192 Uiso 1 1 calc R U . . .
C94 C 0.3414(8) 0.5760(10) 0.4475(6) 0.062(5) Uani 1 1 d . . . . .
H94A H 0.329513 0.610700 0.467135 0.074 Uiso 1 1 calc R U . . .
H94B H 0.309271 0.542547 0.446494 0.074 Uiso 1 1 calc R U . . .
C101 C 0.2168(7) 0.6685(9) 0.5437(7) 0.058(5) Uani 1 1 d . . . . .
C102 C 0.1968(7) 0.7120(9) 0.5750(6) 0.054(4) Uani 1 1 d . . . . .
C103 C 0.1481(8) 0.6950(10) 0.5985(7) 0.064(5) Uani 1 1 d . . . . .
H103 H 0.133852 0.725546 0.618134 0.076 Uiso 1 1 calc R U . . .
C104 C 0.1190(8) 0.6335(10) 0.5940(6) 0.057(5) Uani 1 1 d . . . . .
C105 C 0.1426(7) 0.5899(9) 0.5657(6) 0.054(5) Uani 1 1 d . . . . .
H105 H 0.125203 0.547229 0.563425 0.065 Uiso 1 1 calc R U . . .
C106 C 0.1909(7) 0.6052(8) 0.5401(6) 0.048(4) Uani 1 1 d . . . . .
C107 C 0.0656(8) 0.6169(10) 0.6199(7) 0.068(5) Uani 1 1 d . . . . .
C108 C 0.0515(8) 0.5433(10) 0.6199(8) 0.085(7) Uani 1 1 d . . . . .
H10D H 0.016688 0.535083 0.636990 0.127 Uiso 1 1 calc R U . . .
H10E H 0.043218 0.528741 0.592119 0.127 Uiso 1 1 calc R U . . .
H10F H 0.085624 0.518707 0.630598 0.127 Uiso 1 1 calc R U . . .
C109 C 0.0801(11) 0.6323(14) 0.6651(8) 0.110(8) Uani 1 1 d . . . . .
H10G H 0.045623 0.621573 0.682010 0.164 Uiso 1 1 calc R U . . .
H10H H 0.114198 0.605523 0.673766 0.164 Uiso 1 1 calc R U . . .
H10I H 0.089754 0.679385 0.668012 0.164 Uiso 1 1 calc R U . . .
C110 C 0.0134(7) 0.6582(10) 0.6044(8) 0.087(7) Uani 1 1 d . . . . .
H11C H -0.022022 0.648414 0.620579 0.131 Uiso 1 1 calc R U . . .
H11D H 0.023082 0.705348 0.606675 0.131 Uiso 1 1 calc R U . . .
H11E H 0.005707 0.647189 0.575884 0.131 Uiso 1 1 calc R U . . .
C111 C 0.2141(8) 0.5525(8) 0.5122(6) 0.054(5) Uani 1 1 d . . . . .
H11F H 0.238994 0.573894 0.491165 0.064 Uiso 1 1 calc R U . . .
H11G H 0.180014 0.531506 0.498294 0.064 Uiso 1 1 calc R U . . .
C112 C 0.3059(8) 0.5147(8) 0.5480(7) 0.056(5) Uani 1 1 d . . . . .
C113 C 0.2503(7) 0.4990(9) 0.5324(6) 0.055(5) Uani 1 1 d . . . . .
C114 C 0.2305(8) 0.4345(9) 0.5395(6) 0.055(5) Uani 1 1 d . . . . .
H114 H 0.191537 0.423398 0.530806 0.067 Uiso 1 1 calc R U . . .
C115 C 0.2635(8) 0.3855(10) 0.5583(6) 0.064(5) Uani 1 1 d . . . . .
C116 C 0.3197(8) 0.4052(9) 0.5724(6) 0.057(5) Uani 1 1 d . . . . .
H116 H 0.343638 0.373255 0.585877 0.068 Uiso 1 1 calc R U . . .
C117 C 0.3419(8) 0.4682(9) 0.5678(7) 0.062(5) Uani 1 1 d . . . . .
C118 C 0.2416(9) 0.3176(10) 0.5687(8) 0.072(5) Uani 1 1 d . . . . .
C119 C 0.1814(9) 0.3000(10) 0.5462(9) 0.098(7) Uani 1 1 d . . . . .
H11H H 0.168793 0.255313 0.553949 0.147 Uiso 1 1 calc R U . . .
H11J H 0.150684 0.331989 0.554054 0.147 Uiso 1 1 calc R U . . .
H11K H 0.187536 0.301951 0.516834 0.147 Uiso 1 1 calc R U . . .
C120 C 0.2853(10) 0.2630(10) 0.5568(8) 0.095(8) Uani 1 1 d . . . . .
H12A H 0.268789 0.219743 0.564349 0.143 Uiso 1 1 calc R U . . .
H12B H 0.292138 0.264287 0.527488 0.143 Uiso 1 1 calc R U . . .
H12C H 0.323046 0.269798 0.571076 0.143 Uiso 1 1 calc R U . . .
C121 C 0.2314(10) 0.3114(11) 0.6134(8) 0.093(7) Uani 1 1 d . . . . .
H12D H 0.217096 0.266720 0.619631 0.140 Uiso 1 1 calc R U . . .
H12E H 0.268716 0.319560 0.627873 0.140 Uiso 1 1 calc R U . . .
H12F H 0.201631 0.344017 0.621994 0.140 Uiso 1 1 calc R U . . .
C122 C 0.4034(8) 0.4878(9) 0.5792(7) 0.060(5) Uani 1 1 d . . . . .
H12G H 0.421497 0.513155 0.556684 0.073 Uiso 1 1 calc R U . . .
H12H H 0.427585 0.447497 0.583658 0.073 Uiso 1 1 calc R U . . .
C123 C 0.4152(8) 0.5979(10) 0.6175(7) 0.061(5) Uani 1 1 d . . . . .
C124 C 0.4038(7) 0.5298(9) 0.6175(7) 0.057(4) Uani 1 1 d . . . . .
C125 C 0.3921(8) 0.4984(9) 0.6554(7) 0.063(5) Uani 1 1 d . . . . .
H125 H 0.383408 0.452371 0.655575 0.075 Uiso 1 1 calc R U . . .
C126 C 0.3927(8) 0.5323(10) 0.6924(7) 0.067(5) Uani 1 1 d . . . . .
C127 C 0.4018(8) 0.5979(10) 0.6899(7) 0.065(5) Uani 1 1 d . . . . .
H127 H 0.400927 0.622622 0.714365 0.078 Uiso 1 1 calc R U . . .
C128 C 0.4126(7) 0.6333(10) 0.6529(7) 0.062(5) Uani 1 1 d . . . . .
C129 C 0.3838(10) 0.4952(12) 0.7307(8) 0.090(3) Uiso 1 1 d . U . . .
C130 C 0.3308(12) 0.4461(14) 0.7290(10) 0.128(2) Uiso 1 1 d . U . . .
H13A H 0.294394 0.470186 0.721991 0.192 Uiso 1 1 calc R U . . .
H13B H 0.338556 0.412126 0.708428 0.192 Uiso 1 1 calc R U . . .
H13C H 0.325861 0.424894 0.755549 0.192 Uiso 1 1 calc R U . . .
C131 C 0.4361(12) 0.4568(14) 0.7411(10) 0.128(2) Uiso 1 1 d . U . . .
H13D H 0.429015 0.432876 0.766538 0.192 Uiso 1 1 calc R U . . .
H13E H 0.444642 0.425090 0.719421 0.192 Uiso 1 1 calc R U . . .
H13F H 0.470131 0.486684 0.744554 0.192 Uiso 1 1 calc R U . . .
C132 C 0.3697(13) 0.5412(15) 0.7666(9) 0.128(2) Uiso 1 1 d . U . . .
H13G H 0.334403 0.567687 0.760222 0.192 Uiso 1 1 calc R U . . .
H13H H 0.362137 0.514517 0.790855 0.192 Uiso 1 1 calc R U . . .
H13I H 0.403524 0.570668 0.771456 0.192 Uiso 1 1 calc R U . . .
C133 C 0.4164(8) 0.7102(9) 0.6550(7) 0.066(5) Uani 1 1 d . . . . .
H13J H 0.438467 0.723256 0.679737 0.079 Uiso 1 1 calc R U . . .
H13K H 0.438527 0.726897 0.631202 0.079 Uiso 1 1 calc R U . . .
C134 C 0.3233(8) 0.7507(9) 0.6207(7) 0.054(4) Uani 1 1 d . . . . .
C135 C 0.3565(8) 0.7405(9) 0.6559(7) 0.061(5) Uani 1 1 d . . . . .
C136 C 0.3274(8) 0.7546(9) 0.6929(7) 0.065(5) Uani 1 1 d . . . . .
H136 H 0.348146 0.746307 0.717444 0.078 Uiso 1 1 calc R U . . .
C137 C 0.2713(9) 0.7795(11) 0.6951(7) 0.072(6) Uani 1 1 d . . . . .
C138 C 0.2383(9) 0.7872(9) 0.6597(7) 0.066(5) Uani 1 1 d . . . . .
H138 H 0.198203 0.801760 0.661005 0.079 Uiso 1 1 calc R U . . .
C139 C 0.2640(7) 0.7735(8) 0.6234(6) 0.049(4) Uani 1 1 d . . . . .
