# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Sc3NC80dimer_cryptNa
_database_code_depnum_ccdc_archive 'CCDC 1487746'
_audit_update_record             
;
2016-06-25 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'salt of triscandiumnitride endofullerene C80 with sodium cryptand cation'
_chemical_name_common            no
_chemical_melting_point          'not measured'

_chemical_formula_moiety         
'C160 N2 Sc6, 2(C18 H36 N2 Na O6), 2.5(C6 H4 Cl2)'
_chemical_formula_sum            'C211 H82 Cl5 N6 Na2 O12 Sc6'
_chemical_formula_weight         3385.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   15.1344(9)
_cell_length_b                   20.6079(13)
_cell_length_c                   21.8351(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.019(6)
_cell_angle_gamma                90
_cell_volume                     6810.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    5473
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.69

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             3438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 Crystal sample was weak diffracting. High angle diffraction spots could not 
 be detected, resulting in low data/parameters ratio.
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'w scans'
_diffrn_reflns_number            50523
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         24.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.879
_reflns_number_total             10825
_reflns_number_gt                5385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10825
_refine_ls_number_parameters     1935
_refine_ls_number_restraints     35972
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.1401
_refine_ls_wR_factor_ref         0.3943
_refine_ls_wR_factor_gt          0.3451
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
N3 N 0.0025(15) 0.6950(4) 0.1493(4) 0.0233(17) Uani 0.442(4) 1 d D U P A 1
Sc7 Sc 0.0110(7) 0.7704(2) 0.2106(2) 0.0293(9) Uani 0.442(4) 1 d D U P A 1
Sc8 Sc -0.0158(7) 0.5972(2) 0.1636(2) 0.0296(9) Uani 0.442(4) 1 d D U P A 1
Sc9 Sc -0.0136(6) 0.6925(3) 0.05584(19) 0.0279(10) Uani 0.442(4) 1 d D U P A 1
N2 N 0.0116(14) 0.6986(5) 0.1489(4) 0.0259(12) Uani 0.365(4) 1 d D U P B 2
Sc4 Sc -0.0345(6) 0.7698(3) 0.2064(3) 0.0277(10) Uani 0.365(4) 1 d D U P B 2
Sc5 Sc 0.0348(7) 0.6015(3) 0.1642(3) 0.0289(11) Uani 0.365(4) 1 d D U P B 2
Sc6 Sc 0.0270(6) 0.6951(4) 0.0554(2) 0.0287(11) Uani 0.365(4) 1 d D U P B 2
N1 N -0.0166(19) 0.6987(7) 0.1519(6) 0.0259(12) Uani 0.193(4) 1 d D U P C 3
Sc1 Sc 0.0552(10) 0.7653(5) 0.2010(5) 0.0307(12) Uani 0.193(4) 1 d D U P C 3
Sc2 Sc -0.0549(10) 0.6055(5) 0.1731(5) 0.0317(12) Uani 0.193(4) 1 d D U P C 3
Sc3 Sc -0.0584(10) 0.6967(6) 0.0623(4) 0.0331(12) Uani 0.193(4) 1 d D U P C 3
C309 C -0.0007(10) 0.5318(5) 0.0227(5) 0.0418(11) Uani 0.442(4) 1 d D U P A 1
C301 C 0.0940(7) 0.5551(8) 0.0403(6) 0.0398(12) Uani 0.442(4) 1 d D U P A 1
C308 C -0.0480(7) 0.5930(8) -0.0037(7) 0.0418(11) Uani 0.442(4) 1 d D U P A 1
C310 C -0.0470(7) 0.5162(8) 0.0849(7) 0.0434(11) Uani 0.442(4) 1 d D U P A 1
C302 C 0.1374(9) 0.5338(9) 0.0945(4) 0.0413(14) Uani 0.442(4) 1 d D U P A 1
C303 C 0.2056(12) 0.5809(6) 0.1010(4) 0.0372(19) Uani 0.442(4) 1 d D U P A 1
C304 C 0.2065(11) 0.6241(5) 0.0501(5) 0.0378(16) Uani 0.442(4) 1 d D U P A 1
C305 C 0.1360(9) 0.6076(5) 0.0092(8) 0.0383(13) Uani 0.442(4) 1 d D U P A 1
C306 C 0.0882(7) 0.6569(5) -0.0230(7) 0.0384(12) Uani 0.442(4) 1 d D U P A 1
C307 C -0.0043(8) 0.6457(5) -0.0373(8) 0.0411(11) Uani 0.442(4) 1 d D U P A 1
C311 C -0.0021(8) 0.4928(8) 0.1399(5) 0.0442(11) Uani 0.442(4) 1 d D U P A 1
C312 C 0.0907(7) 0.5088(8) 0.1466(4) 0.0429(12) Uani 0.442(4) 1 d D U P A 1
C313 C 0.1242(7) 0.5239(8) 0.2070(5) 0.0464(13) Uani 0.442(4) 1 d D U P A 1
C314 C 0.1903(13) 0.5735(6) 0.2139(4) 0.0420(16) Uani 0.442(4) 1 d D U P A 1
C315 C 0.2310(11) 0.6032(6) 0.1614(4) 0.0392(19) Uani 0.442(4) 1 d D U P A 1
C316 C 0.2694(11) 0.6668(7) 0.1667(4) 0.0456(18) Uani 0.442(4) 1 d D U P A 1
C317 C 0.2696(11) 0.7105(5) 0.1159(6) 0.0464(19) Uani 0.442(4) 1 d D U P A 1
C318 C 0.2312(10) 0.6913(5) 0.0579(5) 0.0380(19) Uani 0.442(4) 1 d D U P A 1
C319 C 0.1920(12) 0.7394(5) 0.0192(5) 0.0389(16) Uani 0.442(4) 1 d D U P A 1
C320 C 0.1207(7) 0.7227(5) -0.0219(8) 0.0413(13) Uani 0.442(4) 1 d D U P A 1
C321 C 0.0597(7) 0.7764(5) -0.0228(9) 0.0430(13) Uani 0.442(4) 1 d D U P A 1
C322 C -0.0338(7) 0.7643(5) -0.0248(8) 0.0430(13) Uani 0.442(4) 1 d D U P A 1
C323 C -0.0654(6) 0.6991(6) -0.0348(9) 0.0438(12) Uani 0.442(4) 1 d D U P A 1
C324 C -0.1465(11) 0.6778(5) -0.0071(6) 0.0450(13) Uani 0.442(4) 1 d D U P A 1
C325 C -0.1370(12) 0.6109(7) 0.0106(6) 0.0435(12) Uani 0.442(4) 1 d D U P A 1
C326 C -0.1774(9) 0.5875(6) 0.0661(6) 0.0452(13) Uani 0.442(4) 1 d D U P A 1
C327 C -0.1352(12) 0.5354(7) 0.0990(6) 0.0448(12) Uani 0.442(4) 1 d D U P A 1
C328 C -0.1425(11) 0.5307(7) 0.1640(5) 0.0448(12) Uani 0.442(4) 1 d D U P A 1
C329 C -0.0620(7) 0.5060(8) 0.1894(7) 0.0447(12) Uani 0.442(4) 1 d D U P A 1
C330 C -0.0298(7) 0.5308(8) 0.2471(6) 0.0437(13) Uani 0.442(4) 1 d D U P A 1
C331 C 0.0639(7) 0.5362(8) 0.2567(6) 0.0462(13) Uani 0.442(4) 1 d D U P A 1
C332 C 0.0977(7) 0.5885(5) 0.2940(9) 0.0463(14) Uani 0.442(4) 1 d D U P A 1
C333 C 0.1808(11) 0.6099(5) 0.2697(6) 0.046(2) Uani 0.442(4) 1 d D U P A 1
C334 C 0.2020(10) 0.6783(5) 0.2699(6) 0.0417(17) Uani 0.442(4) 1 d D U P A 1
C335 C 0.2542(10) 0.7049(5) 0.2213(7) 0.0450(18) Uani 0.442(4) 1 d D U P A 1
C336 C 0.2453(9) 0.7725(7) 0.2051(6) 0.0444(16) Uani 0.442(4) 1 d D U P A 1
C337 C 0.2521(10) 0.7745(7) 0.1394(5) 0.0428(16) Uani 0.442(4) 1 d D U P A 1
C338 C 0.1994(11) 0.8192(7) 0.1045(5) 0.0424(14) Uani 0.442(4) 1 d D U P A 1
C339 C 0.1766(11) 0.8041(7) 0.0423(4) 0.0422(16) Uani 0.442(4) 1 d D U P A 1
C340 C 0.0943(7) 0.8264(9) 0.0169(6) 0.0440(13) Uani 0.442(4) 1 d D U P A 1
C341 C -0.0910(7) 0.8484(7) 0.2647(6) 0.0398(12) Uani 0.442(4) 1 d D U P A 1
C342 C -0.1347(8) 0.8617(9) 0.2073(4) 0.0413(14) Uani 0.442(4) 1 d D U P A 1
C343 C -0.2069(11) 0.8173(6) 0.2002(4) 0.0372(19) Uani 0.442(4) 1 d D U P A 1
C344 C -0.2084(11) 0.7737(5) 0.2512(5) 0.0378(16) Uani 0.442(4) 1 d D U P A 1
C345 C -0.1338(7) 0.7910(5) 0.2882(9) 0.0383(13) Uani 0.442(4) 1 d D U P A 1
C346 C -0.0838(7) 0.7416(5) 0.3193(8) 0.0384(12) Uani 0.442(4) 1 d D U P A 1
C347 C 0.0086(8) 0.7529(5) 0.3319(8) 0.0411(11) Uani 0.442(4) 1 d D U P A 1
C348 C 0.0516(6) 0.8095(7) 0.3074(6) 0.0418(11) Uani 0.442(4) 1 d D U P A 1
C349 C 0.0040(7) 0.8538(7) 0.2683(6) 0.0418(11) Uani 0.442(4) 1 d D U P A 1
C350 C 0.0506(7) 0.8851(7) 0.2189(6) 0.0434(11) Uani 0.442(4) 1 d D U P A 1
C351 C 0.0068(8) 0.8996(9) 0.1619(4) 0.0442(11) Uani 0.442(4) 1 d D U P A 1
C352 C -0.0853(8) 0.8830(9) 0.1548(5) 0.0429(12) Uani 0.442(4) 1 d D U P A 1
C353 C -0.1187(7) 0.8688(9) 0.0944(5) 0.0464(13) Uani 0.442(4) 1 d D U P A 1
C354 C -0.1934(11) 0.8264(5) 0.0871(4) 0.0420(16) Uani 0.442(4) 1 d D U P A 1
C355 C -0.2310(11) 0.7947(6) 0.1398(4) 0.0392(19) Uani 0.442(4) 1 d D U P A 1
C356 C -0.2682(11) 0.7308(7) 0.1336(4) 0.0456(18) Uani 0.442(4) 1 d D U P A 1
C357 C -0.2654(12) 0.6862(5) 0.1840(6) 0.0464(19) Uani 0.442(4) 1 d D U P A 1
C358 C -0.2308(10) 0.7063(5) 0.2425(5) 0.0380(19) Uani 0.442(4) 1 d D U P A 1
C359 C -0.1913(11) 0.6585(5) 0.2820(5) 0.0389(16) Uani 0.442(4) 1 d D U P A 1
C360 C -0.1158(7) 0.6756(5) 0.3190(8) 0.0413(13) Uani 0.442(4) 1 d D U P A 1
C361 C -0.0550(7) 0.6221(5) 0.3206(9) 0.0430(13) Uani 0.442(4) 1 d D U P A 1
C362 C 0.0387(7) 0.6339(5) 0.3228(9) 0.0430(13) Uani 0.442(4) 1 d D U P A 1
C363 C 0.0690(6) 0.6994(6) 0.3338(8) 0.0438(12) Uani 0.442(4) 1 d D U P A 1
C364 C 0.1512(11) 0.7210(5) 0.3083(6) 0.0450(13) Uani 0.442(4) 1 d D U P A 1
C365 C 0.1386(11) 0.7879(7) 0.2906(6) 0.0435(12) Uani 0.442(4) 1 d D U P A 1
C366 C 0.1793(10) 0.8117(6) 0.2353(5) 0.0452(13) Uani 0.442(4) 1 d D U P A 1
C367 C 0.1369(11) 0.8627(7) 0.2015(6) 0.0448(12) Uani 0.442(4) 1 d D U P A 1
C368 C 0.1488(11) 0.8682(6) 0.1366(5) 0.0448(12) Uani 0.442(4) 1 d D U P A 1
C369 C 0.0668(7) 0.8905(8) 0.1114(7) 0.0447(12) Uani 0.442(4) 1 d D U P A 1
C370 C 0.0351(7) 0.8647(8) 0.0541(6) 0.0437(13) Uani 0.442(4) 1 d D U P A 1
C371 C -0.0584(7) 0.8592(9) 0.0443(6) 0.0462(13) Uani 0.442(4) 1 d D U P A 1
C372 C -0.0928(7) 0.8105(5) 0.0036(8) 0.0463(14) Uani 0.442(4) 1 d D U P A 1
C373 C -0.1717(11) 0.7885(5) 0.0336(7) 0.046(2) Uani 0.442(4) 1 d D U P A 1
C374 C -0.1967(11) 0.7213(5) 0.0311(7) 0.0417(17) Uani 0.442(4) 1 d D U P A 1
C375 C -0.2526(9) 0.6944(5) 0.0779(7) 0.0450(18) Uani 0.442(4) 1 d D U P A 1
C376 C -0.2396(10) 0.6282(7) 0.0979(6) 0.0444(16) Uani 0.442(4) 1 d D U P A 1
C377 C -0.2505(9) 0.6212(7) 0.1629(5) 0.0428(16) Uani 0.442(4) 1 d D U P A 1
C378 C -0.1948(10) 0.5778(7) 0.1972(5) 0.0424(14) Uani 0.442(4) 1 d D U P A 1
C379 C -0.1680(12) 0.5957(7) 0.2582(5) 0.0422(16) Uani 0.442(4) 1 d D U P A 1
C380 C -0.0887(7) 0.5695(9) 0.2841(5) 0.0440(13) Uani 0.442(4) 1 d D U P A 1
C201 C -0.0006(10) 0.5303(5) 0.0243(5) 0.0440(12) Uani 0.365(4) 1 d D U P B 2
C202 C 0.0502(8) 0.5143(11) 0.0841(5) 0.0421(12) Uani 0.365(4) 1 d D U P B 2
C205 C 0.0545(7) 0.5860(6) -0.0042(9) 0.0424(12) Uani 0.365(4) 1 d D U P B 2
C209 C -0.0903(10) 0.5600(9) 0.0440(8) 0.0423(14) Uani 0.365(4) 1 d D U P B 2
C203 C 0.1364(13) 0.5430(8) 0.0814(5) 0.0440(12) Uani 0.365(4) 1 d D U P B 2
C204 C 0.1349(13) 0.5882(6) 0.0308(8) 0.0425(12) Uani 0.365(4) 1 d D U P B 2
C206 C 0.0183(8) 0.6453(6) -0.0292(10) 0.0423(12) Uani 0.365(4) 1 d D U P B 2
C207 C -0.0765(8) 0.6530(6) -0.0290(10) 0.0444(13) Uani 0.365(4) 1 d D U P B 2
C208 C -0.1289(10) 0.6114(11) 0.0093(8) 0.0439(16) Uani 0.365(4) 1 d D U P B 2
C210 C -0.1325(11) 0.5374(10) 0.0986(10) 0.0429(16) Uani 0.365(4) 1 d D U P B 2
C211 C -0.0855(8) 0.5048(11) 0.1461(5) 0.0446(13) Uani 0.365(4) 1 d D U P B 2
C212 C 0.0102(8) 0.5006(11) 0.1425(6) 0.0430(12) Uani 0.365(4) 1 d D U P B 2
C213 C 0.0610(8) 0.5087(12) 0.1971(5) 0.0445(13) Uani 0.365(4) 1 d D U P B 2
C214 C 0.1494(12) 0.5352(8) 0.1940(6) 0.0454(14) Uani 0.365(4) 1 d D U P B 2
C215 C 0.1822(11) 0.5594(8) 0.1366(6) 0.0431(14) Uani 0.365(4) 1 d D U P B 2
C216 C 0.2436(11) 0.6128(9) 0.1364(5) 0.0421(16) Uani 0.365(4) 1 d D U P B 2
C217 C 0.2456(11) 0.6562(6) 0.0846(8) 0.0417(16) Uani 0.365(4) 1 d D U P B 2
C218 C 0.1835(12) 0.6475(6) 0.0356(8) 0.0412(14) Uani 0.365(4) 1 d D U P B 2
C219 C 0.1572(13) 0.7024(7) -0.0008(7) 0.0433(14) Uani 0.365(4) 1 d D U P B 2
C220 C 0.0737(7) 0.7014(7) -0.0324(10) 0.0434(13) Uani 0.365(4) 1 d D U P B 2
C221 C 0.0363(9) 0.7655(7) -0.0276(10) 0.0435(14) Uani 0.365(4) 1 d D U P B 2
C222 C -0.0566(8) 0.7725(7) -0.0150(11) 0.0451(13) Uani 0.365(4) 1 d D U P B 2
C223 C -0.1137(8) 0.7173(8) -0.0219(10) 0.0462(15) Uani 0.365(4) 1 d D U P B 2
C224 C -0.1926(14) 0.7126(7) 0.0149(7) 0.0469(18) Uani 0.365(4) 1 d D U P B 2
C225 C -0.2039(14) 0.6461(7) 0.0338(5) 0.041(2) Uani 0.365(4) 1 d D U P B 2
C226 C -0.2347(14) 0.6314(7) 0.0944(6) 0.044(2) Uani 0.365(4) 1 d D U P B 2
C227 C -0.2077(13) 0.5716(6) 0.1227(6) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C228 C -0.2040(13) 0.5665(6) 0.1882(7) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C229 C -0.1258(8) 0.5289(10) 0.2010(9) 0.0454(17) Uani 0.365(4) 1 d D U P B 2
C230 C -0.0735(9) 0.5432(10) 0.2542(7) 0.0442(14) Uani 0.365(4) 1 d D U P B 2
C231 C 0.0193(10) 0.5273(10) 0.2536(7) 0.0446(13) Uani 0.365(4) 1 d D U P B 2
C232 C 0.0813(8) 0.5687(7) 0.2841(12) 0.0439(13) Uani 0.365(4) 1 d D U P B 2
C233 C 0.1606(14) 0.5732(6) 0.2486(7) 0.0457(15) Uani 0.365(4) 1 d D U P B 2
C234 C 0.2101(12) 0.6326(6) 0.2465(7) 0.0424(18) Uani 0.365(4) 1 d D U P B 2
C235 C 0.2590(11) 0.6482(6) 0.1920(7) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C236 C 0.2660(14) 0.7145(7) 0.1722(6) 0.045(2) Uani 0.365(4) 1 d D U P B 2
C237 C 0.2637(12) 0.7206(7) 0.1069(6) 0.046(2) Uani 0.365(4) 1 d D U P B 2
C238 C 0.2193(13) 0.7752(6) 0.0793(6) 0.041(2) Uani 0.365(4) 1 d D U P B 2
C239 C 0.1767(13) 0.7667(6) 0.0211(5) 0.0425(17) Uani 0.365(4) 1 d D U P B 2
C240 C 0.0992(8) 0.8039(11) 0.0065(7) 0.0449(14) Uani 0.365(4) 1 d D U P B 2
C241 C 0.0007(9) 0.8579(8) 0.2722(7) 0.0440(12) Uani 0.365(4) 1 d D U P B 2
C242 C -0.0521(7) 0.8760(12) 0.2201(5) 0.0421(12) Uani 0.365(4) 1 d D U P B 2
