#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707557.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_7707557
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
;
  
 C140 H162 N4 Na O13 Sc4, 3(C2 H3 N) [+ 7MeCN]
;
_chemical_formula_sum            'C146 H177 N7 Na O13 Sc4'
_chemical_formula_weight         2440.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 109.804(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3399(12)
_cell_length_b                   40.5252(16)
_cell_length_c                   22.5953(10)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.524
_cell_measurement_theta_min      2.867
_cell_volume                     14938.7(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (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 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60415
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        42.092
_diffrn_reflns_theta_max         42.092
_diffrn_reflns_theta_min         2.708
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.54359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       plate
_exptl_crystal_F_000             5204
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     1535
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3189
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6102
_reflns_number_total             10246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           4p
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707557
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6241(8) 0.5467(3) 0.2090(6) 0.083(4) Uani 1 1 d . . . . .
C2 C 0.6778(8) 0.5260(3) 0.2535(5) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.6917(8) 0.4938(3) 0.2360(5) 0.090(4) Uani 1 1 d . . . . .
H3 H 0.729100 0.479930 0.266225 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6519(9) 0.4816(3) 0.1750(6) 0.090(4) Uani 1 1 d . . . . .
C5 C 0.5973(9) 0.5020(3) 0.1332(6) 0.090(4) Uani 1 1 d . . . . .
H5 H 0.570223 0.494069 0.091710 0.108 Uiso 1 1 calc R U . . .
C6 C 0.5792(9) 0.5340(3) 0.1482(5) 0.086(4) Uani 1 1 d . . . . .
C7 C 0.6681(9) 0.4456(3) 0.1588(6) 0.091(4) Uani 1 1 d . . . . .
C8 C 0.6569(10) 0.4211(3) 0.2082(6) 0.129(5) Uani 1 1 d . . . . .
H8A H 0.693361 0.427394 0.250287 0.194 Uiso 1 1 calc R U . . .
H8B H 0.599887 0.421745 0.207045 0.194 Uiso 1 1 calc R U . . .
H8C H 0.670364 0.398694 0.198581 0.194 Uiso 1 1 calc R U . . .
C9 C 0.7600(9) 0.4442(3) 0.1633(6) 0.108(4) Uani 1 1 d . . . . .
H9A H 0.794863 0.451099 0.205432 0.162 Uiso 1 1 calc R U . . .
H9B H 0.774073 0.421531 0.155543 0.162 Uiso 1 1 calc R U . . .
H9C H 0.768632 0.458949 0.131833 0.162 Uiso 1 1 calc R U . . .
C10 C 0.6113(9) 0.4351(3) 0.0949(5) 0.099(4) Uani 1 1 d . . . . .
H10A H 0.623635 0.412366 0.086641 0.149 Uiso 1 1 calc R U . . .
H10B H 0.554428 0.436556 0.093891 0.149 Uiso 1 1 calc R U . . .
H10C H 0.618850 0.449732 0.062741 0.149 Uiso 1 1 calc R U . . .
C11 C 0.5097(8) 0.5529(3) 0.1018(5) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.510545 0.549440 0.058696 0.103 Uiso 1 1 calc R U . . .
H11B H 0.516838 0.576828 0.111309 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3965(9) 0.5547(3) 0.1483(6) 0.079(3) Uani 1 1 d . . . . .
C13 C 0.4272(9) 0.5416(3) 0.1054(5) 0.083(3) Uani 1 1 d . . . . .
C14 C 0.3860(9) 0.5138(3) 0.0683(5) 0.092(4) Uani 1 1 d . . . . .
H14 H 0.409094 0.504119 0.039777 0.111 Uiso 1 1 calc R U . . .
C15 C 0.3146(10) 0.5005(3) 0.0722(6) 0.094(4) Uani 1 1 d . . . . .
C16 C 0.2860(8) 0.5134(3) 0.1163(6) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.238824 0.503795 0.121574 0.109 Uiso 1 1 calc R U . . .
C17 C 0.3249(9) 0.5416(3) 0.1560(5) 0.086(4) Uani 1 1 d . . . . .
C18 C 0.2743(12) 0.4712(4) 0.0342(8) 0.126(5) Uani 1 1 d . . . . .
C19 C 0.2693(13) 0.4444(4) 0.0762(9) 0.177(7) Uani 1 1 d . . . . .
H19A H 0.324631 0.438061 0.103002 0.266 Uiso 1 1 calc R U . . .
H19B H 0.237865 0.451776 0.102501 0.266 Uiso 1 1 calc R U . . .
H19C H 0.241905 0.425304 0.051076 0.266 Uiso 1 1 calc R U . . .
C20 C 0.3203(11) 0.4551(4) -0.0044(8) 0.179(7) Uani 1 1 d . . . . .
H20A H 0.377271 0.451191 0.022252 0.269 Uiso 1 1 calc R U . . .
H20B H 0.294256 0.434083 -0.021289 0.269 Uiso 1 1 calc R U . . .
H20C H 0.319281 0.469744 -0.039259 0.269 Uiso 1 1 calc R U . . .
C21 C 0.1923(13) 0.4776(6) -0.0008(9) 0.217(9) Uani 1 1 d . . . . .
H21A H 0.189338 0.495442 -0.030721 0.326 Uiso 1 1 calc R U . . .
H21B H 0.167063 0.457637 -0.023855 0.326 Uiso 1 1 calc R U . . .
H21C H 0.163023 0.484109 0.027569 0.326 Uiso 1 1 calc R U . . .
C22 C 0.2928(8) 0.5536(3) 0.2055(5) 0.082(4) Uani 1 1 d . . . . .
H22A H 0.232315 0.551638 0.189740 0.099 Uiso 1 1 calc R U . . .
H22B H 0.306768 0.577194 0.213635 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3967(8) 0.5461(3) 0.3178(6) 0.077(3) Uani 1 1 d . . . . .
C24 C 0.3265(9) 0.5348(3) 0.2661(6) 0.084(4) Uani 1 1 d . . . . .
C25 C 0.2959(8) 0.5039(3) 0.2714(6) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.250994 0.496242 0.236693 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3244(10) 0.4833(3) 0.3221(6) 0.095(4) Uani 1 1 d . . . . .
C27 C 0.3975(9) 0.4932(3) 0.3689(6) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.425024 0.478448 0.402023 0.109 Uiso 1 1 calc R U . . .
C28 C 0.4300(8) 0.5246(3) 0.3670(5) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.2835(10) 0.4494(3) 0.3250(7) 0.110(4) Uani 1 1 d . . . . .
C30 C 0.2912(13) 0.4268(4) 0.2752(8) 0.173(7) Uani 1 1 d . . . . .
H30A H 0.269084 0.437642 0.234126 0.260 Uiso 1 1 calc R U . . .
H30B H 0.349125 0.421493 0.283876 0.260 Uiso 1 1 calc R U . . .
H30C H 0.260528 0.406490 0.274987 0.260 Uiso 1 1 calc R U . . .
C31 C 0.1903(11) 0.4543(5) 0.3103(9) 0.179(7) Uani 1 1 d . . . . .
H31A H 0.181312 0.469073 0.341705 0.269 Uiso 1 1 calc R U . . .
H31B H 0.166023 0.464039 0.268355 0.269 Uiso 1 1 calc R U . . .
H31C H 0.164528 0.432920 0.311556 0.269 Uiso 1 1 calc R U . . .
C32 C 0.3182(11) 0.4325(3) 0.3896(6) 0.141(6) Uani 1 1 d . . . . .
H32A H 0.313003 0.447389 0.422197 0.211 Uiso 1 1 calc R U . . .
H32B H 0.287484 0.412166 0.389373 0.211 Uiso 1 1 calc R U . . .
H32C H 0.376081 0.427169 0.398263 0.211 Uiso 1 1 calc R U . . .
C33 C 0.5100(8) 0.5339(3) 0.4215(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.513769 0.558284 0.423373 0.097 Uiso 1 1 calc R U . . .
H33B H 0.503831 0.526414 0.461387 0.097 Uiso 1 1 calc R U . . .
C34 C 0.6174(9) 0.5306(3) 0.3722(6) 0.082(4) Uani 1 1 d . . . . .
C35 C 0.5911(8) 0.5207(3) 0.4197(5) 0.079(3) Uani 1 1 d . . . . .
C36 C 0.6400(9) 0.4988(3) 0.4647(6) 0.100(4) Uani 1 1 d . . . . .
H36 H 0.621158 0.491242 0.497216 0.120 Uiso 1 1 calc R U . . .
C37 C 0.7147(9) 0.4880(3) 0.4634(6) 0.098(4) Uani 1 1 d . . . . .
C38 C 0.7408(9) 0.5009(3) 0.4152(5) 0.095(4) Uani 1 1 d . . . . .
H38 H 0.793532 0.494930 0.414719 0.114 Uiso 1 1 calc R U . . .
C39 C 0.6934(9) 0.5219(3) 0.3685(5) 0.078(3) Uani 1 1 d . . . . .
C40 C 0.7707(11) 0.4648(4) 0.5104(7) 0.128(5) Uani 1 1 d . . . . .
C41 C 0.8570(11) 0.4785(5) 0.5422(8) 0.181(7) Uani 1 1 d . . . . .
H41A H 0.890091 0.462188 0.572189 0.272 Uiso 1 1 calc R U . . .
H41B H 0.882196 0.483042 0.510262 0.272 Uiso 1 1 calc R U . . .
H41C H 0.853995 0.498894 0.564520 0.272 Uiso 1 1 calc R U . . .
C42 C 0.7368(10) 0.4559(4) 0.5643(7) 0.151(6) Uani 1 1 d . . . . .
H42A H 0.774886 0.440841 0.594021 0.227 Uiso 1 1 calc R U . . .
H42B H 0.731095 0.476115 0.586412 0.227 Uiso 1 1 calc R U . . .
H42C H 0.683159 0.445283 0.546370 0.227 Uiso 1 1 calc R U . . .
C43 C 0.7728(14) 0.4302(4) 0.4719(9) 0.214(8) Uani 1 1 d . . . . .
H43A H 0.808754 0.414179 0.500815 0.322 Uiso 1 1 calc R U . . .
H43B H 0.717264 0.421097 0.454696 0.322 Uiso 1 1 calc R U . . .
H43C H 0.793600 0.434834 0.437509 0.322 Uiso 1 1 calc R U . . .
C44 C 0.7251(8) 0.5363(3) 0.3213(5) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.783163 0.529764 0.331696 0.104 Uiso 1 1 calc R U . . .
H44B H 0.723377 0.560677 0.324151 0.104 Uiso 1 1 calc R U . . .
C51 C 0.6788(9) 0.6242(3) 0.3555(6) 0.075(3) Uani 1 1 d . . . . .
C52 C 0.7506(9) 0.6281(3) 0.3448(6) 0.083(3) Uani 1 1 d . . . . .
C53 C 0.8244(9) 0.6204(4) 0.3883(6) 0.106(5) Uani 1 1 d . . . . .
H53 H 0.872512 0.623422 0.377692 0.127 Uiso 1 1 calc R U . . .
C54 C 0.8326(10) 0.6079(4) 0.4490(7) 0.116(5) Uani 1 1 d . . . . .
C55 C 0.7566(9) 0.6053(4) 0.4606(6) 0.103(4) Uani 1 1 d . . . . .
H55 H 0.758400 0.597597 0.500718 0.123 Uiso 1 1 calc R U . . .
C56 C 0.6818(9) 0.6131(3) 0.4182(6) 0.086(4) Uani 1 1 d . . . . .
C57 C 0.9128(12) 0.5995(6) 0.5000(8) 0.173(7) Uani 1 1 d . . . . .
C58 C 0.9737(16) 0.6260(9) 0.5138(14) 0.352(15) Uani 1 1 d . . . . .
H58A H 0.981403 0.633155 0.474703 0.527 Uiso 1 1 calc R U . . .
H58B H 0.954623 0.644718 0.532642 0.527 Uiso 1 1 calc R U . . .
H58C H 1.025927 0.617965 0.543206 0.527 Uiso 1 1 calc R U . . .