C140 C 0.2460(10) 0.7994(12) 0.7346(8) 0.090(3) Uiso 1 1 d . U . . .
C141 C 0.1791(12) 0.8140(14) 0.7364(10) 0.128(2) Uiso 1 1 d . U . . .
H14A H 0.168152 0.826522 0.764172 0.192 Uiso 1 1 calc R U . . .
H14B H 0.169581 0.850418 0.717894 0.192 Uiso 1 1 calc R U . . .
H14C H 0.156845 0.774337 0.728447 0.192 Uiso 1 1 calc R U . . .
C142 C 0.2604(13) 0.7525(14) 0.7704(10) 0.128(2) Uiso 1 1 d . U . . .
H14D H 0.241862 0.769514 0.795232 0.192 Uiso 1 1 calc R U . . .
H14E H 0.244865 0.708117 0.764582 0.192 Uiso 1 1 calc R U . . .
H14F H 0.303529 0.750075 0.774201 0.192 Uiso 1 1 calc R U . . .
C143 C 0.2816(12) 0.8641(14) 0.7495(10) 0.128(2) Uiso 1 1 d . U . . .
H14G H 0.265883 0.878666 0.775711 0.192 Uiso 1 1 calc R U . . .
H14H H 0.323894 0.853376 0.752299 0.192 Uiso 1 1 calc R U . . .
H14I H 0.276775 0.899610 0.729485 0.192 Uiso 1 1 calc R U . . .
C144 C 0.2275(7) 0.7778(8) 0.5835(7) 0.057(4) Uani 1 1 d . . . . .
H14J H 0.197435 0.813360 0.585887 0.068 Uiso 1 1 calc R U . . .
H14K H 0.254296 0.788993 0.560693 0.068 Uiso 1 1 calc R U . . .
N1 N 0.1891(6) 0.7872(7) 0.4864(5) 0.060(4) Uani 1 1 d . . . . .
C151 C 0.1432(17) 0.7787(19) 0.5016(12) 0.150(12) Uiso 1 1 d . . . . .
C152 C 0.0823(9) 0.7688(11) 0.5175(7) 0.074(6) Uiso 1 1 d . . . . .
H15A H 0.078082 0.792417 0.543344 0.112 Uiso 1 1 calc R U . . .
H15B H 0.075267 0.721406 0.521831 0.112 Uiso 1 1 calc R U . . .
H15C H 0.053375 0.786021 0.497993 0.112 Uiso 1 1 calc R U . . .
N2 N 0.2266(6) 0.6853(8) 0.4328(6) 0.066(4) Uani 1 1 d . . . . .
C153 C 0.2104(10) 0.6613(12) 0.4033(8) 0.083(7) Uiso 1 1 d . . . . .
C154 C 0.1954(13) 0.6332(15) 0.3626(9) 0.126(10) Uiso 1 1 d . . . . .
H15D H 0.179797 0.668419 0.345124 0.189 Uiso 1 1 calc R U . . .
H15E H 0.165357 0.598427 0.365695 0.189 Uiso 1 1 calc R U . . .
H15F H 0.231246 0.614339 0.350268 0.189 Uiso 1 1 calc R U . . .
N3 N 0.2572(6) 0.8185(8) 0.4161(5) 0.058(4) Uani 1 1 d . . . . .
C155 C 0.2475(18) 0.855(2) 0.3948(14) 0.063(12) Uiso 0.5 1 d . . P . .
C156 C 0.2411(19) 0.916(2) 0.3637(14) 0.083(14) Uiso 0.5 1 d . . P . .
H15G H 0.220498 0.952420 0.376947 0.125 Uiso 0.5 1 calc R U P . .
H15H H 0.218164 0.901116 0.339968 0.125 Uiso 0.5 1 calc R U P . .
H15I H 0.280620 0.930065 0.354939 0.125 Uiso 0.5 1 calc R U P . .
N4 N 0.5703(11) 0.6860(13) 0.6354(9) 0.041(7) Uiso 0.5 1 d . . P . .
C157 C 0.5676(12) 0.6483(15) 0.6604(10) 0.032(8) Uiso 0.5 1 d . . P . .
C158 C 0.5692(14) 0.6010(17) 0.6954(11) 0.048(9) Uiso 0.5 1 d . . P . .
H15J H 0.597471 0.565316 0.689558 0.072 Uiso 0.5 1 calc R U P . .
H15K H 0.529547 0.582173 0.699531 0.072 Uiso 0.5 1 calc R U P . .
H15L H 0.581654 0.624631 0.719910 0.072 Uiso 0.5 1 calc R U P . .
N5 N 0.4660(14) 0.1466(16) 0.5194(10) 0.166(11) Uiso 1 1 d . . . . .
C601 C 0.4357(12) 0.1020(15) 0.5268(9) 0.112(9) Uiso 1 1 d . . . . .
C602 C 0.3997(10) 0.0462(12) 0.5339(8) 0.099(8) Uiso 1 1 d . . . . .
H60D H 0.358333 0.057001 0.527421 0.149 Uiso 1 1 calc R U . . .
H60E H 0.402647 0.033486 0.562549 0.149 Uiso 1 1 calc R U . . .
H60F H 0.413055 0.009412 0.516845 0.149 Uiso 1 1 calc R U . . .
N6 N 0.1955(9) 0.4813(11) 0.6675(7) 0.107(7) Uiso 1 1 d . . . . .
C603 C 0.2219(10) 0.5269(12) 0.6571(8) 0.088(7) Uiso 1 1 d . . . . .
C604 C 0.2517(10) 0.5850(10) 0.6442(8) 0.084(7) Uiso 1 1 d . . . . .
H60G H 0.222485 0.620044 0.638977 0.126 Uiso 1 1 calc R U . . .
H60H H 0.273974 0.575725 0.619366 0.126 Uiso 1 1 calc R U . . .
H60I H 0.279130 0.599620 0.665520 0.126 Uiso 1 1 calc R U . . .
N7 N 0.5557(11) 0.4899(14) 0.3639(8) 0.140(9) Uiso 1 1 d . . . . .
C605 C 0.5337(13) 0.5405(16) 0.3697(9) 0.118(9) Uiso 1 1 d . . . . .
C606 C 0.5079(10) 0.6017(12) 0.3784(8) 0.097(8) Uiso 1 1 d . . . . .
H60J H 0.464606 0.598154 0.376153 0.145 Uiso 1 1 calc R U . . .
H60K H 0.522455 0.634933 0.359133 0.145 Uiso 1 1 calc R U . . .
H60L H 0.518515 0.615099 0.406057 0.145 Uiso 1 1 calc R U . . .
O1 O 0.3267(5) 0.8963(6) 0.5712(4) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.3024(5) 0.8527(6) 0.4947(4) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.4351(4) 0.8386(6) 0.4984(4) 0.051(3) Uani 1 1 d . . . . .
O4 O 0.4400(5) 0.8428(5) 0.5848(4) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.3492(5) 0.7180(6) 0.4334(4) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.4613(5) 0.7697(6) 0.4169(4) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.5227(5) 0.7381(6) 0.4885(4) 0.059(3) Uani 1 1 d . . . . .
O8 O 0.4242(5) 0.6479(6) 0.4946(4) 0.055(3) Uani 1 1 d . . . . .
O9 O 0.2644(5) 0.6876(5) 0.5200(4) 0.056(3) Uani 1 1 d . . . . .
O10 O 0.3247(5) 0.5779(6) 0.5464(5) 0.069(4) Uani 1 1 d . . . . .
O11 O 0.4280(5) 0.6311(6) 0.5813(4) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.3489(5) 0.7420(6) 0.5818(4) 0.058(3) Uani 1 1 d . . . . .
O13 O 0.3603(5) 0.7479(5) 0.5073(4) 0.052(3) Uani 1 1 d . . . . .
Sc1 Sc 0.36879(14) 0.82968(16) 0.54269(13) 0.0561(10) Uani 1 1 d . . . . .
Sc2 Sc 0.28235(14) 0.75648(17) 0.47178(13) 0.0568(11) Uani 1 1 d . . . . .
Sc3 Sc 0.43146(14) 0.74219(17) 0.46820(13) 0.0551(10) Uani 1 1 d . . . . .
Sc4 Sc 0.35491(14) 0.66491(16) 0.54052(13) 0.0557(10) Uani 1 1 d . . . . .
Na1 Na 0.5052(6) 0.7339(6) 0.5696(4) 0.053(3) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
C6 C1 O1 119.3(17) . . ?
C6 C1 C2 126.0(19) . . ?
O1 C1 C2 114.7(18) . . ?
C1 C2 C3 115.1(19) . . ?
C1 C2 C44 121.6(18) . . ?
C3 C2 C44 123.2(17) . . ?
C4 C3 C2 121.5(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.2(19) . . ?
C5 C4 C7 120(2) . . ?
C3 C4 C7 122.4(19) . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 115.7(18) . . ?
C1 C6 C11 118.5(18) . . ?
C5 C6 C11 125.8(19) . . ?
C10 C7 C8 109(2) . . ?
C10 C7 C9 110(2) . . ?
C8 C7 C9 108(2) . . ?
C10 C7 C4 111(2) . . ?
C8 C7 C4 109(2) . . ?
C9 C7 C4 111(2) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 115.4(18) . . ?