C243 C -0.1426(11) 0.8542(8) 0.2224(5) 0.0440(12) Uani 0.365(4) 1 d D U P B 2
C244 C -0.1430(12) 0.8105(6) 0.2737(8) 0.0425(12) Uani 0.365(4) 1 d D U P B 2
C245 C -0.0563(7) 0.8110(6) 0.3007(11) 0.0424(12) Uani 0.365(4) 1 d D U P B 2
C246 C -0.0206(8) 0.7526(7) 0.3265(10) 0.0423(12) Uani 0.365(4) 1 d D U P B 2
C247 C 0.0737(8) 0.7434(7) 0.3275(12) 0.0444(13) Uani 0.365(4) 1 d D U P B 2
C248 C 0.1303(8) 0.7892(9) 0.2972(7) 0.0439(16) Uani 0.365(4) 1 d D U P B 2
C249 C 0.0928(9) 0.8420(8) 0.2629(7) 0.0423(14) Uani 0.365(4) 1 d D U P B 2
C250 C 0.1344(9) 0.8621(9) 0.2070(9) 0.0429(16) Uani 0.365(4) 1 d D U P B 2
C251 C 0.0832(8) 0.8874(12) 0.1572(5) 0.0446(13) Uani 0.365(4) 1 d D U P B 2
C252 C -0.0119(8) 0.8895(11) 0.1622(6) 0.0430(12) Uani 0.365(4) 1 d D U P B 2
C253 C -0.0639(8) 0.8866(11) 0.1072(6) 0.0445(13) Uani 0.365(4) 1 d D U P B 2
C254 C -0.1519(13) 0.8596(9) 0.1093(6) 0.0454(14) Uani 0.365(4) 1 d D U P B 2
C255 C -0.1862(11) 0.8362(8) 0.1665(6) 0.0431(14) Uani 0.365(4) 1 d D U P B 2
C256 C -0.2467(11) 0.7824(10) 0.1668(5) 0.0421(16) Uani 0.365(4) 1 d D U P B 2
C257 C -0.2521(10) 0.7412(6) 0.2199(8) 0.0417(16) Uani 0.365(4) 1 d D U P B 2
C258 C -0.1919(11) 0.7509(6) 0.2700(8) 0.0412(14) Uani 0.365(4) 1 d D U P B 2
C259 C -0.1623(12) 0.6958(7) 0.3048(7) 0.0433(14) Uani 0.365(4) 1 d D U P B 2
C260 C -0.0771(7) 0.6969(7) 0.3332(10) 0.0434(13) Uani 0.365(4) 1 d D U P B 2
C261 C -0.0417(9) 0.6326(7) 0.3281(11) 0.0435(14) Uani 0.365(4) 1 d D U P B 2
C262 C 0.0516(9) 0.6237(7) 0.3191(11) 0.0451(13) Uani 0.365(4) 1 d D U P B 2
C263 C 0.1094(8) 0.6788(8) 0.3253(10) 0.0462(15) Uani 0.365(4) 1 d D U P B 2
C264 C 0.1871(14) 0.6840(7) 0.2883(7) 0.0469(18) Uani 0.365(4) 1 d D U P B 2
C265 C 0.1994(14) 0.7504(6) 0.2704(5) 0.041(2) Uani 0.365(4) 1 d D U P B 2
C266 C 0.2324(13) 0.7656(6) 0.2105(6) 0.044(2) Uani 0.365(4) 1 d D U P B 2
C267 C 0.2076(13) 0.8264(6) 0.1825(6) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C268 C 0.1965(15) 0.8297(6) 0.1170(7) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C269 C 0.1234(8) 0.8703(9) 0.1000(8) 0.0454(17) Uani 0.365(4) 1 d D U P B 2
C270 C 0.0693(9) 0.8531(10) 0.0482(8) 0.0442(14) Uani 0.365(4) 1 d D U P B 2
C271 C -0.0235(9) 0.8689(9) 0.0501(7) 0.0446(13) Uani 0.365(4) 1 d D U P B 2
C272 C -0.0860(8) 0.8271(7) 0.0204(12) 0.0439(13) Uani 0.365(4) 1 d D U P B 2
C273 C -0.1677(13) 0.8242(6) 0.0538(7) 0.0457(15) Uani 0.365(4) 1 d D U P B 2
C274 C -0.2160(12) 0.7639(7) 0.0562(7) 0.0424(18) Uani 0.365(4) 1 d D U P B 2
C275 C -0.2649(11) 0.7485(6) 0.1108(7) 0.043(2) Uani 0.365(4) 1 d D U P B 2
C276 C -0.2705(15) 0.6825(7) 0.1317(6) 0.045(2) Uani 0.365(4) 1 d D U P B 2
C277 C -0.2680(12) 0.6767(7) 0.1974(6) 0.046(2) Uani 0.365(4) 1 d D U P B 2
C278 C -0.2243(13) 0.6223(6) 0.2253(6) 0.041(2) Uani 0.365(4) 1 d D U P B 2
C279 C -0.1788(14) 0.6313(7) 0.2824(6) 0.0425(17) Uani 0.365(4) 1 d D U P B 2
C280 C -0.1038(8) 0.5915(11) 0.2969(7) 0.0449(14) Uani 0.365(4) 1 d D U P B 2
C101 C -0.0160(15) 0.5323(7) 0.0193(9) 0.0435(14) Uani 0.193(4) 1 d D U P C 3
C102 C -0.0740(12) 0.5921(9) 0.0006(18) 0.0439(13) Uani 0.193(4) 1 d D U P C 3
C105 C -0.0662(12) 0.5198(19) 0.0808(8) 0.0437(13) Uani 0.193(4) 1 d D U P C 3
C109 C 0.0743(15) 0.5627(12) 0.0393(12) 0.0387(15) Uani 0.193(4) 1 d D U P C 3
C103 C -0.157(2) 0.5967(8) 0.0321(12) 0.0455(13) Uani 0.193(4) 1 d D U P C 3
C104 C -0.150(2) 0.5524(13) 0.0832(9) 0.0451(13) Uani 0.193(4) 1 d D U P C 3
C106 C -0.0225(13) 0.5026(18) 0.1370(10) 0.0425(13) Uani 0.193(4) 1 d D U P C 3
C107 C 0.0729(13) 0.5008(14) 0.1370(9) 0.0428(16) Uani 0.193(4) 1 d D U P C 3
C108 C 0.1193(14) 0.5381(16) 0.0919(17) 0.0399(19) Uani 0.193(4) 1 d D U P C 3
C110 C 0.1107(14) 0.6151(19) 0.0051(13) 0.0405(17) Uani 0.193(4) 1 d D U P C 3
C111 C 0.0562(13) 0.6542(10) -0.0339(14) 0.0422(14) Uani 0.193(4) 1 d D U P C 3
C112 C -0.0383(14) 0.6488(10) -0.0291(15) 0.0428(13) Uani 0.193(4) 1 d D U P C
3
C113 C -0.0909(12) 0.7065(10) -0.0320(12) 0.0459(14) Uani 0.193(4) 1 d D U P C
3
C114 C -0.162(3) 0.7147(10) 0.0110(14) 0.0464(14) Uani 0.193(4) 1 d D U P C 3
C115 C -0.197(2) 0.6588(9) 0.0418(14) 0.0453(14) Uani 0.193(4) 1 d D U P C 3
C116 C -0.2551(17) 0.6672(9) 0.0929(14) 0.0439(17) Uani 0.193(4) 1 d D U P C 3
C117 C -0.245(2) 0.6249(17) 0.1451(9) 0.0423(17) Uani 0.193(4) 1 d D U P C 3
C118 C -0.186(2) 0.5706(14) 0.1410(10) 0.0444(14) Uani 0.193(4) 1 d D U P C 3
C119 C -0.152(2) 0.5425(13) 0.1960(9) 0.0454(14) Uani 0.193(4) 1 d D U P C 3
C120 C -0.0679(12) 0.5093(19) 0.1938(9) 0.0447(14) Uani 0.193(4) 1 d D U P C 3
C121 C -0.0201(17) 0.5280(17) 0.2480(12) 0.0449(14) Uani 0.193(4) 1 d D U P C 3
C122 C 0.0724(16) 0.5417(18) 0.2440(12) 0.0442(15) Uani 0.193(4) 1 d D U P C 3
C123 C 0.1194(14) 0.5268(18) 0.1889(14) 0.0431(19) Uani 0.193(4) 1 d D U P C 3
C124 C 0.200(2) 0.5607(9) 0.1758(10) 0.042(2) Uani 0.193(4) 1 d D U P C 3
C125 C 0.202(2) 0.5668(9) 0.1103(10) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C126 C 0.228(2) 0.6271(11) 0.0831(10) 0.039(2) Uani 0.193(4) 1 d D U P C 3
C127 C 0.194(2) 0.6434(11) 0.0237(8) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C128 C 0.179(2) 0.7104(12) 0.0083(10) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C129 C 0.0971(12) 0.7163(13) -0.0244(18) 0.0422(18) Uani 0.193(4) 1 d D U P C 3
C130 C 0.0437(14) 0.7728(12) -0.0157(17) 0.0436(14) Uani 0.193(4) 1 d D U P C 3
C131 C -0.0500(14) 0.7689(11) -0.0234(15) 0.0455(14) Uani 0.193(4) 1 d D U P C
3
C132 C -0.1060(14) 0.807(2) 0.0163(11) 0.0467(14) Uani 0.193(4) 1 d D U P C 3
C133 C -0.1899(18) 0.7783(9) 0.0310(8) 0.0476(15) Uani 0.193(4) 1 d D U P C 3
C134 C -0.223(2) 0.7851(11) 0.0927(9) 0.043(2) Uani 0.193(4) 1 d D U P C 3
C135 C -0.262(2) 0.7298(13) 0.1216(10) 0.044(2) Uani 0.193(4) 1 d D U P C 3
C136 C -0.2636(19) 0.7259(11) 0.1874(10) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C137 C -0.2546(17) 0.6583(10) 0.2025(12) 0.043(2) Uani 0.193(4) 1 d D U P C 3
C138 C -0.201(2) 0.6397(10) 0.2535(12) 0.039(2) Uani 0.193(4) 1 d D U P C 3
C139 C -0.157(2) 0.5779(9) 0.2525(12) 0.0438(16) Uani 0.193(4) 1 d D U P C 3
C140 C -0.0754(13) 0.5695(10) 0.2848(19) 0.0446(14) Uani 0.193(4) 1 d D U P C 3
C141 C 0.0273(15) 0.8533(14) 0.2717(13) 0.0435(14) Uani 0.193(4) 1 d D U P C 3
C142 C 0.0825(13) 0.8067(9) 0.3026(17) 0.0439(13) Uani 0.193(4) 1 d D U P C 3
C143 C 0.164(2) 0.8039(9) 0.2690(12) 0.0455(13) Uani 0.193(4) 1 d D U P C 3
C144 C 0.159(2) 0.8487(14) 0.2189(8) 0.0451(13) Uani 0.193(4) 1 d D U P C 3
C145 C 0.0745(12) 0.8797(18) 0.2202(9) 0.0437(13) Uani 0.193(4) 1 d D U P C 3
C146 C 0.0287(14) 0.8916(18) 0.1639(10) 0.0425(13) Uani 0.193(4) 1 d D U P C 3
C147 C -0.0660(14) 0.8941(16) 0.1644(9) 0.0428(16) Uani 0.193(4) 1 d D U P C 3
C148 C -0.1130(13) 0.8655(14) 0.2148(15) 0.0399(19) Uani 0.193(4) 1 d D U P C 3
C149 C -0.0654(14) 0.8409(15) 0.2663(13) 0.0387(15) Uani 0.193(4) 1 d D U P C 3
C150 C -0.1048(13) 0.7912(16) 0.3034(10) 0.0405(17) Uani 0.193(4) 1 d D U P C 3
C151 C -0.0495(15) 0.7426(11) 0.3308(18) 0.0422(14) Uani 0.193(4) 1 d D U P C 3
C152 C 0.0445(14) 0.7477(11) 0.3252(17) 0.0428(13) Uani 0.193(4) 1 d D U P C 3
C153 C 0.0975(13) 0.6904(11) 0.3286(17) 0.0459(14) Uani 0.193(4) 1 d D U P C 3
C154 C 0.181(2) 0.6884(11) 0.2971(11) 0.0464(14) Uani 0.193(4) 1 d D U P C 3
C155 C 0.207(2) 0.7427(11) 0.2605(13) 0.0453(14) Uani 0.193(4) 1 d D U P C 3
C156 C 0.261(2) 0.7326(10) 0.2076(15) 0.0439(17) Uani 0.193(4) 1 d D U P C 3
C157 C 0.2560(19) 0.7774(16) 0.1573(9) 0.0423(17) Uani 0.193(4) 1 d D U P C 3
C158 C 0.199(2) 0.8327(14) 0.1615(10) 0.0444(14) Uani 0.193(4) 1 d D U P C 3
C159 C 0.1628(19) 0.8597(11) 0.1062(9) 0.0454(14) Uani 0.193(4) 1 d D U P C 3
C160 C 0.0742(13) 0.885(2) 0.1069(9) 0.0447(14) Uani 0.193(4) 1 d D U P C 3
C161 C 0.0249(17) 0.8682(16) 0.0525(12) 0.0449(14) Uani 0.193(4) 1 d D U P C 3
C162 C -0.0666(16) 0.8519(18) 0.0581(13) 0.0442(15) Uani 0.193(4) 1 d D U P C 3
C163 C -0.1142(13) 0.8726(16) 0.1114(14) 0.0431(19) Uani 0.193(4) 1 d D U P C 3
C164 C -0.193(2) 0.8384(9) 0.1289(10) 0.042(2) Uani 0.193(4) 1 d D U P C 3
C165 C -0.192(2) 0.8332(9) 0.1945(11) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C166 C -0.217(2) 0.7733(11) 0.2228(10) 0.039(2) Uani 0.193(4) 1 d D U P C 3
C167 C -0.179(2) 0.7554(11) 0.2802(9) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C168 C -0.173(2) 0.6879(11) 0.2963(10) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C169 C -0.0903(13) 0.6797(13) 0.3282(16) 0.0422(18) Uani 0.193(4) 1 d D U P C 3
C170 C -0.0372(14) 0.6236(12) 0.3163(18) 0.0436(14) Uani 0.193(4) 1 d D U P C 3
C171 C 0.0567(15) 0.6276(12) 0.3229(19) 0.0455(14) Uani 0.193(4) 1 d D U P C 3
C172 C 0.1118(13) 0.5839(18) 0.2884(10) 0.0467(14) Uani 0.193(4) 1 d D U P C 3
C173 C 0.185(3) 0.6242(13) 0.2712(9) 0.0476(15) Uani 0.193(4) 1 d D U P C 3
C174 C 0.225(2) 0.6152(12) 0.2126(10) 0.043(2) Uani 0.193(4) 1 d D U P C 3
C175 C 0.2733(18) 0.6675(12) 0.1851(10) 0.044(2) Uani 0.193(4) 1 d D U P C 3
C176 C 0.269(2) 0.6762(12) 0.1196(11) 0.041(2) Uani 0.193(4) 1 d D U P C 3
C177 C 0.2628(16) 0.7431(10) 0.1004(13) 0.043(2) Uani 0.193(4) 1 d D U P C 3
C178 C 0.205(2) 0.7597(11) 0.0507(12) 0.039(2) Uani 0.193(4) 1 d D U P C 3
C179 C 0.158(3) 0.8199(9) 0.0524(14) 0.0438(16) Uani 0.193(4) 1 d D U P C 3
C180 C 0.0810(13) 0.8282(9) 0.0147(16) 0.0446(14) Uani 0.193(4) 1 d D U P C 3
Na Na 0.5017(4) 0.33394(15) 0.19793(14) 0.0241(7) Uani 1 1 d . U . . .
N21 N 0.5024(9) 0.4196(4) 0.2930(4) 0.0339(11) Uani 1 1 d . U . . .
N22 N 0.5001(10) 0.2347(4) 0.0846(3) 0.0368(16) Uani 1 1 d . U . . .
C11A C 0.6006(17) 0.4250(14) 0.3087(13) 0.0345(19) Uani 0.5 1 d . U P D 1
H11A H 0.6089 0.4587 0.3406 0.041 Uiso 0.5 1 calc R U P D 1
H11B H 0.6215 0.3832 0.3256 0.041 Uiso 0.5 1 calc R U P D 1
C12A C 0.6514(17) 0.4413(13) 0.2564(12) 0.029(3) Uani 0.5 1 d . U P D 1
H12A H 0.6300 0.4833 0.2399 0.035 Uiso 0.5 1 calc R U P D 1
H12B H 0.7137 0.4473 0.2690 0.035 Uiso 0.5 1 calc R U P D 1
O11A O 0.6481(12) 0.3966(8) 0.2114(9) 0.0293(14) Uani 0.5 1 d . U P D 1
C13A C 0.6966(9) 0.4091(7) 0.1589(8) 0.038(2) Uani 0.5 1 d . U P D 1
H13A H 0.7605 0.4079 0.1685 0.045 Uiso 0.5 1 calc R U P D 1
H13B H 0.6820 0.4528 0.1432 0.045 Uiso 0.5 1 calc R U P D 1
C14A C 0.6754(9) 0.3582(7) 0.1101(7) 0.0307(15) Uani 0.5 1 d . U P D 1
H14A H 0.7115 0.3658 0.0730 0.037 Uiso 0.5 1 calc R U P D 1
H14B H 0.6884 0.3142 0.1258 0.037 Uiso 0.5 1 calc R U P D 1
O12A O 0.5872(11) 0.3638(8) 0.0963(8) 0.0285(12) Uani 0.5 1 d . U P D 1
C15A C 0.5608(19) 0.3361(14) 0.0378(13) 0.0337(17) Uani 0.5 1 d . U P D 1
H15A H 0.6016 0.3508 0.0052 0.040 Uiso 0.5 1 calc R U P D 1
H15B H 0.5004 0.3508 0.0272 0.040 Uiso 0.5 1 calc R U P D 1
C16A C 0.563(2) 0.2543(15) 0.0429(15) 0.037(2) Uani 0.5 1 d . U P D 1
H16A H 0.5506 0.2348 0.0024 0.045 Uiso 0.5 1 calc R U P D 1
H16B H 0.6223 0.2397 0.0564 0.045 Uiso 0.5 1 calc R U P D 1
C21A C 0.4461(19) 0.3902(13) 0.3375(12) 0.0378(18) Uani 0.5 1 d . U P D 1
H21A H 0.3857 0.3861 0.3204 0.045 Uiso 0.5 1 calc R U P D 1
H21B H 0.4429 0.4184 0.3742 0.045 Uiso 0.5 1 calc R U P D 1
C22A C 0.483(2) 0.3182(16) 0.3573(15) 0.041(5) Uani 0.5 1 d . U P D 1
H22A H 0.5450 0.3197 0.3706 0.049 Uiso 0.5 1 calc R U P D 1
H22B H 0.4461 0.2989 0.3903 0.049 Uiso 0.5 1 calc R U P D 1
O21A O 0.4730(14) 0.2849(9) 0.3030(9) 0.0295(14) Uani 0.5 1 d . U P D 1
C23A C 0.490(3) 0.2146(16) 0.313(2) 0.031(3) Uani 0.5 1 d . U P D 1
H23A H 0.5411 0.2085 0.3401 0.037 Uiso 0.5 1 calc R U P D 1
H23B H 0.4375 0.1940 0.3321 0.037 Uiso 0.5 1 calc R U P D 1
C24A C 0.506(3) 0.1867(15) 0.2569(17) 0.032(2) Uani 0.5 1 d . U P D 1
H24A H 0.4472 0.1767 0.2392 0.038 Uiso 0.5 1 calc R U P D 1
H24B H 0.5342 0.1444 0.2656 0.038 Uiso 0.5 1 calc R U P D 1
O22A O 0.5543(11) 0.2141(9) 0.2101(9) 0.0293(11) Uani 0.5 1 d . U P D 1
C25A C 0.5842(18) 0.1747(13) 0.1671(13) 0.0332(17) Uani 0.5 1 d . U P D 1
H25A H 0.5961 0.1316 0.1853 0.040 Uiso 0.5 1 calc R U P D 1
H25B H 0.6407 0.1919 0.1511 0.040 Uiso 0.5 1 calc R U P D 1
C26A C 0.522(2) 0.1671(15) 0.1160(14) 0.039(2) Uani 0.5 1 d . U P D 1
H26A H 0.4664 0.1474 0.1314 0.047 Uiso 0.5 1 calc R U P D 1
H26B H 0.5474 0.1373 0.0852 0.047 Uiso 0.5 1 calc R U P D 1
C31A C 0.4629(18) 0.4806(13) 0.2803(12) 0.0368(18) Uani 0.5 1 d . U P D 1
H31A H 0.5040 0.5082 0.2565 0.044 Uiso 0.5 1 calc R U P D 1
H31B H 0.4483 0.5033 0.3190 0.044 Uiso 0.5 1 calc R U P D 1