C59 C 0.9469(16) 0.5713(8) 0.4723(11) 0.341(14) Uani 1 1 d . . . . .
H59A H 0.907823 0.552883 0.462306 0.511 Uiso 1 1 calc R U . . .
H59B H 0.955656 0.578704 0.433770 0.511 Uiso 1 1 calc R U . . .
H59C H 0.999093 0.563939 0.502782 0.511 Uiso 1 1 calc R U . . .
C60 C 0.9024(13) 0.5893(8) 0.5592(8) 0.280(14) Uani 1 1 d . . . . .
H60A H 0.861789 0.571549 0.550834 0.420 Uiso 1 1 calc R U . . .
H60B H 0.954949 0.581402 0.588456 0.420 Uiso 1 1 calc R U . . .
H60C H 0.883646 0.608155 0.577892 0.420 Uiso 1 1 calc R U . . .
C61 C 0.6076(8) 0.6132(3) 0.4359(5) 0.082(3) Uani 1 1 d . . . . .
H61A H 0.613914 0.596594 0.469453 0.099 Uiso 1 1 calc R U . . .
H61B H 0.560031 0.606528 0.399036 0.099 Uiso 1 1 calc R U . . .
C62 C 0.5330(8) 0.6674(3) 0.4215(5) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.5904(9) 0.6463(3) 0.4588(6) 0.081(4) Uani 1 1 d . . . . .
C64 C 0.6420(8) 0.6548(3) 0.5193(5) 0.080(4) Uani 1 1 d . . . . .
H64 H 0.680473 0.639069 0.543427 0.096 Uiso 1 1 calc R U . . .
C65 C 0.6379(9) 0.6868(3) 0.5456(5) 0.088(4) Uani 1 1 d . . . . .
C66 C 0.5828(9) 0.7078(3) 0.5066(6) 0.090(4) Uani 1 1 d . . . . .
H66 H 0.580952 0.729662 0.521327 0.108 Uiso 1 1 calc R U . . .
C67 C 0.5277(8) 0.7000(3) 0.4456(5) 0.079(3) Uani 1 1 d . . . . .
C68 C 0.6987(9) 0.6954(3) 0.6092(6) 0.095(4) Uani 1 1 d . . . . .
C69 C 0.6793(10) 0.6735(3) 0.6597(5) 0.117(5) Uani 1 1 d . . . . .
H69A H 0.718156 0.678718 0.701511 0.176 Uiso 1 1 calc R U . . .
H69B H 0.623359 0.678020 0.658698 0.176 Uiso 1 1 calc R U . . .
H69C H 0.684292 0.650182 0.650291 0.176 Uiso 1 1 calc R U . . .
C70 C 0.7880(9) 0.6893(4) 0.6141(6) 0.126(5) Uani 1 1 d . . . . .
H70A H 0.824522 0.695365 0.656338 0.189 Uiso 1 1 calc R U . . .
H70B H 0.795471 0.665954 0.606431 0.189 Uiso 1 1 calc R U . . .
H70C H 0.801120 0.702806 0.582780 0.189 Uiso 1 1 calc R U . . .
C71 C 0.6910(9) 0.7327(3) 0.6249(6) 0.108(5) Uani 1 1 d . . . . .
H71A H 0.730940 0.737797 0.666338 0.163 Uiso 1 1 calc R U . . .
H71B H 0.701730 0.746516 0.592964 0.163 Uiso 1 1 calc R U . . .
H71C H 0.635524 0.737013 0.625154 0.163 Uiso 1 1 calc R U . . .
C72 C 0.4723(8) 0.7262(3) 0.4086(5) 0.080(3) Uani 1 1 d . . . . .
H72A H 0.446202 0.737394 0.435932 0.095 Uiso 1 1 calc R U . . .
H72B H 0.428281 0.715785 0.373520 0.095 Uiso 1 1 calc R U . . .
C73 C 0.5457(8) 0.7424(3) 0.3341(5) 0.075(3) Uani 1 1 d . . . . .
C74 C 0.5162(8) 0.7525(3) 0.3813(5) 0.080(4) Uani 1 1 d . . . . .
C75 C 0.5223(8) 0.7844(3) 0.3995(5) 0.088(4) Uani 1 1 d . . . . .
H75 H 0.500206 0.790617 0.431088 0.106 Uiso 1 1 calc R U . . .
C76 C 0.5591(9) 0.8090(3) 0.3746(6) 0.094(4) Uani 1 1 d . . . . .
C77 C 0.5852(8) 0.7973(3) 0.3240(6) 0.089(4) Uani 1 1 d . . . . .
H77 H 0.608231 0.812990 0.303618 0.107 Uiso 1 1 calc R U . . .
C78 C 0.5796(8) 0.7663(3) 0.3037(5) 0.074(3) Uani 1 1 d . . . . .
C79 C 0.5720(10) 0.8445(3) 0.3969(7) 0.105(4) Uani 1 1 d . . . . .
C80 C 0.5360(10) 0.8525(4) 0.4471(7) 0.146(6) Uani 1 1 d . . . . .
H80A H 0.546514 0.875703 0.459246 0.220 Uiso 1 1 calc R U . . .
H80B H 0.476761 0.848534 0.430840 0.220 Uiso 1 1 calc R U . . .
H80C H 0.561298 0.838415 0.483825 0.220 Uiso 1 1 calc R U . . .
C81 C 0.6671(10) 0.8501(4) 0.4264(8) 0.139(5) Uani 1 1 d . . . . .
H81A H 0.692780 0.845081 0.394875 0.208 Uiso 1 1 calc R U . . .
H81B H 0.678076 0.873094 0.439830 0.208 Uiso 1 1 calc R U . . .
H81C H 0.689740 0.835486 0.462752 0.208 Uiso 1 1 calc R U . . .
C82 C 0.5358(11) 0.8683(3) 0.3411(7) 0.140(6) Uani 1 1 d . . . . .
H82A H 0.558971 0.863270 0.308177 0.210 Uiso 1 1 calc R U . . .
H82B H 0.476112 0.865695 0.324294 0.210 Uiso 1 1 calc R U . . .
H82C H 0.549340 0.891086 0.355465 0.210 Uiso 1 1 calc R U . . .
C83 C 0.6042(8) 0.7540(3) 0.2499(5) 0.081(3) Uani 1 1 d . . . . .
H83A H 0.558906 0.740717 0.221370 0.098 Uiso 1 1 calc R U . . .
H83B H 0.612971 0.773197 0.225700 0.098 Uiso 1 1 calc R U . . .
C84 C 0.6803(9) 0.6956(4) 0.2604(5) 0.078(3) Uani 1 1 d . . . . .
C85 C 0.6802(9) 0.7337(4) 0.2707(5) 0.086(3) Uani 1 1 d . . . . .
C86 C 0.7578(9) 0.7467(4) 0.3007(5) 0.086(4) Uani 1 1 d . . . . .
H86 H 0.758858 0.769701 0.308906 0.103 Uiso 1 1 calc R U . . .
C87 C 0.8311(9) 0.7321(4) 0.3197(6) 0.092(4) Uani 1 1 d . . . . .
C88 C 0.8291(9) 0.6967(4) 0.3107(6) 0.095(4) Uani 1 1 d . . . . .
H88 H 0.878258 0.684132 0.323454 0.114 Uiso 1 1 calc R U . . .
C89 C 0.7540(9) 0.6816(3) 0.2832(5) 0.079(3) Uani 1 1 d . . . . .
C90 C 0.9098(9) 0.7493(5) 0.3472(7) 0.116(5) Uani 1 1 d . . . . .
C91 C 0.9142(10) 0.7699(4) 0.4017(7) 0.146(6) Uani 1 1 d . . . . .
H91A H 0.862543 0.781978 0.393065 0.218 Uiso 1 1 calc R U . . .
H91B H 0.923371 0.755840 0.438710 0.218 Uiso 1 1 calc R U . . .
H91C H 0.959476 0.785630 0.409599 0.218 Uiso 1 1 calc R U . . .
C92 C 0.9166(11) 0.7767(5) 0.2965(8) 0.173(7) Uani 1 1 d . . . . .
H92A H 0.868726 0.791323 0.285462 0.259 Uiso 1 1 calc R U . . .
H92B H 0.966587 0.789786 0.314932 0.259 Uiso 1 1 calc R U . . .
H92C H 0.918541 0.765574 0.258542 0.259 Uiso 1 1 calc R U . . .
C93 C 0.9831(10) 0.7311(5) 0.3568(11) 0.211(9) Uani 1 1 d . . . . .
H93A H 0.977539 0.717767 0.319361 0.317 Uiso 1 1 calc R U . . .
H93B H 1.029250 0.746397 0.364200 0.317 Uiso 1 1 calc R U . . .
H93C H 0.993144 0.716608 0.393311 0.317 Uiso 1 1 calc R U . . .
C94 C 0.7496(8) 0.6427(3) 0.2810(5) 0.087(4) Uani 1 1 d . . . . .
H94A H 0.698891 0.635747 0.247331 0.104 Uiso 1 1 calc R U . . .
H94B H 0.796919 0.633983 0.270756 0.104 Uiso 1 1 calc R U . . .
C101 C 0.4103(7) 0.7096(3) 0.1650(5) 0.072(3) Uani 1 1 d . . . . .
C102 C 0.4303(8) 0.7208(3) 0.1134(5) 0.077(3) Uani 1 1 d . . . . .
C103 C 0.4140(8) 0.7533(3) 0.0941(5) 0.082(4) Uani 1 1 d . . . . .
H103 H 0.425562 0.760527 0.057978 0.099 Uiso 1 1 calc R U . . .
C104 C 0.3806(9) 0.7760(3) 0.1266(6) 0.091(4) Uani 1 1 d . . . . .
C105 C 0.3588(9) 0.7630(3) 0.1763(6) 0.100(4) Uani 1 1 d . . . . .
H105 H 0.332995 0.777184 0.197390 0.119 Uiso 1 1 calc R U . . .
C106 C 0.3730(8) 0.7307(3) 0.1958(5) 0.075(3) Uani 1 1 d . . . . .
C107 C 0.3652(11) 0.8119(3) 0.1083(7) 0.120(5) Uani 1 1 d . . . . .
C108 C 0.3700(11) 0.8178(3) 0.0405(6) 0.142(6) Uani 1 1 d . . . . .
H10D H 0.330135 0.803528 0.010164 0.212 Uiso 1 1 calc R U . . .
H10E H 0.357503 0.840927 0.028533 0.212 Uiso 1 1 calc R U . . .
H10F H 0.425290 0.812540 0.040814 0.212 Uiso 1 1 calc R U . . .
C109 C 0.2804(13) 0.8218(4) 0.1057(9) 0.189(7) Uani 1 1 d . . . . .
H10G H 0.239628 0.809198 0.072769 0.284 Uiso 1 1 calc R U . . .
H10H H 0.273974 0.817325 0.146421 0.284 Uiso 1 1 calc R U . . .
H10I H 0.272479 0.845453 0.096332 0.284 Uiso 1 1 calc R U . . .
C110 C 0.4232(15) 0.8322(3) 0.1595(8) 0.200(8) Uani 1 1 d . . . . .
H11C H 0.479720 0.826727 0.163340 0.300 Uiso 1 1 calc R U . . .
H11D H 0.413168 0.855680 0.149324 0.300 Uiso 1 1 calc R U . . .
H11E H 0.414663 0.827552 0.199413 0.300 Uiso 1 1 calc R U . . .
C111 C 0.3419(8) 0.7168(3) 0.2453(5) 0.083(3) Uani 1 1 d . . . . .
H11F H 0.343177 0.734106 0.276416 0.100 Uiso 1 1 calc R U . . .
H11G H 0.378233 0.698547 0.267596 0.100 Uiso 1 1 calc R U . . .
C112 C 0.2379(10) 0.6679(4) 0.2067(6) 0.091(4) Uani 1 1 d . . . . .
C113 C 0.2553(9) 0.7040(4) 0.2159(6) 0.092(4) Uani 1 1 d . . . . .