C13 C11 H11A 108.4 . . ?
C6 C11 H11A 108.4 . . ?
C13 C11 H11B 108.4 . . ?
C6 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O4 C12 C13 122.0(18) . . ?
O4 C12 C17 114.7(17) . . ?
C13 C12 C17 123.1(18) . . ?
C14 C13 C12 118.1(19) . . ?
C14 C13 C11 119.3(19) . . ?
C12 C13 C11 122.6(19) . . ?
C13 C14 C15 124.7(19) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C16 115.4(17) . . ?
C14 C15 C18 119(2) . . ?
C16 C15 C18 125.2(19) . . ?
C17 C16 C15 123.1(18) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C22 119.4(17) . . ?
C16 C17 C12 115.2(18) . . ?
C22 C17 C12 125.4(16) . . ?
C21 C18 C19 110(2) . . ?
C21 C18 C15 110(2) . . ?
C19 C18 C15 109(2) . . ?
C21 C18 C20 106(2) . . ?
C19 C18 C20 114(2) . . ?
C15 C18 C20 108(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 113.1(15) . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C24 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C24 122.1(18) . . ?
C28 C23 O3 118.6(16) . . ?
C24 C23 O3 119.0(17) . . ?
C25 C24 C23 117.9(18) . . ?
C25 C24 C22 120.3(17) . . ?
C23 C24 C22 121.3(17) . . ?
C26 C25 C24 122.0(18) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 117.0(18) . . ?
C25 C26 C29 124.4(19) . . ?
C27 C26 C29 119(2) . . ?
C28 C27 C26 124(2) . . ?
C28 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C27 C28 C23 116.6(18) . . ?
C27 C28 C33 120.3(19) . . ?
C23 C28 C33 122.8(18) . . ?
C30 C29 C31 105(2) . . ?
C30 C29 C26 114(2) . . ?
C31 C29 C26 110(2) . . ?
C30 C29 C32 110(2) . . ?
C31 C29 C32 108(2) . . ?
C26 C29 C32 110(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.9(15) . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33B 109.0 . . ?
C35 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O2 C34 C35 121.3(16) . . ?
O2 C34 C39 121.8(17) . . ?
C35 C34 C39 116.8(17) . . ?
C36 C35 C34 121.0(18) . . ?
C36 C35 C33 116.5(17) . . ?
C34 C35 C33 122.3(17) . . ?
C35 C36 C37 123.5(19) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 115.8(18) . . ?
C36 C37 C40 123.0(19) . . ?
C38 C37 C40 121.2(18) . . ?
C39 C38 C37 122.2(19) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C34 120.6(19) . . ?
C38 C39 C44 116.6(17) . . ?
C34 C39 C44 122.7(17) . . ?
C42 C40 C43 109(2) . . ?
C42 C40 C41 111(2) . . ?
C43 C40 C41 107(2) . . ?
C42 C40 C37 108(2) . . ?
C43 C40 C37 112(2) . . ?
C41 C40 C37 109(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 113.2(15) . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C52 C51 O5 120(2) . . ?
C52 C51 C56 121(2) . . ?
O5 C51 C56 119.4(18) . . ?
C51 C52 C53 120(2) . . ?
C51 C52 C94 122.0(19) . . ?
C53 C52 C94 117.5(18) . . ?
C52 C53 C54 120.8(19) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 116(2) . . ?
C55 C54 C57 125(2) . . ?
C53 C54 C57 118.8(19) . . ?
C54 C55 C56 127(2) . . ?
C54 C55 H55 116.7 . . ?
C56 C55 H55 116.7 . . ?
C51 C56 C55 114.7(18) . . ?
C51 C56 C61 127.3(19) . . ?
C55 C56 C61 117.5(19) . . ?
C60 C57 C59 110(2) . . ?
C60 C57 C54 113(2) . . ?
C59 C57 C54 109.7(19) . . ?
C60 C57 C58 96(2) . . ?
C59 C57 C58 115(2) . . ?
C54 C57 C58 112(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C63 109.7(15) . . ?
C56 C61 H61A 109.7 . . ?
C63 C61 H61A 109.7 . . ?
C56 C61 H61B 109.7 . . ?
C63 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O6 C62 C67 123.1(19) . . ?
O6 C62 C63 116.5(17) . . ?
C67 C62 C63 120(2) . . ?
C64 C63 C62 118.2(19) . . ?
C64 C63 C61 122(2) . . ?
C62 C63 C61 119.2(19) . . ?
C65 C64 C63 118(2) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 123(3) . . ?
C64 C65 C68 116(2) . . ?
C66 C65 C68 120(2) . . ?
C67 C66 C65 116(2) . . ?
C67 C66 H66 122.0 . . ?
C65 C66 H66 122.0 . . ?
C66 C67 C62 123(2) . . ?
C66 C67 C72 123.3(19) . . ?
C62 C67 C72 114.0(19) . . ?
C70 C68 C71 116(2) . . ?
C70 C68 C69 107(2) . . ?
C71 C68 C69 113(2) . . ?
C70 C68 C65 111(2) . . ?
C71 C68 C65 105(2) . . ?
C69 C68 C65 105(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C67 109.5(15) . . ?
C74 C72 H72A 109.8 . . ?
C67 C72 H72A 109.8 . . ?
C74 C72 H72B 109.8 . . ?
C67 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C78 121.1(17) . . ?
C74 C73 O7 120.2(17) . . ?
C78 C73 O7 118.5(17) . . ?
C73 C74 C75 118.2(17) . . ?
C73 C74 C72 122.8(16) . . ?
C75 C74 C72 118.6(17) . . ?
C76 C75 C74 123.4(18) . . ?
C76 C75 H75 118.3 . . ?
C74 C75 H75 118.3 . . ?
C75 C76 C77 115.7(17) . . ?
C75 C76 C79 120.4(19) . . ?
C77 C76 C79 123.9(18) . . ?
C78 C77 C76 123.6(19) . . ?
C78 C77 H77 118.2 . . ?
C76 C77 H77 118.2 . . ?
C77 C78 C73 117.8(19) . . ?
C77 C78 C83 120.0(18) . . ?
C73 C78 C83 121.9(17) . . ?
C76 C79 C82 112.1(18) . . ?
C76 C79 C80 110.1(17) . . ?
C82 C79 C80 108.7(19) . . ?
C76 C79 C81 107.4(17) . . ?
C82 C79 C81 110.1(19) . . ?
C80 C79 C81 108(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C78 113.3(18) . . ?
C85 C83 H83A 108.9 . . ?
C78 C83 H83A 108.9 . . ?
C85 C83 H83B 108.9 . . ?
C78 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C85 C84 O8 118.4(16) . . ?
C85 C84 C89 120.5(17) . . ?
O8 C84 C89 121.0(15) . . ?
C84 C85 C86 118.1(17) . . ?
C84 C85 C83 124.3(17) . . ?
C86 C85 C83 117.4(17) . . ?
C87 C86 C85 121.1(17) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 118.4(18) . . ?
C86 C87 C90 122.7(19) . . ?
C88 C87 C90 118.6(19) . . ?
C89 C88 C87 121.2(19) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C84 120.8(18) . . ?
C88 C89 C94 121.7(18) . . ?
C84 C89 C94 117.2(17) . . ?
C93 C90 C92 112(2) . . ?
C93 C90 C91 110(2) . . ?
C92 C90 C91 109(2) . . ?
C93 C90 C87 109(2) . . ?
C92 C90 C87 109.4(19) . . ?
C91 C90 C87 108(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C52 112.0(15) . . ?
C89 C94 H94A 109.2 . . ?
C52 C94 H94A 109.2 . . ?
C89 C94 H94B 109.2 . . ?
C52 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
O9 C101 C106 121.8(17) . . ?
O9 C101 C102 118.8(15) . . ?
C106 C101 C102 119.2(18) . . ?
C103 C102 C101 120.1(17) . . ?
C103 C102 C144 118.2(17) . . ?
C101 C102 C144 121.7(16) . . ?
C102 C103 C104 121.8(19) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C105 C104 C103 116.7(17) . . ?
C105 C104 C107 122.9(17) . . ?
C103 C104 C107 120.4(18) . . ?
C104 C105 C106 124.0(18) . . ?
C104 C105 H105 118.0 . . ?
C106 C105 H105 118.0 . . ?
C101 C106 C105 117.8(17) . . ?
C101 C106 C111 123.4(16) . . ?
C105 C106 C111 118.7(15) . . ?
C104 C107 C108 112.5(17) . . ?
C104 C107 C110 107.6(17) . . ?
C108 C107 C110 111.9(16) . . ?
C104 C107 C109 109.1(16) . . ?
C108 C107 C109 103.8(19) . . ?
C110 C107 C109 111.9(19) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C106 C111 C113 115.2(16) . . ?
C106 C111 H11F 108.5 . . ?
C113 C111 H11F 108.5 . . ?
C106 C111 H11G 108.5 . . ?
C113 C111 H11G 108.5 . . ?
H11F C111 H11G 107.5 . . ?
O10 C112 C113 119.1(16) . . ?
O10 C112 C117 118.0(16) . . ?
C113 C112 C117 122.7(17) . . ?
C112 C113 C114 116.0(17) . . ?
C112 C113 C111 119.1(16) . . ?
C114 C113 C111 124.8(16) . . ?