C32A C 0.3707(19) 0.4662(14) 0.2399(15) 0.038(5) Uani 0.5 1 d . U P D 1
H32A H 0.3247 0.4489 0.2677 0.046 Uiso 0.5 1 calc R U P D 1
H32B H 0.3487 0.5076 0.2227 0.046 Uiso 0.5 1 calc R U P D 1
O31A O 0.3830(11) 0.4246(9) 0.1947(8) 0.0290(16) Uani 0.5 1 d . U P D 1
C33A C 0.311(4) 0.417(2) 0.160(3) 0.028(2) Uani 0.5 1 d . U P D 1
H33A H 0.3016 0.4567 0.1356 0.034 Uiso 0.5 1 calc R U P D 1
H33B H 0.2592 0.4107 0.1866 0.034 Uiso 0.5 1 calc R U P D 1
C34A C 0.317(3) 0.3529(17) 0.1108(19) 0.0329(19) Uani 0.5 1 d . U P D 1
H34A H 0.2572 0.3404 0.0964 0.039 Uiso 0.5 1 calc R U P D 1
H34B H 0.3538 0.3638 0.0747 0.039 Uiso 0.5 1 calc R U P D 1
O32A O 0.3551(12) 0.3031(9) 0.1447(9) 0.0293(12) Uani 0.5 1 d . U P D 1
C35A C 0.3410(18) 0.2479(15) 0.1123(14) 0.0351(19) Uani 0.5 1 d . U P D 1
H35A H 0.2805 0.2492 0.0950 0.042 Uiso 0.5 1 calc R U P D 1
H35B H 0.3443 0.2103 0.1404 0.042 Uiso 0.5 1 calc R U P D 1
C36A C 0.4049(18) 0.2381(15) 0.0617(15) 0.037(2) Uani 0.5 1 d . U P D 1
H36A H 0.3993 0.2742 0.0321 0.044 Uiso 0.5 1 calc R U P D 1
H36B H 0.3903 0.1973 0.0400 0.044 Uiso 0.5 1 calc R U P D 1
C11B C 0.5323(17) 0.4807(12) 0.2626(12) 0.0345(19) Uani 0.5 1 d . U P D 2
H11C H 0.4909 0.4912 0.2289 0.041 Uiso 0.5 1 calc R U P D 2
H11D H 0.5294 0.5166 0.2927 0.041 Uiso 0.5 1 calc R U P D 2
C12B C 0.6129(17) 0.4779(12) 0.2403(12) 0.029(3) Uani 0.5 1 d . U P D 2
H12C H 0.6553 0.4623 0.2715 0.035 Uiso 0.5 1 calc R U P D 2
H12D H 0.6324 0.5209 0.2253 0.035 Uiso 0.5 1 calc R U P D 2
O11B O 0.6043(11) 0.4267(9) 0.1845(8) 0.0293(14) Uani 0.5 1 d . U P D 2
C13B C 0.6966(9) 0.4091(7) 0.1589(8) 0.038(2) Uani 0.5 1 d . U P D 2
H13C H 0.7258 0.4474 0.1406 0.045 Uiso 0.5 1 calc R U P D 2
H13D H 0.7351 0.3908 0.1912 0.045 Uiso 0.5 1 calc R U P D 2
C14B C 0.6754(9) 0.3582(7) 0.1101(7) 0.0307(15) Uani 0.5 1 d . U P D 2
H14C H 0.6273 0.3732 0.0827 0.037 Uiso 0.5 1 calc R U P D 2
H14D H 0.7281 0.3479 0.0851 0.037 Uiso 0.5 1 calc R U P D 2
O12B O 0.6477(12) 0.3025(8) 0.1463(9) 0.0285(12) Uani 0.5 1 d . U P D 2
C15B C 0.6605(18) 0.2408(14) 0.1098(13) 0.0337(17) Uani 0.5 1 d . U P D 2
H15C H 0.7205 0.2412 0.0918 0.040 Uiso 0.5 1 calc R U P D 2
H15D H 0.6570 0.2033 0.1381 0.040 Uiso 0.5 1 calc R U P D 2
C16B C 0.5942(19) 0.2315(16) 0.0593(15) 0.037(2) Uani 0.5 1 d . U P D 2
H16C H 0.6039 0.1888 0.0395 0.045 Uiso 0.5 1 calc R U P D 2
H16D H 0.6022 0.2656 0.0278 0.045 Uiso 0.5 1 calc R U P D 2
C21B C 0.5447(19) 0.3910(13) 0.3502(12) 0.0378(18) Uani 0.5 1 d . U P D 2
H21C H 0.5192 0.4124 0.3868 0.045 Uiso 0.5 1 calc R U P D 2
H21D H 0.6089 0.4005 0.3497 0.045 Uiso 0.5 1 calc R U P D 2
C22B C 0.531(2) 0.3174(18) 0.3558(17) 0.041(5) Uani 0.5 1 d . U P D 2
H22C H 0.5779 0.3004 0.3835 0.049 Uiso 0.5 1 calc R U P D 2
H22D H 0.4739 0.3099 0.3762 0.049 Uiso 0.5 1 calc R U P D 2
O21B O 0.5330(14) 0.2801(9) 0.3016(9) 0.0295(14) Uani 0.5 1 d . U P D 2
C23B C 0.502(4) 0.2232(16) 0.314(2) 0.031(3) Uani 0.5 1 d . U P D 2
H23C H 0.4429 0.2277 0.3331 0.037 Uiso 0.5 1 calc R U P D 2
H23D H 0.5412 0.2011 0.3434 0.037 Uiso 0.5 1 calc R U P D 2
C24B C 0.493(3) 0.1775(15) 0.2492(17) 0.032(2) Uani 0.5 1 d . U P D 2
H24C H 0.5515 0.1691 0.2305 0.038 Uiso 0.5 1 calc R U P D 2
H24D H 0.4630 0.1357 0.2573 0.038 Uiso 0.5 1 calc R U P D 2
O22B O 0.4410(11) 0.2188(9) 0.2125(9) 0.0293(11) Uani 0.5 1 d . U P D 2
C25B C 0.4100(18) 0.1800(13) 0.1559(12) 0.0332(17) Uani 0.5 1 d . U P D 2
H25C H 0.3924 0.1359 0.1692 0.040 Uiso 0.5 1 calc R U P D 2
H25D H 0.3569 0.2014 0.1387 0.040 Uiso 0.5 1 calc R U P D 2
C26B C 0.479(2) 0.1739(15) 0.1058(14) 0.039(2) Uani 0.5 1 d . U P D 2
H26C H 0.5322 0.1523 0.1222 0.047 Uiso 0.5 1 calc R U P D 2
H26D H 0.4552 0.1472 0.0719 0.047 Uiso 0.5 1 calc R U P D 2
C31B C 0.4073(18) 0.4316(15) 0.3128(13) 0.0368(18) Uani 0.5 1 d . U P D 2
H31C H 0.4073 0.4689 0.3415 0.044 Uiso 0.5 1 calc R U P D 2
H31D H 0.3873 0.3932 0.3362 0.044 Uiso 0.5 1 calc R U P D 2
C32B C 0.338(2) 0.4454(15) 0.2627(14) 0.038(5) Uani 0.5 1 d . U P D 2
H32C H 0.3449 0.4901 0.2468 0.046 Uiso 0.5 1 calc R U P D 2
H32D H 0.2778 0.4398 0.2788 0.046 Uiso 0.5 1 calc R U P D 2
O31B O 0.3586(12) 0.3941(9) 0.2113(9) 0.0290(16) Uani 0.5 1 d . U P D 2
C33B C 0.310(4) 0.408(2) 0.155(3) 0.028(2) Uani 0.5 1 d . U P D 2
H33C H 0.2461 0.4103 0.1639 0.034 Uiso 0.5 1 calc R U P D 2
H33D H 0.3292 0.4500 0.1381 0.034 Uiso 0.5 1 calc R U P D 2
C34B C 0.324(3) 0.3651(18) 0.1176(18) 0.0329(19) Uani 0.5 1 d . U P D 2
H34C H 0.2839 0.3724 0.0822 0.039 Uiso 0.5 1 calc R U P D 2
H34D H 0.3068 0.3231 0.1362 0.039 Uiso 0.5 1 calc R U P D 2
O32B O 0.4218(11) 0.3592(8) 0.0927(8) 0.0293(12) Uani 0.5 1 d . U P D 2
C35B C 0.4353(19) 0.3302(14) 0.0372(13) 0.0351(19) Uani 0.5 1 d . U P D 2
H35C H 0.4917 0.3466 0.0202 0.042 Uiso 0.5 1 calc R U P D 2
H35D H 0.3875 0.3442 0.0091 0.042 Uiso 0.5 1 calc R U P D 2
C36B C 0.4382(19) 0.2608(15) 0.0371(14) 0.037(2) Uani 0.5 1 d . U P D 2
H36C H 0.4574 0.2456 -0.0038 0.044 Uiso 0.5 1 calc R U P D 2
H36D H 0.3782 0.2436 0.0447 0.044 Uiso 0.5 1 calc R U P D 2
Cl1 Cl 0.4500(9) 0.4388(7) -0.1092(6) 0.0442(10) Uiso 0.25 1 d D U P E -1
Cl2 Cl 0.3329(11) 0.4957(13) -0.0011(10) 0.0442(10) Uiso 0.25 1 d D U P E -1
C1S C 0.5006(9) 0.4738(14) -0.0439(9) 0.0330(17) Uiso 0.25 1 d DG U P E -1
C2S C 0.4494(11) 0.5043(14) 0.0005(9) 0.0330(17) Uiso 0.25 1 d DG U P E -1
C3S C 0.4897(15) 0.5344(15) 0.0501(9) 0.0330(17) Uiso 0.25 1 d DG U P E -1
H3S H 0.4547 0.5552 0.0804 0.040 Uiso 0.25 1 calc R U P E -1
C4S C 0.5812(15) 0.5341(16) 0.0554(11) 0.0330(17) Uiso 0.25 1 d DG U P E -1
H4S H 0.6088 0.5547 0.0893 0.040 Uiso 0.25 1 calc R U P E -1
C5S C 0.6325(12) 0.5037(17) 0.0110(12) 0.0330(17) Uiso 0.25 1 d DG U P E -1
H5S H 0.6950 0.5035 0.0147 0.040 Uiso 0.25 1 calc R U P E -1
C6S C 0.5921(9) 0.4735(15) -0.0386(11) 0.0330(17) Uiso 0.25 1 d DG U P E -1
H6S H 0.6271 0.4527 -0.0689 0.040 Uiso 0.25 1 calc R U P E -1
Cl3 Cl 0.3336(11) 0.5011(16) 0.0017(10) 0.0442(10) Uiso 0.25 1 d D U P F -2
Cl4 Cl 0.4525(9) 0.5583(7) 0.1085(6) 0.0442(10) Uiso 0.25 1 d D U P F -2
C11S C 0.4504(11) 0.4974(18) -0.0032(9) 0.0330(17) Uiso 0.25 1 d DG U P F -2
C12S C 0.5023(9) 0.5180(14) 0.0456(8) 0.0330(17) Uiso 0.25 1 d DG U P F -2
C13S C 0.5939(9) 0.5155(16) 0.0412(10) 0.0330(17) Uiso 0.25 1 d DG U P F -2
H13S H 0.6294 0.5296 0.0746 0.040 Uiso 0.25 1 calc R U P F -2
C14S C 0.6335(12) 0.4924(19) -0.0119(12) 0.0330(17) Uiso 0.25 1 d DG U P F -2
H14S H 0.6961 0.4907 -0.0149 0.040 Uiso 0.25 1 calc R U P F -2
C15S C 0.5815(15) 0.4718(17) -0.0607(10) 0.0330(17) Uiso 0.25 1 d DG U P F -2
H15S H 0.6086 0.4560 -0.0970 0.040 Uiso 0.25 1 calc R U P F -2
C16S C 0.4900(15) 0.4743(17) -0.0563(9) 0.0330(17) Uiso 0.25 1 d DG U P F -2
H16S H 0.4544 0.4602 -0.0896 0.040 Uiso 0.25 1 calc R U P F -2
Cl5 Cl -0.2688(10) 1.0755(9) 0.0954(7) 0.0442(10) Uiso 0.19 1 d D U P G -1
Cl6 Cl -0.0836(8) 1.0254(9) 0.0486(7) 0.0442(10) Uiso 0.19 1 d D U P G -1
C21S C -0.2616(9) 1.0301(14) 0.0266(10) 0.0330(17) Uiso 0.19 1 d DG U P G -1
C22S C -0.1797(10) 1.0111(13) 0.0042(9) 0.0330(17) Uiso 0.19 1 d DG U P G -1
C23S C -0.1746(14) 0.9715(19) -0.0472(12) 0.0330(17) Uiso 0.19 1 d DG U P G -1
H23S H -0.1186 0.9585 -0.0625 0.040 Uiso 0.19 1 calc R U P G -1
C24S C -0.2514(16) 0.951(2) -0.0762(14) 0.0330(17) Uiso 0.19 1 d DG U P G -1
H24S H -0.2480 0.9237 -0.1113 0.040 Uiso 0.19 1 calc R U P G -1
C25S C -0.3334(14) 0.9699(18) -0.0537(13) 0.0330(17) Uiso 0.19 1 d DG U P G -1
H25S H -0.3859 0.9558 -0.0735 0.040 Uiso 0.19 1 calc R U P G -1
C26S C -0.3385(10) 1.0095(17) -0.0023(11) 0.0330(17) Uiso 0.19 1 d DG U P G -1
H26S H -0.3945 1.0225 0.0130 0.040 Uiso 0.19 1 calc R U P G -1
Cl7 Cl -0.0785(11) 0.9743(12) -0.0608(10) 0.0442(10) Uiso 0.14 1 d D U P H -2
Cl8 Cl -0.2656(13) 0.9112(11) -0.0820(10) 0.0442(10) Uiso 0.14 1 d D U P H -2
C31S C -0.1677(13) 0.9944(16) -0.0117(11) 0.0330(17) Uiso 0.14 1 d DG U P H -2
C32S C -0.2514(11) 0.9692(13) -0.0228(10) 0.0330(17) Uiso 0.14 1 d DG U P H -2
C33S C -0.3190(14) 0.9792(18) 0.0192(14) 0.0330(17) Uiso 0.14 1 d DG U P H -2
H33S H -0.3761 0.9619 0.0116 0.040 Uiso 0.14 1 calc R U P H -2
C34S C -0.303(2) 1.014(2) 0.0723(15) 0.0330(17) Uiso 0.14 1 d DG U P H -2
H34S H -0.3491 1.0213 0.1010 0.040 Uiso 0.14 1 calc R U P H -2
C35S C -0.219(2) 1.040(2) 0.0834(14) 0.0330(17) Uiso 0.14 1 d DG U P H -2
H35S H -0.2083 1.0638 0.1197 0.040 Uiso 0.14 1 calc R U P H -2
C36S C -0.1517(18) 1.030(2) 0.0414(14) 0.0330(17) Uiso 0.14 1 d DG U P H -2
H36S H -0.0945 1.0470 0.0490 0.040 Uiso 0.14 1 calc R U P H -2
Cl9 Cl -0.2675(9) 0.9380(7) -0.0966(6) 0.0442(10) Uiso 0.24 1 d D U P I -3
Cl10 Cl -0.4343(7) 0.9686(6) -0.0141(6) 0.0442(10) Uiso 0.24 1 d D U P I -3
C41S C -0.2554(7) 0.9829(14) -0.0278(8) 0.0330(17) Uiso 0.24 1 d DG U P I -3
C42S C -0.3295(8) 1.0007(11) 0.0059(7) 0.0330(17) Uiso 0.24 1 d DG U P I -3
C43S C -0.3195(11) 1.0337(14) 0.0610(9) 0.0330(17) Uiso 0.24 1 d DG U P I -3
H43S H -0.3701 1.0459 0.0840 0.040 Uiso 0.24 1 calc R U P I -3
C44S C -0.2355(13) 1.0489(17) 0.0824(11) 0.0330(17) Uiso 0.24 1 d DG U P I -3
H44S H -0.2287 1.0714 0.1200 0.040 Uiso 0.24 1 calc R U P I -3
C45S C -0.1615(11) 1.0311(17) 0.0487(11) 0.0330(17) Uiso 0.24 1 d DG U P I -3
H45S H -0.1041 1.0415 0.0633 0.040 Uiso 0.24 1 calc R U P I -3
C46S C -0.1714(8) 0.9981(16) -0.0064(11) 0.0330(17) Uiso 0.24 1 d DG U P I -3
H46S H -0.1208 0.9859 -0.0295 0.040 Uiso 0.24 1 calc R U P I -3
Cl11 Cl -0.4340(8) 1.0071(9) 0.0160(7) 0.0442(10) Uiso 0.18 1 d D U P J -4
Cl12 Cl -0.2805(10) 1.0394(9) 0.1113(7) 0.0442(10) Uiso 0.18 1 d D U P J -4
C51S C -0.3218(9) 0.9911(14) -0.0020(8) 0.0330(17) Uiso 0.18 1 d DG U P J -4
C52S C -0.2549(8) 1.0144(13) 0.0357(8) 0.0330(17) Uiso 0.18 1 d DG U P J -4
C53S C -0.1670(9) 1.0072(19) 0.0185(12) 0.0330(17) Uiso 0.18 1 d DG U P J -4
H53S H -0.1213 1.0231 0.0442 0.040 Uiso 0.18 1 calc R U P J -4
C54S C -0.1460(11) 0.977(2) -0.0364(14) 0.0330(17) Uiso 0.18 1 d DG U P J -4
H54S H -0.0860 0.9717 -0.0481 0.040 Uiso 0.18 1 calc R U P J -4
C55S C -0.2129(15) 0.953(2) -0.0740(13) 0.0330(17) Uiso 0.18 1 d DG U P J -4
H55S H -0.1986 0.9324 -0.1115 0.040 Uiso 0.18 1 calc R U P J -4
C56S C -0.3008(13) 0.9606(19) -0.0569(11) 0.0330(17) Uiso 0.18 1 d DG U P J -4
H56S H -0.3465 0.9446 -0.0826 0.040 Uiso 0.18 1 calc R U P J -4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N3 Sc7 2.053(8) . ?
N3 Sc9 2.057(8) . ?
N3 Sc8 2.059(8) . ?
Sc7 C349 2.134(17) . ?
Sc7 C348 2.345(16) . ?
Sc7 C350 2.447(16) . ?
Sc7 C341 2.523(16) . ?
Sc7 C365 2.63(2) . ?
Sc7 C347 2.674(18) . ?
Sc7 C367 2.70(2) . ?
Sc7 C366 2.739(19) . ?
Sc7 C345 2.80(2) . ?
Sc7 C346 2.838(18) . ?
Sc7 C351 2.867(18) . ?
Sc8 C329 2.081(19) . ?
Sc8 C311 2.223(18) . ?
Sc8 C330 2.289(18) . ?
Sc8 C328 2.36(2) . ?
Sc8 C310 2.44(2) . ?
Sc8 C312 2.462(17) . ?
Sc8 C327 2.62(2) . ?
Sc8 C331 2.678(17) . ?
Sc8 C313 2.769(17) . ?
Sc8 C378 2.835(19) . ?
Sc8 Sc9 3.066(4) . ?
Sc9 C323 2.13(2) . ?
Sc9 C307 2.255(17) . ?
Sc9 C322 2.320(19) . ?
Sc9 C306 2.424(18) . ?
Sc9 C324 2.45(2) . ?
Sc9 C308 2.483(19) . ?
Sc9 C321 2.677(17) . ?
Sc9 C325 2.70(2) . ?
Sc9 C320 2.721(17) . ?
N2 Sc4 2.053(8) . ?
N2 Sc6 2.057(8) . ?
N2 Sc5 2.059(8) . ?
Sc4 C242 2.23(3) . ?
Sc4 C245 2.25(2) . ?
Sc4 C244 2.36(2) . ?
Sc4 C241 2.38(2) . ?
Sc4 C243 2.41(2) . ?
Sc4 C246 2.66(2) . ?
Sc4 C252 2.67(2) . ?
Sc4 C249 2.73(2) . ?
Sc4 C258 2.79(2) . ?
Sc4 C255 2.81(2) . ?
Sc5 C213 2.08(2) . ?
Sc5 C212 2.16(2) . ?
Sc5 C214 2.30(2) . ?
Sc5 C215 2.47(2) . ?
Sc5 C231 2.49(2) . ?
Sc5 C202 2.518(18) . ?
Sc5 C203 2.66(2) . ?
Sc5 C233 2.71(3) . ?
Sc5 C211 2.727(18) . ?
Sc5 C232 2.79(3) . ?
Sc5 C230 2.83(2) . ?
Sc6 C220 2.05(2) . ?
Sc6 C206 2.12(2) . ?
Sc6 C221 2.32(2) . ?
Sc6 C219 2.33(2) . ?
Sc6 C222 2.55(2) . ?
Sc6 C207 2.569(19) . ?
Sc6 C218 2.60(2) . ?
Sc6 C205 2.632(17) . ?
Sc6 C240 2.71(3) . ?
Sc6 C223 2.76(2) . ?
Sc6 C204 2.79(2) . ?
N1 Sc1 2.053(8) . ?
N1 Sc3 2.056(8) . ?
N1 Sc2 2.059(8) . ?
Sc1 C143 2.36(4) . ?
Sc1 C144 2.36(4) . ?
Sc1 C145 2.41(4) . ?
Sc1 C142 2.41(4) . ?
Sc1 C141 2.42(4) . ?
Sc1 C155 2.68(4) . ?
Sc1 C158 2.72(4) . ?
Sc1 C152 2.74(4) . ?
Sc1 C146 2.75(4) . ?
Sc1 C149 2.79(4) . ?
Sc2 C119 2.02(4) . ?
Sc2 C120 2.04(4) . ?
Sc2 C118 2.23(4) . ?
Sc2 C106 2.31(4) . ?
Sc2 C121 2.35(4) . ?
Sc2 C139 2.40(4) . ?
Sc2 C140 2.57(4) . ?
Sc2 C104 2.67(3) . ?
Sc2 C105 2.68(3) . ?
Sc2 C122 2.80(4) . ?
Sc2 Sc3 3.063(4) . ?
Sc3 C114 1.97(5) . ?
Sc3 C113 2.13(3) . ?
Sc3 C112 2.25(3) . ?