C114 C 0.1906(9) 0.7251(4) 0.1917(6) 0.095(4) Uani 1 1 d . . . . .
H114 H 0.202723 0.747993 0.198005 0.114 Uiso 1 1 calc R U . . .
C115 C 0.1106(10) 0.7173(4) 0.1596(6) 0.104(4) Uani 1 1 d . . . . .
C116 C 0.0964(10) 0.6825(4) 0.1502(6) 0.107(4) Uani 1 1 d . . . . .
H116 H 0.042481 0.675032 0.127681 0.129 Uiso 1 1 calc R U . . .
C117 C 0.1581(10) 0.6594(4) 0.1726(6) 0.092(4) Uani 1 1 d . . . . .
C118 C 0.0421(11) 0.7405(5) 0.1344(7) 0.143(5) Uani 1 1 d . . . . .
C119 C 0.0711(16) 0.7781(6) 0.1411(14) 0.313(15) Uani 1 1 d . . . . .
H11H H 0.023317 0.792516 0.123695 0.470 Uiso 1 1 calc R U . . .
H11I H 0.098482 0.783383 0.185696 0.470 Uiso 1 1 calc R U . . .
H11J H 0.109307 0.781570 0.118193 0.470 Uiso 1 1 calc R U . . .
C120 C -0.0162(13) 0.7371(7) 0.1721(10) 0.302(13) Uani 1 1 d . . . . .
H12A H -0.062081 0.752518 0.155650 0.453 Uiso 1 1 calc R U . . .
H12B H -0.037237 0.714478 0.168426 0.453 Uiso 1 1 calc R U . . .
H12C H 0.013436 0.742140 0.216478 0.453 Uiso 1 1 calc R U . . .
C121 C -0.0079(13) 0.7335(5) 0.0683(7) 0.219(10) Uani 1 1 d . . . . .
H12D H -0.052454 0.749632 0.053819 0.329 Uiso 1 1 calc R U . . .
H12E H 0.026706 0.734967 0.041878 0.329 Uiso 1 1 calc R U . . .
H12F H -0.030958 0.711240 0.065251 0.329 Uiso 1 1 calc R U . . .
C122 C 0.1351(8) 0.6231(3) 0.1540(6) 0.096(4) Uani 1 1 d . . . . .
H12G H 0.082885 0.617857 0.160597 0.116 Uiso 1 1 calc R U . . .
H12H H 0.178091 0.608515 0.181632 0.116 Uiso 1 1 calc R U . . .
C123 C 0.1989(9) 0.6129(3) 0.0733(6) 0.070(3) Uani 1 1 d . . . . .
C124 C 0.1260(9) 0.6163(3) 0.0846(6) 0.090(4) Uani 1 1 d . . . . .
C125 C 0.0496(9) 0.6155(3) 0.0377(6) 0.092(4) Uani 1 1 d . . . . .
H125 H 0.001276 0.619281 0.047578 0.110 Uiso 1 1 calc R U . . .
C126 C 0.0444(9) 0.6090(3) -0.0263(7) 0.096(4) Uani 1 1 d . . . . .
C127 C 0.1181(9) 0.6033(3) -0.0338(6) 0.090(4) Uani 1 1 d . . . . .
H127 H 0.115624 0.598204 -0.075395 0.108 Uiso 1 1 calc R U . . .
C128 C 0.1955(9) 0.6040(3) 0.0103(6) 0.079(3) Uani 1 1 d . . . . .
C129 C -0.0395(10) 0.6093(4) -0.0790(7) 0.113(4) Uani 1 1 d . . . . .
C130 C -0.1108(9) 0.6208(4) -0.0609(8) 0.147(6) Uani 1 1 d . . . . .
H13A H -0.160978 0.620042 -0.097812 0.220 Uiso 1 1 calc R U . . .
H13B H -0.116984 0.606448 -0.027953 0.220 Uiso 1 1 calc R U . . .
H13C H -0.101044 0.643536 -0.045240 0.220 Uiso 1 1 calc R U . . .
C131 C -0.0565(9) 0.5724(4) -0.1021(8) 0.155(6) Uani 1 1 d . . . . .
H13D H -0.010793 0.564243 -0.114229 0.233 Uiso 1 1 calc R U . . .
H13E H -0.062075 0.558715 -0.068006 0.233 Uiso 1 1 calc R U . . .
H13F H -0.107294 0.571312 -0.138414 0.233 Uiso 1 1 calc R U . . .
C132 C -0.0314(11) 0.6298(5) -0.1349(7) 0.166(7) Uani 1 1 d . . . . .
H13G H 0.015527 0.621791 -0.145675 0.249 Uiso 1 1 calc R U . . .
H13H H -0.081515 0.627549 -0.171465 0.249 Uiso 1 1 calc R U . . .
H13I H -0.022939 0.653138 -0.122750 0.249 Uiso 1 1 calc R U . . .
C133 C 0.2737(7) 0.5990(3) -0.0003(5) 0.077(3) Uani 1 1 d . . . . .
H13J H 0.264749 0.584266 -0.036974 0.092 Uiso 1 1 calc R U . . .
H13K H 0.312851 0.588011 0.036935 0.092 Uiso 1 1 calc R U . . .
C134 C 0.3734(9) 0.6467(3) 0.0338(6) 0.079(3) Uani 1 1 d . . . . .
C135 C 0.3096(8) 0.6308(3) -0.0119(6) 0.076(3) Uani 1 1 d . . . . .
C136 C 0.2727(8) 0.6479(3) -0.0669(5) 0.083(4) Uani 1 1 d . . . . .
H136 H 0.230097 0.636922 -0.098816 0.100 Uiso 1 1 calc R U . . .
C137 C 0.2924(8) 0.6797(3) -0.0799(5) 0.076(3) Uani 1 1 d . . . . .
C138 C 0.3570(8) 0.6942(3) -0.0323(5) 0.081(4) Uani 1 1 d . . . . .
H138 H 0.373814 0.715773 -0.039180 0.097 Uiso 1 1 calc R U . . .
C139 C 0.3977(8) 0.6790(3) 0.0242(5) 0.074(3) Uani 1 1 d . . . . .
C140 C 0.2492(8) 0.6959(3) -0.1434(5) 0.082(3) Uani 1 1 d . . . . .
C141 C 0.1566(8) 0.6939(3) -0.1588(6) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.140102 0.670710 -0.159245 0.160 Uiso 1 1 calc R U . . .
H14B H 0.141220 0.705895 -0.126809 0.160 Uiso 1 1 calc R U . . .
H14C H 0.128859 0.703723 -0.200176 0.160 Uiso 1 1 calc R U . . .
C142 C 0.2739(9) 0.6789(4) -0.1937(5) 0.125(5) Uani 1 1 d . . . . .
H14D H 0.260282 0.655379 -0.194676 0.188 Uiso 1 1 calc R U . . .
H14E H 0.244359 0.688832 -0.234653 0.188 Uiso 1 1 calc R U . . .
H14F H 0.333019 0.681439 -0.184350 0.188 Uiso 1 1 calc R U . . .
C143 C 0.2707(10) 0.7313(3) -0.1433(6) 0.125(5) Uani 1 1 d . . . . .
H14G H 0.255203 0.742931 -0.110975 0.187 Uiso 1 1 calc R U . . .
H14H H 0.329842 0.733536 -0.134324 0.187 Uiso 1 1 calc R U . . .
H14I H 0.241183 0.740929 -0.184627 0.187 Uiso 1 1 calc R U . . .
C144 C 0.4640(8) 0.6974(3) 0.0743(5) 0.081(3) Uani 1 1 d . . . . .
H14J H 0.496501 0.710403 0.053994 0.097 Uiso 1 1 calc R U . . .
H14K H 0.501184 0.681235 0.102768 0.097 Uiso 1 1 calc R U . . .
C151 C 0.1952(12) 0.5945(8) 0.3012(17) 0.37(2) Uiso 1 1 d D . . . .
C152 C 0.1136(13) 0.6128(8) 0.3096(16) 0.338(17) Uiso 1 1 d D . . . .
C153 C 0.2481(10) 0.6752(4) 0.3522(8) 0.150(7) Uiso 1 1 d D . . . .
C154 C 0.1634(11) 0.6918(6) 0.3476(11) 0.249(11) Uiso 1 1 d D . . . .
H15D H 0.158153 0.713110 0.325936 0.373 Uiso 1 1 calc R U . . .
H15E H 0.161577 0.695340 0.390028 0.373 Uiso 1 1 calc R U . . .
H15F H 0.118116 0.677372 0.324019 0.373 Uiso 1 1 calc R U . . .
C155 C 0.4284(10) 0.6074(4) 0.4739(7) 0.125(5) Uiso 1 1 d D . . . .
C156 C 0.4632(10) 0.5980(4) 0.5452(6) 0.158(7) Uiso 1 1 d D . . . .
H15G H 0.420386 0.587106 0.557347 0.237 Uiso 1 1 calc R U . . .
H15H H 0.481191 0.618055 0.570389 0.237 Uiso 1 1 calc R U . . .
H15I H 0.509867 0.583027 0.552530 0.237 Uiso 1 1 calc R U . . .
C157 C 0.1865(9) 0.7295(4) 0.0064(7) 0.117(5) Uiso 1 1 d . . . . .
C158 C 0.1977(8) 0.6988(3) 0.0374(6) 0.110(5) Uiso 1 1 d . . . . .
H15J H 0.239712 0.686108 0.027188 0.165 Uiso 1 1 calc R U . . .
H15K H 0.145980 0.686498 0.023690 0.165 Uiso 1 1 calc R U . . .
H15L H 0.215344 0.702317 0.082994 0.165 Uiso 1 1 calc R U . . .
C159 C 0.5131(10) 0.4502(4) 0.2914(8) 0.131(6) Uiso 1 1 d . . . . .
C160 C 0.4881(8) 0.4781(3) 0.2485(6) 0.103(5) Uiso 1 1 d . . . . .
H16A H 0.534149 0.493443 0.256247 0.154 Uiso 1 1 calc R U . . .
H16B H 0.441996 0.489457 0.255483 0.154 Uiso 1 1 calc R U . . .
H16C H 0.471284 0.470204 0.204988 0.154 Uiso 1 1 calc R U . . .
C161 C 0.7505(11) 0.7398(5) 0.4666(9) 0.153(7) Uiso 1 1 d . . . . .
C162 C 0.7363(9) 0.7067(3) 0.4313(7) 0.115(5) Uiso 1 1 d . . . . .
H16D H 0.677281 0.703063 0.411014 0.173 Uiso 1 1 calc R U . . .
H16E H 0.759654 0.688804 0.461154 0.173 Uiso 1 1 calc R U . . .
H16F H 0.762777 0.707178 0.399313 0.173 Uiso 1 1 calc R U . . .
N1 N 0.2655(5) 0.5986(2) 0.3137(4) 0.067(3) Uiso 1 1 d D . . . .
N2 N 0.3076(6) 0.6655(2) 0.3515(5) 0.090(3) Uiso 1 1 d D . . . .
N3 N 0.4062(7) 0.6127(3) 0.4226(5) 0.099(3) Uiso 1 1 d D . . . .
N4 N 0.1832(9) 0.7551(4) -0.0172(7) 0.151(5) Uiso 1 1 d . . . . .
N5 N 0.5414(10) 0.4290(4) 0.3275(8) 0.177(6) Uiso 1 1 d . . . . .
N6 N 0.7624(9) 0.7668(4) 0.4935(7) 0.160(5) Uiso 1 1 d . . . . .
O1 O 0.6073(5) 0.57753(18) 0.2248(3) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.4311(5) 0.58119(19) 0.1838(3) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.4221(5) 0.57787(19) 0.3145(3) 0.080(2) Uani 1 1 d . . . . .
O4 O 0.5715(5) 0.55092(19) 0.3265(3) 0.085(2) Uani 1 1 d . . . . .
O5 O 0.6032(5) 0.62819(17) 0.3130(4) 0.077(2) Uani 1 1 d . . . . .
