#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707550
loop_
_publ_author_name
'Alshamrani, Abdullah Fahad A.'
'Santoro, Orlando'
'Prior, Timothy J.'
'Alamri, Mohammed A.'
'Stasiuk, Graeme J.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Scandium calix[n]arenes (n = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C187 H235 N4 Na O19 Sc4, 6.14(C2 H3 N)'
_chemical_formula_sum            'C199.28 H253.41 N10.14 Na O19 Sc4'
_chemical_formula_weight         3297.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4715(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.06060(16)
_cell_length_b                   33.26103(18)
_cell_length_c                   28.1751(2)
_cell_measurement_reflns_used    60640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.34
_cell_measurement_theta_min      3.17
_cell_volume                     19239.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors 
and an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            177534
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         2.657
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block (cut)'
_exptl_crystal_F_000             7068
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.000048(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2409
_refine_ls_number_reflns         35754
_refine_ls_number_restraints     1221
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1130P)²+10.0604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26724
_reflns_number_total             35754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           8-cr628
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_cell_volume        19238.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707550
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.40814(2) 0.32964(2) 0.35096(2) 0.03648(13) Uani 1 1 d . . . . .
Sc2 Sc 0.38728(2) 0.43226(2) 0.33187(2) 0.03643(13) Uani 1 1 d . . . . .
Sc3 Sc 0.34752(2) 0.36833(2) 0.23277(2) 0.03457(12) Uani 1 1 d . . . . .
Sc4 Sc 0.51439(3) 0.35641(2) 0.21598(2) 0.03946(13) Uani 1 1 d . . . . .
O17 O 0.42168(9) 0.37982(5) 0.30196(7) 0.0359(4) Uani 1 1 d D . . . .
H17 H 0.4583(11) 0.3784(11) 0.3000(13) 0.054 Uiso 1 1 d D U . . .
O18 O 0.42041(9) 0.33699(5) 0.21593(7) 0.0379(4) Uani 1 1 d D . . . .
H18 H 0.4076(17) 0.3168(8) 0.1982(12) 0.057 Uiso 1 1 d D U . . .
Na1 Na 0.54480(6) 0.39742(3) 0.40612(5) 0.0474(3) Uani 1 1 d . . . . .
O1 O 0.50536(9) 0.33139(5) 0.39167(8) 0.0422(4) Uani 1 1 d . . . . .
O2 O 0.37828(10) 0.29059(6) 0.38877(8) 0.0455(5) Uani 1 1 d . . . . .
O3 O 0.24078(13) 0.28659(8) 0.43800(11) 0.0654(7) Uani 1 1 d . . . . .
H3 H 0.274(3) 0.2908(16) 0.4272(19) 0.098 Uiso 1 1 d . U . . .
O4 O 0.21290(13) 0.34901(8) 0.49370(10) 0.0648(6) Uani 1 1 d . . . . .
H4 H 0.234(2) 0.3259(16) 0.4904(19) 0.097 Uiso 1 1 d . U . . .
O5 O 0.24096(10) 0.44282(6) 0.39354(9) 0.0491(5) Uani 1 1 d D . . . .
H5 H 0.2655(18) 0.4502(13) 0.3790(15) 0.074 Uiso 1 1 d D U . . .
O6 O 0.34053(10) 0.47071(6) 0.36228(8) 0.0448(5) Uani 1 1 d . . . . .
O7 O 0.48064(9) 0.45111(5) 0.36127(8) 0.0409(4) Uani 1 1 d . . . . .
O8 O 0.52971(9) 0.37608(6) 0.28751(8) 0.0406(4) Uani 1 1 d . . . . .
O9 O 0.34237(9) 0.40868(6) 0.17609(7) 0.0394(4) Uani 1 1 d . . . . .
O10 O 0.30752(8) 0.41390(5) 0.26625(7) 0.0360(4) Uani 1 1 d . . . . .
O11 O 0.32202(8) 0.33025(5) 0.28263(7) 0.0351(4) Uani 1 1 d . . . . .
O12 O 0.42731(10) 0.27423(5) 0.30721(8) 0.0418(5) Uani 1 1 d . . . . .
H12 H 0.462(2) 0.2735(12) 0.2999(14) 0.063 Uiso 1 1 d . U . . .
O13 O 0.51804(10) 0.25653(6) 0.27289(9) 0.0465(5) Uani 1 1 d . . . . .
H13 H 0.539(2) 0.2731(13) 0.2594(15) 0.070 Uiso 1 1 d . U . . .
O14 O 0.57725(9) 0.30763(6) 0.23697(8) 0.0445(5) Uani 1 1 d . . . . .
O15 O 0.58062(10) 0.39114(7) 0.21018(10) 0.0569(6) Uani 1 1 d . . . . .
O16 O 0.45140(9) 0.40614(6) 0.16498(8) 0.0392(4) Uani 1 1 d D . . . .
H16 H 0.4143(11) 0.4094(11) 0.1653(14) 0.059 Uiso 1 1 d D U . . .
O19 O 0.39107(9) 0.38471(5) 0.38305(7) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.55273(14) 0.30507(8) 0.41904(11) 0.0426(7) Uani 1 1 d . . . . .
C2 C 0.60631(14) 0.29850(8) 0.40420(12) 0.0458(7) Uani 1 1 d . . . . .
C3 C 0.65492(16) 0.27162(9) 0.43188(13) 0.0519(8) Uani 1 1 d . . . . .