Sc3 C115 2.28(4) . ?
Sc3 C131 2.40(4) . ?
Sc3 C102 2.55(3) . ?
Sc3 C132 2.59(5) . ?
Sc3 C103 2.62(3) . ?
Sc3 C133 2.69(3) . ?
Sc3 C130 2.78(4) . ?
Sc3 C111 2.86(3) . ?
C309 C301 1.560(8) . ?
C309 C308 1.560(8) . ?
C309 C310 1.563(8) . ?
C309 C309 1.644(19) 3_565 ?
C301 C302 1.423(10) . ?
C301 C305 1.426(10) . ?
C308 C325 1.431(10) . ?
C308 C307 1.467(9) . ?
C310 C327 1.426(10) . ?
C310 C311 1.462(10) . ?
C302 C303 1.423(8) . ?
C302 C312 1.436(7) . ?
C303 C304 1.424(8) . ?
C303 C315 1.449(7) . ?
C304 C305 1.432(8) . ?
C304 C318 1.446(7) . ?
C305 C306 1.431(7) . ?
C306 C320 1.443(7) . ?
C306 C307 1.453(7) . ?
C307 C323 1.439(8) . ?
C311 C329 1.437(8) . ?
C311 C312 1.450(7) . ?
C312 C313 1.447(7) . ?
C313 C314 1.439(8) . ?
C313 C331 1.441(8) . ?
C314 C315 1.437(7) . ?
C314 C333 1.438(8) . ?
C315 C316 1.438(7) . ?
C316 C317 1.429(8) . ?
C316 C335 1.446(8) . ?
C317 C337 1.440(8) . ?
C317 C318 1.447(7) . ?
C318 C319 1.431(7) . ?
C319 C320 1.444(8) . ?
C319 C339 1.446(8) . ?
C320 C321 1.441(8) . ?
C321 C322 1.437(7) . ?
C321 C340 1.447(8) . ?
C322 C323 1.442(7) . ?
C322 C372 1.445(7) . ?
C323 C324 1.437(8) . ?
C324 C325 1.439(8) . ?
C324 C374 1.443(7) . ?
C325 C326 1.441(7) . ?
C326 C327 1.439(7) . ?
C326 C376 1.441(7) . ?
C327 C328 1.428(8) . ?
C328 C329 1.431(8) . ?
C328 C378 1.446(7) . ?
C329 C330 1.444(7) . ?
C330 C331 1.438(7) . ?
C330 C380 1.444(7) . ?
C331 C332 1.444(8) . ?
C332 C333 1.434(8) . ?
C332 C362 1.439(7) . ?
C333 C334 1.447(7) . ?
C334 C335 1.433(7) . ?
C334 C364 1.438(7) . ?
C335 C336 1.444(8) . ?
C336 C337 1.439(8) . ?
C336 C366 1.444(7) . ?
C337 C338 1.437(7) . ?
C338 C339 1.435(7) . ?
C338 C368 1.450(7) . ?
C339 C340 1.437(8) . ?
C340 C370 1.443(7) . ?
C341 C342 1.443(8) . ?
C341 C345 1.443(8) . ?
C341 C349 1.444(7) . ?
C342 C343 1.433(8) . ?
C342 C352 1.438(7) . ?
C343 C344 1.431(8) . ?
C343 C355 1.445(7) . ?
C344 C345 1.433(8) . ?
C344 C358 1.443(7) . ?
C345 C346 1.438(7) . ?
C346 C360 1.443(7) . ?
C346 C347 1.444(7) . ?
C347 C363 1.433(8) . ?
C347 C348 1.438(8) . ?
C348 C365 1.439(8) . ?
C348 C349 1.443(7) . ?
C349 C350 1.441(7) . ?
C350 C367 1.435(8) . ?
C350 C351 1.441(8) . ?
C351 C369 1.441(8) . ?
C351 C352 1.444(7) . ?
C352 C353 1.442(7) . ?
C353 C354 1.437(8) . ?
C353 C371 1.439(8) . ?
C354 C355 1.440(7) . ?
C354 C373 1.444(8) . ?
C355 C356 1.438(7) . ?
C356 C357 1.435(8) . ?
C356 C375 1.449(8) . ?
C357 C377 1.435(8) . ?
C357 C358 1.442(7) . ?
C358 C359 1.440(7) . ?
C359 C379 1.439(8) . ?
C359 C360 1.441(8) . ?
C360 C361 1.437(8) . ?
C361 C380 1.438(8) . ?
C361 C362 1.441(7) . ?
C362 C363 1.444(7) . ?
C363 C364 1.435(8) . ?
C364 C365 1.444(8) . ?
C365 C366 1.440(7) . ?
C366 C367 1.436(7) . ?
C367 C368 1.433(8) . ?
C368 C369 1.433(8) . ?
C369 C370 1.443(7) . ?
C370 C371 1.435(7) . ?
C371 C372 1.437(8) . ?
C372 C373 1.436(8) . ?
C373 C374 1.437(7) . ?
C374 C375 1.438(7) . ?
C375 C376 1.445(8) . ?
C376 C377 1.437(8) . ?
C377 C378 1.439(7) . ?
C378 C379 1.441(7) . ?
C379 C380 1.432(8) . ?
C201 C205 1.549(8) . ?
C201 C209 1.550(8) . ?
C201 C202 1.551(8) . ?
C201 C201 1.638(19) 3_565 ?
C202 C203 1.433(8) . ?
C202 C212 1.441(8) . ?
C205 C204 1.439(8) . ?
C205 C206 1.447(8) . ?
C209 C208 1.428(8) . ?
C209 C210 1.430(8) . ?
C203 C215 1.430(7) . ?
C203 C204 1.445(8) . ?
C204 C218 1.430(7) . ?
C206 C220 1.430(7) . ?
C206 C207 1.444(7) . ?
C207 C208 1.437(8) . ?
C207 C223 1.447(8) . ?
C208 C225 1.444(8) . ?
C210 C211 1.426(8) . ?
C210 C227 1.439(8) . ?
C211 C229 1.433(8) . ?
C211 C212 1.452(7) . ?
C212 C213 1.429(7) . ?
C213 C231 1.436(8) . ?
C213 C214 1.447(8) . ?
C214 C233 1.436(8) . ?
C214 C215 1.438(7) . ?
C215 C216 1.440(7) . ?
C216 C235 1.435(8) . ?
C216 C217 1.444(8) . ?
C217 C218 1.436(7) . ?
C217 C237 1.440(8) . ?
C218 C219 1.437(7) . ?
C219 C239 1.439(8) . ?
C219 C220 1.440(8) . ?
C220 C221 1.441(8) . ?
C221 C222 1.440(7) . ?
C221 C240 1.444(8) . ?
C222 C272 1.436(7) . ?
C222 C223 1.437(7) . ?
C223 C224 1.443(8) . ?
C224 C274 1.434(7) . ?
C224 C225 1.442(8) . ?
C225 C226 1.435(7) . ?
C226 C227 1.438(7) . ?
C226 C276 1.438(7) . ?
C227 C228 1.437(8) . ?
C228 C278 1.438(7) . ?
C228 C229 1.441(8) . ?
C229 C230 1.437(7) . ?
C230 C280 1.438(7) . ?
C230 C231 1.443(7) . ?
C231 C232 1.432(8) . ?
C232 C233 1.431(8) . ?
C232 C262 1.439(7) . ?
C233 C234 1.436(7) . ?
C234 C235 1.437(7) . ?
C234 C264 1.441(7) . ?
C235 C236 1.438(8) . ?
C236 C237 1.432(8) . ?
C236 C266 1.437(7) . ?
C237 C238 1.442(7) . ?
C238 C268 1.433(7) . ?
C238 C239 1.437(7) . ?
C239 C240 1.438(8) . ?
C240 C270 1.436(7) . ?
C241 C245 1.436(8) . ?
C241 C242 1.439(8) . ?
C241 C249 1.447(7) . ?
C242 C252 1.431(7) . ?
C242 C243 1.443(8) . ?
C243 C255 1.436(7) . ?
C243 C244 1.436(8) . ?
C244 C258 1.435(7) . ?
C244 C245 1.438(8) . ?
C245 C246 1.436(7) . ?
C246 C260 1.438(7) . ?
C246 C247 1.439(7) . ?
C247 C248 1.436(8) . ?
C247 C263 1.438(8) . ?
C248 C249 1.438(7) . ?
C248 C265 1.441(8) . ?
C249 C250 1.435(7) . ?
C250 C251 1.432(8) . ?
C250 C267 1.433(8) . ?
C251 C269 1.433(8) . ?
C251 C252 1.445(7) . ?
C252 C253 1.437(7) . ?
C253 C271 1.436(8) . ?
C253 C254 1.444(8) . ?
C254 C273 1.435(8) . ?
C254 C255 1.436(7) . ?
C255 C256 1.439(7) . ?
C256 C275 1.435(8) . ?
C256 C257 1.438(8) . ?
C257 C277 1.437(8) . ?
C257 C258 1.438(7) . ?
C258 C259 1.437(7) . ?
C259 C260 1.432(8) . ?
C259 C279 1.438(8) . ?
C260 C261 1.434(8) . ?
C261 C280 1.437(8) . ?
C261 C262 1.438(7) . ?
C262 C263 1.440(7) . ?
C263 C264 1.431(8) . ?
C264 C265 1.436(8) . ?
C265 C266 1.435(7) . ?
C266 C267 1.443(7) . ?
C267 C268 1.442(8) . ?
C268 C269 1.438(8) . ?
C269 C270 1.441(7) . ?
C270 C271 1.441(7) . ?
C271 C272 1.434(8) . ?
C272 C273 1.437(8) . ?
C273 C274 1.443(7) . ?
C274 C275 1.439(7) . ?
C275 C276 1.438(8) . ?
C276 C277 1.440(8) . ?
C277 C278 1.438(7) . ?
C278 C279 1.437(7) . ?
C279 C280 1.435(8) . ?
C101 C109 1.565(9) . ?
C101 C105 1.566(9) . ?
C101 C102 1.567(9) . ?
C101 C101 1.65(2) 3_565 ?
C102 C103 1.430(8) . ?
C102 C112 1.442(8) . ?
C105 C104 1.436(9) . ?
C105 C106 1.437(8) . ?
C109 C110 1.425(9) . ?
C109 C108 1.428(9) . ?
C103 C115 1.432(7) . ?
C103 C104 1.445(9) . ?
C104 C118 1.427(7) . ?
C106 C120 1.425(8) . ?
C106 C107 1.445(8) . ?
C107 C108 1.435(9) . ?
C107 C123 1.437(8) . ?
C108 C125 1.439(9) . ?
C110 C111 1.433(9) . ?
C110 C127 1.441(9) . ?
C111 C129 1.436(8) . ?
C111 C112 1.439(8) . ?
C112 C113 1.431(8) . ?
C113 C131 1.439(8) . ?
C113 C114 1.442(9) . ?
C114 C115 1.432(8) . ?
C114 C133 1.443(9) . ?
C115 C116 1.433(7) . ?
C116 C135 1.438(8) . ?
C116 C117 1.445(9) . ?
C117 C118 1.428(7) . ?
C117 C137 1.437(8) . ?
C118 C119 1.434(7) . ?
C119 C139 1.436(8) . ?
C119 C120 1.438(8) . ?
C120 C121 1.440(8) . ?
C121 C122 1.431(7) . ?
C121 C140 1.441(9) . ?
C122 C123 1.431(7) . ?
C122 C172 1.434(7) . ?
C123 C124 1.440(9) . ?
C124 C174 1.433(7) . ?
C124 C125 1.435(8) . ?
C125 C126 1.434(7) . ?
C126 C176 1.425(7) . ?
C126 C127 1.437(7) . ?
C127 C128 1.438(8) . ?
C128 C178 1.428(7) . ?
C128 C129 1.440(8) . ?
C129 C130 1.430(7) . ?
C130 C131 1.430(7) . ?
C130 C180 1.436(7) . ?
C131 C132 1.448(9) . ?
C132 C162 1.426(7) . ?
C132 C133 1.441(8) . ?
C133 C134 1.443(7) . ?
C134 C164 1.428(7) . ?
C134 C135 1.431(7) . ?
C135 C136 1.438(8) . ?
C136 C166 1.430(7) . ?
C136 C137 1.438(8) . ?
C137 C138 1.432(7) . ?
C138 C168 1.429(7) . ?
C138 C139 1.433(7) . ?
C139 C140 1.436(8) . ?
C140 C170 1.431(7) . ?
C141 C149 1.431(7) . ?
C141 C145 1.440(8) . ?
C141 C142 1.441(8) . ?
C142 C152 1.431(7) . ?
C142 C143 1.439(8) . ?
C143 C155 1.432(7) . ?
C143 C144 1.434(8) . ?
C144 C158 1.428(7) . ?
C144 C145 1.435(8) . ?
C145 C146 1.432(7) . ?
C146 C160 1.428(7) . ?
C146 C147 1.435(7) . ?
C147 C148 1.436(9) . ?
C147 C163 1.437(8) . ?
C148 C149 1.429(7) . ?
C148 C165 1.436(8) . ?
C149 C150 1.435(7) . ?
C150 C167 1.436(8) . ?
C150 C151 1.437(9) . ?
C151 C152 1.431(7) . ?
C151 C169 1.437(9) . ?
C152 C153 1.431(7) . ?
C153 C154 1.438(9) . ?
C153 C171 1.439(9) . ?
C154 C155 1.431(7) . ?
C154 C173 1.440(9) . ?
C155 C156 1.429(7) . ?
C156 C157 1.437(9) . ?
C156 C175 1.440(8) . ?
C157 C158 1.433(7) . ?
C157 C177 1.434(8) . ?
C158 C159 1.437(7) . ?
C159 C179 1.435(9) . ?
C159 C160 1.438(8) . ?
C160 C161 1.444(9) . ?
C161 C162 1.430(7) . ?
C161 C180 1.441(8) . ?
C162 C163 1.433(7) . ?
C163 C164 1.438(9) . ?
C164 C165 1.436(8) . ?
C165 C166 1.433(7) . ?
C166 C167 1.430(7) . ?
C167 C168 1.439(8) . ?
C168 C169 1.437(8) . ?
C169 C170 1.431(7) . ?
C170 C171 1.431(7) . ?
C171 C172 1.440(8) . ?
C172 C173 1.435(8) . ?
C173 C174 1.430(7) . ?
C174 C175 1.431(7) . ?
C175 C176 1.444(8) . ?
C176 C177 1.443(8) . ?
C177 C178 1.433(7) . ?
C178 C179 1.431(7) . ?
C179 C180 1.437(9) . ?
Na O11B 2.480(17) . ?
Na O31B 2.512(18) . ?
Na O21A 2.545(19) . ?
Na O12B 2.564(19) . ?
Na O22B 2.564(18) . ?
Na O21B 2.566(19) . ?
Na O11A 2.582(17) . ?
Na O32A 2.583(18) . ?
Na O31A 2.593(18) . ?
Na O22A 2.608(18) . ?
Na O12A 2.641(18) . ?
Na O32B 2.648(18) . ?
N21 C31A 1.42(3) . ?
N21 C21A 1.43(3) . ?
N21 C11B 1.49(3) . ?
N21 C31B 1.52(3) . ?
N21 C21B 1.52(3) . ?
N21 C11A 1.53(3) . ?
N22 C26B 1.37(3) . ?
N22 C16A 1.38(3) . ?
N22 C36B 1.50(3) . ?
N22 C36A 1.53(3) . ?
N22 C16B 1.53(3) . ?
N22 C26A 1.59(3) . ?
C11A C12A 1.42(4) . ?
C12A O11A 1.35(3) . ?
O11A C13A 1.39(2) . ?
C13A C14A 1.53(2) . ?
C14A O12A 1.373(19) . ?
O12A C15A 1.45(3) . ?
C15A C16A 1.69(4) . ?
C21A C22A 1.64(4) . ?
C22A O21A 1.38(4) . ?
O21A C23A 1.49(4) . ?
C23A C24A 1.37(6) . ?
C24A O22A 1.38(5) . ?
O22A C25A 1.32(3) . ?
C25A C26A 1.47(4) . ?
C31A C32A 1.68(4) . ?
C32A O31A 1.32(3) . ?
O31A C33A 1.34(6) . ?
C33A C34A 1.69(6) . ?
C34A O32A 1.39(4) . ?
O32A C35A 1.36(3) . ?
C35A C36A 1.48(4) . ?
C11B C12B 1.32(4) . ?
C12B O11B 1.62(3) . ?
O12B C15B 1.51(3) . ?
C15B C16B 1.50(4) . ?
C21B C22B 1.54(4) . ?
C22B O21B 1.41(4) . ?
O21B C23B 1.29(4) . ?
C23B C24B 1.70(5) . ?
C24B O22B 1.41(4) . ?
O22B C25B 1.55(3) . ?
C25B C26B 1.51(4) . ?
C31B C32B 1.54(4) . ?
C32B O31B 1.57(3) . ?
O31B C33B 1.46(6) . ?
C33B C34B 1.22(5) . ?
C34B O32B 1.59(5) . ?
O32B C35B 1.37(3) . ?
C35B C36B 1.43(4) . ?
Cl1 C1S 1.773(6) . ?
Cl2 C2S 1.772(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C11S 1.773(6) . ?
Cl4 C12S 1.772(6) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.773(6) . ?
Cl6 C22S 1.773(6) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl7 C31S 1.774(6) . ?
Cl8 C32S 1.774(6) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl9 C41S 1.773(6) . ?
Cl10 C42S 1.773(6) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl11 C51S 1.774(6) . ?
Cl12 C52S 1.774(6) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?

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
Sc7 N3 Sc9 132.3(4) . . ?
Sc7 N3 Sc8 130.6(4) . . ?
Sc9 N3 Sc8 96.3(3) . . ?
N3 Sc7 C349 172.2(8) . . ?
N3 Sc7 C348 149.7(5) . . ?
C349 Sc7 C348 37.2(3) . . ?
N3 Sc7 C350 142.7(5) . . ?
C349 Sc7 C350 35.9(3) . . ?
C348 Sc7 C350 62.4(3) . . ?
N3 Sc7 C341 138.5(9) . . ?
C349 Sc7 C341 34.9(3) . . ?
C348 Sc7 C341 61.2(3) . . ?
C350 Sc7 C341 59.9(3) . . ?
N3 Sc7 C365 125.6(7) . . ?
C349 Sc7 C365 62.2(4) . . ?
C348 Sc7 C365 33.0(3) . . ?
C350 Sc7 C365 68.7(4) . . ?
C341 Sc7 C365 92.9(4) . . ?
N3 Sc7 C347 122.9(4) . . ?
C349 Sc7 C347 61.5(3) . . ?
C348 Sc7 C347 32.5(2) . . ?
C350 Sc7 C347 93.4(4) . . ?
C341 Sc7 C347 67.2(4) . . ?
C365 Sc7 C347 51.0(3) . . ?
N3 Sc7 C367 122.0(7) . . ?
C349 Sc7 C367 60.7(4) . . ?
C348 Sc7 C367 68.8(4) . . ?
C350 Sc7 C367 31.9(2) . . ?
C341 Sc7 C367 90.9(4) . . ?
C365 Sc7 C367 55.5(4) . . ?
C347 Sc7 C367 100.2(4) . . ?
N3 Sc7 C366 114.9(8) . . ?
C349 Sc7 C366 71.3(4) . . ?
C348 Sc7 C366 58.1(3) . . ?
C350 Sc7 C366 57.1(3) . . ?
C341 Sc7 C366 106.2(4) . . ?
C365 Sc7 C366 31.0(2) . . ?
C347 Sc7 C366 81.9(4) . . ?
C367 Sc7 C366 30.6(2) . . ?
N3 Sc7 C345 117.4(7) . . ?
C349 Sc7 C345 58.8(4) . . ?
C348 Sc7 C345 66.8(4) . . ?
C350 Sc7 C345 90.0(4) . . ?
C341 Sc7 C345 30.9(2) . . ?
C365 Sc7 C345 98.7(4) . . ?
C347 Sc7 C345 53.9(3) . . ?
C367 Sc7 C345 119.3(3) . . ?
C366 Sc7 C345 124.1(4) . . ?
N3 Sc7 C346 110.8(5) . . ?
C349 Sc7 C346 69.4(3) . . ?
C348 Sc7 C346 56.6(3) . . ?
C350 Sc7 C346 105.3(4) . . ?
C341 Sc7 C346 55.3(3) . . ?
C365 Sc7 C346 81.0(3) . . ?
C347 Sc7 C346 30.2(2) . . ?
C367 Sc7 C346 124.4(4) . . ?
C366 Sc7 C346 111.7(4) . . ?
C345 Sc7 C346 29.5(2) . . ?
N3 Sc7 C351 117.4(4) . . ?
C349 Sc7 C351 58.0(3) . . ?
C348 Sc7 C351 91.2(4) . . ?
C350 Sc7 C351 30.2(2) . . ?
C341 Sc7 C351 64.4(3) . . ?
C365 Sc7 C351 97.7(4) . . ?