O6 O 0.4813(5) 0.65885(18) 0.3644(3) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.5414(5) 0.71092(18) 0.3167(3) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.6037(5) 0.68336(19) 0.2303(3) 0.078(2) Uani 1 1 d . . . . .
O9 O 0.4317(5) 0.67805(17) 0.1882(3) 0.076(2) Uani 1 1 d . . . . .
O10 O 0.3029(5) 0.6473(2) 0.2320(3) 0.084(2) Uani 1 1 d . . . . .
O11 O 0.2710(6) 0.6180(2) 0.1146(4) 0.090(3) Uani 1 1 d . . . . .
O12 O 0.4161(5) 0.63047(18) 0.0892(3) 0.085(2) Uani 1 1 d . . . . .
O13 O 0.4476(5) 0.62787(16) 0.2598(3) 0.076(2) Uani 1 1 d . . . . .
Sc1 Sc 0.51811(16) 0.58644(6) 0.27341(10) 0.0815(9) Uani 1 1 d . . . . .
Sc2 Sc 0.52319(17) 0.66863(6) 0.28260(10) 0.0842(9) Uani 1 1 d . . . . .
Sc3 Sc 0.37824(17) 0.62711(6) 0.31942(10) 0.0847(9) Uani 1 1 d . . . . .
Sc4 Sc 0.37356(17) 0.63113(6) 0.16805(11) 0.0837(9) Uani 1 1 d . . . . .
Na1 Na 0.5797(5) 0.63075(18) 0.1495(4) 0.164(3) Uiso 1 1 d . . . . .
N7 N 0.7020(14) 0.6335(6) 0.1086(12) 0.311(13) Uiso 1 1 d D . . . .
C163 C 0.7448(15) 0.6559(6) 0.1095(13) 0.262(13) Uiso 1 1 d D . . . .
C164 C 0.8271(17) 0.6649(9) 0.0923(18) 0.43(2) Uiso 1 1 d D . . . .
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
O1 C1 C2 120.9(11) . . ?
O1 C1 C6 119.3(12) . . ?
C2 C1 C6 119.5(12) . . ?
C1 C2 C3 119.3(12) . . ?
C1 C2 C44 123.9(11) . . ?
C3 C2 C44 116.8(11) . . ?
C4 C3 C2 121.9(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.4(12) . . ?
C5 C4 C7 122.9(12) . . ?
C3 C4 C7 119.6(12) . . ?
C4 C5 C6 123.4(12) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.2(13) . . ?
C5 C6 C11 119.6(11) . . ?
C1 C6 C11 122.1(11) . . ?
C10 C7 C4 112.2(11) . . ?
C10 C7 C8 108.0(11) . . ?
C4 C7 C8 110.7(10) . . ?
C10 C7 C9 112.0(11) . . ?
C4 C7 C9 106.4(11) . . ?
C8 C7 C9 107.6(12) . . ?
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 . . ?
C6 C11 C13 110.5(10) . . ?
C6 C11 H11A 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C13 122.1(13) . . ?
O2 C12 C17 117.1(11) . . ?
C13 C12 C17 120.8(12) . . ?
C12 C13 C14 118.9(13) . . ?
C12 C13 C11 121.1(12) . . ?
C14 C13 C11 119.5(11) . . ?
C15 C14 C13 123.1(12) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C14 117.1(13) . . ?
C16 C15 C18 120.8(14) . . ?
C14 C15 C18 121.9(14) . . ?
C15 C16 C17 122.8(13) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 117.1(11) . . ?
C12 C17 C22 122.5(12) . . ?
C16 C17 C22 120.1(12) . . ?
C21 C18 C19 103.4(18) . . ?
C21 C18 C15 111.4(17) . . ?
C19 C18 C15 109.7(14) . . ?
C21 C18 C20 112.8(15) . . ?
C19 C18 C20 102.3(15) . . ?
C15 C18 C20 115.9(15) . . ?
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 113.0(10) . . ?
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 . . ?
O3 C23 C28 125.7(12) . . ?
O3 C23 C24 116.8(11) . . ?
C28 C23 C24 117.4(12) . . ?
C25 C24 C23 117.4(12) . . ?
C25 C24 C22 119.7(12) . . ?
C23 C24 C22 122.5(12) . . ?
C26 C25 C24 125.7(14) . . ?
C26 C25 H25 117.1 . . ?
C24 C25 H25 117.1 . . ?
C25 C26 C27 115.8(13) . . ?
C25 C26 C29 122.1(14) . . ?
C27 C26 C29 121.8(13) . . ?
C28 C27 C26 120.4(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C28 C27 122.5(13) . . ?
C23 C28 C33 120.2(11) . . ?
C27 C28 C33 117.1(11) . . ?
C30 C29 C32 109.6(13) . . ?
C30 C29 C31 105.8(15) . . ?
C32 C29 C31 107.7(13) . . ?
C30 C29 C26 110.6(12) . . ?
C32 C29 C26 113.3(13) . . ?
C31 C29 C26 109.6(13) . . ?
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 . . ?
C35 C33 C28 118.6(10) . . ?
C35 C33 H33A 107.7 . . ?
C28 C33 H33A 107.7 . . ?
C35 C33 H33B 107.7 . . ?
C28 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
O4 C34 C35 120.9(12) . . ?
O4 C34 C39 115.6(11) . . ?
C35 C34 C39 123.4(13) . . ?
C34 C35 C36 118.5(13) . . ?
C34 C35 C33 118.7(11) . . ?
C36 C35 C33 122.8(11) . . ?
C37 C36 C35 121.9(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 116.5(12) . . ?
C36 C37 C40 124.8(12) . . ?
C38 C37 C40 118.6(13) . . ?
C39 C38 C37 123.5(13) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C34 115.9(12) . . ?
C38 C39 C44 121.5(12) . . ?
C34 C39 C44 122.4(12) . . ?
C37 C40 C41 113.7(14) . . ?
C37 C40 C42 111.9(12) . . ?
C41 C40 C42 106.5(13) . . ?
C37 C40 C43 106.3(13) . . ?
C41 C40 C43 111.1(15) . . ?
C42 C40 C43 107.1(13) . . ?
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 . . ?
C39 C44 C2 114.3(11) . . ?
C39 C44 H44A 108.7 . . ?
C2 C44 H44A 108.7 . . ?
C39 C44 H44B 108.7 . . ?
C2 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O5 C51 C52 126.0(13) . . ?
O5 C51 C56 115.7(12) . . ?
C52 C51 C56 118.2(13) . . ?
C51 C52 C53 122.7(13) . . ?
C51 C52 C94 119.3(13) . . ?
C53 C52 C94 118.0(13) . . ?
C52 C53 C54 122.7(14) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C55 113.8(14) . . ?
C53 C54 C57 125.4(16) . . ?
C55 C54 C57 120.7(15) . . ?
C56 C55 C54 124.8(14) . . ?
C56 C55 H55 117.6 . . ?
C54 C55 H55 117.6 . . ?
C55 C56 C51 117.6(13) . . ?
C55 C56 C61 121.4(13) . . ?
C51 C56 C61 120.8(13) . . ?
C58 C57 C60 108(2) . . ?
C58 C57 C54 114(2) . . ?
C60 C57 C54 113.1(17) . . ?
C58 C57 C59 107(2) . . ?
C60 C57 C59 110(2) . . ?
C54 C57 C59 103.9(17) . . ?
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 112.9(11) . . ?
C56 C61 H61A 109.0 . . ?
C63 C61 H61A 109.0 . . ?
C56 C61 H61B 109.0 . . ?
C63 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
O6 C62 C63 122.9(12) . . ?
O6 C62 C67 119.4(12) . . ?
C63 C62 C67 117.7(12) . . ?
C62 C63 C64 122.8(12) . . ?
C62 C63 C61 122.3(11) . . ?
C64 C63 C61 114.7(12) . . ?
C63 C64 C65 121.3(12) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 114.8(12) . . ?
C66 C65 C68 125.8(13) . . ?
C64 C65 C68 119.1(12) . . ?
C65 C66 C67 125.7(12) . . ?
C65 C66 H66 117.2 . . ?
C67 C66 H66 117.2 . . ?
C66 C67 C62 117.5(12) . . ?
C66 C67 C72 118.7(11) . . ?
C62 C67 C72 123.6(11) . . ?
C65 C68 C70 113.2(11) . . ?
C65 C68 C71 110.7(11) . . ?
C70 C68 C71 107.5(12) . . ?
C65 C68 C69 108.0(11) . . ?
C70 C68 C69 108.4(12) . . ?
C71 C68 C69 109.0(10) . . ?
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 . . ?
C67 C72 C74 113.8(11) . . ?
C67 C72 H72A 108.8 . . ?
C74 C72 H72A 108.8 . . ?
C67 C72 H72B 108.8 . . ?
C74 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
O7 C73 C74 120.7(11) . . ?
O7 C73 C78 120.1(11) . . ?
C74 C73 C78 119.2(11) . . ?
C75 C74 C73 120.2(12) . . ?
C75 C74 C72 122.3(11) . . ?
C73 C74 C72 117.4(10) . . ?
C74 C75 C76 123.9(12) . . ?
C74 C75 H75 118.0 . . ?
C76 C75 H75 118.0 . . ?
C75 C76 C77 113.2(11) . . ?
C75 C76 C79 125.2(12) . . ?
C77 C76 C79 121.6(12) . . ?
C78 C77 C76 125.3(12) . . ?
C78 C77 H77 117.4 . . ?
C76 C77 H77 117.4 . . ?
C77 C78 C73 118.1(11) . . ?
C77 C78 C83 125.7(11) . . ?
C73 C78 C83 116.2(10) . . ?
C80 C79 C76 113.8(12) . . ?
C80 C79 C82 108.9(13) . . ?
C76 C79 C82 110.4(12) . . ?
C80 C79 C81 107.1(13) . . ?
C76 C79 C81 107.0(12) . . ?
C82 C79 C81 109.5(13) . . ?
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 113.0(10) . . ?
C85 C83 H83A 109.0 . . ?
C78 C83 H83A 109.0 . . ?
C85 C83 H83B 109.0 . . ?
C78 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C89 C84 O8 133.0(14) . . ?
C89 C84 C85 114.4(13) . . ?
O8 C84 C85 112.6(12) . . ?
C86 C85 C83 123.4(14) . . ?
C86 C85 C84 113.5(13) . . ?
C83 C85 C84 123.1(12) . . ?
C87 C86 C85 130.3(15) . . ?
C87 C86 H86 114.8 . . ?
C85 C86 H86 114.8 . . ?
C86 C87 C88 114.8(15) . . ?
C86 C87 C90 124.8(16) . . ?
C88 C87 C90 120.4(15) . . ?
C89 C88 C87 118.4(14) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
C84 C89 C88 128.3(15) . . ?
C84 C89 C94 112.6(13) . . ?
C88 C89 C94 119.0(13) . . ?
C93 C90 C91 112.2(15) . . ?
C93 C90 C87 118.1(17) . . ?
C91 C90 C87 113.7(13) . . ?
C93 C90 C92 100.8(14) . . ?
C91 C90 C92 102.0(15) . . ?
C87 C90 C92 107.8(12) . . ?
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 . . ?
C52 C94 C89 111.5(9) . . ?
C52 C94 H94A 109.3 . . ?
C89 C94 H94A 109.3 . . ?
C52 C94 H94B 109.3 . . ?
C89 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
O9 C101 C106 119.4(10) . . ?
O9 C101 C102 120.3(11) . . ?
C106 C101 C102 120.2(11) . . ?
C103 C102 C101 119.4(11) . . ?
C103 C102 C144 118.7(10) . . ?
C101 C102 C144 121.8(10) . . ?
C102 C103 C104 121.8(11) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C105 C104 C103 116.1(11) . . ?
C105 C104 C107 120.6(12) . . ?
C103 C104 C107 123.2(12) . . ?
C106 C105 C104 123.1(12) . . ?
C106 C105 H105 118.5 . . ?
C104 C105 H105 118.5 . . ?
C105 C106 C101 119.2(11) . . ?
C105 C106 C111 121.7(11) . . ?