H3A H 0.691581 0.267911 0.422274 0.062 Uiso 1 1 calc R U . . .
C4 C 0.65140(16) 0.25005(10) 0.47315(13) 0.0527(8) Uani 1 1 d . . . . .
C5 C 0.59793(16) 0.25673(9) 0.48658(13) 0.0519(8) Uani 1 1 d . . . . .
H5A H 0.594700 0.242361 0.514698 0.062 Uiso 1 1 calc R U . . .
C6 C 0.54802(15) 0.28397(9) 0.46028(12) 0.0472(7) Uani 1 1 d . . . . .
C7 C 0.70510(18) 0.22015(11) 0.50177(15) 0.0629(9) Uani 1 1 d . . . . .
C8 C 0.7126(3) 0.18963(16) 0.4641(2) 0.1037(18) Uani 1 1 d . . . . .
H8A H 0.746933 0.170408 0.482144 0.156 Uiso 1 1 calc R U . . .
H8B H 0.724181 0.203572 0.437958 0.156 Uiso 1 1 calc R U . . .
H8C H 0.671346 0.175236 0.447818 0.156 Uiso 1 1 calc R U . . .
C9 C 0.7697(3) 0.24333(17) 0.5242(2) 0.115(2) Uani 1 1 d . . . . .
H9A H 0.765501 0.264409 0.547127 0.173 Uiso 1 1 calc R U . . .
H9B H 0.780101 0.255585 0.496498 0.173 Uiso 1 1 calc R U . . .
H9C H 0.804577 0.224765 0.543317 0.173 Uiso 1 1 calc R U . . .
C10 C 0.6916(4) 0.1993(2) 0.5437(3) 0.139(3) Uani 1 1 d . . . . .
H10A H 0.685791 0.219281 0.567218 0.209 Uiso 1 1 calc R U . . .
H10B H 0.728369 0.181709 0.562203 0.209 Uiso 1 1 calc R U . . .
H10C H 0.651931 0.183138 0.529281 0.209 Uiso 1 1 calc R U . . .
C11 C 0.49264(16) 0.28967(9) 0.47894(12) 0.0492(7) Uani 1 1 d . . . . .
H11A H 0.470467 0.315297 0.464920 0.059 Uiso 1 1 calc R U . . .
H11B H 0.511181 0.292370 0.516531 0.059 Uiso 1 1 calc R U . . .
C12 C 0.38570(15) 0.25978(8) 0.42096(12) 0.0439(7) Uani 1 1 d . . . . .
C13 C 0.44212(16) 0.25664(9) 0.46537(13) 0.0479(7) Uani 1 1 d . . . . .
C14 C 0.44927(18) 0.22322(10) 0.49679(13) 0.0555(8) Uani 1 1 d . . . . .
H14 H 0.487748 0.220945 0.526349 0.067 Uiso 1 1 calc R U . . .
C15 C 0.40253(18) 0.19298(10) 0.48679(14) 0.0576(8) Uani 1 1 d . . . . .
C16 C 0.34620(18) 0.19818(10) 0.44501(14) 0.0554(8) Uani 1 1 d . . . . .
H16A H 0.312548 0.178731 0.438336 0.067 Uiso 1 1 calc R U . . .
C17 C 0.33641(16) 0.23095(9) 0.41189(12) 0.0469(7) Uani 1 1 d . . . . .
C18 C 0.4134(2) 0.15642(12) 0.52227(16) 0.0697(10) Uani 1 1 d . . . . .
C19 C 0.4720(3) 0.13335(14) 0.5212(2) 0.0994(17) Uani 1 1 d . . . . .
H19A H 0.465059 0.125693 0.486036 0.149 Uiso 1 1 calc R U . . .
H19B H 0.477989 0.109100 0.542218 0.149 Uiso 1 1 calc R U . . .
H19C H 0.510903 0.150302 0.534761 0.149 Uiso 1 1 calc R U . . .
C20 C 0.4240(3) 0.17045(16) 0.57600(19) 0.109(2) Uani 1 1 d . . . . .
H20A H 0.463932 0.186554 0.589119 0.164 Uiso 1 1 calc R U . . .
H20B H 0.428123 0.147039 0.598076 0.164 Uiso 1 1 calc R U . . .
H20C H 0.386848 0.186822 0.575473 0.164 Uiso 1 1 calc R U . . .
C21 C 0.3556(3) 0.12752(14) 0.50573(19) 0.0872(14) Uani 1 1 d . . . . .
H21A H 0.316396 0.141816 0.504900 0.131 Uiso 1 1 calc R U . . .
H21B H 0.364472 0.105176 0.529999 0.131 Uiso 1 1 calc R U . . .
H21C H 0.348875 0.117029 0.471666 0.131 Uiso 1 1 calc R U . . .
C22 C 0.27183(16) 0.23537(10) 0.36823(13) 0.0517(8) Uani 1 1 d . . . . .
H22A H 0.268525 0.262854 0.354009 0.062 Uiso 1 1 calc R U . . .
H22B H 0.270049 0.216133 0.340935 0.062 Uiso 1 1 calc R U . . .
C23 C 0.20210(17) 0.25356(10) 0.41863(14) 0.0550(8) Uani 1 1 d . . . . .
C24 C 0.21475(16) 0.22794(10) 0.38426(13) 0.0508(7) Uani 1 1 d . . . . .