C115 C114 C113 124.8(17) . . ?
C115 C114 H114 117.6 . . ?
C113 C114 H114 117.6 . . ?
C114 C115 C116 115.4(17) . . ?
C114 C115 C118 125.6(17) . . ?
C116 C115 C118 118.6(17) . . ?
C117 C116 C115 123.5(17) . . ?
C117 C116 H116 118.3 . . ?
C115 C116 H116 118.3 . . ?
C116 C117 C112 117.4(17) . . ?
C116 C117 C122 123.8(17) . . ?
C112 C117 C122 118.6(16) . . ?
C115 C118 C121 110.7(19) . . ?
C115 C118 C120 113.0(18) . . ?
C121 C118 C120 106.9(19) . . ?
C115 C118 C119 112.3(17) . . ?
C121 C118 C119 108.1(19) . . ?
C120 C118 C119 105.6(18) . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11H C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 C124 111.3(16) . . ?
C117 C122 H12G 109.4 . . ?
C124 C122 H12G 109.4 . . ?
C117 C122 H12H 109.4 . . ?
C124 C122 H12H 109.4 . . ?
H12G C122 H12H 108.0 . . ?
C128 C123 C124 120(2) . . ?
C128 C123 O11 119.1(17) . . ?
C124 C123 O11 121(2) . . ?
C123 C124 C125 118(2) . . ?
C123 C124 C122 123(2) . . ?
C125 C124 C122 118.6(17) . . ?
C126 C125 C124 123.1(18) . . ?
C126 C125 H125 118.5 . . ?
C124 C125 H125 118.5 . . ?
C127 C126 C125 115(2) . . ?
C127 C126 C129 125(2) . . ?
C125 C126 C129 120(2) . . ?
C126 C127 C128 125(2) . . ?
C126 C127 H127 117.6 . . ?
C128 C127 H127 117.6 . . ?
C123 C128 C127 118.1(19) . . ?
C123 C128 C133 124(2) . . ?
C127 C128 C133 117.9(19) . . ?
C131 C129 C126 111(2) . . ?
C131 C129 C132 108(2) . . ?
C126 C129 C132 112(2) . . ?
C131 C129 C130 107(2) . . ?
C126 C129 C130 113(2) . . ?
C132 C129 C130 105(2) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C135 C133 C128 111.4(15) . . ?
C135 C133 H13J 109.4 . . ?
C128 C133 H13J 109.4 . . ?
C135 C133 H13K 109.4 . . ?
C128 C133 H13K 109.4 . . ?
H13J C133 H13K 108.0 . . ?
C135 C134 O12 121.2(16) . . ?
C135 C134 C139 120.1(19) . . ?
O12 C134 C139 118.7(18) . . ?
C134 C135 C136 116.2(17) . . ?
C134 C135 C133 122(2) . . ?
C136 C135 C133 121(2) . . ?
C137 C136 C135 123(2) . . ?
C137 C136 H136 118.3 . . ?
C135 C136 H136 118.3 . . ?
C136 C137 C138 119(2) . . ?
C136 C137 C140 120(2) . . ?
C138 C137 C140 120.1(19) . . ?
C139 C138 C137 119.3(18) . . ?
C139 C138 H138 120.4 . . ?
C137 C138 H138 120.4 . . ?
C138 C139 C134 121.5(19) . . ?
C138 C139 C144 120.8(16) . . ?
C134 C139 C144 117.6(17) . . ?
C137 C140 C141 118(2) . . ?
C137 C140 C142 115(2) . . ?
C141 C140 C142 107(2) . . ?
C137 C140 C143 107(2) . . ?
C141 C140 C143 109(2) . . ?
C142 C140 C143 99(2) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 110.4(15) . . ?
C102 C144 H14J 109.6 . . ?
C139 C144 H14J 109.6 . . ?
C102 C144 H14K 109.6 . . ?
C139 C144 H14K 109.6 . . ?
H14J C144 H14K 108.1 . . ?
C151 N1 Sc2 152(2) . . ?
N1 C151 C152 175(4) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C153 N2 Sc2 155.8(18) . . ?
N2 C153 C154 173(3) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C155 N3 Sc2 168(3) . . ?
N3 C155 C156 172(4) . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C157 N4 Na1 141(2) . . ?
N4 C157 C158 175(3) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
N5 C601 C602 177(4) . . ?
C601 C602 H60D 109.5 . . ?
C601 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
C601 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
N6 C603 C604 177(2) . . ?
C603 C604 H60G 109.5 . . ?
C603 C604 H60H 109.5 . . ?
H60G C604 H60H 109.5 . . ?
C603 C604 H60I 109.5 . . ?
H60G C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
N7 C605 C606 178(4) . . ?
C605 C606 H60J 109.5 . . ?
C605 C606 H60K 109.5 . . ?
H60J C606 H60K 109.5 . . ?
C605 C606 H60L 109.5 . . ?
H60J C606 H60L 109.5 . . ?
H60K C606 H60L 109.5 . . ?
C1 O1 Sc1 174.6(13) . . ?
C34 O2 Sc2 139.0(11) . . ?
C34 O2 Sc1 117.2(10) . . ?
Sc2 O2 Sc1 101.8(5) . . ?
C23 O3 Sc1 131.3(10) . . ?
C23 O3 Sc3 123.7(11) . . ?
Sc1 O3 Sc3 102.3(5) . . ?
C12 O4 Sc1 124.0(11) . . ?
C12 O4 Na1 126.0(11) . . ?
Sc1 O4 Na1 100.8(5) . . ?
C51 O5 Sc2 139.9(10) . . ?
C51 O5 Sc3 117.1(9) . . ?
Sc2 O5 Sc3 101.7(6) . . ?
C62 O6 Sc3 175.0(12) . . ?
C73 O7 Sc3 119.3(11) . . ?
C73 O7 Na1 128.5(11) . . ?
Sc3 O7 Na1 99.8(5) . . ?
C84 O8 Sc3 133.4(10) . . ?
C84 O8 Sc4 121.8(10) . . ?
Sc3 O8 Sc4 101.5(5) . . ?
C101 O9 Sc2 138.1(10) . . ?
C101 O9 Sc4 119.2(11) . . ?
Sc2 O9 Sc4 100.9(5) . . ?
C112 O10 Sc4 175.5(14) . . ?
C123 O11 Sc4 120.6(10) . . ?
C123 O11 Na1 127.9(11) . . ?
Sc4 O11 Na1 98.7(5) . . ?
C134 O12 Sc4 135.6(10) . . ?
C134 O12 Sc1 120.4(10) . . ?
Sc4 O12 Sc1 101.7(6) . . ?
Sc4 O13 Sc1 111.8(6) . . ?
Sc4 O13 Sc3 110.0(5) . . ?
Sc1 O13 Sc3 109.4(5) . . ?
Sc4 O13 Sc2 108.7(5) . . ?
Sc1 O13 Sc2 109.3(5) . . ?
Sc3 O13 Sc2 107.6(6) . . ?
O1 Sc1 O13 144.6(5) . . ?
O1 Sc1 O3 129.8(5) . . ?
O13 Sc1 O3 74.8(5) . . ?
O1 Sc1 O4 88.0(5) . . ?
O13 Sc1 O4 123.0(5) . . ?
O3 Sc1 O4 84.7(4) . . ?
O1 Sc1 O2 82.5(5) . . ?
O13 Sc1 O2 72.4(5) . . ?
O3 Sc1 O2 87.9(5) . . ?
O4 Sc1 O2 160.0(5) . . ?
O1 Sc1 O12 100.1(5) . . ?
O13 Sc1 O12 70.7(5) . . ?
O3 Sc1 O12 127.8(5) . . ?
O4 Sc1 O12 82.7(5) . . ?
O2 Sc1 O12 116.2(4) . . ?
O1 Sc1 Sc3 162.2(5) . . ?
O13 Sc1 Sc3 35.6(3) . . ?
O3 Sc1 Sc3 39.8(3) . . ?
O4 Sc1 Sc3 103.1(3) . . ?
O2 Sc1 Sc3 82.6(3) . . ?
O12 Sc1 Sc3 95.2(3) . . ?
O1 Sc1 Sc4 132.1(4) . . ?
O13 Sc1 Sc4 33.8(4) . . ?
O3 Sc1 Sc4 97.9(3) . . ?
O4 Sc1 Sc4 102.0(3) . . ?
O2 Sc1 Sc4 97.4(3) . . ?
O12 Sc1 Sc4 37.4(3) . . ?
Sc3 Sc1 Sc4 59.81(11) . . ?
O1 Sc1 Sc2 111.4(4) . . ?
O13 Sc1 Sc2 36.2(3) . . ?
O3 Sc1 Sc2 88.0(3) . . ?
O4 Sc1 Sc2 159.2(3) . . ?
O2 Sc1 Sc2 38.1(3) . . ?
O12 Sc1 Sc2 86.4(3) . . ?
Sc3 Sc1 Sc2 60.22(11) . . ?
Sc4 Sc1 Sc2 59.77(11) . . ?
O1 Sc1 Na1 131.3(5) . . ?
O13 Sc1 Na1 78.1(4) . . ?
O3 Sc1 Na1 68.0(4) . . ?
O4 Sc1 Na1 45.0(4) . . ?
O2 Sc1 Na1 146.0(4) . . ?
O12 Sc1 Na1 67.5(4) . . ?