C101 C106 C111 118.8(11) . . ?
C110 C107 C109 105.9(15) . . ?
C110 C107 C104 108.0(13) . . ?
C109 C107 C104 110.4(13) . . ?
C110 C107 C108 115.1(14) . . ?
C109 C107 C108 107.0(14) . . ?
C104 C107 C108 110.4(11) . . ?
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 110.8(9) . . ?
C106 C111 H11F 109.5 . . ?
C113 C111 H11F 109.5 . . ?
C106 C111 H11G 109.5 . . ?
C113 C111 H11G 109.5 . . ?
H11F C111 H11G 108.1 . . ?
O10 C112 C117 127.6(15) . . ?
O10 C112 C113 116.3(14) . . ?
C117 C112 C113 116.1(15) . . ?
C114 C113 C112 117.2(15) . . ?
C114 C113 C111 121.2(15) . . ?
C112 C113 C111 121.3(13) . . ?
C115 C114 C113 127.8(17) . . ?
C115 C114 H114 116.1 . . ?
C113 C114 H114 116.1 . . ?
C114 C115 C116 113.5(15) . . ?
C114 C115 C118 126.7(17) . . ?
C116 C115 C118 119.8(17) . . ?
C117 C116 C115 122.6(16) . . ?
C117 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C116 C117 C112 122.8(16) . . ?
C116 C117 C122 116.7(14) . . ?
C112 C117 C122 120.4(14) . . ?
C115 C118 C121 112.8(14) . . ?
C115 C118 C120 108.9(15) . . ?
C121 C118 C120 105.9(18) . . ?
C115 C118 C119 112.8(17) . . ?
C121 C118 C119 109.8(17) . . ?
C120 C118 C119 106.2(18) . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 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 112.0(10) . . ?
C117 C122 H12G 109.2 . . ?
C124 C122 H12G 109.2 . . ?
C117 C122 H12H 109.2 . . ?
C124 C122 H12H 109.2 . . ?
H12G C122 H12H 107.9 . . ?
O11 C123 C124 124.7(12) . . ?
O11 C123 C128 117.1(12) . . ?
C124 C123 C128 118.1(13) . . ?
C123 C124 C125 123.6(13) . . ?
C123 C124 C122 114.9(13) . . ?
C125 C124 C122 121.5(12) . . ?
C124 C125 C126 119.3(13) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C127 C126 C125 114.3(14) . . ?
C127 C126 C129 125.9(14) . . ?
C125 C126 C129 119.8(13) . . ?
C126 C127 C128 129.2(14) . . ?
C126 C127 H127 115.4 . . ?
C128 C127 H127 115.4 . . ?
C127 C128 C123 115.0(13) . . ?
C127 C128 C133 127.4(12) . . ?
C123 C128 C133 117.5(12) . . ?
C130 C129 C126 116.2(13) . . ?
C130 C129 C132 111.3(14) . . ?
C126 C129 C132 108.1(12) . . ?
C130 C129 C131 107.8(13) . . ?
C126 C129 C131 105.7(13) . . ?
C132 C129 C131 107.3(13) . . ?
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 . . ?
C128 C133 C135 111.8(10) . . ?
C128 C133 H13J 109.3 . . ?
C135 C133 H13J 109.3 . . ?
C128 C133 H13K 109.3 . . ?
C135 C133 H13K 109.3 . . ?
H13J C133 H13K 107.9 . . ?
O12 C134 C135 119.9(12) . . ?
O12 C134 C139 118.8(12) . . ?
C135 C134 C139 121.3(12) . . ?
C136 C135 C134 116.5(12) . . ?
C136 C135 C133 119.9(12) . . ?
C134 C135 C133 123.0(11) . . ?
C135 C136 C137 125.8(13) . . ?
C135 C136 H136 117.1 . . ?
C137 C136 H136 117.1 . . ?
C138 C137 C136 114.8(11) . . ?
C138 C137 C140 123.8(12) . . ?
C136 C137 C140 121.3(12) . . ?
C139 C138 C137 123.6(12) . . ?
C139 C138 H138 118.2 . . ?
C137 C138 H138 118.2 . . ?
C138 C139 C134 118.1(12) . . ?
C138 C139 C144 119.7(11) . . ?
C134 C139 C144 122.2(11) . . ?
C143 C140 C142 107.9(11) . . ?
C143 C140 C137 111.8(11) . . ?
C142 C140 C137 109.8(11) . . ?
C143 C140 C141 107.2(12) . . ?
C142 C140 C141 110.5(11) . . ?
C137 C140 C141 109.6(10) . . ?
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 . . ?
C139 C144 C102 113.2(10) . . ?
C139 C144 H14J 108.9 . . ?
C102 C144 H14J 108.9 . . ?
C139 C144 H14K 108.9 . . ?
C102 C144 H14K 108.9 . . ?
H14J C144 H14K 107.7 . . ?
N1 C151 C152 140(3) . . ?
N2 C153 C154 174(2) . . ?
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 . . ?
N3 C155 C156 176.2(18) . . ?
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 . . ?
N4 C157 C158 175.2(18) . . ?
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 C159 C160 173.0(19) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N6 C161 C162 178.2(19) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C151 N1 Sc3 155.2(19) . . ?
C153 N2 Sc3 149.4(13) . . ?
C155 N3 Sc3 171.8(13) . . ?
C1 O1 Sc1 122.0(7) . . ?
C1 O1 Na1 125.4(6) . . ?
Sc1 O1 Na1 100.3(3) . . ?
C12 O2 Sc1 133.3(7) . . ?
C12 O2 Sc4 122.8(7) . . ?
Sc1 O2 Sc4 101.5(3) . . ?
C23 O3 Sc3 138.0(7) . . ?
C23 O3 Sc1 118.4(7) . . ?
Sc3 O3 Sc1 102.0(3) . . ?
C34 O4 Sc1 168.5(8) . . ?
C51 O5 Sc2 134.5(7) . . ?
C51 O5 Sc1 123.2(7) . . ?
Sc2 O5 Sc1 100.8(4) . . ?
C62 O6 Sc3 141.4(7) . . ?
C62 O6 Sc2 116.8(7) . . ?
Sc3 O6 Sc2 99.5(3) . . ?
C73 O7 Sc2 172.0(8) . . ?
C84 O8 Sc2 121.3(6) . . ?
C84 O8 Na1 121.1(7) . . ?
Sc2 O8 Na1 99.6(3) . . ?
C101 O9 Sc4 134.2(7) . . ?
C101 O9 Sc2 122.4(6) . . ?
Sc4 O9 Sc2 100.6(3) . . ?
C112 O10 Sc3 141.7(7) . . ?
C112 O10 Sc4 117.1(6) . . ?
Sc3 O10 Sc4 100.7(4) . . ?
C123 O11 Sc4 171.7(8) . . ?
C134 O12 Sc4 121.0(7) . . ?
C134 O12 Na1 127.1(7) . . ?
Sc4 O12 Na1 100.3(3) . . ?
Sc1 O13 Sc4 110.3(3) . . ?
Sc1 O13 Sc2 108.9(4) . . ?
Sc4 O13 Sc2 109.3(3) . . ?
Sc1 O13 Sc3 109.7(3) . . ?
Sc4 O13 Sc3 110.8(4) . . ?
Sc2 O13 Sc3 107.8(3) . . ?
O4 Sc1 O13 149.1(3) . . ?
O4 Sc1 O2 124.9(3) . . ?
O13 Sc1 O2 74.8(3) . . ?
O4 Sc1 O3 83.7(3) . . ?
O13 Sc1 O3 72.1(3) . . ?
O2 Sc1 O3 89.5(3) . . ?
O4 Sc1 O1 85.2(3) . . ?
O13 Sc1 O1 123.0(3) . . ?
O2 Sc1 O1 84.2(3) . . ?
O3 Sc1 O1 160.9(3) . . ?
O4 Sc1 O5 102.0(3) . . ?
O13 Sc1 O5 73.5(3) . . ?
O2 Sc1 O5 129.1(3) . . ?
O3 Sc1 O5 116.5(3) . . ?
O1 Sc1 O5 81.0(3) . . ?
O4 Sc1 Sc2 136.0(3) . . ?
O13 Sc1 Sc2 35.8(2) . . ?
O2 Sc1 Sc2 99.1(2) . . ?
O3 Sc1 Sc2 98.0(2) . . ?
O1 Sc1 Sc2 100.7(2) . . ?
O5 Sc1 Sc2 38.3(2) . . ?
O4 Sc1 Sc4 161.1(3) . . ?
O13 Sc1 Sc4 34.9(2) . . ?
O2 Sc1 Sc4 40.8(2) . . ?
O3 Sc1 Sc4 83.9(2) . . ?
O1 Sc1 Sc4 102.5(2) . . ?
O5 Sc1 Sc4 96.3(2) . . ?
Sc2 Sc1 Sc4 60.09(7) . . ?
O4 Sc1 Sc3 115.0(2) . . ?
O13 Sc1 Sc3 35.6(2) . . ?
O2 Sc1 Sc3 89.4(2) . . ?
O3 Sc1 Sc3 38.6(2) . . ?
O1 Sc1 Sc3 158.5(2) . . ?
O5 Sc1 Sc3 87.3(2) . . ?
Sc2 Sc1 Sc3 59.99(7) . . ?
Sc4 Sc1 Sc3 60.75(7) . . ?
O4 Sc1 Na1 129.0(3) . . ?
O13 Sc1 Na1 78.6(2) . . ?
O2 Sc1 Na1 67.8(2) . . ?
O3 Sc1 Na1 146.8(2) . . ?
O1 Sc1 Na1 44.5(2) . . ?
O5 Sc1 Na1 67.7(2) . . ?
Sc2 Sc1 Na1 64.08(13) . . ?
Sc4 Sc1 Na1 63.02(13) . . ?
Sc3 Sc1 Na1 114.20(14) . . ?
O7 Sc2 O13 147.7(3) . . ?
O7 Sc2 O5 125.5(3) . . ?
O13 Sc2 O5 75.6(3) . . ?
O7 Sc2 O8 85.6(3) . . ?
O13 Sc2 O8 123.3(3) . . ?
O5 Sc2 O8 85.3(3) . . ?
O7 Sc2 O9 101.8(3) . . ?
O13 Sc2 O9 73.2(3) . . ?
O5 Sc2 O9 128.7(3) . . ?
O8 Sc2 O9 79.2(3) . . ?
O7 Sc2 O6 83.0(3) . . ?
O13 Sc2 O6 73.0(3) . . ?
O5 Sc2 O6 87.4(3) . . ?
O8 Sc2 O6 159.4(3) . . ?
O9 Sc2 O6 119.9(3) . . ?
O7 Sc2 Sc1 160.4(2) . . ?
O13 Sc2 Sc1 35.3(2) . . ?
O5 Sc2 Sc1 40.9(2) . . ?
O8 Sc2 Sc1 104.2(2) . . ?
O9 Sc2 Sc1 96.7(2) . . ?
O6 Sc2 Sc1 82.3(2) . . ?
O7 Sc2 Sc4 135.8(3) . . ?
O13 Sc2 Sc4 35.1(2) . . ?
O5 Sc2 Sc4 98.7(2) . . ?
O8 Sc2 Sc4 100.1(2) . . ?
O9 Sc2 Sc4 38.70(19) . . ?
O6 Sc2 Sc4 100.1(2) . . ?
Sc1 Sc2 Sc4 60.07(7) . . ?
O7 Sc2 Sc3 113.3(2) . . ?
O13 Sc2 Sc3 36.3(2) . . ?
O5 Sc2 Sc3 89.7(2) . . ?
O8 Sc2 Sc3 159.4(2) . . ?
O9 Sc2 Sc3 88.5(2) . . ?
O6 Sc2 Sc3 39.3(2) . . ?
Sc1 Sc2 Sc3 60.57(7) . . ?
Sc4 Sc2 Sc3 60.94(7) . . ?
O7 Sc2 Na1 130.4(3) . . ?
O13 Sc2 Na1 77.9(2) . . ?
O5 Sc2 Na1 67.9(2) . . ?