C25 C 0.17588(19) 0.19376(10) 0.36814(14) 0.0591(9) Uani 1 1 d . . . . .
H25 H 0.185016 0.175479 0.345723 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1240(2) 0.18552(11) 0.38387(16) 0.0671(10) Uani 1 1 d . . . . .
C27 C 0.1126(2) 0.21276(11) 0.41681(16) 0.0645(9) Uani 1 1 d . . . . .
H27 H 0.077396 0.207721 0.427776 0.077 Uiso 1 1 calc R U . . .
C28 C 0.14963(18) 0.24685(11) 0.43456(14) 0.0579(8) Uani 1 1 d . . . . .
C29 C 0.0828(3) 0.14731(14) 0.3678(2) 0.0906(15) Uani 1 1 d . . . . .
C30 C 0.0988(3) 0.12347(16) 0.3273(2) 0.111(2) Uani 1 1 d . . . . .
H30A H 0.095325 0.141189 0.298609 0.166 Uiso 1 1 calc R U . . .
H30B H 0.068019 0.101116 0.315121 0.166 Uiso 1 1 calc R U . . .
H30C H 0.143226 0.112880 0.342189 0.166 Uiso 1 1 calc R U . . .
C31 C 0.0980(4) 0.12077(14) 0.4149(3) 0.120(2) Uani 1 1 d . . . . .
H31A H 0.145038 0.116165 0.430195 0.180 Uiso 1 1 calc R U . . .
H31B H 0.075438 0.094953 0.405030 0.180 Uiso 1 1 calc R U . . .
H31C H 0.083156 0.134139 0.439717 0.180 Uiso 1 1 calc R U . . .
C32 C 0.0095(3) 0.15897(18) 0.3448(3) 0.117(2) Uani 1 1 d . . . . .
H32A H -0.002677 0.172882 0.370682 0.175 Uiso 1 1 calc R U . . .
H32B H -0.016961 0.134618 0.333765 0.175 Uiso 1 1 calc R U . . .
H32C H 0.001888 0.176771 0.315475 0.175 Uiso 1 1 calc R U . . .
C33 C 0.1344(2) 0.27636(11) 0.46937(16) 0.0642(9) Uani 1 1 d . . . . .
H33A H 0.100655 0.264653 0.480597 0.077 Uiso 1 1 calc R U . . .
H33B H 0.174132 0.280553 0.500082 0.077 Uiso 1 1 calc R U . . .
C34 C 0.15008(16) 0.35091(11) 0.45784(14) 0.0559(8) Uani 1 1 d . . . . .
C35 C 0.11089(18) 0.31656(11) 0.44463(14) 0.0581(8) Uani 1 1 d . . . . .
C36 C 0.04849(17) 0.32042(11) 0.40765(15) 0.0597(9) Uani 1 1 d . . . . .
H36 H 0.021810 0.297137 0.398131 0.072 Uiso 1 1 calc R U . . .
C37 C 0.02377(18) 0.35622(11) 0.38436(15) 0.0610(9) Uani 1 1 d . . . . .
C38 C 0.06453(17) 0.39021(11) 0.40003(15) 0.0603(9) Uani 1 1 d . . . . .
H38 H 0.048515 0.415522 0.385066 0.072 Uiso 1 1 calc R U . . .
C39 C 0.12715(17) 0.38812(10) 0.43647(14) 0.0553(8) Uani 1 1 d . . . . .
C40 C -0.0452(2) 0.36047(13) 0.34336(19) 0.0763(12) Uani 1 1 d . . . . .
C41 C -0.0804(2) 0.32086(19) 0.3320(3) 0.117(2) Uani 1 1 d . . . . .
H41A H -0.089984 0.312139 0.361751 0.176 Uiso 1 1 calc R U . . .
H41B H -0.053017 0.300727 0.324189 0.176 Uiso 1 1 calc R U . . .
H41C H -0.121287 0.323891 0.302645 0.176 Uiso 1 1 calc R U . . .
C42 C -0.0817(3) 0.3925(2) 0.3559(3) 0.133(3) Uani 1 1 d . . . . .
H42A H -0.124888 0.394774 0.328909 0.199 Uiso 1 1 calc R U . . .
H42B H -0.058305 0.418023 0.358906 0.199 Uiso 1 1 calc R U . . .
H42C H -0.086573 0.386427 0.388364 0.199 Uiso 1 1 calc R U . . .
C43 C -0.0361(3) 0.3736(2) 0.2918(2) 0.1084(18) Uani 1 1 d . . . . .
H43A H -0.078850 0.376402 0.264524 0.163 Uiso 1 1 calc R U . . .
H43B H -0.010691 0.353100 0.282315 0.163 Uiso 1 1 calc R U . . .
H43C H -0.012991 0.399381 0.297095 0.163 Uiso 1 1 calc R U . . .
C44 C 0.17025(18) 0.42485(11) 0.45502(15) 0.0587(8) Uani 1 1 d . . . . .
H44A H 0.167835 0.433492 0.487905 0.070 Uiso 1 1 calc R U . . .
H44B H 0.215868 0.416855 0.461702 0.070 Uiso 1 1 calc R U . . .
C45 C 0.18941(15) 0.46791(9) 0.38888(13) 0.0477(7) Uani 1 1 d . . . . .
C46 C 0.15416(16) 0.46019(10) 0.41964(13) 0.0522(8) Uani 1 1 d . . . . .