Sc3 Sc1 Na1 63.5(2) . . ?
Sc4 Sc1 Na1 64.3(2) . . ?
Sc2 Sc1 Na1 114.3(2) . . ?
O5 Sc2 O13 73.2(5) . . ?
O5 Sc2 O2 113.3(5) . . ?
O13 Sc2 O2 72.7(4) . . ?
O5 Sc2 O9 109.8(5) . . ?
O13 Sc2 O9 72.1(4) . . ?
O2 Sc2 O9 111.5(5) . . ?
O5 Sc2 N1 153.8(6) . . ?
O13 Sc2 N1 132.9(6) . . ?
O2 Sc2 N1 82.6(5) . . ?
O9 Sc2 N1 81.1(5) . . ?
O5 Sc2 N3 84.1(5) . . ?
O13 Sc2 N3 133.8(5) . . ?
O2 Sc2 N3 80.7(5) . . ?
O9 Sc2 N3 154.0(5) . . ?
N1 Sc2 N3 77.8(5) . . ?
O5 Sc2 N2 79.9(5) . . ?
O13 Sc2 N2 135.3(5) . . ?
O2 Sc2 N2 152.0(5) . . ?
O9 Sc2 N2 84.6(5) . . ?
N1 Sc2 N2 77.4(6) . . ?
N3 Sc2 N2 76.1(6) . . ?
O5 Sc2 Sc4 81.7(4) . . ?
O13 Sc2 Sc4 34.5(3) . . ?
O2 Sc2 Sc4 99.2(4) . . ?
O9 Sc2 Sc4 40.1(3) . . ?
N1 Sc2 Sc4 117.7(4) . . ?
N3 Sc2 Sc4 164.4(4) . . ?
N2 Sc2 Sc4 107.4(4) . . ?
O5 Sc2 Sc3 40.4(4) . . ?
O13 Sc2 Sc3 35.6(3) . . ?
O2 Sc2 Sc3 83.1(3) . . ?
O9 Sc2 Sc3 99.1(3) . . ?
N1 Sc2 Sc3 164.6(4) . . ?
N3 Sc2 Sc3 105.3(4) . . ?
N2 Sc2 Sc3 118.0(4) . . ?
Sc4 Sc2 Sc3 59.40(11) . . ?
O5 Sc2 Sc1 99.5(4) . . ?
O13 Sc2 Sc1 34.5(3) . . ?
O2 Sc2 Sc1 40.1(3) . . ?
O9 Sc2 Sc1 83.1(3) . . ?
N1 Sc2 Sc1 105.7(4) . . ?
N3 Sc2 Sc1 117.2(4) . . ?
N2 Sc2 Sc1 166.7(5) . . ?
Sc4 Sc2 Sc1 59.52(11) . . ?
Sc3 Sc2 Sc1 59.25(10) . . ?
O6 Sc3 O13 144.6(5) . . ?
O6 Sc3 O8 131.4(5) . . ?
O13 Sc3 O8 74.3(5) . . ?
O6 Sc3 O7 87.2(5) . . ?
O13 Sc3 O7 123.2(5) . . ?
O8 Sc3 O7 84.9(5) . . ?
O6 Sc3 O3 97.5(5) . . ?
O13 Sc3 O3 72.2(4) . . ?
O8 Sc3 O3 128.4(5) . . ?
O7 Sc3 O3 81.8(4) . . ?
O6 Sc3 O5 84.3(5) . . ?
O13 Sc3 O5 71.9(5) . . ?
O8 Sc3 O5 87.1(5) . . ?
O7 Sc3 O5 159.9(5) . . ?
O3 Sc3 O5 117.3(4) . . ?
O6 Sc3 Sc4 163.0(4) . . ?
O13 Sc3 Sc4 34.5(3) . . ?
O8 Sc3 Sc4 40.3(3) . . ?
O7 Sc3 Sc4 104.6(4) . . ?
O3 Sc3 Sc4 96.3(3) . . ?
O5 Sc3 Sc4 80.6(4) . . ?
O6 Sc3 Sc1 130.4(4) . . ?
O13 Sc3 Sc1 35.0(3) . . ?
O8 Sc3 Sc1 98.1(4) . . ?
O7 Sc3 Sc1 101.1(4) . . ?
O3 Sc3 Sc1 37.8(3) . . ?
O5 Sc3 Sc1 98.2(3) . . ?
Sc4 Sc3 Sc1 60.15(11) . . ?
O6 Sc3 Sc2 111.0(4) . . ?
O13 Sc3 Sc2 36.8(3) . . ?
O8 Sc3 Sc2 89.2(3) . . ?
O7 Sc3 Sc2 159.8(4) . . ?
O3 Sc3 Sc2 86.8(3) . . ?
O5 Sc3 Sc2 37.9(3) . . ?
Sc4 Sc3 Sc2 59.98(10) . . ?
Sc1 Sc3 Sc2 60.53(11) . . ?
O6 Sc3 Na1 130.6(4) . . ?
O13 Sc3 Na1 77.8(4) . . ?
O8 Sc3 Na1 67.8(4) . . ?
O7 Sc3 Na1 45.5(4) . . ?
O3 Sc3 Na1 67.4(4) . . ?
O5 Sc3 Na1 145.0(4) . . ?
Sc4 Sc3 Na1 64.4(2) . . ?
Sc1 Sc3 Na1 63.5(2) . . ?
Sc2 Sc3 Na1 114.5(2) . . ?
O10 Sc4 O13 148.5(6) . . ?
O10 Sc4 O12 127.3(6) . . ?
O13 Sc4 O12 74.6(5) . . ?
O10 Sc4 O9 83.8(5) . . ?
O13 Sc4 O9 73.3(5) . . ?
O12 Sc4 O9 89.1(5) . . ?
O10 Sc4 O8 100.4(5) . . ?
O13 Sc4 O8 73.2(5) . . ?
O12 Sc4 O8 128.0(5) . . ?
O9 Sc4 O8 118.6(5) . . ?
O10 Sc4 O11 85.3(5) . . ?
O13 Sc4 O11 122.7(5) . . ?
O12 Sc4 O11 83.3(5) . . ?
O9 Sc4 O11 159.0(5) . . ?
O8 Sc4 O11 81.0(5) . . ?
O10 Sc4 Sc3 133.9(5) . . ?
O13 Sc4 Sc3 35.6(3) . . ?
O12 Sc4 Sc3 98.8(4) . . ?
O9 Sc4 Sc3 99.3(4) . . ?
O8 Sc4 Sc3 38.1(3) . . ?
O11 Sc4 Sc3 101.1(3) . . ?
O10 Sc4 Sc1 162.7(4) . . ?
O13 Sc4 Sc1 34.3(4) . . ?
O12 Sc4 Sc1 40.9(4) . . ?
O9 Sc4 Sc1 83.4(3) . . ?
O8 Sc4 Sc1 95.9(3) . . ?
O11 Sc4 Sc1 102.9(3) . . ?
Sc3 Sc4 Sc1 60.04(11) . . ?
O10 Sc4 Sc2 114.0(4) . . ?
O13 Sc4 Sc2 36.8(3) . . ?
O12 Sc4 Sc2 89.9(4) . . ?
O9 Sc4 Sc2 39.1(3) . . ?
O8 Sc4 Sc2 88.0(3) . . ?
O11 Sc4 Sc2 159.4(3) . . ?
Sc3 Sc4 Sc2 60.62(11) . . ?
Sc1 Sc4 Sc2 60.71(11) . . ?
O10 Sc4 Na1 129.5(4) . . ?
O13 Sc4 Na1 77.1(4) . . ?
O12 Sc4 Na1 67.4(4) . . ?
O9 Sc4 Na1 146.3(4) . . ?
O8 Sc4 Na1 66.3(4) . . ?
O11 Sc4 Na1 45.6(4) . . ?
Sc3 Sc4 Na1 63.0(2) . . ?
Sc1 Sc4 Na1 62.9(2) . . ?
Sc2 Sc4 Na1 113.9(2) . . ?
O4 Na1 O7 103.8(6) . . ?
O4 Na1 O11 104.3(5) . . ?
O7 Na1 O11 104.8(6) . . ?
O4 Na1 N4 115.1(8) . . ?
O7 Na1 N4 134.7(8) . . ?
O11 Na1 N4 87.8(7) . . ?
O4 Na1 Sc1 34.2(3) . . ?
O7 Na1 Sc1 82.4(4) . . ?
O11 Na1 Sc1 84.5(4) . . ?
N4 Na1 Sc1 142.7(7) . . ?
O4 Na1 Sc3 83.6(4) . . ?
O7 Na1 Sc3 34.7(3) . . ?
O11 Na1 Sc3 82.9(4) . . ?
N4 Na1 Sc3 160.8(7) . . ?
Sc1 Na1 Sc3 53.1(2) . . ?
O4 Na1 Sc4 82.0(4) . . ?
O7 Na1 Sc4 83.7(4) . . ?
O11 Na1 Sc4 35.7(3) . . ?
N4 Na1 Sc4 122.6(7) . . ?
Sc1 Na1 Sc4 52.77(19) . . ?
Sc3 Na1 Sc4 52.6(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
C1 C6 1.36(3) . ?
C1 O1 1.36(2) . ?
C1 C2 1.39(3) . ?
C2 C3 1.45(3) . ?