C347 Sc7 C351 119.4(4) . . ?
C367 Sc7 C351 48.2(3) . . ?
C366 Sc7 C351 78.7(3) . . ?
C345 Sc7 C351 93.8(4) . . ?
C346 Sc7 C351 119.5(4) . . ?
N3 Sc8 C329 165.9(8) . . ?
N3 Sc8 C311 154.2(6) . . ?
C329 Sc8 C311 38.8(3) . . ?
N3 Sc8 C330 135.9(4) . . ?
C329 Sc8 C330 38.2(3) . . ?
C311 Sc8 C330 67.4(4) . . ?
N3 Sc8 C328 132.8(8) . . ?
C329 Sc8 C328 37.0(3) . . ?
C311 Sc8 C328 61.0(4) . . ?
C330 Sc8 C328 64.8(4) . . ?
N3 Sc8 C310 126.1(4) . . ?
C329 Sc8 C310 60.6(4) . . ?
C311 Sc8 C310 36.2(3) . . ?
C330 Sc8 C310 97.7(4) . . ?
C328 Sc8 C310 56.5(4) . . ?
N3 Sc8 C312 127.8(8) . . ?
C329 Sc8 C312 66.0(3) . . ?
C311 Sc8 C312 35.6(3) . . ?
C330 Sc8 C312 74.8(4) . . ?
C328 Sc8 C312 96.0(4) . . ?
C310 Sc8 C312 60.9(3) . . ?
N3 Sc8 C327 119.1(6) . . ?
C329 Sc8 C327 58.4(4) . . ?
C311 Sc8 C327 58.0(4) . . ?
C330 Sc8 C327 94.3(4) . . ?
C328 Sc8 C327 32.8(3) . . ?
C310 Sc8 C327 32.5(2) . . ?
C312 Sc8 C327 90.6(3) . . ?
N3 Sc8 C331 120.9(6) . . ?
C329 Sc8 C331 61.5(4) . . ?
C311 Sc8 C331 71.4(4) . . ?
C330 Sc8 C331 32.5(3) . . ?
C328 Sc8 C331 95.2(4) . . ?
C310 Sc8 C331 107.5(4) . . ?
C312 Sc8 C331 58.1(3) . . ?
C327 Sc8 C331 119.4(4) . . ?
N3 Sc8 C313 118.9(7) . . ?
C329 Sc8 C313 70.9(4) . . ?
C311 Sc8 C313 58.7(4) . . ?
C330 Sc8 C313 58.1(3) . . ?
C328 Sc8 C313 107.7(4) . . ?
C310 Sc8 C313 90.9(4) . . ?
C312 Sc8 C313 31.4(2) . . ?
C327 Sc8 C313 116.5(4) . . ?
C331 Sc8 C313 30.62(19) . . ?
N3 Sc8 C378 107.8(7) . . ?
C329 Sc8 C378 58.8(4) . . ?
C311 Sc8 C378 90.8(4) . . ?
C330 Sc8 C378 67.7(4) . . ?
C328 Sc8 C378 30.6(3) . . ?
C310 Sc8 C378 84.3(4) . . ?
C312 Sc8 C378 124.1(4) . . ?
C327 Sc8 C378 54.0(3) . . ?
C331 Sc8 C378 99.7(4) . . ?
C313 Sc8 C378 124.4(4) . . ?
N3 Sc8 Sc9 41.8(2) . . ?
C329 Sc8 Sc9 142.1(4) . . ?
C311 Sc8 Sc9 116.2(4) . . ?
C330 Sc8 Sc9 174.5(5) . . ?
C328 Sc8 Sc9 112.6(4) . . ?
C310 Sc8 Sc9 84.3(3) . . ?
C312 Sc8 Sc9 110.6(4) . . ?
C327 Sc8 Sc9 84.6(3) . . ?
C331 Sc8 Sc9 151.5(5) . . ?
C313 Sc8 Sc9 127.1(4) . . ?
C378 Sc8 Sc9 107.4(4) . . ?
N3 Sc9 C323 164.4(9) . . ?
N3 Sc9 C307 153.9(6) . . ?
C323 Sc9 C307 38.2(3) . . ?
N3 Sc9 C322 138.9(4) . . ?
C323 Sc9 C322 37.5(3) . . ?
C307 Sc9 C322 66.2(4) . . ?
N3 Sc9 C306 129.6(8) . . ?
C323 Sc9 C306 66.1(3) . . ?
C307 Sc9 C306 36.0(3) . . ?
C322 Sc9 C306 74.8(3) . . ?
N3 Sc9 C324 131.0(8) . . ?
C323 Sc9 C324 35.6(3) . . ?
C307 Sc9 C324 59.6(4) . . ?
C322 Sc9 C324 63.0(3) . . ?
C306 Sc9 C324 94.9(4) . . ?
N3 Sc9 C308 124.4(4) . . ?
C323 Sc9 C308 59.3(4) . . ?
C307 Sc9 C308 35.7(3) . . ?
C322 Sc9 C308 95.8(4) . . ?
C306 Sc9 C308 60.8(3) . . ?
C324 Sc9 C308 55.4(4) . . ?
N3 Sc9 C321 124.9(6) . . ?
C323 Sc9 C321 61.0(4) . . ?
C307 Sc9 C321 70.8(4) . . ?
C322 Sc9 C321 32.4(2) . . ?
C306 Sc9 C321 58.4(3) . . ?
C324 Sc9 C321 93.4(4) . . ?
C308 Sc9 C321 106.5(4) . . ?
N3 Sc9 C325 117.4(6) . . ?
C323 Sc9 C325 56.4(4) . . ?
C307 Sc9 C325 56.4(4) . . ?
C322 Sc9 C325 91.6(4) . . ?
C306 Sc9 C325 89.5(3) . . ?
C324 Sc9 C325 32.0(3) . . ?
C308 Sc9 C325 31.7(2) . . ?
C321 Sc9 C325 117.0(4) . . ?
N3 Sc9 C320 121.7(8) . . ?
C323 Sc9 C320 71.4(4) . . ?
C307 Sc9 C320 59.2(4) . . ?
C322 Sc9 C320 58.6(3) . . ?
C306 Sc9 C320 31.9(2) . . ?
C324 Sc9 C320 106.9(4) . . ?
C308 Sc9 C320 91.1(4) . . ?
C321 Sc9 C320 30.95(19) . . ?
C325 Sc9 C320 115.5(4) . . ?
N3 Sc9 Sc8 41.9(2) . . ?
C323 Sc9 Sc8 138.5(4) . . ?
C307 Sc9 Sc8 114.7(4) . . ?
C322 Sc9 Sc8 171.8(5) . . ?
C306 Sc9 Sc8 111.0(4) . . ?
C324 Sc9 Sc8 110.0(4) . . ?
C308 Sc9 Sc8 82.5(3) . . ?
C321 Sc9 Sc8 155.6(5) . . ?
C325 Sc9 Sc8 82.7(3) . . ?
C320 Sc9 Sc8 129.3(4) . . ?
Sc4 N2 Sc6 132.1(4) . . ?
Sc4 N2 Sc5 130.8(4) . . ?
Sc6 N2 Sc5 96.2(3) . . ?
N2 Sc4 C242 145.7(5) . . ?
N2 Sc4 C245 151.4(5) . . ?
C242 Sc4 C245 59.2(4) . . ?
N2 Sc4 C244 150.6(7) . . ?
C242 Sc4 C244 58.9(4) . . ?
C245 Sc4 C244 36.3(3) . . ?
N2 Sc4 C241 147.1(8) . . ?
C242 Sc4 C241 36.3(2) . . ?
C245 Sc4 C241 36.0(2) . . ?
C244 Sc4 C241 60.5(4) . . ?
N2 Sc4 C243 146.5(7) . . ?
C242 Sc4 C243 36.0(3) . . ?
C245 Sc4 C243 59.7(4) . . ?
C244 Sc4 C243 35.0(2) . . ?
C241 Sc4 C243 60.9(4) . . ?
N2 Sc4 C246 118.8(5) . . ?
C242 Sc4 C246 90.5(5) . . ?
C245 Sc4 C246 32.7(3) . . ?
C244 Sc4 C246 59.1(4) . . ?
C241 Sc4 C246 59.1(4) . . ?
C243 Sc4 C246 90.4(5) . . ?
N2 Sc4 C252 113.3(5) . . ?
C242 Sc4 C252 32.4(3) . . ?
C245 Sc4 C252 90.1(5) . . ?
C244 Sc4 C252 89.2(4) . . ?
C241 Sc4 C252 59.0(4) . . ?
C243 Sc4 C252 58.3(4) . . ?
C246 Sc4 C252 118.1(5) . . ?
N2 Sc4 C249 115.2(7) . . ?
C242 Sc4 C249 59.2(4) . . ?
C245 Sc4 C249 59.0(4) . . ?
C244 Sc4 C249 90.9(4) . . ?
C241 Sc4 C249 32.0(3) . . ?
C243 Sc4 C249 91.2(4) . . ?
C246 Sc4 C249 64.6(3) . . ?
C252 Sc4 C249 64.5(3) . . ?
N2 Sc4 C258 119.7(7) . . ?
C242 Sc4 C258 88.1(4) . . ?
C245 Sc4 C258 58.1(4) . . ?
C244 Sc4 C258 31.0(3) . . ?
C241 Sc4 C258 89.8(4) . . ?
C243 Sc4 C258 56.5(3) . . ?
C246 Sc4 C258 63.6(3) . . ?
C252 Sc4 C258 114.7(5) . . ?
C249 Sc4 C258 117.0(4) . . ?
N2 Sc4 C255 115.9(6) . . ?
C242 Sc4 C255 57.7(4) . . ?
C245 Sc4 C255 88.8(4) . . ?
C244 Sc4 C255 56.7(3) . . ?
C241 Sc4 C255 89.9(4) . . ?
C243 Sc4 C255 30.7(3) . . ?
C246 Sc4 C255 115.8(5) . . ?
C252 Sc4 C255 62.8(3) . . ?
C249 Sc4 C255 116.8(4) . . ?
C258 Sc4 C255 61.6(3) . . ?
N2 Sc5 C213 169.0(6) . . ?
N2 Sc5 C212 150.3(7) . . ?
C213 Sc5 C212 39.3(4) . . ?
N2 Sc5 C214 138.7(8) . . ?
C213 Sc5 C214 38.1(3) . . ?
C212 Sc5 C214 67.8(4) . . ?
N2 Sc5 C215 117.1(7) . . ?
C213 Sc5 C215 65.8(4) . . ?
C212 Sc5 C215 76.4(4) . . ?
C214 Sc5 C215 34.9(3) . . ?
N2 Sc5 C231 135.1(4) . . ?
C213 Sc5 C231 35.2(4) . . ?
C212 Sc5 C231 64.3(4) . . ?
C214 Sc5 C231 59.0(4) . . ?
C215 Sc5 C231 93.5(5) . . ?
N2 Sc5 C202 126.6(5) . . ?
C213 Sc5 C202 64.3(5) . . ?
C212 Sc5 C202 34.8(3) . . ?
C214 Sc5 C202 72.7(5) . . ?
C215 Sc5 C202 59.7(3) . . ?
C231 Sc5 C202 96.6(5) . . ?
N2 Sc5 C203 115.3(5) . . ?
C213 Sc5 C203 73.1(5) . . ?
C212 Sc5 C203 61.1(4) . . ?
C214 Sc5 C203 59.2(4) . . ?
C215 Sc5 C203 32.1(3) . . ?
C231 Sc5 C203 108.0(5) . . ?
C202 Sc5 C203 32.0(2) . . ?
N2 Sc5 C233 116.0(6) . . ?
C213 Sc5 C233 55.6(5) . . ?
C212 Sc5 C233 93.6(5) . . ?
C214 Sc5 C233 32.0(4) . . ?
C215 Sc5 C233 57.1(4) . . ?
C231 Sc5 C233 53.3(4) . . ?
C202 Sc5 C233 104.7(5) . . ?
C203 Sc5 C233 87.6(5) . . ?
N2 Sc5 C211 124.9(8) . . ?
C213 Sc5 C211 60.4(5) . . ?
C212 Sc5 C211 32.0(3) . . ?
C214 Sc5 C211 96.4(5) . . ?
C215 Sc5 C211 108.1(5) . . ?
C231 Sc5 C211 66.6(4) . . ?
C202 Sc5 C211 56.0(3) . . ?
C203 Sc5 C211 87.5(4) . . ?
C233 Sc5 C211 114.2(5) . . ?
N2 Sc5 C232 115.5(4) . . ?
C213 Sc5 C232 53.6(5) . . ?
C212 Sc5 C232 90.9(5) . . ?
C214 Sc5 C232 53.3(4) . . ?
C215 Sc5 C232 85.2(4) . . ?
C231 Sc5 C232 30.8(3) . . ?
C202 Sc5 C232 117.1(5) . . ?
C203 Sc5 C232 112.4(5) . . ?
C233 Sc5 C232 30.1(2) . . ?
C211 Sc5 C232 97.3(4) . . ?
N2 Sc5 C230 115.2(6) . . ?
C213 Sc5 C230 58.7(4) . . ?
C212 Sc5 C230 69.2(4) . . ?
C214 Sc5 C230 89.4(5) . . ?
C215 Sc5 C230 123.0(5) . . ?
C231 Sc5 C230 30.7(3) . . ?
C202 Sc5 C230 103.5(5) . . ?
C203 Sc5 C230 128.0(5) . . ?
C233 Sc5 C230 81.0(4) . . ?
C211 Sc5 C230 53.4(3) . . ?
C232 Sc5 C230 52.6(3) . . ?
C220 Sc6 N2 165.2(9) . . ?
C220 Sc6 C206 40.1(4) . . ?
N2 Sc6 C206 151.2(6) . . ?
C220 Sc6 C221 37.8(3) . . ?
N2 Sc6 C221 139.4(5) . . ?
C206 Sc6 C221 68.1(5) . . ?
C220 Sc6 C219 37.8(3) . . ?
N2 Sc6 C219 128.1(8) . . ?
C206 Sc6 C219 67.9(5) . . ?
C221 Sc6 C219 59.8(4) . . ?
C220 Sc6 C222 64.4(5) . . ?
N2 Sc6 C222 121.4(6) . . ?
C206 Sc6 C222 75.3(5) . . ?
C221 Sc6 C222 34.0(3) . . ?
C219 Sc6 C222 93.6(5) . . ?
C220 Sc6 C207 63.9(5) . . ?
N2 Sc6 C207 130.9(8) . . ?
C206 Sc6 C207 34.2(3) . . ?
C221 Sc6 C207 71.9(5) . . ?
C219 Sc6 C207 99.2(5) . . ?
C222 Sc6 C207 58.4(3) . . ?
C220 Sc6 C218 63.5(5) . . ?
N2 Sc6 C218 106.4(7) . . ?
C206 Sc6 C218 74.2(5) . . ?
C221 Sc6 C218 92.9(5) . . ?
C219 Sc6 C218 33.3(3) . . ?
C222 Sc6 C218 126.0(6) . . ?
C207 Sc6 C218 108.0(5) . . ?
C220 Sc6 C205 62.4(5) . . ?
N2 Sc6 C205 122.6(5) . . ?
C206 Sc6 C205 33.3(3) . . ?
C221 Sc6 C205 98.0(5) . . ?
C219 Sc6 C205 70.2(5) . . ?
C222 Sc6 C205 108.3(5) . . ?
C207 Sc6 C205 56.9(3) . . ?
C218 Sc6 C205 56.7(3) . . ?
C220 Sc6 C240 56.0(5) . . ?
N2 Sc6 C240 114.1(5) . . ?
C206 Sc6 C240 94.7(5) . . ?
C221 Sc6 C240 32.2(4) . . ?
C219 Sc6 C240 53.0(4) . . ?
C222 Sc6 C240 56.4(3) . . ?
C207 Sc6 C240 104.0(4) . . ?
C218 Sc6 C240 83.1(4) . . ?
C205 Sc6 C240 116.6(5) . . ?
C220 Sc6 C223 71.5(5) . . ?
N2 Sc6 C223 121.0(8) . . ?
C206 Sc6 C223 59.9(4) . . ?
C221 Sc6 C223 57.7(5) . . ?
C219 Sc6 C223 108.7(5) . . ?
C222 Sc6 C223 31.1(3) . . ?
C207 Sc6 C223 31.3(2) . . ?
C218 Sc6 C223 131.6(5) . . ?
C205 Sc6 C223 87.8(4) . . ?
C240 Sc6 C223 86.2(5) . . ?
C220 Sc6 C204 70.6(5) . . ?
N2 Sc6 C204 106.5(5) . . ?
C206 Sc6 C204 59.1(4) . . ?
C221 Sc6 C204 107.9(5) . . ?
C219 Sc6 C204 56.9(4) . . ?
C222 Sc6 C204 131.9(5) . . ?
C207 Sc6 C204 87.3(4) . . ?
C218 Sc6 C204 30.5(2) . . ?
C205 Sc6 C204 30.6(2) . . ?
C240 Sc6 C204 109.9(5) . . ?
C223 Sc6 C204 117.7(4) . . ?
Sc1 N1 Sc3 132.3(5) . . ?
Sc1 N1 Sc2 131.0(4) . . ?
Sc3 N1 Sc2 96.2(3) . . ?
N1 Sc1 C143 157.6(10) . . ?
N1 Sc1 C144 157.7(9) . . ?
C143 Sc1 C144 35.3(3) . . ?
N1 Sc1 C145 144.0(9) . . ?
C143 Sc1 C145 58.4(6) . . ?
C144 Sc1 C145 34.9(3) . . ?
N1 Sc1 C142 143.8(9) . . ?
C143 Sc1 C142 35.1(3) . . ?
C144 Sc1 C142 58.5(6) . . ?
C145 Sc1 C142 58.3(6) . . ?
N1 Sc1 C141 137.9(12) . . ?
C143 Sc1 C141 57.8(6) . . ?
C144 Sc1 C141 57.7(6) . . ?
C145 Sc1 C141 34.7(3) . . ?
C142 Sc1 C141 34.7(3) . . ?
N1 Sc1 C155 126.2(10) . . ?
C143 Sc1 C155 32.2(5) . . ?
C144 Sc1 C155 58.3(6) . . ?
C145 Sc1 C155 89.0(7) . . ?
C142 Sc1 C155 57.9(6) . . ?
C141 Sc1 C155 88.3(7) . . ?
N1 Sc1 C158 126.8(10) . . ?
C143 Sc1 C158 57.9(6) . . ?
C144 Sc1 C158 31.6(5) . . ?
C145 Sc1 C158 57.3(5) . . ?
C142 Sc1 C158 88.5(7) . . ?
C141 Sc1 C158 87.7(7) . . ?
C155 Sc1 C158 63.7(6) . . ?
N1 Sc1 C152 113.4(8) . . ?
C143 Sc1 C152 57.5(6) . . ?
C144 Sc1 C152 88.4(7) . . ?
C145 Sc1 C152 88.0(7) . . ?
C142 Sc1 C152 31.4(5) . . ?
C141 Sc1 C152 57.1(6) . . ?
C155 Sc1 C152 63.1(5) . . ?
C158 Sc1 C152 115.4(8) . . ?
N1 Sc1 C146 113.7(8) . . ?
C143 Sc1 C146 88.2(7) . . ?
C144 Sc1 C146 57.2(6) . . ?
C145 Sc1 C146 31.3(5) . . ?
C142 Sc1 C146 87.8(7) . . ?
C141 Sc1 C146 56.9(5) . . ?
C155 Sc1 C146 115.5(7) . . ?
C158 Sc1 C146 62.7(5) . . ?
C152 Sc1 C146 114.1(8) . . ?
N1 Sc1 C149 107.1(11) . . ?
C143 Sc1 C149 87.0(7) . . ?
C144 Sc1 C149 86.9(7) . . ?
C145 Sc1 C149 56.3(6) . . ?
C142 Sc1 C149 56.3(6) . . ?
C141 Sc1 C149 30.8(5) . . ?
C155 Sc1 C149 114.2(7) . . ?
C158 Sc1 C149 113.6(7) . . ?
C152 Sc1 C149 61.9(5) . . ?
C146 Sc1 C149 61.9(5) . . ?
C119 Sc2 C120 41.5(4) . . ?
C119 Sc2 N1 149.3(13) . . ?
C120 Sc2 N1 169.2(13) . . ?
C119 Sc2 C118 39.1(7) . . ?
C120 Sc2 C118 70.7(8) . . ?
N1 Sc2 C118 118.8(10) . . ?
C119 Sc2 C106 69.4(7) . . ?
C120 Sc2 C106 37.5(6) . . ?
N1 Sc2 C106 135.9(12) . . ?
C118 Sc2 C106 77.7(7) . . ?
C119 Sc2 C121 63.4(8) . . ?
C120 Sc2 C121 37.5(6) . . ?
N1 Sc2 C121 136.8(8) . . ?
C118 Sc2 C121 101.5(8) . . ?
C106 Sc2 C121 64.3(7) . . ?
C119 Sc2 C139 36.7(6) . . ?