C47 C 0.10264(17) 0.48619(11) 0.41617(15) 0.0577(8) Uani 1 1 d . . . . .
H47 H 0.078412 0.481201 0.437349 0.069 Uiso 1 1 calc R U . . .
C48 C 0.08537(16) 0.51886(10) 0.38326(15) 0.0573(8) Uani 1 1 d . . . . .
C49 C 0.12193(15) 0.52526(10) 0.35297(14) 0.0533(8) Uani 1 1 d . . . . .
H49 H 0.111170 0.547356 0.330012 0.064 Uiso 1 1 calc R U . . .
C50 C 0.17406(15) 0.50041(9) 0.35492(13) 0.0489(7) Uani 1 1 d . . . . .
C51 C 0.02582(18) 0.54513(12) 0.37888(17) 0.0664(10) Uani 1 1 d . . . . .
C52 C 0.0267(3) 0.5560(2) 0.4318(2) 0.115(2) Uani 1 1 d . . . . .
H52A H 0.067324 0.570062 0.450937 0.172 Uiso 1 1 calc R U . . .
H52B H 0.023727 0.531382 0.449931 0.172 Uiso 1 1 calc R U . . .
H52C H -0.010432 0.573462 0.428354 0.172 Uiso 1 1 calc R U . . .
C53 C -0.0355(2) 0.52127(15) 0.3501(2) 0.0929(15) Uani 1 1 d . . . . .
H53A H -0.073915 0.537579 0.346469 0.139 Uiso 1 1 calc R U . . .
H53B H -0.036168 0.496677 0.369048 0.139 Uiso 1 1 calc R U . . .
H53C H -0.035828 0.514181 0.316238 0.139 Uiso 1 1 calc R U . . .
C54 C 0.0247(3) 0.58402(14) 0.3509(3) 0.1023(18) Uani 1 1 d . . . . .
H54A H 0.022718 0.578088 0.316280 0.153 Uiso 1 1 calc R U . . .
H54B H 0.064302 0.599426 0.369108 0.153 Uiso 1 1 calc R U . . .
H54C H -0.013582 0.599780 0.349130 0.153 Uiso 1 1 calc R U . . .
C55 C 0.21299(15) 0.50889(9) 0.32195(13) 0.0481(7) Uani 1 1 d . . . . .
H55A H 0.186639 0.525533 0.292492 0.058 Uiso 1 1 calc R U . . .
H55B H 0.222969 0.483211 0.308590 0.058 Uiso 1 1 calc R U . . .
C56 C 0.33659(15) 0.51091(8) 0.37064(12) 0.0429(6) Uani 1 1 d . . . . .
C57 C 0.27633(15) 0.53068(9) 0.35129(12) 0.0452(7) Uani 1 1 d . . . . .
C58 C 0.27276(16) 0.57164(9) 0.36102(13) 0.0490(7) Uani 1 1 d . . . . .
H58 H 0.231625 0.584660 0.347657 0.059 Uiso 1 1 calc R U . . .
C59 C 0.32729(16) 0.59417(9) 0.38962(12) 0.0490(7) Uani 1 1 d . . . . .
C60 C 0.38601(15) 0.57354(9) 0.40861(12) 0.0469(7) Uani 1 1 d . . . . .
H60 H 0.424034 0.587983 0.428378 0.056 Uiso 1 1 calc R U . . .
C61 C 0.39195(15) 0.53270(9) 0.40011(12) 0.0436(7) Uani 1 1 d . . . . .
C62 C 0.32415(18) 0.63926(10) 0.40083(14) 0.0575(9) Uani 1 1 d . . . . .
C63 C 0.25509(19) 0.65553(11) 0.37871(16) 0.0671(10) Uani 1 1 d . . . . .
H63A H 0.227342 0.640474 0.392785 0.101 Uiso 1 1 calc R U . . .
H63B H 0.238276 0.652587 0.341528 0.101 Uiso 1 1 calc R U . . .
H63C H 0.255108 0.684025 0.387564 0.101 Uiso 1 1 calc R U . . .
C64 C 0.3513(2) 0.64556(11) 0.45847(16) 0.0742(12) Uani 1 1 d . . . . .
H64A H 0.396658 0.636334 0.472555 0.111 Uiso 1 1 calc R U . . .
H64B H 0.325331 0.630186 0.473850 0.111 Uiso 1 1 calc R U . . .
H64C H 0.349510 0.674189 0.466034 0.111 Uiso 1 1 calc R U . . .
C65 C 0.3654(2) 0.66271(11) 0.3767(2) 0.0790(12) Uani 1 1 d . . . . .
H65A H 0.363910 0.691440 0.383886 0.119 Uiso 1 1 calc R U . . .
H65B H 0.348131 0.658389 0.339719 0.119 Uiso 1 1 calc R U . . .
H65C H 0.410611 0.653278 0.391051 0.119 Uiso 1 1 calc R U . . .
C66 C 0.45842(15) 0.51337(9) 0.42362(12) 0.0439(7) Uani 1 1 d . . . . .
H66A H 0.481284 0.525102 0.457843 0.053 Uiso 1 1 calc R U . . .
H66B H 0.452841 0.484253 0.428048 0.053 Uiso 1 1 calc R U . . .
C67 C 0.50850(13) 0.48771(8) 0.36175(11) 0.0404(6) Uani 1 1 d . . . . .
C68 C 0.50015(14) 0.51896(8) 0.39178(11) 0.0415(6) Uani 1 1 d . . . . .