C2 C44 1.49(3) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 C7 1.55(3) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.51(3) . ?
C7 C10 1.49(3) . ?
C7 C8 1.49(3) . ?
C7 C9 1.51(3) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.47(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.38(2) . ?
C12 C13 1.38(3) . ?
C12 C17 1.47(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.43(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.44(3) . ?
C15 C18 1.52(3) . ?
C16 C17 1.42(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.46(3) . ?
C18 C21 1.49(3) . ?
C18 C19 1.52(3) . ?
C18 C20 1.52(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.53(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.37(3) . ?
C23 C24 1.42(2) . ?
C23 O3 1.44(2) . ?
C24 C25 1.38(3) . ?
C25 C26 1.37(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(3) . ?
C26 C29 1.51(3) . ?
C27 C28 1.37(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.50(2) . ?
C29 C30 1.50(3) . ?
C29 C31 1.51(4) . ?
C29 C32 1.54(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.39(2) . ?
C34 C35 1.39(2) . ?
C34 C39 1.42(3) . ?
C35 C36 1.37(2) . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(3) . ?
C37 C40 1.55(3) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.52(3) . ?
C40 C42 1.51(4) . ?
C40 C43 1.53(3) . ?
C40 C41 1.54(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 C52 1.39(3) . ?
C51 O5 1.40(2) . ?
C51 C56 1.42(3) . ?
C52 C53 1.40(3) . ?
C52 C94 1.54(3) . ?
C53 C54 1.44(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.32(3) . ?
C54 C57 1.52(3) . ?
C55 C56 1.45(3) . ?
C55 H55 0.9500 . ?
C56 C61 1.51(3) . ?
C57 C60 1.42(3) . ?
C57 C59 1.42(3) . ?
C57 C58 1.54(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O6 1.35(2) . ?
C62 C67 1.35(2) . ?
C62 C63 1.42(3) . ?
C63 C64 1.36(3) . ?
C64 C65 1.34(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.41(4) . ?
C65 C68 1.73(3) . ?
C66 C67 1.31(3) . ?
C66 H66 0.9500 . ?
C67 C72 1.58(3) . ?
C68 C70 1.45(3) . ?
C68 C71 1.48(3) . ?
C68 C69 1.58(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.54(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.37(2) . ?
C73 C78 1.40(3) . ?
C73 O7 1.42(2) . ?
C74 C75 1.40(2) . ?
C75 C76 1.36(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.41(3) . ?
C76 C79 1.53(3) . ?
C77 C78 1.36(2) . ?
C77 H77 0.9500 . ?
C78 C83 1.53(3) . ?
C79 C82 1.53(3) . ?
C79 C80 1.54(3) . ?
C79 C81 1.55(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.47(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.39(2) . ?
C84 O8 1.40(2) . ?
C84 C89 1.41(2) . ?
C85 C86 1.44(2) . ?
C86 C87 1.40(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.41(3) . ?
C87 C90 1.56(3) . ?
C88 C89 1.36(3) . ?
C88 H88 0.9500 . ?
C89 C94 1.50(3) . ?
C90 C93 1.51(4) . ?
C90 C92 1.53(3) . ?
C90 C91 1.56(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 O9 1.38(2) . ?
C101 C106 1.41(2) . ?
C101 C102 1.43(3) . ?
C102 C103 1.39(2) . ?
C102 C144 1.52(2) . ?
C103 C104 1.41(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.39(3) . ?
C104 C107 1.51(3) . ?
C105 C106 1.41(2) . ?
C105 H105 0.9500 . ?
C106 C111 1.50(2) . ?
C107 C108 1.52(3) . ?
C107 C110 1.53(3) . ?
C107 C109 1.56(3) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C113 1.51(2) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.344(19) . ?
C112 C113 1.39(2) . ?
C112 C117 1.40(2) . ?
C113 C114 1.40(2) . ?
C114 C115 1.38(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.41(2) . ?
C115 C118 1.50(3) . ?
C116 C117 1.37(2) . ?
C116 H116 0.9500 . ?
C117 C122 1.49(2) . ?
C118 C121 1.50(3) . ?
C118 C120 1.53(3) . ?
C118 C119 1.58(3) . ?
C119 H11H 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C124 1.52(3) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.37(3) . ?
C123 C124 1.40(3) . ?
C123 O11 1.40(2) . ?
C124 C125 1.43(3) . ?
C125 C126 1.40(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.34(3) . ?
C126 C129 1.48(3) . ?
C127 C128 1.44(3) . ?
C127 H127 0.9500 . ?
C128 C133 1.55(3) . ?
C129 C131 1.45(3) . ?
C129 C132 1.54(3) . ?
C129 C130 1.55(3) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.48(2) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C135 1.39(3) . ?
C134 O12 1.42(2) . ?
C134 C139 1.42(2) . ?
C135 C136 1.41(3) . ?
C136 C137 1.36(3) . ?
C136 H136 0.9500 . ?
C137 C138 1.39(3) . ?
C137 C140 1.48(3) . ?
C138 C139 1.36(3) . ?
C138 H138 0.9500 . ?
C139 C144 1.55(3) . ?
C140 C141 1.54(3) . ?
C140 C142 1.55(4) . ?
C140 C143 1.61(3) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
N1 C151 1.16(4) . ?
N1 Sc2 2.240(15) . ?
C151 C152 1.48(4) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
N2 C153 1.15(3) . ?
N2 Sc2 2.299(17) . ?
C153 C154 1.50(4) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
N3 C155 1.04(4) . ?
N3 Sc2 2.293(17) . ?
C155 C156 1.60(6) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
N4 C157 1.12(3) . ?
N4 Na1 2.79(3) . ?
C157 C158 1.50(5) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
N5 C601 1.16(3) . ?
C601 C602 1.41(3) . ?
C602 H60D 0.9800 . ?
C602 H60E 0.9800 . ?
C602 H60F 0.9800 . ?
N6 C603 1.15(3) . ?
C603 C604 1.42(3) . ?
C604 H60G 0.9800 . ?
C604 H60H 0.9800 . ?
C604 H60I 0.9800 . ?
N7 C605 1.15(3) . ?
C605 C606 1.40(3) . ?
C606 H60J 0.9800 . ?
C606 H60K 0.9800 . ?
C606 H60L 0.9800 . ?
O1 Sc1 1.893(13) . ?
O2 Sc2 2.131(12) . ?
O2 Sc1 2.225(13) . ?
O3 Sc1 2.096(12) . ?
O3 Sc3 2.187(12) . ?
O4 Sc1 2.138(13) . ?
O4 Na1 2.690(17) . ?
O5 Sc2 2.114(13) . ?
O5 Sc3 2.232(12) . ?
O6 Sc3 1.903(14) . ?
O7 Sc3 2.161(12) . ?
O7 Na1 2.70(2) . ?
O8 Sc3 2.098(12) . ?
O8 Sc4 2.200(12) . ?
O9 Sc2 2.150(13) . ?
O9 Sc4 2.194(11) . ?
O10 Sc4 1.894(12) . ?
O11 Sc4 2.231(12) . ?
O11 Na1 2.734(17) . ?
O12 Sc4 2.073(13) . ?
O12 Sc1 2.235(13) . ?
O13 Sc4 2.004(12) . ?
O13 Sc1 2.030(12) . ?
O13 Sc3 2.060(12) . ?
O13 Sc2 2.116(12) . ?
Sc1 Sc3 3.337(5) . ?
Sc1 Sc4 3.341(5) . ?
Sc1 Sc2 3.381(5) . ?
Sc1 Na1 3.736(13) . ?
Sc2 Sc4 3.349(5) . ?
Sc2 Sc3 3.371(5) . ?
Sc3 Sc4 3.330(5) . ?
Sc3 Na1 3.736(15) . ?
Sc4 Na1 3.782(14) . ?
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
C6 C1 C2 C3 3(3) . . . . ?
O1 C1 C2 C3 -177.8(15) . . . . ?
C6 C1 C2 C44 -173.1(18) . . . . ?
O1 C1 C2 C44 7(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C44 C2 C3 C4 173.7(19) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C7 176.7(19) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C7 C4 C5 C6 -176.4(18) . . . . ?
O1 C1 C6 C5 178.1(15) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
O1 C1 C6 C11 -3(3) . . . . ?
C2 C1 C6 C11 176.8(18) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C4 C5 C6 C11 -177.8(19) . . . . ?
C5 C4 C7 C10 175(2) . . . . ?
C3 C4 C7 C10 -1(3) . . . . ?
C5 C4 C7 C8 -66(3) . . . . ?
C3 C4 C7 C8 119(2) . . . . ?
C5 C4 C7 C9 53(3) . . . . ?
C3 C4 C7 C9 -122(2) . . . . ?
C1 C6 C11 C13 76(2) . . . . ?
C5 C6 C11 C13 -105(2) . . . . ?
O4 C12 C13 C14 178.5(17) . . . . ?
C17 C12 C13 C14 -7(3) . . . . ?
O4 C12 C13 C11 -1(3) . . . . ?
C17 C12 C13 C11 173.5(19) . . . . ?
C6 C11 C13 C14 74(2) . . . . ?
C6 C11 C13 C12 -106(2) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C11 C13 C14 C15 -178.6(19) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C13 C14 C15 C18 -176(2) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C18 C15 C16 C17 177(2) . . . . ?