O8 Sc2 Na1 45.6(2) . . ?
O9 Sc2 Na1 66.4(2) . . ?
O6 Sc2 Na1 145.8(2) . . ?
Sc1 Sc2 Na1 63.55(12) . . ?
Sc4 Sc2 Na1 62.82(13) . . ?
Sc3 Sc2 Na1 114.24(13) . . ?
O13 Sc3 O10 72.7(3) . . ?
O13 Sc3 O3 71.9(3) . . ?
O10 Sc3 O3 115.1(3) . . ?
O13 Sc3 O6 74.2(3) . . ?
O10 Sc3 O6 111.0(3) . . ?
O3 Sc3 O6 109.1(3) . . ?
O13 Sc3 N1 130.8(3) . . ?
O10 Sc3 N1 84.0(3) . . ?
O3 Sc3 N1 80.5(3) . . ?
O6 Sc3 N1 154.7(3) . . ?
O13 Sc3 N2 134.0(3) . . ?
O10 Sc3 N2 78.7(3) . . ?
O3 Sc3 N2 154.1(3) . . ?
O6 Sc3 N2 83.7(3) . . ?
N1 Sc3 N2 79.3(3) . . ?
O13 Sc3 N3 133.7(4) . . ?
O10 Sc3 N3 153.4(4) . . ?
O3 Sc3 N3 81.9(3) . . ?
O6 Sc3 N3 79.5(3) . . ?
N1 Sc3 N3 78.8(4) . . ?
N2 Sc3 N3 78.4(4) . . ?
O13 Sc3 Sc2 35.82(19) . . ?
O10 Sc3 Sc2 81.6(2) . . ?
O3 Sc3 Sc2 98.3(2) . . ?
O6 Sc3 Sc2 41.12(19) . . ?
N1 Sc3 Sc2 163.4(2) . . ?
N2 Sc3 Sc2 105.6(3) . . ?
N3 Sc3 Sc2 117.5(3) . . ?
O13 Sc3 Sc1 34.64(19) . . ?
O10 Sc3 Sc1 100.4(2) . . ?
O3 Sc3 Sc1 39.4(2) . . ?
O6 Sc3 Sc1 82.5(2) . . ?
N1 Sc3 Sc1 115.8(2) . . ?
N2 Sc3 Sc1 164.8(3) . . ?
N3 Sc3 Sc1 105.3(3) . . ?
Sc2 Sc3 Sc1 59.45(7) . . ?
O13 Sc3 Sc4 34.1(2) . . ?
O10 Sc3 Sc4 41.3(2) . . ?
O3 Sc3 Sc4 83.15(19) . . ?
O6 Sc3 Sc4 100.3(2) . . ?
N1 Sc3 Sc4 104.1(2) . . ?
N2 Sc3 Sc4 117.5(3) . . ?
N3 Sc3 Sc4 164.1(3) . . ?
Sc2 Sc3 Sc4 59.39(7) . . ?
Sc1 Sc3 Sc4 59.19(7) . . ?
O11 Sc4 O13 140.9(3) . . ?
O11 Sc4 O9 132.5(4) . . ?
O13 Sc4 O9 75.6(3) . . ?
O11 Sc4 O12 88.8(3) . . ?
O13 Sc4 O12 124.6(3) . . ?
O9 Sc4 O12 85.3(3) . . ?
O11 Sc4 O2 96.9(4) . . ?
O13 Sc4 O2 71.7(3) . . ?
O9 Sc4 O2 128.5(3) . . ?
O12 Sc4 O2 82.0(3) . . ?
O11 Sc4 O10 83.8(3) . . ?
O13 Sc4 O10 70.4(3) . . ?
O9 Sc4 O10 85.7(3) . . ?
O12 Sc4 O10 159.6(3) . . ?
O2 Sc4 O10 117.8(3) . . ?
O11 Sc4 Sc1 128.9(3) . . ?
O13 Sc4 Sc1 34.9(2) . . ?
O9 Sc4 Sc1 98.4(2) . . ?
O12 Sc4 Sc1 101.5(2) . . ?
O2 Sc4 Sc1 37.7(2) . . ?
O10 Sc4 Sc1 97.9(2) . . ?
O11 Sc4 Sc2 162.6(3) . . ?
O13 Sc4 Sc2 35.6(2) . . ?
O9 Sc4 Sc2 40.7(2) . . ?
O12 Sc4 Sc2 104.7(2) . . ?
O2 Sc4 Sc2 95.8(2) . . ?
O10 Sc4 Sc2 79.8(2) . . ?
Sc1 Sc4 Sc2 59.84(7) . . ?
O11 Sc4 Sc3 109.3(2) . . ?
O13 Sc4 Sc3 35.1(2) . . ?
O9 Sc4 Sc3 88.84(19) . . ?
O12 Sc4 Sc3 159.6(3) . . ?
O2 Sc4 Sc3 86.52(19) . . ?
O10 Sc4 Sc3 38.0(2) . . ?
Sc1 Sc4 Sc3 60.06(7) . . ?
Sc2 Sc4 Sc3 59.68(7) . . ?
O11 Sc4 Na1 131.9(3) . . ?
O13 Sc4 Na1 79.4(3) . . ?
O9 Sc4 Na1 68.0(2) . . ?
O12 Sc4 Na1 45.3(3) . . ?
O2 Sc4 Na1 67.7(2) . . ?
O10 Sc4 Na1 144.2(3) . . ?
Sc1 Sc4 Na1 64.08(13) . . ?
Sc2 Sc4 Na1 64.41(13) . . ?
Sc3 Sc4 Na1 114.52(15) . . ?
N7 Na1 O1 105.6(6) . . ?
N7 Na1 O12 131.9(7) . . ?
O1 Na1 O12 104.3(3) . . ?
N7 Na1 O8 104.2(6) . . ?
O1 Na1 O8 104.4(3) . . ?
O12 Na1 O8 103.6(3) . . ?
N7 Na1 Sc4 166.1(6) . . ?
O1 Na1 Sc4 84.5(3) . . ?
O12 Na1 Sc4 34.43(17) . . ?
O8 Na1 Sc4 81.8(3) . . ?
N7 Na1 Sc1 139.3(6) . . ?
O1 Na1 Sc1 35.17(19) . . ?
O12 Na1 Sc1 81.9(2) . . ?
O8 Na1 Sc1 83.9(2) . . ?
Sc4 Na1 Sc1 52.89(12) . . ?
N7 Na1 Sc2 136.8(6) . . ?
O1 Na1 Sc2 82.0(2) . . ?
O12 Na1 Sc2 83.8(2) . . ?
O8 Na1 Sc2 34.84(19) . . ?
Sc4 Na1 Sc2 52.77(12) . . ?
Sc1 Na1 Sc2 52.37(11) . . ?
C163 N7 Na1 128(2) . . ?
N7 C163 C164 140(3) . . ?
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 O1 1.360(13) . ?
C1 C2 1.395(16) . ?
C1 C6 1.426(16) . ?
C2 C3 1.408(15) . ?
C2 C44 1.531(16) . ?
C3 C4 1.405(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(16) . ?
C4 C7 1.554(17) . ?
C5 C6 1.403(16) . ?
C5 H5 0.9500 . ?
C6 C11 1.512(16) . ?
C7 C10 1.506(16) . ?
C7 C8 1.555(17) . ?
C7 C9 1.562(17) . ?
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 1.531(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.352(13) . ?
C12 C13 1.362(15) . ?
C12 C17 1.415(16) . ?
C13 C14 1.440(16) . ?
C14 C15 1.379(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(16) . ?
C15 C18 1.495(19) . ?
C16 C17 1.468(16) . ?
C16 H16 0.9500 . ?
C17 C22 1.487(15) . ?
C18 C21 1.40(2) . ?
C18 C19 1.46(2) . ?
C18 C20 1.51(2) . ?
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 1.503(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.372(13) . ?
C23 C28 1.375(15) . ?
C23 C24 1.445(16) . ?
C24 C25 1.381(16) . ?
C25 C26 1.367(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(17) . ?
C26 C29 1.558(19) . ?
C27 C28 1.398(16) . ?
C27 H27 0.9500 . ?
C28 C33 1.558(16) . ?
C29 C30 1.491(19) . ?
C29 C32 1.539(18) . ?
C29 C31 1.55(2) . ?
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 1.518(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.350(13) . ?
C34 C35 1.361(15) . ?
C34 C39 1.393(16) . ?
C35 C36 1.399(16) . ?
C36 C37 1.379(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.414(15) . ?
C37 C40 1.500(18) . ?
C38 C39 1.388(15) . ?
C38 H38 0.9500 . ?
C39 C44 1.475(15) . ?
C40 C41 1.53(2) . ?
C40 C42 1.563(17) . ?
C40 C43 1.66(2) . ?
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 O5 1.347(14) . ?
C51 C52 1.356(17) . ?
C51 C56 1.469(17) . ?
C52 C53 1.361(16) . ?
C52 C94 1.553(16) . ?
C53 C54 1.424(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.432(18) . ?
C54 C57 1.51(2) . ?
C55 C56 1.362(16) . ?
C55 H55 0.9500 . ?
C56 C61 1.472(16) . ?
C57 C58 1.46(3) . ?
C57 C60 1.47(2) . ?
C57 C59 1.52(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 1.506(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O6 1.343(13) . ?
C62 C63 1.363(16) . ?
C62 C67 1.445(16) . ?
C63 C64 1.398(15) . ?
C64 C65 1.440(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.358(16) . ?
C65 C68 1.508(17) . ?
C66 C67 1.421(16) . ?
C66 H66 0.9500 . ?
C67 C72 1.485(15) . ?
C68 C70 1.535(18) . ?
C68 C71 1.566(17) . ?
C68 C69 1.568(17) . ?
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 1.552(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O7 1.328(12) . ?
C73 C74 1.394(15) . ?
C73 C78 1.425(15) . ?
C74 C75 1.353(15) . ?
C75 C76 1.399(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.445(16) . ?
C76 C79 1.517(17) . ?
C77 C78 1.329(14) . ?
C77 H77 0.9500 . ?
C78 C83 1.504(15) . ?
C79 C80 1.501(17) . ?
C79 C82 1.542(18) . ?
C79 C81 1.572(19) . ?
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 1.489(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C89 1.333(15) . ?
C84 O8 1.365(13) . ?
C84 C85 1.558(18) . ?
C85 C86 1.390(16) . ?
C86 C87 1.335(16) . ?
C86 H86 0.9500 . ?
C87 C88 1.446(18) . ?
C87 C90 1.471(19) . ?
C88 C89 1.381(16) . ?
C88 H88 0.9500 . ?
C89 C94 1.577(17) . ?
C90 C93 1.42(2) . ?
C90 C91 1.467(19) . ?
C90 C92 1.63(2) . ?
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 1.383(12) . ?
C101 C106 1.393(15) . ?
C101 C102 1.401(14) . ?
C102 C103 1.383(14) . ?
C102 C144 1.541(15) . ?
C103 C104 1.418(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.401(15) . ?
C104 C107 1.512(17) . ?
C105 C106 1.376(15) . ?
C105 H105 0.9500 . ?
C106 C111 1.506(15) . ?
C107 C110 1.50(2) . ?
C107 C109 1.51(2) . ?
C107 C108 1.581(18) . ?
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 1.512(17) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.363(15) . ?
C112 C117 1.381(17) . ?
C112 C113 1.493(19) . ?
C113 C114 1.371(17) . ?
C114 C115 1.367(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.435(19) . ?
C115 C118 1.47(2) . ?
C116 C117 1.381(17) . ?
C116 H116 0.9500 . ?
C117 C122 1.544(17) . ?
C118 C121 1.48(2) . ?
C118 C120 1.53(2) . ?
C118 C119 1.59(3) . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 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 1.546(16) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 O11 1.298(13) . ?
C123 C124 1.379(16) . ?
C123 C128 1.449(16) . ?
C124 C125 1.389(16) . ?
C125 C126 1.442(17) . ?
C125 H125 0.9500 . ?
C126 C127 1.364(16) . ?