C69 C 0.52930(15) 0.55639(9) 0.39110(13) 0.0479(7) Uani 1 1 d . . . . .
H69 H 0.524006 0.577278 0.412252 0.058 Uiso 1 1 calc R U . . .
C70 C 0.56536(16) 0.56418(9) 0.36104(13) 0.0509(8) Uani 1 1 d . . . . .
C71 C 0.57232(15) 0.53241(9) 0.33049(13) 0.0479(7) Uani 1 1 d . . . . .
H71 H 0.596939 0.536784 0.309458 0.058 Uiso 1 1 calc R U . . .
C72 C 0.54447(14) 0.49486(9) 0.32996(12) 0.0434(7) Uani 1 1 d . . . . .
C73 C 0.59812(19) 0.60496(10) 0.36123(15) 0.0629(9) Uani 1 1 d . U . . .
C74 C 0.5711(3) 0.63775(13) 0.3870(3) 0.1083(18) Uani 1 1 d . U . . .
H74A H 0.583206 0.631425 0.423293 0.162 Uiso 1 1 calc R U . . .
H74B H 0.523481 0.638684 0.370694 0.162 Uiso 1 1 calc R U . . .
H74C H 0.589308 0.663920 0.383390 0.162 Uiso 1 1 calc R U . . .
C75 C 0.5837(4) 0.61917(15) 0.3076(2) 0.124(2) Uani 1 1 d . U . . .
H75A H 0.597142 0.647302 0.308198 0.186 Uiso 1 1 calc R U . . .
H75B H 0.536879 0.616878 0.288068 0.186 Uiso 1 1 calc R U . . .
H75C H 0.607712 0.602597 0.291692 0.186 Uiso 1 1 calc R U . . .
C76 C 0.6688(3) 0.60092(16) 0.3920(3) 0.137(3) Uani 1 1 d . U . . .
H76A H 0.688271 0.581279 0.375852 0.206 Uiso 1 1 calc R U . . .
H76B H 0.674584 0.591785 0.426453 0.206 Uiso 1 1 calc R U . . .
H76C H 0.690220 0.627020 0.393972 0.206 Uiso 1 1 calc R U . . .
C77 C 0.55484(14) 0.46135(9) 0.29774(12) 0.0434(6) Uani 1 1 d . . . . .
H77A H 0.573100 0.472476 0.273217 0.052 Uiso 1 1 calc R U . . .
H77B H 0.512520 0.448596 0.278057 0.052 Uiso 1 1 calc R U . . .
C78 C 0.58520(13) 0.38913(8) 0.32528(11) 0.0396(6) Uani 1 1 d . . . . .
C79 C 0.60086(14) 0.43018(8) 0.33086(11) 0.0411(6) Uani 1 1 d . . . . .
C80 C 0.65901(14) 0.44212(10) 0.36905(13) 0.0488(7) Uani 1 1 d . . . . .
H80 H 0.669734 0.469902 0.372286 0.059 Uiso 1 1 calc R U . . .
C81 C 0.70204(15) 0.41517(10) 0.40262(13) 0.0525(8) Uani 1 1 d . . . . .
C82 C 0.68307(15) 0.37473(10) 0.39776(13) 0.0508(7) Uani 1 1 d . . . . .
H82 H 0.710310 0.355671 0.420956 0.061 Uiso 1 1 calc R U . . .
C83 C 0.62593(14) 0.36153(9) 0.36026(12) 0.0448(7) Uani 1 1 d . . . . .
C84 C 0.76794(17) 0.42816(12) 0.44265(16) 0.0669(10) Uani 1 1 d . . . . .
C85 C 0.7758(2) 0.47388(15) 0.4456(2) 0.0885(14) Uani 1 1 d . . . . .
H85A H 0.817946 0.480852 0.471771 0.133 Uiso 1 1 calc R U . . .
H85B H 0.740687 0.485873 0.454324 0.133 Uiso 1 1 calc R U . . .
H85C H 0.773853 0.484226 0.412463 0.133 Uiso 1 1 calc R U . . .
C86 C 0.8208(2) 0.40887(19) 0.4298(2) 0.1011(18) Uani 1 1 d . . . . .
H86A H 0.817657 0.379587 0.432030 0.152 Uiso 1 1 calc R U . . .
H86B H 0.863152 0.417952 0.453793 0.152 Uiso 1 1 calc R U . . .
H86C H 0.816303 0.416347 0.395009 0.152 Uiso 1 1 calc R U . . .
C87 C 0.7724(2) 0.41435(15) 0.49653(18) 0.0819(12) Uani 1 1 d . . . . .
H87A H 0.767999 0.385040 0.496904 0.123 Uiso 1 1 calc R U . . .
H87B H 0.737312 0.426944 0.504816 0.123 Uiso 1 1 calc R U . . .
H87C H 0.814588 0.422350 0.521827 0.123 Uiso 1 1 calc R U . . .
C88 C 0.60856(15) 0.31732(9) 0.35663(13) 0.0470(7) Uani 1 1 d . . . . .
H88A H 0.565408 0.313817 0.329129 0.056 Uiso 1 1 calc R U . . .
H88B H 0.640698 0.302455 0.346390 0.056 Uiso 1 1 calc R U . . .
C89 C 0.29420(13) 0.42105(9) 0.13245(12) 0.0422(6) Uani 1 1 d . . . . .