C15 C16 C17 C22 174.9(19) . . . . ?
C15 C16 C17 C12 -4(3) . . . . ?
O4 C12 C17 C16 -177.1(16) . . . . ?
C13 C12 C17 C16 8(3) . . . . ?
O4 C12 C17 C22 4(3) . . . . ?
C13 C12 C17 C22 -171.0(19) . . . . ?
C14 C15 C18 C21 -178(2) . . . . ?
C16 C15 C18 C21 4(3) . . . . ?
C14 C15 C18 C19 -58(3) . . . . ?
C16 C15 C18 C19 125(2) . . . . ?
C14 C15 C18 C20 67(3) . . . . ?
C16 C15 C18 C20 -111(3) . . . . ?
C16 C17 C22 C24 -83(2) . . . . ?
C12 C17 C22 C24 96(2) . . . . ?
C28 C23 C24 C25 1(3) . . . . ?
O3 C23 C24 C25 175.3(16) . . . . ?
C28 C23 C24 C22 173.2(17) . . . . ?
O3 C23 C24 C22 -12(3) . . . . ?
C17 C22 C24 C25 89(2) . . . . ?
C17 C22 C24 C23 -83(2) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C22 C24 C25 C26 -177.2(18) . . . . ?
C24 C25 C26 C27 7(3) . . . . ?
C24 C25 C26 C29 -177(2) . . . . ?
C25 C26 C27 C28 -6(3) . . . . ?
C29 C26 C27 C28 178(2) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C26 C27 C28 C33 176.1(19) . . . . ?
C24 C23 C28 C27 0(3) . . . . ?
O3 C23 C28 C27 -174.0(17) . . . . ?
C24 C23 C28 C33 -173.5(17) . . . . ?
O3 C23 C28 C33 12(3) . . . . ?
C25 C26 C29 C30 -126(2) . . . . ?
C27 C26 C29 C30 50(3) . . . . ?
C25 C26 C29 C31 116(3) . . . . ?
C27 C26 C29 C31 -67(3) . . . . ?
C25 C26 C29 C32 -2(3) . . . . ?
C27 C26 C29 C32 174(2) . . . . ?
C27 C28 C33 C35 -90(2) . . . . ?
C23 C28 C33 C35 84(2) . . . . ?
O2 C34 C35 C36 176.5(16) . . . . ?
C39 C34 C35 C36 -2(3) . . . . ?
O2 C34 C35 C33 -9(3) . . . . ?
C39 C34 C35 C33 172.4(16) . . . . ?
C28 C33 C35 C36 78(2) . . . . ?
C28 C33 C35 C34 -97(2) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C33 C35 C36 C37 -173.7(18) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C35 C36 C37 C40 -178.0(19) . . . . ?
C36 C37 C38 C39 -3(3) . . . . ?
C40 C37 C38 C39 176.6(19) . . . . ?
C37 C38 C39 C34 2(3) . . . . ?
C37 C38 C39 C44 177.5(17) . . . . ?
O2 C34 C39 C38 -177.9(16) . . . . ?
C35 C34 C39 C38 1(3) . . . . ?
O2 C34 C39 C44 7(3) . . . . ?
C35 C34 C39 C44 -174.8(17) . . . . ?
C36 C37 C40 C42 62(3) . . . . ?
C38 C37 C40 C42 -117(2) . . . . ?
C36 C37 C40 C43 -177(2) . . . . ?
C38 C37 C40 C43 4(3) . . . . ?
C36 C37 C40 C41 -58(3) . . . . ?
C38 C37 C40 C41 122(2) . . . . ?
C1 C2 C44 C39 -73(2) . . . . ?
C3 C2 C44 C39 111(2) . . . . ?
C38 C39 C44 C2 -75(2) . . . . ?
C34 C39 C44 C2 101(2) . . . . ?
O5 C51 C52 C53 176.5(15) . . . . ?
C56 C51 C52 C53 -2(3) . . . . ?
O5 C51 C52 C94 -7(2) . . . . ?
C56 C51 C52 C94 174.6(16) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C94 C52 C53 C54 -175.6(16) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C52 C53 C54 C57 -179.9(16) . . . . ?
C53 C54 C55 C56 -6(3) . . . . ?
C57 C54 C55 C56 177.1(17) . . . . ?
C52 C51 C56 C55 -1(2) . . . . ?
O5 C51 C56 C55 -179.0(14) . . . . ?
C52 C51 C56 C61 -172.4(16) . . . . ?
O5 C51 C56 C61 9(3) . . . . ?
C54 C55 C56 C51 5(3) . . . . ?
C54 C55 C56 C61 177.3(18) . . . . ?
C55 C54 C57 C60 30(3) . . . . ?
C53 C54 C57 C60 -148(2) . . . . ?
C55 C54 C57 C59 -93(3) . . . . ?
C53 C54 C57 C59 89(2) . . . . ?
C55 C54 C57 C58 137(2) . . . . ?
C53 C54 C57 C58 -40(2) . . . . ?
C51 C56 C61 C63 98(2) . . . . ?
C55 C56 C61 C63 -74(2) . . . . ?
O6 C62 C63 C64 -171(2) . . . . ?
C67 C62 C63 C64 1(3) . . . . ?
O6 C62 C63 C61 16(3) . . . . ?
C67 C62 C63 C61 -172.4(17) . . . . ?
C56 C61 C63 C64 106(3) . . . . ?
C56 C61 C63 C62 -80(2) . . . . ?
C62 C63 C64 C65 6(4) . . . . ?
C61 C63 C64 C65 179(2) . . . . ?
C63 C64 C65 C66 -16(4) . . . . ?
C63 C64 C65 C68 173(2) . . . . ?
C64 C65 C66 C67 19(4) . . . . ?
C68 C65 C66 C67 -171(2) . . . . ?
C65 C66 C67 C62 -11(4) . . . . ?
C65 C66 C67 C72 171(2) . . . . ?
O6 C62 C67 C66 173(2) . . . . ?
C63 C62 C67 C66 2(3) . . . . ?
O6 C62 C67 C72 -8(3) . . . . ?
C63 C62 C67 C72 -179.8(17) . . . . ?
C64 C65 C68 C70 -22(3) . . . . ?
C66 C65 C68 C70 166(3) . . . . ?
C64 C65 C68 C71 103(3) . . . . ?
C66 C65 C68 C71 -68(3) . . . . ?
C64 C65 C68 C69 -137(3) . . . . ?
C66 C65 C68 C69 51(3) . . . . ?
C66 C67 C72 C74 -100(3) . . . . ?
C62 C67 C72 C74 82(2) . . . . ?
C78 C73 C74 C75 3(3) . . . . ?
O7 C73 C74 C75 177.0(16) . . . . ?
C78 C73 C74 C72 176.6(17) . . . . ?
O7 C73 C74 C72 -10(3) . . . . ?
C67 C72 C74 C73 -104(2) . . . . ?
C67 C72 C74 C75 70(2) . . . . ?
C73 C74 C75 C76 -3(3) . . . . ?
C72 C74 C75 C76 -176.4(17) . . . . ?
C74 C75 C76 C77 2(3) . . . . ?
C74 C75 C76 C79 -178.8(18) . . . . ?
C75 C76 C77 C78 -3(3) . . . . ?
C79 C76 C77 C78 178.5(18) . . . . ?
C76 C77 C78 C73 3(3) . . . . ?
C76 C77 C78 C83 176.6(17) . . . . ?
C74 C73 C78 C77 -4(3) . . . . ?
O7 C73 C78 C77 -177.4(16) . . . . ?
C74 C73 C78 C83 -176.8(17) . . . . ?
O7 C73 C78 C83 9(3) . . . . ?
C75 C76 C79 C82 -171.4(19) . . . . ?
C77 C76 C79 C82 7(3) . . . . ?
C75 C76 C79 C80 -50(3) . . . . ?
C77 C76 C79 C80 129(2) . . . . ?
C75 C76 C79 C81 68(3) . . . . ?
C77 C76 C79 C81 -114(2) . . . . ?
C77 C78 C83 C85 -80(2) . . . . ?
C73 C78 C83 C85 93(2) . . . . ?
O8 C84 C85 C86 174.1(16) . . . . ?
C89 C84 C85 C86 -1(3) . . . . ?
O8 C84 C85 C83 -11(3) . . . . ?
C89 C84 C85 C83 173.7(19) . . . . ?
C78 C83 C85 C84 -84(2) . . . . ?
C78 C83 C85 C86 91(2) . . . . ?
C84 C85 C86 C87 2(3) . . . . ?
C83 C85 C86 C87 -173(2) . . . . ?
C85 C86 C87 C88 -2(3) . . . . ?
C85 C86 C87 C90 -176(2) . . . . ?
C86 C87 C88 C89 2(3) . . . . ?
C90 C87 C88 C89 175(2) . . . . ?
C87 C88 C89 C84 -1(3) . . . . ?
C87 C88 C89 C94 171.6(19) . . . . ?
C85 C84 C89 C88 1(3) . . . . ?
O8 C84 C89 C88 -174.4(17) . . . . ?
C85 C84 C89 C94 -172.1(18) . . . . ?
O8 C84 C89 C94 13(3) . . . . ?
C86 C87 C90 C93 100(3) . . . . ?
C88 C87 C90 C93 -74(3) . . . . ?