C120 Sc2 C139 63.0(7) . . ?
N1 Sc2 C139 124.5(10) . . ?
C118 Sc2 C139 64.7(8) . . ?
C106 Sc2 C139 99.5(7) . . ?
C121 Sc2 C139 58.5(7) . . ?
C119 Sc2 C140 59.4(8) . . ?
C120 Sc2 C140 59.8(7) . . ?
N1 Sc2 C140 121.1(7) . . ?
C118 Sc2 C140 95.5(8) . . ?
C106 Sc2 C140 94.9(7) . . ?
C121 Sc2 C140 33.7(4) . . ?
C139 Sc2 C140 33.4(4) . . ?
C119 Sc2 C104 61.8(8) . . ?
C120 Sc2 C104 73.3(8) . . ?
N1 Sc2 C104 111.7(8) . . ?
C118 Sc2 C104 32.3(4) . . ?
C106 Sc2 C104 59.2(5) . . ?
C121 Sc2 C104 110.8(8) . . ?
C139 Sc2 C104 94.9(9) . . ?
C140 Sc2 C104 121.0(9) . . ?
C119 Sc2 C105 73.5(8) . . ?
C120 Sc2 C105 61.4(8) . . ?
N1 Sc2 C105 117.6(9) . . ?
C118 Sc2 C105 59.7(5) . . ?
C106 Sc2 C105 32.4(4) . . ?
C121 Sc2 C105 95.2(9) . . ?
C139 Sc2 C105 110.2(8) . . ?
C140 Sc2 C105 121.0(9) . . ?
C104 Sc2 C105 31.1(3) . . ?
C119 Sc2 C122 93.4(9) . . ?
C120 Sc2 C122 59.2(7) . . ?
N1 Sc2 C122 111.6(10) . . ?
C118 Sc2 C122 129.5(9) . . ?
C106 Sc2 C122 67.2(7) . . ?
C121 Sc2 C122 30.7(5) . . ?
C139 Sc2 C122 86.2(7) . . ?
C140 Sc2 C122 54.7(5) . . ?
C104 Sc2 C122 125.8(8) . . ?
C105 Sc2 C122 98.6(8) . . ?
C119 Sc2 Sc3 125.3(9) . . ?
C120 Sc2 Sc3 140.2(9) . . ?
N1 Sc2 Sc3 41.9(2) . . ?
C118 Sc2 Sc3 86.2(8) . . ?
C106 Sc2 Sc3 107.3(8) . . ?
C121 Sc2 Sc3 166.5(9) . . ?
C139 Sc2 Sc3 134.9(8) . . ?
C140 Sc2 Sc3 157.6(7) . . ?
C104 Sc2 Sc3 70.2(7) . . ?
C105 Sc2 Sc3 79.1(8) . . ?
C122 Sc2 Sc3 137.5(8) . . ?
C114 Sc3 N1 141.7(13) . . ?
C114 Sc3 C113 41.0(5) . . ?
N1 Sc3 C113 172.0(9) . . ?
C114 Sc3 C112 71.7(8) . . ?
N1 Sc3 C112 144.3(12) . . ?
C113 Sc3 C112 38.1(5) . . ?
C114 Sc3 C115 38.5(7) . . ?
N1 Sc3 C115 118.5(11) . . ?
C113 Sc3 C115 68.3(8) . . ?
C112 Sc3 C115 78.5(8) . . ?
C114 Sc3 C131 58.7(7) . . ?
N1 Sc3 C131 135.6(7) . . ?
C113 Sc3 C131 36.5(5) . . ?
C112 Sc3 C131 64.6(6) . . ?
C115 Sc3 C131 96.2(8) . . ?
C114 Sc3 C102 77.6(9) . . ?
N1 Sc3 C102 123.2(9) . . ?
C113 Sc3 C102 63.1(8) . . ?
C112 Sc3 C102 34.2(5) . . ?
C115 Sc3 C102 61.5(6) . . ?
C131 Sc3 C102 96.7(8) . . ?
C114 Sc3 C132 52.5(8) . . ?
N1 Sc3 C132 115.8(7) . . ?
C113 Sc3 C132 58.5(6) . . ?
C112 Sc3 C132 94.5(7) . . ?
C115 Sc3 C132 88.3(8) . . ?
C131 Sc3 C132 33.4(5) . . ?
C102 Sc3 C132 120.8(8) . . ?
C114 Sc3 C103 63.4(9) . . ?
N1 Sc3 C103 115.4(7) . . ?
C113 Sc3 C103 72.6(8) . . ?
C112 Sc3 C103 60.6(5) . . ?
C115 Sc3 C103 33.0(4) . . ?
C131 Sc3 C103 108.8(8) . . ?
C102 Sc3 C103 32.1(3) . . ?
C132 Sc3 C103 115.8(9) . . ?
C114 Sc3 C133 31.4(7) . . ?
N1 Sc3 C133 117.1(10) . . ?
C113 Sc3 C133 61.6(6) . . ?
C112 Sc3 C133 98.6(7) . . ?
C115 Sc3 C133 59.0(6) . . ?
C131 Sc3 C133 56.9(6) . . ?
C102 Sc3 C133 109.0(7) . . ?
C132 Sc3 C133 31.6(3) . . ?
C103 Sc3 C133 90.5(8) . . ?
C114 Sc3 C130 89.4(8) . . ?
N1 Sc3 C130 113.5(9) . . ?
C113 Sc3 C130 58.8(7) . . ?
C112 Sc3 C130 68.2(7) . . ?
C115 Sc3 C130 125.6(9) . . ?
C131 Sc3 C130 30.9(5) . . ?
C102 Sc3 C130 101.8(8) . . ?
C132 Sc3 C130 54.7(5) . . ?
C103 Sc3 C130 127.1(8) . . ?
C133 Sc3 C130 84.5(6) . . ?
C114 Sc3 C111 97.2(8) . . ?
N1 Sc3 C111 121.2(12) . . ?
C113 Sc3 C111 57.2(6) . . ?
C112 Sc3 C111 29.7(4) . . ?
C115 Sc3 C111 108.0(8) . . ?
C131 Sc3 C111 65.4(6) . . ?
C102 Sc3 C111 53.9(5) . . ?
C132 Sc3 C111 98.8(6) . . ?
C103 Sc3 C111 85.4(6) . . ?
C133 Sc3 C111 116.9(7) . . ?
C130 Sc3 C111 52.1(4) . . ?
C301 C309 C308 105.3(7) . . ?
C301 C309 C310 105.2(7) . . ?
C308 C309 C310 106.4(7) . . ?
C301 C309 C309 112.4(16) . 3_565 ?
C308 C309 C309 115.4(15) . 3_565 ?
C310 C309 C309 111.5(15) . 3_565 ?
C302 C301 C305 115.1(12) . . ?
C302 C301 C309 122.3(7) . . ?
C305 C301 C309 121.7(7) . . ?
C325 C308 C307 110.1(12) . . ?
C325 C308 C309 124.0(7) . . ?
C307 C308 C309 125.2(7) . . ?
C325 C308 Sc9 82.6(13) . . ?
C307 C308 Sc9 63.6(10) . . ?
C309 C308 Sc9 112.2(8) . . ?
C327 C310 C311 110.5(12) . . ?
C327 C310 C309 123.3(7) . . ?
C311 C310 C309 125.0(7) . . ?
C327 C310 Sc8 80.8(14) . . ?
C311 C310 Sc8 63.8(10) . . ?
C309 C310 Sc8 112.6(8) . . ?
C303 C302 C301 102.0(14) . . ?
C303 C302 C312 121.5(6) . . ?
C301 C302 C312 122.9(9) . . ?
C302 C303 C304 110.8(13) . . ?
C302 C303 C315 120.0(6) . . ?
C304 C303 C315 120.6(6) . . ?
C303 C304 C305 109.3(13) . . ?
C303 C304 C318 120.6(6) . . ?
C305 C304 C318 119.6(6) . . ?
C301 C305 C306 123.2(9) . . ?
C301 C305 C304 102.4(13) . . ?
C306 C305 C304 120.9(6) . . ?
C305 C306 C320 119.2(5) . . ?
C305 C306 C307 118.6(5) . . ?
C320 C306 C307 118.8(5) . . ?
C305 C306 Sc9 100.8(9) . . ?
C320 C306 Sc9 85.5(8) . . ?
C307 C306 Sc9 65.7(7) . . ?
C323 C307 C306 119.3(6) . . ?
C323 C307 C308 104.9(14) . . ?
C306 C307 C308 116.4(8) . . ?
C323 C307 Sc9 66.3(10) . . ?
C306 C307 Sc9 78.4(8) . . ?
C308 C307 Sc9 80.7(11) . . ?
C329 C311 C312 119.5(6) . . ?
C329 C311 C310 105.1(14) . . ?
C312 C311 C310 117.2(8) . . ?
C329 C311 Sc8 65.3(10) . . ?
C312 C311 Sc8 81.2(8) . . ?
C310 C311 Sc8 80.1(12) . . ?
C302 C312 C313 118.2(5) . . ?
C302 C312 C311 118.6(5) . . ?
C313 C312 C311 118.6(5) . . ?
C302 C312 Sc8 100.1(9) . . ?
C313 C312 Sc8 86.1(7) . . ?
C311 C312 Sc8 63.2(7) . . ?
C314 C313 C331 103.7(14) . . ?
C314 C313 C312 119.4(6) . . ?
C331 C313 C312 120.3(6) . . ?
C314 C313 Sc8 100.3(12) . . ?
C331 C313 Sc8 71.2(9) . . ?
C312 C313 Sc8 62.5(6) . . ?
C315 C314 C333 119.8(5) . . ?
C315 C314 C313 121.2(5) . . ?
C333 C314 C313 112.9(13) . . ?
C314 C315 C316 119.8(5) . . ?
C314 C315 C303 118.4(5) . . ?
C316 C315 C303 117.9(5) . . ?
C317 C316 C315 121.0(6) . . ?
C317 C316 C335 107.3(14) . . ?
C315 C316 C335 119.8(6) . . ?
C316 C317 C337 107.5(14) . . ?
C316 C317 C318 120.3(6) . . ?
C337 C317 C318 119.2(6) . . ?
C319 C318 C304 119.1(5) . . ?
C319 C318 C317 119.6(5) . . ?
C304 C318 C317 118.0(5) . . ?
C318 C319 C320 120.9(6) . . ?
C318 C319 C339 120.0(6) . . ?
C320 C319 C339 108.4(13) . . ?
C321 C320 C306 120.1(6) . . ?
C321 C320 C319 107.8(14) . . ?
C306 C320 C319 119.2(6) . . ?
C321 C320 Sc9 72.8(9) . . ?
C306 C320 Sc9 62.6(7) . . ?
C319 C320 Sc9 102.9(12) . . ?
C322 C321 C320 120.0(6) . . ?
C322 C321 C340 119.8(6) . . ?
C320 C321 C340 107.8(14) . . ?
C322 C321 Sc9 60.0(7) . . ?
C320 C321 Sc9 76.2(9) . . ?
C340 C321 Sc9 103.0(13) . . ?
C321 C322 C323 119.4(5) . . ?
C321 C322 C372 118.8(5) . . ?
C323 C322 C372 118.3(5) . . ?
C321 C322 Sc9 87.6(8) . . ?
C323 C322 Sc9 64.2(8) . . ?
C372 C322 Sc9 100.1(9) . . ?
C324 C323 C307 109.3(13) . . ?
C324 C323 C322 120.3(6) . . ?
C307 C323 C322 120.4(6) . . ?
C324 C323 Sc9 84.5(13) . . ?
C307 C323 Sc9 75.5(11) . . ?
C322 C323 Sc9 78.3(8) . . ?
C323 C324 C325 108.8(14) . . ?
C323 C324 C374 120.2(6) . . ?
C325 C324 C374 119.5(6) . . ?
C323 C324 Sc9 59.9(11) . . ?
C325 C324 Sc9 83.5(14) . . ?
C374 C324 Sc9 91.8(9) . . ?
C308 C325 C324 106.3(14) . . ?
C308 C325 C326 119.8(9) . . ?
C324 C325 C326 120.3(6) . . ?
C308 C325 Sc9 65.7(12) . . ?
C324 C325 Sc9 64.5(12) . . ?
C326 C325 Sc9 101.2(10) . . ?
C327 C326 C376 119.0(5) . . ?
C327 C326 C325 118.7(5) . . ?
C376 C326 C325 119.2(5) . . ?
C310 C327 C328 105.5(15) . . ?
C310 C327 C326 121.0(9) . . ?
C328 C327 C326 120.8(6) . . ?
C310 C327 Sc8 66.7(13) . . ?
C328 C327 Sc8 63.3(13) . . ?
C326 C327 Sc8 102.2(10) . . ?
C327 C328 C329 110.1(14) . . ?
C327 C328 C378 119.7(6) . . ?
C329 C328 C378 120.7(6) . . ?
C327 C328 Sc8 83.9(14) . . ?
C329 C328 Sc8 61.0(11) . . ?
C378 C328 Sc8 93.4(9) . . ?
C328 C329 C311 108.3(14) . . ?
C328 C329 C330 120.0(6) . . ?
C311 C329 C330 120.6(6) . . ?
C328 C329 Sc8 82.0(13) . . ?
C311 C329 Sc8 75.9(11) . . ?
C330 C329 Sc8 78.7(8) . . ?
C331 C330 C329 119.2(5) . . ?
C331 C330 C380 118.9(5) . . ?
C329 C330 C380 118.4(5) . . ?
C331 C330 Sc8 88.8(9) . . ?
C329 C330 Sc8 63.1(8) . . ?
C380 C330 Sc8 99.9(9) . . ?
C330 C331 C313 120.0(6) . . ?
C330 C331 C332 119.3(6) . . ?
C313 C331 C332 109.4(14) . . ?
C330 C331 Sc8 58.7(7) . . ?
C313 C331 Sc8 78.2(9) . . ?
C332 C331 Sc8 103.7(13) . . ?
C333 C332 C362 120.4(6) . . ?
C333 C332 C331 109.3(14) . . ?
C362 C332 C331 120.9(6) . . ?
C332 C333 C314 104.0(15) . . ?
C332 C333 C334 119.5(6) . . ?
C314 C333 C334 119.3(6) . . ?
C335 C334 C364 119.6(5) . . ?
C335 C334 C333 119.5(5) . . ?
C364 C334 C333 118.7(5) . . ?
C334 C335 C336 119.9(6) . . ?
C334 C335 C316 119.4(6) . . ?
C336 C335 C316 109.7(13) . . ?
C337 C336 C335 105.3(14) . . ?
C337 C336 C366 119.3(6) . . ?
C335 C336 C366 119.5(6) . . ?
C338 C337 C336 120.5(6) . . ?
C338 C337 C317 120.0(6) . . ?
C336 C337 C317 110.0(13) . . ?
C339 C338 C337 119.8(5) . . ?
C339 C338 C368 118.9(5) . . ?
C337 C338 C368 118.9(5) . . ?
C338 C339 C340 120.2(6) . . ?
C338 C339 C319 119.4(6) . . ?
C340 C339 C319 107.5(14) . . ?
C339 C340 C370 119.8(6) . . ?
C339 C340 C321 108.5(14) . . ?
C370 C340 C321 120.1(6) . . ?
C342 C341 C345 105.0(14) . . ?
C342 C341 C349 119.3(6) . . ?
C345 C341 C349 119.4(6) . . ?
C342 C341 Sc7 89.7(11) . . ?
C345 C341 Sc7 85.4(10) . . ?
C349 C341 Sc7 57.7(7) . . ?
C343 C342 C352 120.3(6) . . ?
C343 C342 C341 108.8(13) . . ?
C352 C342 C341 120.8(6) . . ?
C344 C343 C342 109.2(13) . . ?
C344 C343 C355 120.3(6) . . ?
C342 C343 C355 119.8(6) . . ?
C343 C344 C345 105.7(13) . . ?
C343 C344 C358 120.4(6) . . ?
C345 C344 C358 119.9(6) . . ?
C344 C345 C346 120.3(6) . . ?
C344 C345 C341 110.9(13) . . ?
C346 C345 C341 120.8(6) . . ?
C344 C345 Sc7 103.7(13) . . ?
C346 C345 Sc7 76.6(8) . . ?
C341 C345 Sc7 63.8(9) . . ?
C345 C346 C360 119.2(5) . . ?
C345 C346 C347 119.0(5) . . ?
C360 C346 C347 118.5(5) . . ?
C345 C346 Sc7 73.9(8) . . ?
C360 C346 Sc7 111.2(9) . . ?
C347 C346 Sc7 68.6(7) . . ?
C363 C347 C348 110.3(13) . . ?
C363 C347 C346 119.9(6) . . ?
C348 C347 C346 119.9(6) . . ?
C363 C347 Sc7 97.1(13) . . ?
C348 C347 Sc7 61.1(9) . . ?
C346 C347 Sc7 81.2(8) . . ?
C347 C348 C365 105.0(14) . . ?
C347 C348 C349 120.5(6) . . ?
C365 C348 C349 120.1(6) . . ?
C347 C348 Sc7 86.4(11) . . ?
C365 C348 Sc7 84.4(11) . . ?
C349 C348 Sc7 63.4(7) . . ?
C350 C349 C348 118.8(5) . . ?
C350 C349 C341 118.8(5) . . ?
C348 C349 C341 118.7(5) . . ?
C350 C349 Sc7 84.0(8) . . ?
C348 C349 Sc7 79.4(8) . . ?
C341 C349 Sc7 87.5(8) . . ?
C367 C350 C351 104.9(14) . . ?
C367 C350 C349 120.0(6) . . ?
C351 C350 C349 120.8(6) . . ?
C367 C350 Sc7 83.8(11) . . ?
C351 C350 Sc7 91.3(11) . . ?
C349 C350 Sc7 60.2(7) . . ?
C350 C351 C369 110.1(13) . . ?
C350 C351 C352 119.3(6) . . ?
C369 C351 C352 119.7(6) . . ?
C350 C351 Sc7 58.6(9) . . ?
C369 C351 Sc7 98.6(13) . . ?
C352 C351 Sc7 80.9(8) . . ?
C342 C352 C353 119.1(5) . . ?
C342 C352 C351 119.2(5) . . ?
C353 C352 C351 119.0(5) . . ?
C354 C353 C371 109.4(13) . . ?
C354 C353 C352 120.0(6) . . ?
C371 C353 C352 120.1(6) . . ?
C353 C354 C355 119.9(6) . . ?
C353 C354 C373 103.8(14) . . ?
C355 C354 C373 119.4(6) . . ?
C356 C355 C354 119.7(5) . . ?
C356 C355 C343 118.7(5) . . ?
C354 C355 C343 118.8(5) . . ?
C357 C356 C355 120.2(6) . . ?
C357 C356 C375 107.8(14) . . ?
C355 C356 C375 119.4(6) . . ?
C377 C357 C356 111.0(14) . . ?
C377 C357 C358 119.7(6) . . ?
C356 C357 C358 120.3(6) . . ?
C359 C358 C357 119.0(5) . . ?
C359 C358 C344 118.8(5) . . ?
C357 C358 C344 118.6(5) . . ?
C379 C359 C358 120.0(6) . . ?
C379 C359 C360 103.2(14) . . ?
C358 C359 C360 119.8(6) . . ?
C361 C360 C359 109.4(13) . . ?
C361 C360 C346 120.6(6) . . ?
C359 C360 C346 120.0(6) . . ?
C360 C361 C380 109.8(14) . . ?
C360 C361 C362 120.1(6) . . ?
C380 C361 C362 119.7(6) . . ?
C332 C362 C361 119.0(5) . . ?
C332 C362 C363 118.9(5) . . ?
C361 C362 C363 118.4(5) . . ?
C347 C363 C364 107.6(14) . . ?
C347 C363 C362 120.8(6) . . ?
C364 C363 C362 120.1(6) . . ?
C363 C364 C334 120.0(6) . . ?
C363 C364 C365 106.6(14) . . ?
C334 C364 C365 119.8(6) . . ?
C348 C365 C366 120.0(6) . . ?
C348 C365 C364 110.4(14) . . ?
C366 C365 C364 119.6(6) . . ?
C348 C365 Sc7 62.6(10) . . ?
C366 C365 Sc7 78.7(8) . . ?
C364 C365 Sc7 98.3(14) . . ?
C367 C366 C365 119.3(5) . . ?
C367 C366 C336 118.9(5) . . ?
C365 C366 C336 119.2(5) . . ?
C367 C366 Sc7 73.2(8) . . ?
C365 C366 Sc7 70.2(8) . . ?
C336 C366 Sc7 112.3(9) . . ?
C368 C367 C350 110.6(13) . . ?
C368 C367 C366 120.6(6) . . ?
C350 C367 C366 120.4(6) . . ?
C368 C367 Sc7 102.5(14) . . ?
C350 C367 Sc7 64.3(9) . . ?
C366 C367 Sc7 76.2(8) . . ?
C367 C368 C369 107.2(15) . . ?
C367 C368 C338 119.4(6) . . ?
C369 C368 C338 119.6(6) . . ?