C126 C129 1.537(18) . ?
C127 C128 1.373(16) . ?
C127 H127 0.9500 . ?
C128 C133 1.469(16) . ?
C129 C130 1.503(19) . ?
C129 C132 1.56(2) . ?
C129 C131 1.58(2) . ?
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 1.492(15) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 O12 1.385(13) . ?
C134 C135 1.389(16) . ?
C134 C139 1.416(16) . ?
C135 C136 1.376(15) . ?
C136 C137 1.393(15) . ?
C136 H136 0.9500 . ?
C137 C138 1.392(15) . ?
C137 C140 1.524(16) . ?
C138 C139 1.377(15) . ?
C138 H138 0.9500 . ?
C139 C144 1.508(15) . ?
C140 C143 1.485(16) . ?
C140 C142 1.509(16) . ?
C140 C141 1.526(16) . ?
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 . ?
C151 N1 1.166(17) . ?
C151 C152 1.66(2) . ?
C153 N2 1.108(14) . ?
C153 C154 1.589(17) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C155 N3 1.111(12) . ?
C155 C156 1.564(15) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 N4 1.159(17) . ?
C157 C158 1.410(18) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 N5 1.171(19) . ?
C159 C160 1.457(19) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 N6 1.23(2) . ?
C161 C162 1.54(2) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
N1 Sc3 2.237(9) . ?
N2 Sc3 2.247(11) . ?
N3 Sc3 2.291(11) . ?
O1 Sc1 2.208(8) . ?
O1 Na1 2.688(11) . ?
O2 Sc1 2.087(8) . ?
O2 Sc4 2.231(8) . ?
O3 Sc3 2.152(8) . ?
O3 Sc1 2.191(8) . ?
O4 Sc1 1.901(8) . ?
O5 Sc2 2.107(8) . ?
O5 Sc1 2.224(8) . ?
O6 Sc3 2.157(8) . ?
O6 Sc2 2.237(7) . ?
O7 Sc2 1.861(8) . ?
O8 Sc2 2.195(8) . ?
O8 Na1 2.745(11) . ?
O9 Sc4 2.128(8) . ?
O9 Sc2 2.218(8) . ?
O10 Sc3 2.128(8) . ?
O10 Sc4 2.284(8) . ?
O11 Sc4 1.858(9) . ?
O12 Sc4 2.148(7) . ?
O12 Na1 2.700(12) . ?
O13 Sc1 2.038(7) . ?
O13 Sc4 2.039(7) . ?
O13 Sc2 2.063(8) . ?
O13 Sc3 2.089(7) . ?
Sc1 Sc2 3.337(3) . ?
Sc1 Sc4 3.345(4) . ?
Sc1 Sc3 3.375(3) . ?
Sc1 Na1 3.772(8) . ?
Sc2 Sc4 3.345(4) . ?
Sc2 Sc3 3.355(3) . ?
Sc2 Na1 3.789(8) . ?
Sc3 Sc4 3.397(3) . ?
Sc4 Na1 3.737(8) . ?
Na1 N7 2.59(2) . ?
N7 C163 1.165(18) . ?
C163 C164 1.64(2) . ?
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
O1 C1 C2 C3 177.9(11) . . . . ?
C6 C1 C2 C3 5.2(19) . . . . ?
O1 C1 C2 C44 -3.4(19) . . . . ?
C6 C1 C2 C44 -176.1(11) . . . . ?
C1 C2 C3 C4 -1.1(19) . . . . ?
C44 C2 C3 C4 -180.0(11) . . . . ?
C2 C3 C4 C5 -1.3(19) . . . . ?
C2 C3 C4 C7 -178.6(12) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 176.8(12) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C4 C5 C6 C11 -171.5(12) . . . . ?
O1 C1 C6 C5 -179.5(10) . . . . ?
C2 C1 C6 C5 -6.7(18) . . . . ?
O1 C1 C6 C11 -3.7(18) . . . . ?
C2 C1 C6 C11 169.1(11) . . . . ?
C5 C4 C7 C10 -5.7(18) . . . . ?
C3 C4 C7 C10 171.5(12) . . . . ?
C5 C4 C7 C8 -126.4(14) . . . . ?
C3 C4 C7 C8 50.8(17) . . . . ?
C5 C4 C7 C9 117.0(14) . . . . ?
C3 C4 C7 C9 -65.8(14) . . . . ?
C5 C6 C11 C13 79.4(13) . . . . ?
C1 C6 C11 C13 -96.3(14) . . . . ?
O2 C12 C13 C14 -178.7(11) . . . . ?
C17 C12 C13 C14 -0.7(18) . . . . ?
O2 C12 C13 C11 9.0(18) . . . . ?
C17 C12 C13 C11 -173.0(11) . . . . ?
C6 C11 C13 C12 85.5(14) . . . . ?
C6 C11 C13 C14 -86.8(13) . . . . ?
C12 C13 C14 C15 2.7(19) . . . . ?
C11 C13 C14 C15 175.2(12) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C14 C15 C18 -178.5(13) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C18 C15 C16 C17 178.2(13) . . . . ?
O2 C12 C17 C16 178.4(10) . . . . ?
C13 C12 C17 C16 0.3(18) . . . . ?
O2 C12 C17 C22 -6.6(18) . . . . ?
C13 C12 C17 C22 175.3(11) . . . . ?
C15 C16 C17 C12 -1.9(19) . . . . ?
C15 C16 C17 C22 -177.1(12) . . . . ?
C16 C15 C18 C21 60(2) . . . . ?
C14 C15 C18 C21 -125.7(18) . . . . ?
C16 C15 C18 C19 -54(2) . . . . ?
C14 C15 C18 C19 120.3(16) . . . . ?
C16 C15 C18 C20 -169.0(15) . . . . ?
C14 C15 C18 C20 5(2) . . . . ?
C12 C17 C22 C24 -90.4(15) . . . . ?
C16 C17 C22 C24 84.5(15) . . . . ?
O3 C23 C24 C25 -174.4(10) . . . . ?
C28 C23 C24 C25 2.9(17) . . . . ?
O3 C23 C24 C22 12.4(17) . . . . ?
C28 C23 C24 C22 -170.2(11) . . . . ?
C17 C22 C24 C25 -77.6(15) . . . . ?
C17 C22 C24 C23 95.4(14) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C22 C24 C25 C26 175.5(12) . . . . ?
C24 C25 C26 C27 -8(2) . . . . ?
C24 C25 C26 C29 177.4(13) . . . . ?
C25 C26 C27 C28 9.8(19) . . . . ?
C29 C26 C27 C28 -176.1(12) . . . . ?
O3 C23 C28 C27 175.8(11) . . . . ?
C24 C23 C28 C27 -1.3(18) . . . . ?
O3 C23 C28 C33 -8.2(18) . . . . ?
C24 C23 C28 C33 174.8(10) . . . . ?
C26 C27 C28 C23 -5.3(19) . . . . ?
C26 C27 C28 C33 178.5(11) . . . . ?
C25 C26 C29 C30 64.2(19) . . . . ?
C27 C26 C29 C30 -109.7(16) . . . . ?
C25 C26 C29 C32 -172.4(13) . . . . ?
C27 C26 C29 C32 14(2) . . . . ?
C25 C26 C29 C31 -52.1(18) . . . . ?
C27 C26 C29 C31 134.1(15) . . . . ?
C23 C28 C33 C35 -97.4(13) . . . . ?
C27 C28 C33 C35 78.8(14) . . . . ?
O4 C34 C35 C36 178.2(11) . . . . ?
C39 C34 C35 C36 -4.9(19) . . . . ?
O4 C34 C35 C33 -1.8(18) . . . . ?
C39 C34 C35 C33 175.1(12) . . . . ?
C28 C33 C35 C34 64.2(15) . . . . ?
C28 C33 C35 C36 -115.8(13) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C33 C35 C36 C37 -177.9(13) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C35 C36 C37 C40 179.3(14) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C40 C37 C38 C39 178.6(13) . . . . ?
C37 C38 C39 C34 1.4(19) . . . . ?
C37 C38 C39 C44 176.4(12) . . . . ?
O4 C34 C39 C38 -179.8(10) . . . . ?
C35 C34 C39 C38 3.1(19) . . . . ?
O4 C34 C39 C44 5.2(18) . . . . ?
C35 C34 C39 C44 -171.8(11) . . . . ?
C36 C37 C40 C41 -124.3(17) . . . . ?
C38 C37 C40 C41 53.0(18) . . . . ?
C36 C37 C40 C42 -4(2) . . . . ?
C38 C37 C40 C42 173.8(13) . . . . ?
C36 C37 C40 C43 113.1(16) . . . . ?
C38 C37 C40 C43 -69.6(18) . . . . ?
C38 C39 C44 C2 117.3(13) . . . . ?
C34 C39 C44 C2 -68.0(15) . . . . ?
C1 C2 C44 C39 106.0(14) . . . . ?
C3 C2 C44 C39 -75.2(14) . . . . ?
O5 C51 C52 C53 -173.1(12) . . . . ?
C56 C51 C52 C53 3.9(19) . . . . ?
O5 C51 C52 C94 8.4(19) . . . . ?
C56 C51 C52 C94 -174.6(10) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C94 C52 C53 C54 177.8(13) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C52 C53 C54 C57 -178.6(17) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C57 C54 C55 C56 178.2(17) . . . . ?
C54 C55 C56 C51 2(2) . . . . ?
C54 C55 C56 C61 -173.3(13) . . . . ?
O5 C51 C56 C55 173.1(11) . . . . ?
C52 C51 C56 C55 -4.2(18) . . . . ?
O5 C51 C56 C61 -12.0(17) . . . . ?
C52 C51 C56 C61 170.7(11) . . . . ?
C53 C54 C57 C58 52(3) . . . . ?
C55 C54 C57 C58 -125(2) . . . . ?
C53 C54 C57 C60 176(2) . . . . ?
C55 C54 C57 C60 0(3) . . . . ?
C53 C54 C57 C59 -64(3) . . . . ?
C55 C54 C57 C59 119(2) . . . . ?
C55 C56 C61 C63 91.1(15) . . . . ?
C51 C56 C61 C63 -83.6(15) . . . . ?
O6 C62 C63 C64 -177.5(11) . . . . ?
C67 C62 C63 C64 1.7(19) . . . . ?
O6 C62 C63 C61 7.5(19) . . . . ?
C67 C62 C63 C61 -173.2(11) . . . . ?
C56 C61 C63 C62 101.0(15) . . . . ?
C56 C61 C63 C64 -74.4(14) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C61 C63 C64 C65 174.6(11) . . . . ?
C63 C64 C65 C66 -2.1(18) . . . . ?
C63 C64 C65 C68 -176.0(12) . . . . ?
C64 C65 C66 C67 4(2) . . . . ?
C68 C65 C66 C67 177.5(12) . . . . ?
C65 C66 C67 C62 -3(2) . . . . ?
C65 C66 C67 C72 -178.9(12) . . . . ?
O6 C62 C67 C66 179.3(11) . . . . ?
C63 C62 C67 C66 0.0(17) . . . . ?
O6 C62 C67 C72 -5.2(18) . . . . ?
C63 C62 C67 C72 175.6(11) . . . . ?
C66 C65 C68 C70 -121.4(15) . . . . ?
C64 C65 C68 C70 51.8(16) . . . . ?
C66 C65 C68 C71 -0.7(19) . . . . ?
C64 C65 C68 C71 172.5(11) . . . . ?
C66 C65 C68 C69 118.6(14) . . . . ?
C64 C65 C68 C69 -68.3(15) . . . . ?
C66 C67 C72 C74 74.0(13) . . . . ?
C62 C67 C72 C74 -101.5(13) . . . . ?
O7 C73 C74 C75 178.7(12) . . . . ?
C78 C73 C74 C75 -2.2(19) . . . . ?
O7 C73 C74 C72 -4.8(17) . . . . ?
C78 C73 C74 C72 174.3(11) . . . . ?
C67 C72 C74 C75 -115.2(13) . . . . ?