C86 C87 C90 C92 -22(3) . . . . ?
C88 C87 C90 C92 164(2) . . . . ?
C86 C87 C90 C91 -141(2) . . . . ?
C88 C87 C90 C91 46(3) . . . . ?
C88 C89 C94 C52 -87(2) . . . . ?
C84 C89 C94 C52 86(2) . . . . ?
C51 C52 C94 C89 -103(2) . . . . ?
C53 C52 C94 C89 74(2) . . . . ?
O9 C101 C102 C103 178.2(17) . . . . ?
C106 C101 C102 C103 -7(3) . . . . ?
O9 C101 C102 C144 -2(3) . . . . ?
C106 C101 C102 C144 173.0(16) . . . . ?
C101 C102 C103 C104 4(3) . . . . ?
C144 C102 C103 C104 -176.5(17) . . . . ?
C102 C103 C104 C105 2(3) . . . . ?
C102 C103 C104 C107 -179.3(19) . . . . ?
C103 C104 C105 C106 -4(3) . . . . ?
C107 C104 C105 C106 177.3(18) . . . . ?
O9 C101 C106 C105 179.6(16) . . . . ?
C102 C101 C106 C105 5(3) . . . . ?
O9 C101 C106 C111 3(3) . . . . ?
C102 C101 C106 C111 -171.3(17) . . . . ?
C104 C105 C106 C101 0(3) . . . . ?
C104 C105 C106 C111 176.9(17) . . . . ?
C105 C104 C107 C108 16(3) . . . . ?
C103 C104 C107 C108 -163.3(19) . . . . ?
C105 C104 C107 C110 -108(2) . . . . ?
C103 C104 C107 C110 73(2) . . . . ?
C105 C104 C107 C109 130(2) . . . . ?
C103 C104 C107 C109 -49(3) . . . . ?
C101 C106 C111 C113 102(2) . . . . ?
C105 C106 C111 C113 -75(2) . . . . ?
O10 C112 C113 C114 -172.4(18) . . . . ?
C117 C112 C113 C114 3(3) . . . . ?
O10 C112 C113 C111 3(3) . . . . ?
C117 C112 C113 C111 179.0(18) . . . . ?
C106 C111 C113 C112 -69(2) . . . . ?
C106 C111 C113 C114 106(2) . . . . ?
C112 C113 C114 C115 -4(3) . . . . ?
C111 C113 C114 C115 -179.6(19) . . . . ?
C113 C114 C115 C116 3(3) . . . . ?
C113 C114 C115 C118 175(2) . . . . ?
C114 C115 C116 C117 -1(3) . . . . ?
C118 C115 C116 C117 -174(2) . . . . ?
C115 C116 C117 C112 0(3) . . . . ?
C115 C116 C117 C122 -174(2) . . . . ?
O10 C112 C117 C116 174.3(18) . . . . ?
C113 C112 C117 C116 -2(3) . . . . ?
O10 C112 C117 C122 -11(3) . . . . ?
C113 C112 C117 C122 173.1(19) . . . . ?
C114 C115 C118 C121 -106(2) . . . . ?
C116 C115 C118 C121 66(2) . . . . ?
C114 C115 C118 C120 134(2) . . . . ?
C116 C115 C118 C120 -54(3) . . . . ?
C114 C115 C118 C119 15(3) . . . . ?
C116 C115 C118 C119 -173(2) . . . . ?
C116 C117 C122 C124 -107(2) . . . . ?
C112 C117 C122 C124 79(2) . . . . ?
C128 C123 C124 C125 -3(3) . . . . ?
O11 C123 C124 C125 178.9(15) . . . . ?
C128 C123 C124 C122 177.4(16) . . . . ?
O11 C123 C124 C122 -1(3) . . . . ?
C117 C122 C124 C123 -107(2) . . . . ?
C117 C122 C124 C125 73(2) . . . . ?
C123 C124 C125 C126 -1(3) . . . . ?
C122 C124 C125 C126 178.5(17) . . . . ?
C124 C125 C126 C127 4(3) . . . . ?
C124 C125 C126 C129 -176.2(18) . . . . ?
C125 C126 C127 C128 -2(3) . . . . ?
C129 C126 C127 C128 177.5(18) . . . . ?
C124 C123 C128 C127 4(3) . . . . ?
O11 C123 C128 C127 -177.6(15) . . . . ?
C124 C123 C128 C133 -171.6(15) . . . . ?
O11 C123 C128 C133 7(3) . . . . ?
C126 C127 C128 C123 -1(3) . . . . ?
C126 C127 C128 C133 174.5(17) . . . . ?
C127 C126 C129 C131 -106(3) . . . . ?
C125 C126 C129 C131 74(3) . . . . ?
C127 C126 C129 C132 15(3) . . . . ?
C125 C126 C129 C132 -165.1(19) . . . . ?
C127 C126 C129 C130 133(2) . . . . ?
C125 C126 C129 C130 -47(3) . . . . ?
C123 C128 C133 C135 95(2) . . . . ?
C127 C128 C133 C135 -81(2) . . . . ?
O12 C134 C135 C136 176.2(15) . . . . ?
C139 C134 C135 C136 0(3) . . . . ?
O12 C134 C135 C133 -10(3) . . . . ?
C139 C134 C135 C133 173.5(16) . . . . ?
C128 C133 C135 C134 -82(2) . . . . ?
C128 C133 C135 C136 92(2) . . . . ?
C134 C135 C136 C137 -3(3) . . . . ?
C133 C135 C136 C137 -176.7(19) . . . . ?
C135 C136 C137 C138 5(3) . . . . ?
C135 C136 C137 C140 -174(2) . . . . ?
C136 C137 C138 C139 -4(3) . . . . ?
C140 C137 C138 C139 174.8(19) . . . . ?
C137 C138 C139 C134 1(3) . . . . ?
C137 C138 C139 C144 176.6(17) . . . . ?
C135 C134 C139 C138 1(3) . . . . ?
O12 C134 C139 C138 -175.5(16) . . . . ?
C135 C134 C139 C144 -174.5(16) . . . . ?
O12 C134 C139 C144 9(2) . . . . ?
C136 C137 C140 C141 -168(2) . . . . ?
C138 C137 C140 C141 13(3) . . . . ?
C136 C137 C140 C142 -40(3) . . . . ?
C138 C137 C140 C142 141(2) . . . . ?
C136 C137 C140 C143 69(3) . . . . ?
C138 C137 C140 C143 -110(2) . . . . ?
C103 C102 C144 C139 74(2) . . . . ?
C101 C102 C144 C139 -107(2) . . . . ?
C138 C139 C144 C102 -88(2) . . . . ?
C134 C139 C144 C102 88.1(18) . . . . ?
C35 C34 O2 Sc2 -69(2) . . . . ?
C39 C34 O2 Sc2 110(2) . . . . ?
C35 C34 O2 Sc1 91.8(17) . . . . ?
C39 C34 O2 Sc1 -89.6(17) . . . . ?
C28 C23 O3 Sc1 -92(2) . . . . ?
C24 C23 O3 Sc1 93.6(18) . . . . ?
C28 C23 O3 Sc3 66.3(19) . . . . ?
C24 C23 O3 Sc3 -108.3(17) . . . . ?
C13 C12 O4 Sc1 80(2) . . . . ?
C17 C12 O4 Sc1 -95.2(17) . . . . ?
C13 C12 O4 Na1 -140.0(16) . . . . ?
C17 C12 O4 Na1 45(2) . . . . ?
C52 C51 O5 Sc2 -72(2) . . . . ?
C56 C51 O5 Sc2 106.1(19) . . . . ?
C52 C51 O5 Sc3 91.3(16) . . . . ?
C56 C51 O5 Sc3 -90.2(17) . . . . ?
C74 C73 O7 Sc3 88.7(18) . . . . ?
C78 C73 O7 Sc3 -97.3(17) . . . . ?
C74 C73 O7 Na1 -137.2(15) . . . . ?
C78 C73 O7 Na1 37(2) . . . . ?
C85 C84 O8 Sc3 92(2) . . . . ?
C89 C84 O8 Sc3 -93.0(19) . . . . ?
C85 C84 O8 Sc4 -112.7(16) . . . . ?
C89 C84 O8 Sc4 63(2) . . . . ?
C106 C101 O9 Sc2 111.6(18) . . . . ?
C102 C101 O9 Sc2 -74(2) . . . . ?
C106 C101 O9 Sc4 -87.2(19) . . . . ?
C102 C101 O9 Sc4 87.3(17) . . . . ?
C128 C123 O11 Sc4 -95.7(18) . . . . ?
C124 C123 O11 Sc4 82.8(18) . . . . ?
C128 C123 O11 Na1 37(2) . . . . ?
C124 C123 O11 Na1 -144.2(14) . . . . ?
C135 C134 O12 Sc4 93.0(19) . . . . ?
C139 C134 O12 Sc4 -90.4(19) . . . . ?
C135 C134 O12 Sc1 -108.0(17) . . . . ?
C139 C134 O12 Sc1 68.7(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.163 0.000 0.287 1207 230 ' '
2 0.334 0.000 0.787 1208 230 ' '
3 0.131 0.228 0.133 53 3 ' '
4 0.369 0.228 0.633 53 3 ' '
5 0.631 0.771 0.133 53 3 ' '
6 0.869 0.772 0.633 53 3 ' '