C368 C369 C351 107.0(14) . . ?
C368 C369 C370 120.2(6) . . ?
C351 C369 C370 120.2(6) . . ?
C371 C370 C369 119.1(5) . . ?
C371 C370 C340 119.1(5) . . ?
C369 C370 C340 118.9(5) . . ?
C370 C371 C372 120.3(6) . . ?
C370 C371 C353 120.1(6) . . ?
C372 C371 C353 109.6(13) . . ?
C373 C372 C371 103.9(14) . . ?
C373 C372 C322 120.1(6) . . ?
C371 C372 C322 120.1(6) . . ?
C372 C373 C374 120.4(6) . . ?
C372 C373 C354 112.8(13) . . ?
C374 C373 C354 119.5(6) . . ?
C373 C374 C375 120.0(5) . . ?
C373 C374 C324 118.8(5) . . ?
C375 C374 C324 118.8(5) . . ?
C374 C375 C376 119.9(6) . . ?
C374 C375 C356 119.4(6) . . ?
C376 C375 C356 105.0(14) . . ?
C377 C376 C326 119.5(6) . . ?
C377 C376 C375 112.2(13) . . ?
C326 C376 C375 119.6(6) . . ?
C357 C377 C376 103.9(14) . . ?
C357 C377 C378 120.4(6) . . ?
C376 C377 C378 120.7(6) . . ?
C377 C378 C379 119.1(5) . . ?
C377 C378 C328 118.5(5) . . ?
C379 C378 C328 118.7(5) . . ?
C377 C378 Sc8 109.7(9) . . ?
C379 C378 Sc8 86.2(8) . . ?
C328 C378 Sc8 56.0(8) . . ?
C380 C379 C359 113.7(13) . . ?
C380 C379 C378 120.3(5) . . ?
C359 C379 C378 119.8(5) . . ?
C379 C380 C361 103.4(15) . . ?
C379 C380 C330 120.3(6) . . ?
C361 C380 C330 120.5(6) . . ?
C205 C201 C209 106.9(7) . . ?
C205 C201 C202 103.2(14) . . ?
C209 C201 C202 106.5(7) . . ?
C205 C201 C201 107.3(11) . 3_565 ?
C209 C201 C201 119.4(15) . 3_565 ?
C202 C201 C201 112.2(12) . 3_565 ?
C203 C202 C212 120.1(6) . . ?
C203 C202 C201 109.2(13) . . ?
C212 C202 C201 125.3(7) . . ?
C203 C202 Sc5 79.6(11) . . ?
C212 C202 Sc5 59.1(8) . . ?
C201 C202 Sc5 112.8(10) . . ?
C204 C205 C206 119.6(6) . . ?
C204 C205 C201 105.4(13) . . ?
C206 C205 C201 125.0(7) . . ?
C204 C205 Sc6 81.0(11) . . ?
C206 C205 Sc6 53.5(8) . . ?
C201 C205 Sc6 110.4(9) . . ?
C208 C209 C210 120.0(6) . . ?
C208 C209 C201 120.3(6) . . ?
C210 C209 C201 119.7(6) . . ?
C215 C203 C202 120.2(6) . . ?
C215 C203 C204 119.9(6) . . ?
C202 C203 C204 106.5(17) . . ?
C215 C203 Sc5 66.5(8) . . ?
C202 C203 Sc5 68.4(11) . . ?
C204 C203 Sc5 102.6(16) . . ?
C218 C204 C205 120.1(6) . . ?
C218 C204 C203 119.2(6) . . ?
C205 C204 C203 113.5(15) . . ?
C218 C204 Sc6 67.2(9) . . ?
C205 C204 Sc6 68.5(10) . . ?
C203 C204 Sc6 111.8(17) . . ?
C220 C206 C207 119.6(5) . . ?
C220 C206 C205 118.7(5) . . ?
C207 C206 C205 117.9(7) . . ?
C220 C206 Sc6 67.3(8) . . ?
C207 C206 Sc6 90.3(9) . . ?
C205 C206 Sc6 93.3(10) . . ?
C208 C207 C206 119.0(6) . . ?
C208 C207 C223 105.7(19) . . ?
C206 C207 C223 119.2(6) . . ?
C208 C207 Sc6 97.0(15) . . ?
C206 C207 Sc6 55.5(8) . . ?
C223 C207 Sc6 81.5(12) . . ?
C209 C208 C207 121.7(8) . . ?
C209 C208 C225 119.5(6) . . ?
C207 C208 C225 110.7(17) . . ?
C211 C210 C209 122.4(8) . . ?
C211 C210 C227 111.1(17) . . ?
C209 C210 C227 119.9(6) . . ?
C210 C211 C229 103.5(19) . . ?
C210 C211 C212 119.1(6) . . ?
C229 C211 C212 119.4(6) . . ?
C210 C211 Sc5 95.5(14) . . ?
C229 C211 Sc5 84.9(12) . . ?
C212 C211 Sc5 52.2(8) . . ?
C213 C212 C202 119.3(6) . . ?
C213 C212 C211 119.0(5) . . ?
C202 C212 C211 117.1(7) . . ?
C213 C212 Sc5 67.2(9) . . ?
C202 C212 Sc5 86.1(10) . . ?
C211 C212 Sc5 95.8(10) . . ?
C212 C213 C231 120.7(6) . . ?
C212 C213 C214 120.1(6) . . ?
C231 C213 C214 110.2(17) . . ?
C212 C213 Sc5 73.5(9) . . ?
C231 C213 Sc5 88.1(16) . . ?
C214 C213 Sc5 79.2(14) . . ?
C233 C214 C215 119.6(6) . . ?
C233 C214 C213 106.0(18) . . ?
C215 C214 C213 119.5(6) . . ?
C233 C214 Sc5 90.0(16) . . ?
C215 C214 Sc5 79.0(9) . . ?
C213 C214 Sc5 62.7(13) . . ?
C203 C215 C214 119.1(5) . . ?
C203 C215 C216 119.4(5) . . ?
C214 C215 C216 119.3(5) . . ?
C203 C215 Sc5 81.5(8) . . ?
C214 C215 Sc5 66.2(8) . . ?
C216 C215 Sc5 108.3(10) . . ?
C235 C216 C215 119.4(6) . . ?
C235 C216 C217 110.1(16) . . ?
C215 C216 C217 119.3(6) . . ?
C218 C217 C237 119.5(6) . . ?
C218 C217 C216 119.6(6) . . ?
C237 C217 C216 108.1(16) . . ?
C204 C218 C217 119.8(5) . . ?
C204 C218 C219 119.4(5) . . ?
C217 C218 C219 119.7(5) . . ?
C204 C218 Sc6 82.3(9) . . ?
C217 C218 Sc6 115.1(11) . . ?
C219 C218 Sc6 62.8(9) . . ?
C218 C219 C239 119.0(6) . . ?
C218 C219 C220 119.8(6) . . ?
C239 C219 C220 110.7(16) . . ?
C218 C219 Sc6 83.9(10) . . ?
C239 C219 Sc6 93.4(16) . . ?
C220 C219 Sc6 60.6(12) . . ?
C206 C220 C219 120.2(6) . . ?
C206 C220 C221 120.4(6) . . ?
C219 C220 C221 107.2(17) . . ?
C206 C220 Sc6 72.6(9) . . ?
C219 C220 Sc6 81.6(14) . . ?
C221 C220 Sc6 81.5(14) . . ?
C222 C221 C220 119.3(6) . . ?
C222 C221 C240 119.4(6) . . ?
C220 C221 C240 106.4(17) . . ?
C222 C221 Sc6 81.6(9) . . ?
C220 C221 Sc6 60.6(12) . . ?
C240 C221 Sc6 88.9(17) . . ?
C272 C222 C223 119.4(5) . . ?
C272 C222 C221 118.9(5) . . ?
C223 C222 C221 119.2(5) . . ?
C272 C222 Sc6 108.6(12) . . ?
C223 C222 Sc6 82.4(9) . . ?
C221 C222 Sc6 64.4(8) . . ?
C222 C223 C224 119.5(6) . . ?
C222 C223 C207 120.1(6) . . ?
C224 C223 C207 108.7(18) . . ?
C222 C223 Sc6 66.5(9) . . ?
C224 C223 Sc6 106.7(18) . . ?
C207 C223 Sc6 67.2(11) . . ?
C274 C224 C225 119.4(6) . . ?
C274 C224 C223 120.4(6) . . ?
C225 C224 C223 108.8(18) . . ?
C226 C225 C224 120.2(6) . . ?
C226 C225 C208 119.5(6) . . ?
C224 C225 C208 105.7(18) . . ?
C225 C226 C227 119.0(5) . . ?
C225 C226 C276 119.4(5) . . ?
C227 C226 C276 119.4(5) . . ?
C228 C227 C226 120.2(6) . . ?
C228 C227 C210 107.3(17) . . ?
C226 C227 C210 119.2(6) . . ?
C227 C228 C278 119.6(6) . . ?
C227 C228 C229 105.3(18) . . ?
C278 C228 C229 119.8(6) . . ?
C211 C229 C230 120.8(6) . . ?
C211 C229 C228 112.0(17) . . ?
C230 C229 C228 119.8(6) . . ?
C229 C230 C280 119.4(5) . . ?
C229 C230 C231 118.8(5) . . ?
C280 C230 C231 118.3(5) . . ?
C229 C230 Sc5 81.1(9) . . ?
C280 C230 Sc5 110.0(10) . . ?
C231 C230 Sc5 61.6(8) . . ?
C232 C231 C213 105.7(19) . . ?
C232 C231 C230 119.8(6) . . ?
C213 C231 C230 119.8(6) . . ?
C232 C231 Sc5 86.4(18) . . ?
C213 C231 Sc5 56.7(13) . . ?
C230 C231 Sc5 87.7(9) . . ?
C233 C232 C231 109.6(18) . . ?
C233 C232 C262 119.9(6) . . ?
C231 C232 C262 120.8(6) . . ?
C233 C232 Sc5 71.8(16) . . ?
C231 C232 Sc5 62.8(16) . . ?
C262 C232 Sc5 103.3(11) . . ?
C232 C233 C214 108.4(18) . . ?
C232 C233 C234 120.7(6) . . ?
C214 C233 C234 120.0(6) . . ?
C232 C233 Sc5 78.1(17) . . ?
C214 C233 Sc5 58.1(14) . . ?
C234 C233 Sc5 99.4(10) . . ?
C233 C234 C235 119.0(5) . . ?
C233 C234 C264 118.7(5) . . ?
C235 C234 C264 119.0(5) . . ?
C216 C235 C234 120.2(6) . . ?
C216 C235 C236 103.9(16) . . ?
C234 C235 C236 120.0(6) . . ?
C237 C236 C266 120.4(6) . . ?
C237 C236 C235 112.4(16) . . ?
C266 C236 C235 119.7(6) . . ?
C236 C237 C217 105.1(17) . . ?
C236 C237 C238 119.7(6) . . ?
C217 C237 C238 119.3(6) . . ?
C268 C238 C239 119.7(5) . . ?
C268 C238 C237 118.9(5) . . ?
C239 C238 C237 118.9(5) . . ?
C238 C239 C240 119.8(6) . . ?
C238 C239 C219 119.9(6) . . ?
C240 C239 C219 104.5(18) . . ?
C238 C239 Sc6 100.9(9) . . ?
C240 C239 Sc6 71.4(15) . . ?
C219 C239 Sc6 55.8(13) . . ?
C270 C240 C239 119.6(6) . . ?
C270 C240 C221 120.4(6) . . ?
C239 C240 C221 111.0(17) . . ?
C270 C240 Sc6 101.9(10) . . ?
C239 C240 Sc6 78.5(15) . . ?
C221 C240 Sc6 58.9(14) . . ?
C245 C241 C242 100.6(17) . . ?
C245 C241 C249 119.1(6) . . ?
C242 C241 C249 118.8(6) . . ?
C245 C241 Sc4 67.3(13) . . ?
C242 C241 Sc4 66.2(14) . . ?
C249 C241 Sc4 87.5(8) . . ?
C252 C242 C241 120.9(6) . . ?
C252 C242 C243 119.7(6) . . ?
C241 C242 C243 114.7(14) . . ?
C252 C242 Sc4 91.2(11) . . ?
C241 C242 Sc4 77.6(14) . . ?
C243 C242 Sc4 79.1(14) . . ?
C255 C243 C244 120.0(6) . . ?
C255 C243 C242 119.1(6) . . ?
C244 C243 C242 103.1(17) . . ?
C255 C243 Sc4 90.1(9) . . ?
C244 C243 Sc4 70.4(13) . . ?
C242 C243 Sc4 64.9(14) . . ?
C258 C244 C243 119.6(6) . . ?
C258 C244 C245 120.0(6) . . ?
C243 C244 C245 108.1(16) . . ?
C258 C244 Sc4 91.2(10) . . ?
C243 C244 Sc4 74.6(13) . . ?
C245 C244 Sc4 67.9(14) . . ?
C246 C245 C241 120.6(6) . . ?
C246 C245 C244 119.8(6) . . ?
C241 C245 C244 112.0(15) . . ?
C246 C245 Sc4 89.3(11) . . ?
C241 C245 Sc4 76.7(14) . . ?
C244 C245 Sc4 75.9(15) . . ?
C245 C246 C260 119.0(5) . . ?
C245 C246 C247 119.3(5) . . ?
C260 C246 C247 118.9(5) . . ?
C245 C246 Sc4 58.0(9) . . ?
C260 C246 Sc4 99.2(10) . . ?
C247 C246 Sc4 96.3(10) . . ?
C248 C247 C263 111.7(18) . . ?
C248 C247 C246 119.9(6) . . ?
C263 C247 C246 119.6(6) . . ?
C247 C248 C249 120.2(6) . . ?
C247 C248 C265 104.8(18) . . ?
C249 C248 C265 119.6(6) . . ?
C250 C249 C248 119.3(5) . . ?
C250 C249 C241 118.5(5) . . ?
C248 C249 C241 118.5(5) . . ?
C250 C249 Sc4 94.8(9) . . ?
C248 C249 Sc4 95.8(9) . . ?
C241 C249 Sc4 60.5(7) . . ?
C251 C250 C267 108.8(18) . . ?
C251 C250 C249 120.8(6) . . ?
C267 C250 C249 120.5(6) . . ?
C250 C251 C269 110.0(18) . . ?
C250 C251 C252 119.6(6) . . ?
C269 C251 C252 119.7(6) . . ?
C242 C252 C253 119.9(5) . . ?
C242 C252 C251 119.0(5) . . ?
C253 C252 C251 118.8(5) . . ?
C242 C252 Sc4 56.4(10) . . ?
C253 C252 Sc4 101.2(10) . . ?
C251 C252 Sc4 97.3(10) . . ?
C271 C253 C252 120.2(6) . . ?
C271 C253 C254 108.9(17) . . ?
C252 C253 C254 119.6(6) . . ?
C273 C254 C255 120.3(6) . . ?
C273 C254 C253 108.8(17) . . ?
C255 C254 C253 119.4(6) . . ?
C254 C255 C243 119.2(5) . . ?
C254 C255 C256 119.6(5) . . ?
C243 C255 C256 119.1(5) . . ?
C254 C255 Sc4 97.9(9) . . ?
C243 C255 Sc4 59.2(8) . . ?
C256 C255 Sc4 98.2(10) . . ?
C275 C256 C257 112.9(15) . . ?
C275 C256 C255 119.5(6) . . ?
C257 C256 C255 119.7(6) . . ?
C277 C257 C258 119.7(6) . . ?
C277 C257 C256 106.3(16) . . ?
C258 C257 C256 119.7(6) . . ?
C244 C258 C259 119.0(5) . . ?
C244 C258 C257 119.3(5) . . ?
C259 C258 C257 119.3(5) . . ?
C244 C258 Sc4 57.8(8) . . ?
C259 C258 Sc4 96.2(9) . . ?
C257 C258 Sc4 100.4(9) . . ?
C260 C259 C258 119.8(6) . . ?
C260 C259 C279 108.5(17) . . ?
C258 C259 C279 119.8(6) . . ?
C259 C260 C261 106.8(17) . . ?
C259 C260 C246 120.3(6) . . ?
C261 C260 C246 120.5(6) . . ?
C260 C261 C280 109.7(18) . . ?
C260 C261 C262 119.7(6) . . ?
C280 C261 C262 120.1(6) . . ?
C261 C262 C232 118.7(5) . . ?
C261 C262 C263 118.9(5) . . ?
C232 C262 C263 118.8(5) . . ?
C264 C263 C247 105.0(19) . . ?
C264 C263 C262 120.4(6) . . ?
C247 C263 C262 120.3(6) . . ?
C263 C264 C265 109.4(17) . . ?
C263 C264 C234 120.1(6) . . ?
C265 C264 C234 119.8(6) . . ?
C266 C265 C264 120.1(6) . . ?
C266 C265 C248 120.2(6) . . ?
C264 C265 C248 108.9(16) . . ?
C265 C266 C236 119.6(5) . . ?
C265 C266 C267 119.0(5) . . ?
C236 C266 C267 118.8(5) . . ?
C250 C267 C268 104.9(17) . . ?
C250 C267 C266 119.3(6) . . ?
C268 C267 C266 119.4(6) . . ?
C238 C268 C269 119.6(6) . . ?
C238 C268 C267 120.3(6) . . ?
C269 C268 C267 111.8(17) . . ?
C251 C269 C268 104.2(19) . . ?
C251 C269 C270 120.3(6) . . ?
C268 C269 C270 119.7(6) . . ?
C240 C270 C269 119.5(5) . . ?
C240 C270 C271 119.0(5) . . ?
C269 C270 C271 118.4(5) . . ?
C272 C271 C253 105.3(19) . . ?
C272 C271 C270 119.6(6) . . ?
C253 C271 C270 119.8(6) . . ?
C271 C272 C222 120.6(6) . . ?
C271 C272 C273 111.3(17) . . ?
C222 C272 C273 120.5(6) . . ?
C254 C273 C272 105.3(19) . . ?
C254 C273 C274 119.4(6) . . ?
C272 C273 C274 119.4(6) . . ?
C224 C274 C275 119.1(5) . . ?
C224 C274 C273 119.1(5) . . ?
C275 C274 C273 118.7(5) . . ?
C256 C275 C276 101.6(17) . . ?
C256 C275 C274 120.1(6) . . ?
C276 C275 C274 120.1(6) . . ?
C275 C276 C226 119.4(6) . . ?
C275 C276 C277 113.2(16) . . ?
C226 C276 C277 119.6(6) . . ?
C257 C277 C278 120.0(6) . . ?
C257 C277 C276 105.5(17) . . ?
C278 C277 C276 119.9(6) . . ?
C279 C278 C277 119.1(5) . . ?
C279 C278 C228 119.3(5) . . ?
C277 C278 C228 118.9(5) . . ?
C280 C279 C278 119.7(6) . . ?
C280 C279 C259 108.5(18) . . ?
C278 C279 C259 119.9(6) . . ?
C279 C280 C261 106.5(18) . . ?
C279 C280 C230 120.3(6) . . ?
C261 C280 C230 120.5(6) . . ?
C109 C101 C105 104.5(8) . . ?
C109 C101 C102 104.3(8) . . ?
C105 C101 C102 95(2) . . ?
C109 C101 C101 102(2) . 3_565 ?
C105 C101 C101 117(2) . 3_565 ?
C102 C101 C101 132(2) . 3_565 ?
C103 C102 C112 119.3(6) . . ?
C103 C102 C101 115(2) . . ?
C112 C102 C101 123.0(9) . . ?
C103 C102 Sc3 76.7(18) . . ?
C112 C102 Sc3 61.2(11) . . ?
C101 C102 Sc3 118.4(16) . . ?
C104 C105 C106 119.4(6) . . ?
C104 C105 C101 113(2) . . ?
C106 C105 C101 123.3(8) . . ?
C104 C105 Sc2 73.8(17) . . ?
C106 C105 Sc2 59.5(11) . . ?
C101 C105 Sc2 120.3(16) . . ?
C110 C109 C108 120.3(6) . . ?
C110 C109 C101 119.7(8) . . ?
C108 C109 C101 120.0(8) . . ?
C102 C103 C115 120.1(7) . . ?
C102 C103 C104 106(3) . . ?
C115 C103 C104 118.7(7) . . ?
C102 C103 Sc3 71.2(18) . . ?
C115 C103 Sc3 60.2(11) . . ?
C104 C103 Sc3 105(3) . . ?
C118 C104 C105 119.7(7) . . ?
C118 C104 C103 119.3(6) . . ?
C105 C104 C103 109(3) . . ?
C118 C104 Sc2 56.7(12) . . ?
C105 C104 Sc2 75.0(18) . . ?
C103 C104 Sc2 110(3) . . ?
C120 C106 C105 119.8(6) . . ?
C120 C106 C107 118.9(6) . . ?
C105 C106 C107 117.8(8) . . ?
C120 C106 Sc2 60.8(11) . . ?
C105 C106 Sc2 88.1(12) . . ?
C107 C106 Sc2 103.6(13) . . ?