C90 C 0.28830(14) 0.40389(9) 0.08603(12) 0.0449(7) Uani 1 1 d . . . . .
C91 C 0.23710(15) 0.41567(11) 0.04177(13) 0.0536(8) Uani 1 1 d . . . . .
H91 H 0.233319 0.403569 0.010270 0.064 Uiso 1 1 calc R U . . .
C92 C 0.19149(16) 0.44443(12) 0.04205(13) 0.0589(9) Uani 1 1 d . . . . .
C93 C 0.20030(16) 0.46214(11) 0.08863(14) 0.0569(8) Uani 1 1 d . . . . .
H93 H 0.170790 0.482571 0.089792 0.068 Uiso 1 1 calc R U . . .
C94 C 0.25042(14) 0.45138(9) 0.13385(12) 0.0455(7) Uani 1 1 d . . . . .
C95 C 0.13516(18) 0.45664(16) -0.00700(16) 0.0789(11) Uani 1 1 d D U . . .
C96 C 0.1609(3) 0.4746(3) -0.0436(3) 0.083(2) Uani 0.620(8) 1 d D U P A 1
H96A H 0.195283 0.457341 -0.046648 0.124 Uiso 0.620(8) 1 calc R U P A 1
H96B H 0.125669 0.477131 -0.076969 0.124 Uiso 0.620(8) 1 calc R U P A 1
H96C H 0.178828 0.501254 -0.031486 0.124 Uiso 0.620(8) 1 calc R U P A 1
C97 C 0.0992(3) 0.4149(3) -0.0353(3) 0.092(2) Uani 0.620(8) 1 d D U P A 1
H97A H 0.080517 0.400908 -0.013255 0.139 Uiso 0.620(8) 1 calc R U P A 1
H97B H 0.064533 0.421600 -0.067774 0.139 Uiso 0.620(8) 1 calc R U P A 1
H97C H 0.131315 0.397510 -0.041592 0.139 Uiso 0.620(8) 1 calc R U P A 1
C98 C 0.0821(5) 0.4800(4) 0.0013(5) 0.112(3) Uani 0.620(8) 1 d D U P A 1
H98A H 0.068082 0.465884 0.026086 0.168 Uiso 0.620(8) 1 calc R U P A 1
H98B H 0.098326 0.506754 0.014440 0.168 Uiso 0.620(8) 1 calc R U P A 1
H98C H 0.045168 0.482632 -0.031043 0.168 Uiso 0.620(8) 1 calc R U P A 1
C96X C 0.1432(7) 0.5054(3) -0.0102(5) 0.099(4) Uani 0.380(8) 1 d D U P A 2
H96D H 0.141646 0.517966 0.020771 0.148 Uiso 0.380(8) 1 calc R U P A 2
H96E H 0.185013 0.511461 -0.013370 0.148 Uiso 0.380(8) 1 calc R U P A 2
H96F H 0.107643 0.515941 -0.040029 0.148 Uiso 0.380(8) 1 calc R U P A 2
C97X C 0.1379(6) 0.4405(4) -0.0541(4) 0.084(3) Uani 0.380(8) 1 d D U P A 2
H97D H 0.181702 0.444567 -0.054545 0.126 Uiso 0.380(8) 1 calc R U P A 2
H97E H 0.127966 0.411718 -0.056187 0.126 Uiso 0.380(8) 1 calc R U P A 2
H97F H 0.106000 0.454418 -0.083196 0.126 Uiso 0.380(8) 1 calc R U P A 2
C98X C 0.0743(7) 0.4547(7) 0.0043(7) 0.105(5) Uani 0.380(8) 1 d D U P A 2
H98D H 0.081979 0.467062 0.037640 0.158 Uiso 0.380(8) 1 calc R U P A 2
H98E H 0.039453 0.469290 -0.022079 0.158 Uiso 0.380(8) 1 calc R U P A 2
H98F H 0.061418 0.426591 0.004931 0.158 Uiso 0.380(8) 1 calc R U P A 2
C99 C 0.25827(15) 0.47136(9) 0.18345(12) 0.0452(7) Uani 1 1 d . . . . .
H99A H 0.246185 0.500066 0.177012 0.054 Uiso 1 1 calc R U . . .
H99B H 0.304646 0.470084 0.206250 0.054 Uiso 1 1 calc R U . . .
C100 C 0.24258(12) 0.42414(8) 0.24917(11) 0.0368(6) Uani 1 1 d . . . . .
C101 C 0.21716(14) 0.45230(8) 0.21008(11) 0.0403(6) Uani 1 1 d . . . . .
C102 C 0.15092(14) 0.46209(9) 0.19394(12) 0.0451(7) Uani 1 1 d . . . . .
H102 H 0.133607 0.481005 0.167093 0.054 Uiso 1 1 calc R U . . .
C103 C 0.10983(14) 0.44537(9) 0.21546(12) 0.0443(7) Uani 1 1 d . . . . .
C104 C 0.13651(13) 0.41745(9) 0.25423(12) 0.0414(6) Uani 1 1 d . . . . .
H104 H 0.109081 0.405539 0.269598 0.050 Uiso 1 1 calc R U . . .
C105 C 0.20230(13) 0.40614(8) 0.27157(11) 0.0378(6) Uani 1 1 d . . . . .
C106 C 0.03733(15) 0.45634(10) 0.19748(13) 0.0524(7) Uani 1 1 d D U . . .