C67 C72 C74 C73 68.4(14) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C72 C74 C75 C76 -178.0(12) . . . . ?
C74 C75 C76 C77 4(2) . . . . ?
C74 C75 C76 C79 -175.7(14) . . . . ?
C75 C76 C77 C78 -3(2) . . . . ?
C79 C76 C77 C78 176.7(13) . . . . ?
C76 C77 C78 C73 0(2) . . . . ?
C76 C77 C78 C83 178.1(12) . . . . ?
O7 C73 C78 C77 -177.8(12) . . . . ?
C74 C73 C78 C77 3.2(18) . . . . ?
O7 C73 C78 C83 3.6(17) . . . . ?
C74 C73 C78 C83 -175.5(11) . . . . ?
C75 C76 C79 C80 -4(2) . . . . ?
C77 C76 C79 C80 176.3(13) . . . . ?
C75 C76 C79 C82 -126.8(15) . . . . ?
C77 C76 C79 C82 53.5(19) . . . . ?
C75 C76 C79 C81 114.2(15) . . . . ?
C77 C76 C79 C81 -65.6(17) . . . . ?
C77 C78 C83 C85 108.2(15) . . . . ?
C73 C78 C83 C85 -73.3(15) . . . . ?
C78 C83 C85 C86 -71.8(14) . . . . ?
C78 C83 C85 C84 108.8(12) . . . . ?
C89 C84 C85 C86 1.6(14) . . . . ?
O8 C84 C85 C86 -179.2(9) . . . . ?
C89 C84 C85 C83 -179.0(10) . . . . ?
O8 C84 C85 C83 0.2(15) . . . . ?
C83 C85 C86 C87 -177.0(12) . . . . ?
C84 C85 C86 C87 2.4(18) . . . . ?
C85 C86 C87 C88 -3.7(19) . . . . ?
C85 C86 C87 C90 175.6(12) . . . . ?
C86 C87 C88 C89 1.0(17) . . . . ?
C90 C87 C88 C89 -178.3(11) . . . . ?
O8 C84 C89 C88 176.7(11) . . . . ?
C85 C84 C89 C88 -4.3(17) . . . . ?
O8 C84 C89 C94 -7.6(17) . . . . ?
C85 C84 C89 C94 171.3(9) . . . . ?
C87 C88 C89 C84 3.2(19) . . . . ?
C87 C88 C89 C94 -172.3(10) . . . . ?
C86 C87 C90 C93 -171.1(16) . . . . ?
C88 C87 C90 C93 8(2) . . . . ?
C86 C87 C90 C91 54.3(19) . . . . ?
C88 C87 C90 C91 -126.4(15) . . . . ?
C86 C87 C90 C92 -57.9(17) . . . . ?
C88 C87 C90 C92 121.3(15) . . . . ?
C51 C52 C94 C89 87.8(14) . . . . ?
C53 C52 C94 C89 -90.8(14) . . . . ?
C84 C89 C94 C52 -95.9(13) . . . . ?
C88 C89 C94 C52 80.3(14) . . . . ?
O9 C101 C102 C103 -175.0(11) . . . . ?
C106 C101 C102 C103 1.1(18) . . . . ?
O9 C101 C102 C144 9.8(18) . . . . ?
C106 C101 C102 C144 -174.1(11) . . . . ?
C101 C102 C103 C104 2.7(19) . . . . ?
C144 C102 C103 C104 178.0(12) . . . . ?
C102 C103 C104 C105 -5.1(19) . . . . ?
C102 C103 C104 C107 177.5(14) . . . . ?
C103 C104 C105 C106 4(2) . . . . ?
C107 C104 C105 C106 -178.6(14) . . . . ?
C104 C105 C106 C101 0(2) . . . . ?
C104 C105 C106 C111 -174.3(12) . . . . ?
O9 C101 C106 C105 173.9(11) . . . . ?
C102 C101 C106 C105 -2.2(19) . . . . ?
O9 C101 C106 C111 -12.0(17) . . . . ?
C102 C101 C106 C111 171.8(11) . . . . ?
C105 C104 C107 C110 70(2) . . . . ?
C103 C104 C107 C110 -112.4(17) . . . . ?
C105 C104 C107 C109 -45.0(19) . . . . ?
C103 C104 C107 C109 132.2(15) . . . . ?
C105 C104 C107 C108 -163.1(13) . . . . ?
C103 C104 C107 C108 14(2) . . . . ?
C105 C106 C111 C113 86.7(15) . . . . ?
C101 C106 C111 C113 -87.2(15) . . . . ?
O10 C112 C113 C114 -179.0(10) . . . . ?
C117 C112 C113 C114 2.0(17) . . . . ?
O10 C112 C113 C111 6.7(16) . . . . ?
C117 C112 C113 C111 -172.3(10) . . . . ?
C106 C111 C113 C114 -70.6(14) . . . . ?
C106 C111 C113 C112 103.5(13) . . . . ?
C112 C113 C114 C115 0.0(19) . . . . ?
C111 C113 C114 C115 174.4(12) . . . . ?
C113 C114 C115 C116 -2(2) . . . . ?
C113 C114 C115 C118 179.7(13) . . . . ?
C114 C115 C116 C117 1.0(19) . . . . ?
C118 C115 C116 C117 179.9(12) . . . . ?
C115 C116 C117 C112 1(2) . . . . ?
C115 C116 C117 C122 -174.9(11) . . . . ?
O10 C112 C117 C116 178.6(11) . . . . ?
C113 C112 C117 C116 -2.6(18) . . . . ?
O10 C112 C117 C122 -5.5(19) . . . . ?
C113 C112 C117 C122 173.3(10) . . . . ?
C114 C115 C118 C121 131.6(18) . . . . ?
C116 C115 C118 C121 -47(2) . . . . ?
C114 C115 C118 C120 -111(2) . . . . ?
C116 C115 C118 C120 70(2) . . . . ?
C114 C115 C118 C119 7(2) . . . . ?
C116 C115 C118 C119 -172.3(17) . . . . ?
C116 C117 C122 C124 74.6(15) . . . . ?
C112 C117 C122 C124 -101.5(14) . . . . ?
O11 C123 C124 C125 170.1(12) . . . . ?
C128 C123 C124 C125 -8(2) . . . . ?
O11 C123 C124 C122 -6.7(19) . . . . ?
C128 C123 C124 C122 175.6(10) . . . . ?
C117 C122 C124 C123 77.8(15) . . . . ?
C117 C122 C124 C125 -99.1(15) . . . . ?
C123 C124 C125 C126 4(2) . . . . ?
C122 C124 C125 C126 -179.8(12) . . . . ?
C124 C125 C126 C127 1.4(19) . . . . ?
C124 C125 C126 C129 -177.8(13) . . . . ?
C125 C126 C127 C128 -2(2) . . . . ?
C129 C126 C127 C128 177.0(14) . . . . ?
C126 C127 C128 C123 -2(2) . . . . ?
C126 C127 C128 C133 -177.5(13) . . . . ?
O11 C123 C128 C127 -171.4(11) . . . . ?
C124 C123 C128 C127 6.5(17) . . . . ?
O11 C123 C128 C133 4.8(16) . . . . ?
C124 C123 C128 C133 -177.3(11) . . . . ?
C127 C126 C129 C130 -171.5(14) . . . . ?
C125 C126 C129 C130 8(2) . . . . ?
C127 C126 C129 C132 -46(2) . . . . ?
C125 C126 C129 C132 133.5(14) . . . . ?
C127 C126 C129 C131 68.9(18) . . . . ?
C125 C126 C129 C131 -111.9(15) . . . . ?
C127 C128 C133 C135 92.2(15) . . . . ?
C123 C128 C133 C135 -83.5(13) . . . . ?
O12 C134 C135 C136 -176.8(10) . . . . ?
C139 C134 C135 C136 1.1(18) . . . . ?
O12 C134 C135 C133 11.5(18) . . . . ?
C139 C134 C135 C133 -170.5(11) . . . . ?
C128 C133 C135 C136 -69.7(14) . . . . ?
C128 C133 C135 C134 101.7(14) . . . . ?
C134 C135 C136 C137 -1.7(19) . . . . ?
C133 C135 C136 C137 170.2(11) . . . . ?
C135 C136 C137 C138 1.9(18) . . . . ?
C135 C136 C137 C140 178.1(11) . . . . ?
C136 C137 C138 C139 -1.6(18) . . . . ?
C140 C137 C138 C139 -177.6(11) . . . . ?
C137 C138 C139 C134 1.1(18) . . . . ?
C137 C138 C139 C144 -176.8(11) . . . . ?
O12 C134 C139 C138 177.1(10) . . . . ?
C135 C134 C139 C138 -0.9(18) . . . . ?
O12 C134 C139 C144 -5.0(17) . . . . ?
C135 C134 C139 C144 177.0(11) . . . . ?
C138 C137 C140 C143 -12.9(18) . . . . ?
C136 C137 C140 C143 171.3(12) . . . . ?
C138 C137 C140 C142 106.8(14) . . . . ?
C136 C137 C140 C142 -69.0(16) . . . . ?
C138 C137 C140 C141 -131.6(13) . . . . ?
C136 C137 C140 C141 52.5(15) . . . . ?
C138 C139 C144 C102 81.8(13) . . . . ?
C134 C139 C144 C102 -96.0(13) . . . . ?
C103 C102 C144 C139 -91.5(14) . . . . ?
C101 C102 C144 C139 83.8(14) . . . . ?
C152 C151 N1 Sc3 -49(9) . . . . ?
C2 C1 O1 Sc1 -80.2(14) . . . . ?
C6 C1 O1 Sc1 92.5(11) . . . . ?
C2 C1 O1 Na1 145.0(9) . . . . ?
C6 C1 O1 Na1 -42.3(15) . . . . ?
C13 C12 O2 Sc1 -93.5(13) . . . . ?
C17 C12 O2 Sc1 88.4(14) . . . . ?
C13 C12 O2 Sc4 107.6(12) . . . . ?
C17 C12 O2 Sc4 -70.5(12) . . . . ?
C28 C23 O3 Sc3 -108.2(14) . . . . ?
C24 C23 O3 Sc3 68.9(14) . . . . ?
C28 C23 O3 Sc1 89.6(12) . . . . ?
C24 C23 O3 Sc1 -93.3(11) . . . . ?
C35 C34 O4 Sc1 88(4) . . . . ?
C39 C34 O4 Sc1 -89(4) . . . . ?
C52 C51 O5 Sc2 -88.3(14) . . . . ?
C56 C51 O5 Sc2 94.7(12) . . . . ?
C52 C51 O5 Sc1 108.9(13) . . . . ?
C56 C51 O5 Sc1 -68.1(12) . . . . ?
C63 C62 O6 Sc3 68.6(18) . . . . ?
C67 C62 O6 Sc3 -110.6(12) . . . . ?
C63 C62 O6 Sc2 -90.2(12) . . . . ?
C67 C62 O6 Sc2 90.6(11) . . . . ?
C89 C84 O8 Sc2 92.2(13) . . . . ?
C85 C84 O8 Sc2 -86.8(10) . . . . ?
C89 C84 O8 Na1 -34.3(16) . . . . ?
C85 C84 O8 Na1 146.8(7) . . . . ?
C106 C101 O9 Sc4 94.4(12) . . . . ?
C102 C101 O9 Sc4 -89.5(13) . . . . ?
C106 C101 O9 Sc2 -62.9(13) . . . . ?
C102 C101 O9 Sc2 113.3(10) . . . . ?
C117 C112 O10 Sc3 -105.0(15) . . . . ?
C113 C112 O10 Sc3 76.2(17) . . . . ?
C117 C112 O10 Sc4 85.9(14) . . . . ?
C113 C112 O10 Sc4 -93.0(10) . . . . ?
C135 C134 O12 Sc4 -86.6(12) . . . . ?
C139 C134 O12 Sc4 95.5(12) . . . . ?
C135 C134 O12 Na1 137.8(10) . . . . ?
C139 C134 O12 Na1 -40.2(14) . . . . ?
Na1 N7 C163 C164 175(3) . . . . ?