C108 C107 C123 96(3) . . ?
C108 C107 C106 118.3(7) . . ?
C123 C107 C106 118.7(7) . . ?
C109 C108 C107 120.6(9) . . ?
C109 C108 C125 119.6(6) . . ?
C107 C108 C125 117(2) . . ?
C109 C110 C111 121.0(9) . . ?
C109 C110 C127 119.8(6) . . ?
C111 C110 C127 116(2) . . ?
C110 C111 C129 100(3) . . ?
C110 C111 C112 119.0(7) . . ?
C129 C111 C112 119.1(7) . . ?
C110 C111 Sc3 95(2) . . ?
C129 C111 Sc3 83.3(18) . . ?
C112 C111 Sc3 50.7(10) . . ?
C113 C112 C111 119.0(6) . . ?
C113 C112 C102 119.0(6) . . ?
C111 C112 C102 117.9(8) . . ?
C113 C112 Sc3 66.4(9) . . ?
C111 C112 Sc3 99.5(12) . . ?
C102 C112 Sc3 84.6(12) . . ?
C112 C113 C131 119.8(7) . . ?
C112 C113 C114 119.1(8) . . ?
C131 C113 C114 98(3) . . ?
C112 C113 Sc3 75.5(11) . . ?
C131 C113 Sc3 82(2) . . ?
C114 C113 Sc3 64(2) . . ?
C115 C114 C113 118.9(6) . . ?
C115 C114 C133 118.9(6) . . ?
C113 C114 C133 121.4(17) . . ?
C115 C114 Sc3 82.6(17) . . ?
C113 C114 Sc3 75(2) . . ?
C133 C114 Sc3 103(3) . . ?
C114 C115 C103 119.7(6) . . ?
C114 C115 C116 119.5(6) . . ?
C103 C115 C116 119.0(5) . . ?
C114 C115 Sc3 58.9(17) . . ?
C103 C115 Sc3 86.8(11) . . ?
C116 C115 Sc3 111.8(14) . . ?
C115 C116 C135 119.5(7) . . ?
C115 C116 C117 118.4(7) . . ?
C135 C116 C117 102(3) . . ?
C118 C117 C137 119.6(6) . . ?
C118 C117 C116 119.3(6) . . ?
C137 C117 C116 113(3) . . ?
C104 C118 C117 120.0(6) . . ?
C104 C118 C119 119.4(5) . . ?
C117 C118 C119 119.4(6) . . ?
C104 C118 Sc2 91.0(13) . . ?
C117 C118 Sc2 106.2(16) . . ?
C119 C118 Sc2 62.5(12) . . ?
C118 C119 C139 119.4(7) . . ?
C118 C119 C120 119.2(7) . . ?
C139 C119 C120 109(3) . . ?
C118 C119 Sc2 78.4(13) . . ?
C139 C119 Sc2 86(3) . . ?
C120 C119 Sc2 70(2) . . ?
C106 C120 C119 120.0(6) . . ?
C106 C120 C121 120.0(6) . . ?
C119 C120 C121 107(3) . . ?
C106 C120 Sc2 81.6(12) . . ?
C119 C120 Sc2 68(2) . . ?
C121 C120 Sc2 83(3) . . ?
C122 C121 C120 119.6(6) . . ?
C122 C121 C140 119.1(7) . . ?
C120 C121 C140 109(3) . . ?
C122 C121 Sc2 92.4(13) . . ?
C120 C121 Sc2 60(2) . . ?
C140 C121 Sc2 82(3) . . ?
C121 C122 C123 119.8(6) . . ?
C121 C122 C172 119.0(6) . . ?
C123 C122 C172 119.5(6) . . ?
C121 C122 Sc2 56.9(12) . . ?
C123 C122 Sc2 88.7(14) . . ?
C172 C122 Sc2 112.1(14) . . ?
C122 C123 C107 119.9(6) . . ?
C122 C123 C124 119.2(6) . . ?
C107 C123 C124 116(2) . . ?
C174 C124 C125 119.1(6) . . ?
C174 C124 C123 119.5(7) . . ?
C125 C124 C123 105(3) . . ?
C126 C125 C124 119.6(6) . . ?
C126 C125 C108 118.7(7) . . ?
C124 C125 C108 103(3) . . ?
C176 C126 C125 120.1(6) . . ?
C176 C126 C127 119.7(6) . . ?
C125 C126 C127 118.4(6) . . ?
C126 C127 C128 119.3(7) . . ?
C126 C127 C110 118.4(7) . . ?
C128 C127 C110 101(3) . . ?
C178 C128 C127 119.3(6) . . ?
C178 C128 C129 119.8(6) . . ?
C127 C128 C129 109(3) . . ?
C130 C129 C111 120.1(6) . . ?
C130 C129 C128 119.4(6) . . ?
C111 C129 C128 112(3) . . ?
C129 C130 C131 119.9(6) . . ?
C129 C130 C180 119.2(6) . . ?
C131 C130 C180 119.2(6) . . ?
C129 C130 Sc3 86.4(12) . . ?
C131 C130 Sc3 59.3(11) . . ?
C180 C130 Sc3 112.6(13) . . ?
C130 C131 C113 119.4(6) . . ?
C130 C131 C132 118.6(7) . . ?
C113 C131 C132 108(3) . . ?
C130 C131 Sc3 89.8(13) . . ?
C113 C131 Sc3 61.5(19) . . ?
C132 C131 Sc3 81(3) . . ?
C162 C132 C133 119.6(6) . . ?
C162 C132 C131 119.4(6) . . ?
C133 C132 C131 115(3) . . ?
C162 C132 Sc3 101.7(17) . . ?
C133 C132 Sc3 78(2) . . ?
C131 C132 Sc3 66(3) . . ?
C132 C133 C114 93(3) . . ?
C132 C133 C134 118.3(7) . . ?
C114 C133 C134 118.2(8) . . ?
C132 C133 Sc3 70(2) . . ?
C114 C133 Sc3 45(2) . . ?
C134 C133 Sc3 94.7(10) . . ?
C164 C134 C135 119.9(6) . . ?
C164 C134 C133 118.8(6) . . ?
C135 C134 C133 118.5(6) . . ?
C134 C135 C136 119.6(6) . . ?
C134 C135 C116 119.5(6) . . ?
C136 C135 C116 113(3) . . ?
C166 C136 C135 119.5(7) . . ?
C166 C136 C137 119.4(6) . . ?
C135 C136 C137 106(3) . . ?
C138 C137 C117 119.4(7) . . ?
C138 C137 C136 119.5(6) . . ?
C117 C137 C136 106(3) . . ?
C168 C138 C137 119.4(6) . . ?
C168 C138 C139 119.5(6) . . ?
C137 C138 C139 119.1(6) . . ?
C138 C139 C140 119.6(6) . . ?
C138 C139 C119 119.5(6) . . ?
C140 C139 C119 108(3) . . ?
C138 C139 Sc2 95.5(13) . . ?
C140 C139 Sc2 80(3) . . ?
C119 C139 Sc2 57(2) . . ?
C170 C140 C139 119.4(7) . . ?
C170 C140 C121 119.7(6) . . ?
C139 C140 C121 107(3) . . ?
C170 C140 Sc2 100.6(14) . . ?
C139 C140 Sc2 67(3) . . ?
C121 C140 Sc2 65(3) . . ?
C149 C141 C145 119.4(6) . . ?
C149 C141 C142 119.2(6) . . ?
C145 C141 C142 109(3) . . ?
C149 C141 Sc1 89.1(13) . . ?
C145 C141 Sc1 72(2) . . ?
C142 C141 Sc1 72(2) . . ?
C152 C142 C143 119.2(7) . . ?
C152 C142 C141 119.6(7) . . ?
C143 C142 C141 107(3) . . ?
C152 C142 Sc1 87.0(13) . . ?
C143 C142 Sc1 70(2) . . ?
C141 C142 Sc1 73(2) . . ?
C155 C143 C144 119.4(6) . . ?
C155 C143 C142 119.3(6) . . ?
C144 C143 C142 109(3) . . ?
C155 C143 Sc1 86.4(13) . . ?
C144 C143 Sc1 73(2) . . ?
C142 C143 Sc1 75(2) . . ?
C158 C144 C143 120.1(6) . . ?
C158 C144 C145 119.8(6) . . ?
C143 C144 C145 108(3) . . ?
C158 C144 Sc1 88.1(13) . . ?
C143 C144 Sc1 72(2) . . ?
C145 C144 Sc1 74(2) . . ?
C146 C145 C144 119.4(6) . . ?
C146 C145 C141 119.7(7) . . ?
C144 C145 C141 107(3) . . ?
C146 C145 Sc1 87.6(13) . . ?
C144 C145 Sc1 71(2) . . ?
C141 C145 Sc1 73(3) . . ?
C160 C146 C145 119.8(6) . . ?
C160 C146 C147 119.5(6) . . ?
C145 C146 C147 118.9(6) . . ?
C160 C146 Sc1 95.4(14) . . ?
C145 C146 Sc1 61.1(11) . . ?
C147 C146 Sc1 100.2(12) . . ?
C146 C147 C148 119.1(7) . . ?
C146 C147 C163 119.3(7) . . ?
C148 C147 C163 104(3) . . ?
C149 C148 C147 120.0(6) . . ?
C149 C148 C165 119.7(6) . . ?
C147 C148 C165 111(3) . . ?
C148 C149 C141 119.6(6) . . ?
C148 C149 C150 119.3(6) . . ?
C141 C149 C150 119.2(6) . . ?
C148 C149 Sc1 97.2(13) . . ?
C141 C149 Sc1 60.0(12) . . ?
C150 C149 Sc1 99.4(12) . . ?
C149 C150 C167 119.4(7) . . ?
C149 C150 C151 119.4(7) . . ?
C167 C150 C151 104(3) . . ?
C152 C151 C150 119.4(6) . . ?
C152 C151 C169 119.3(6) . . ?
C150 C151 C169 111(3) . . ?
C153 C152 C151 119.4(6) . . ?
C153 C152 C142 119.6(6) . . ?
C151 C152 C142 119.5(6) . . ?
C153 C152 Sc1 97.4(13) . . ?
C151 C152 Sc1 98.9(14) . . ?
C142 C152 Sc1 61.6(11) . . ?
C152 C153 C154 119.4(6) . . ?
C152 C153 C171 119.8(7) . . ?
C154 C153 C171 108(3) . . ?
C155 C154 C153 119.2(7) . . ?
C155 C154 C173 119.2(7) . . ?
C153 C154 C173 105(3) . . ?
C156 C155 C154 119.6(6) . . ?
C156 C155 C143 119.5(6) . . ?
C154 C155 C143 119.5(6) . . ?
C156 C155 Sc1 97.1(13) . . ?
C154 C155 Sc1 99.7(12) . . ?
C143 C155 Sc1 61.4(12) . . ?
C155 C156 C157 119.6(6) . . ?
C155 C156 C175 119.1(6) . . ?
C157 C156 C175 110(3) . . ?
C158 C157 C177 119.4(6) . . ?
C158 C157 C156 119.6(6) . . ?
C177 C157 C156 110(3) . . ?
C144 C158 C157 119.5(6) . . ?
C144 C158 C159 119.2(6) . . ?
C157 C158 C159 119.0(6) . . ?
C144 C158 Sc1 60.2(12) . . ?
C157 C158 Sc1 95.5(13) . . ?
C159 C158 Sc1 99.2(11) . . ?
C179 C159 C158 119.0(7) . . ?
C179 C159 C160 100(3) . . ?
C158 C159 C160 119.0(7) . . ?
C146 C160 C159 119.6(6) . . ?
C146 C160 C161 119.4(6) . . ?
C159 C160 C161 113(3) . . ?
C162 C161 C180 119.1(7) . . ?
C162 C161 C160 119.0(7) . . ?
C180 C161 C160 108(3) . . ?
C132 C162 C161 120.0(6) . . ?
C132 C162 C163 120.1(6) . . ?
C161 C162 C163 119.2(5) . . ?
C162 C163 C147 119.3(6) . . ?
C162 C163 C164 119.2(6) . . ?
C147 C163 C164 111(3) . . ?
C134 C164 C165 120.0(6) . . ?
C134 C164 C163 119.5(6) . . ?
C165 C164 C163 107(3) . . ?
C166 C165 C148 119.4(7) . . ?
C166 C165 C164 119.3(6) . . ?
C148 C165 C164 106(3) . . ?
C136 C166 C167 119.8(6) . . ?
C136 C166 C165 119.2(5) . . ?
C167 C166 C165 119.4(6) . . ?
C166 C167 C150 119.6(6) . . ?
C166 C167 C168 119.4(6) . . ?
C150 C167 C168 111(3) . . ?
C138 C168 C169 119.5(6) . . ?
C138 C168 C167 119.5(6) . . ?
C169 C168 C167 107(3) . . ?
C170 C169 C168 119.5(6) . . ?
C170 C169 C151 119.7(7) . . ?
C168 C169 C151 107(3) . . ?
C140 C170 C171 119.6(6) . . ?
C140 C170 C169 119.3(6) . . ?
C171 C170 C169 119.5(6) . . ?
C170 C171 C153 119.2(6) . . ?
C170 C171 C172 119.1(6) . . ?
C153 C171 C172 111(3) . . ?
C122 C172 C173 119.7(7) . . ?
C122 C172 C171 119.4(7) . . ?
C173 C172 C171 103(3) . . ?
C174 C173 C172 119.3(6) . . ?
C174 C173 C154 119.3(6) . . ?
C172 C173 C154 113(3) . . ?
C173 C174 C175 119.6(6) . . ?
C173 C174 C124 119.4(6) . . ?
C175 C174 C124 119.2(6) . . ?
C174 C175 C156 119.5(7) . . ?
C174 C175 C176 119.0(7) . . ?
C156 C175 C176 103(3) . . ?
C126 C176 C177 119.3(6) . . ?
C126 C176 C175 119.2(6) . . ?
C177 C176 C175 114(3) . . ?
C178 C177 C157 119.6(7) . . ?
C178 C177 C176 119.0(7) . . ?
C157 C177 C176 103(3) . . ?
C128 C178 C179 119.8(6) . . ?
C128 C178 C177 119.2(6) . . ?
C179 C178 C177 119.4(6) . . ?
C178 C179 C159 119.4(6) . . ?
C178 C179 C180 119.5(6) . . ?
C159 C179 C180 116(3) . . ?
C130 C180 C179 119.2(7) . . ?
C130 C180 C161 119.2(7) . . ?
C179 C180 C161 103(3) . . ?
O11B Na O31B 99.9(6) . . ?
O11B Na O12B 66.7(6) . . ?
O31B Na O12B 156.7(6) . . ?
O11B Na O22B 162.2(6) . . ?
O31B Na O22B 97.7(6) . . ?
O12B Na O22B 97.4(6) . . ?
O11B Na O21B 108.8(6) . . ?
O31B Na O21B 105.7(7) . . ?
O12B Na O21B 96.9(6) . . ?
O22B Na O21B 63.6(6) . . ?
O21A Na O11A 104.1(6) . . ?
O21A Na O32A 99.2(6) . . ?
O11A Na O32A 155.7(6) . . ?
O21A Na O31A 101.1(6) . . ?
O11A Na O31A 103.7(6) . . ?
O32A Na O31A 64.6(6) . . ?
O21A Na O22A 65.4(6) . . ?
O11A Na O22A 101.5(6) . . ?
O32A Na O22A 94.3(6) . . ?
O31A Na O22A 153.7(6) . . ?
O21A Na O12A 159.0(7) . . ?
O11A Na O12A 63.8(6) . . ?
O32A Na O12A 95.8(6) . . ?
O31A Na O12A 98.6(5) . . ?
O22A Na O12A 99.0(6) . . ?
O11B Na O32B 91.8(5) . . ?
O31B Na O32B 67.1(6) . . ?
O12B Na O32B 93.5(6) . . ?
O22B Na O32B 97.3(6) . . ?
O21B Na O32B 159.2(6) . . ?
C31A N21 C21A 104.9(18) . . ?
C11B N21 C31B 106.0(17) . . ?
C11B N21 C21B 124.3(16) . . ?
C31B N21 C21B 103.1(16) . . ?
C31A N21 C11A 112.9(17) . . ?
C21A N21 C11A 117.3(17) . . ?
C31A N21 Na 115.1(11) . . ?
C21A N21 Na 104.0(12) . . ?
C11B N21 Na 102.1(10) . . ?
C31B N21 Na 108.6(12) . . ?
C21B N21 Na 112.1(11) . . ?
C11A N21 Na 102.8(11) . . ?
C26B N22 C36B 114.5(18) . . ?
C16A N22 C36A 115.0(18) . . ?
C26B N22 C16B 107.5(19) . . ?
C36B N22 C16B 110.2(17) . . ?
C16A N22 C26A 113.5(19) . . ?
C36A N22 C26A 112.1(18) . . ?
C12A C11A N21 111(2) . . ?
O11A C12A C11A 114(2) . . ?
C12A O11A C13A 117.2(17) . . ?
C12A O11A Na 117.1(15) . . ?
C13A O11A Na 116.9(12) . . ?
O11A C13A C14A 109.8(12) . . ?
O12A C14A C13A 107.4(13) . . ?
C14A O12A C15A 115.2(18) . . ?
C14A O12A Na 105.9(11) . . ?
C15A O12A Na 120.8(15) . . ?
O12A C15A C16A 109(2) . . ?
N22 C16A C15A 109(2) . . ?
N21 C21A C22A 111(2) . . ?
O21A C22A C21A 101(2) . . ?
C22A O21A C23A 110(3) . . ?
C22A O21A Na 124.1(17) . . ?
C23A O21A Na 119(2) . . ?
C24A C23A O21A 108(3) . . ?
C23A C24A O22A 126(3) . . ?
C25A O22A C24A 117(2) . . ?
C25A O22A Na 127.9(17) . . ?
C24A O22A Na 107.5(17) . . ?
O22A C25A C26A 113(2) . . ?
C25A C26A N22 111(2) . . ?
N21 C31A C32A 107.2(19) . . ?
O31A C32A C31A 113(2) . . ?
C32A O31A C33A 113(3) . . ?
C32A O31A Na 123.1(17) . . ?
C33A O31A Na 119(2) . . ?
O31A C33A C34A 114(4) . . ?
O32A C34A C33A 105(3) . . ?
C35A O32A C34A 106(2) . . ?
C35A O32A Na 125.2(16) . . ?
C34A O32A Na 114.5(18) . . ?
O32A C35A C36A 114(2) . . ?
C35A C36A N22 112(2) . . ?
C12B C11B N21 114(2) . . ?
C11B C12B O11B 103.5(19) . . ?
C12B O11B Na 117.7(13) . . ?
C15B O12B Na 123.7(15) . . ?
C16B C15B O12B 114(2) . . ?
C15B C16B N22 110(2) . . ?
N21 C21B C22B 113(2) . . ?
O21B C22B C21B 118(3) . . ?
C23B O21B C22B 108(3) . . ?
C23B O21B Na 121(2) . . ?
C22B O21B Na 120.1(18) . . ?
O21B C23B C24B 111(3) . . ?
O22B C24B C23B 100(3) . . ?
C24B O22B C25B 108.2(19) . . ?
C24B O22B Na 115.4(17) . . ?
C25B O22B Na 119.2(14) . . ?
C26B C25B O22B 114(2) . . ?
N22 C26B C25B 109(2) . . ?
N21 C31B C32B 118(2) . . ?
C31B C32B O31B 105(2) . . ?
C33B O31B C32B 112(2) . . ?
C33B O31B Na 115(2) . . ?
C32B O31B Na 125.6(15) . . ?
C34B C33B O31B 110(4) . . ?
C33B C34B O32B 116(4) . . ?
C35B O32B C34B 118(2) . . ?
C35B O32B Na 128.0(16) . . ?
C34B O32B Na 98.4(16) . . ?
O32B C35B C36B 116(3) . . ?
C35B C36B N22 112(2) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.3(2) . . ?
C6S C1S Cl1 119.67(19) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.74(15) . . ?
C1S C2S Cl2 119.77(16) . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.3(2) . . ?
C16S C11S Cl3 119.7(3) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4 119.7(2) . . ?
C13S C12S Cl4 119.6(2) . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.1(3) . . ?
C26S C21S Cl5 119.7(3) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl6 119.6(2) . . ?
C21S C22S Cl6 119.5(2) . . ?
C22S C23S C24S 120.0 . . ?
C23S C24S C25S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl7 120.0(3) . . ?
C36S C31S Cl7 119.6(3) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl8 119.4(2) . . ?
C31S C32S Cl8 119.4(3) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl9 120.2(2) . . ?
C46S C41S Cl9 119.7(3) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl10 119.5(2) . . ?
C43S C42S Cl10 119.5(2) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl11 120.1(3) . . ?
C56S C51S Cl11 119.6(3) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl12 119.5(2) . . ?
C53S C52S Cl12 119.5(2) . . ?
C54S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.170

_shelxl_version_number           2013-4



_chemical_compound_source        no
_chemical_properties_physical    ', Air-sensitive'