C107 C 0.0164(2) 0.48352(17) 0.1500(2) 0.0684(14) Uani 0.756(6) 1 d D U P B 1
H10D H 0.024948 0.469769 0.122364 0.103 Uiso 0.756(6) 1 calc R U P B 1
H10E H -0.030243 0.489401 0.139286 0.103 Uiso 0.756(6) 1 calc R U P B 1
H10F H 0.041137 0.508697 0.158233 0.103 Uiso 0.756(6) 1 calc R U P B 1
C108 C -0.0021(2) 0.41703(15) 0.1816(2) 0.0603(13) Uani 0.756(6) 1 d D U P B 1
H10G H 0.007361 0.404399 0.153651 0.091 Uiso 0.756(6) 1 calc R U P B 1
H10H H 0.010118 0.398641 0.210797 0.091 Uiso 0.756(6) 1 calc R U P B 1
H10I H -0.048703 0.423067 0.170321 0.091 Uiso 0.756(6) 1 calc R U P B 1
C109 C 0.0246(2) 0.47688(16) 0.2403(2) 0.0620(13) Uani 0.756(6) 1 d D U P B 1
H10J H -0.021609 0.484025 0.229162 0.093 Uiso 0.756(6) 1 calc R U P B 1
H10K H 0.035971 0.458734 0.269635 0.093 Uiso 0.756(6) 1 calc R U P B 1
H10L H 0.051140 0.501309 0.249941 0.093 Uiso 0.756(6) 1 calc R U P B 1
C10X C 0.0302(7) 0.5029(3) 0.1989(7) 0.070(4) Uani 0.244(6) 1 d D U P B 2
H10M H 0.054626 0.512774 0.233461 0.105 Uiso 0.244(6) 1 calc R U P B 2
H10N H 0.047286 0.515392 0.174894 0.105 Uiso 0.244(6) 1 calc R U P B 2
H10O H -0.015950 0.509925 0.189351 0.105 Uiso 0.244(6) 1 calc R U P B 2
C10Y C 0.0005(7) 0.4412(6) 0.1455(5) 0.074(4) Uani 0.244(6) 1 d D U P B 2
H10P H -0.045395 0.448752 0.135394 0.111 Uiso 0.244(6) 1 calc R U P B 2
H10Q H 0.018474 0.452883 0.121502 0.111 Uiso 0.244(6) 1 calc R U P B 2
H10R H 0.004169 0.411812 0.145094 0.111 Uiso 0.244(6) 1 calc R U P B 2
C10Z C 0.0039(6) 0.4427(5) 0.2350(5) 0.066(4) Uani 0.244(6) 1 d D U P B 2
H10S H 0.028723 0.452933 0.269296 0.099 Uiso 0.244(6) 1 calc R U P B 2
H10T H -0.040611 0.453312 0.223469 0.099 Uiso 0.244(6) 1 calc R U P B 2
H10U H 0.002569 0.413254 0.235937 0.099 Uiso 0.244(6) 1 calc R U P B 2
C110 C 0.22698(13) 0.37368(8) 0.31196(11) 0.0395(6) Uani 1 1 d . . . . .
H11C H 0.274122 0.377648 0.331190 0.047 Uiso 1 1 calc R U . . .
H11D H 0.204182 0.375893 0.336277 0.047 Uiso 1 1 calc R U . . .
C111 C 0.26270(13) 0.31267(8) 0.27417(10) 0.0360(6) Uani 1 1 d . . . . .
C112 C 0.21582(13) 0.33229(8) 0.28824(11) 0.0396(6) Uani 1 1 d . . . . .
C113 C 0.15567(14) 0.31366(9) 0.27787(13) 0.0465(7) Uani 1 1 d . . . . .
H113 H 0.124422 0.326618 0.288525 0.056 Uiso 1 1 calc R U . . .
C114 C 0.13942(15) 0.27713(9) 0.25276(13) 0.0493(7) Uani 1 1 d . . . . .
C115 C 0.18667(15) 0.25859(9) 0.23838(12) 0.0455(7) Uani 1 1 d . . . . .
H115 H 0.176675 0.233732 0.220604 0.055 Uiso 1 1 calc R U . . .
C116 C 0.24852(14) 0.27551(8) 0.24934(11) 0.0398(6) Uani 1 1 d . . . . .
C117 C 0.07042(16) 0.26016(11) 0.23878(16) 0.0595(9) Uani 1 1 d . . . . .
C118 C 0.02388(19) 0.28581(16) 0.19547(18) 0.0828(13) Uani 1 1 d . . . . .
H11E H 0.026003 0.313837 0.206684 0.124 Uiso 1 1 calc R U . . .
H11F H -0.020711 0.275764 0.186405 0.124 Uiso 1 1 calc R U . . .
H11G H 0.036604 0.284205 0.165645 0.124 Uiso 1 1 calc R U . . .
C119 C 0.04862(19) 0.26224(12) 0.28424(18) 0.0703(11) Uani 1 1 d . . . . .
H11H H 0.079273 0.247161 0.312875 0.105 Uiso 1 1 calc R U . . .
H11I H 0.005015 0.250519 0.274776 0.105 Uiso 1 1 calc R U . . .
H11J H 0.047550 0.290364 0.294259 0.105 Uiso 1 1 calc R U . . .
C120 C 0.0664(2) 0.21637(13) 0.2220(2) 0.0837(13) Uani 1 1 d . . . . .
H12A H 0.072496 0.214726 0.189260 0.126 Uiso 1 1 calc R U . . .
H12B H 0.023592 0.205435 0.218095 0.126 Uiso 1 1 calc R U . . .
H12C H 0.100488 0.200799 0.247680 0.126 Uiso 1 1 calc R U . . .
C121 C 0.29886(14) 0.25419(8) 0.23390(11) 0.0413(6) Uani 1 1 d . . . . .
H12G H 0.327031 0.274641 0.226783 0.050 Uiso 1 1 calc R U . . .
H12H H 0.276194 0.239380 0.201791 0.050 Uiso 1 1 calc R U . . .
C122 C 0.40504(14) 0.23460(8) 0.30542(12) 0.0422(6) Uani 1 1 d . . . . .
C123 C 0.34161(14) 0.22502(8) 0.27300(12) 0.0414(6) Uani 1 1 d . . . . .
C124 C 0.31947(15) 0.18586(9) 0.27462(13) 0.0467(7) Uani 1 1 d . . . . .
H124 H 0.276232 0.179145 0.253203 0.056 Uiso 1 1 calc R U . . .
C125 C 0.35826(16) 0.15630(9) 0.30636(13) 0.0484(7) Uani 1 1 d . . . . .
C126 C 0.42256(16) 0.16636(9) 0.33475(13) 0.0487(7) Uani 1 1 d . . . . .
H126 H 0.450610 0.146277 0.355326 0.058 Uiso 1 1 calc R U . . .
C127 C 0.44744(15) 0.20488(8) 0.33414(12) 0.0438(7) Uani 1 1 d . . . . .
C128 C 0.33442(18) 0.11322(10) 0.30955(15) 0.0629(9) Uani 1 1 d D U . . .
C129 C 0.2629(2) 0.10745(13) 0.2745(2) 0.0661(13) Uani 0.814(6) 1 d D U P C 1
H12D H 0.257532 0.114672 0.239436 0.099 Uiso 0.814(6) 1 calc R U P C 1
H12E H 0.250397 0.079274 0.275509 0.099 Uiso 0.814(6) 1 calc R U P C 1
H12F H 0.235033 0.124712 0.286062 0.099 Uiso 0.814(6) 1 calc R U P C 1
C130 C 0.3446(4) 0.10277(19) 0.3623(2) 0.0905(19) Uani 0.814(6) 1 d D U P C 1
H13A H 0.390528 0.106740 0.383668 0.136 Uiso 0.814(6) 1 calc R U P C 1
H13B H 0.317369 0.119999 0.374518 0.136 Uiso 0.814(6) 1 calc R U P C 1
H13C H 0.332734 0.074561 0.363964 0.136 Uiso 0.814(6) 1 calc R U P C 1
C131 C 0.3750(3) 0.08463(13) 0.2876(2) 0.0742(14) Uani 0.814(6) 1 d D U P C 1
H13D H 0.367418 0.092178 0.252275 0.111 Uiso 0.814(6) 1 calc R U P C 1
H13E H 0.421445 0.087232 0.308285 0.111 Uiso 0.814(6) 1 calc R U P C 1
H13F H 0.361258 0.056723 0.288643 0.111 Uiso 0.814(6) 1 calc R U P C 1
C29X C 0.2732(8) 0.1173(5) 0.3284(8) 0.067(4) Uani 0.186(6) 1 d D U P C 2
H29A H 0.286385 0.132999 0.359986 0.101 Uiso 0.186(6) 1 calc R U P C 2
H29B H 0.236941 0.130830 0.301978 0.101 Uiso 0.186(6) 1 calc R U P C 2
H29C H 0.259267 0.090431 0.334590 0.101 Uiso 0.186(6) 1 calc R U P C 2
C13X C 0.3172(9) 0.0913(5) 0.2653(6) 0.064(4) Uani 0.186(6) 1 d D U P C 2
H13G H 0.302739 0.064483 0.271055 0.095 Uiso 0.186(6) 1 calc R U P C 2
H13H H 0.281629 0.104966 0.238441 0.095 Uiso 0.186(6) 1 calc R U P C 2
H13I H 0.354786 0.088792 0.254916 0.095 Uiso 0.186(6) 1 calc R U P C 2
C13Y C 0.3822(10) 0.0889(6) 0.3585(7) 0.070(5) Uani 0.186(6) 1 d D U P C 2
H13J H 0.393021 0.105851 0.388980 0.105 Uiso 0.186(6) 1 calc R U P C 2
H13K H 0.360431 0.064400 0.363276 0.105 Uiso 0.186(6) 1 calc R U P C 2
H13L H 0.422288 0.081697 0.353114 0.105 Uiso 0.186(6) 1 calc R U P C 2
C132 C 0.51985(15) 0.21153(9) 0.35918(13) 0.0471(7) Uani 1 1 d . . . . .
H13M H 0.536897 0.196419 0.391672 0.057 Uiso 1 1 calc R U . . .
H13N H 0.528792 0.240449 0.366909 0.057 Uiso 1 1 calc R U . . .
C133 C 0.54898(14) 0.21972(8) 0.28054(13) 0.0461(7) Uani 1 1 d . . . . .
C134 C 0.55361(15) 0.19749(9) 0.32399(13) 0.0476(7) Uani 1 1 d . . . . .
C135 C 0.58575(16) 0.16057(10) 0.33093(15) 0.0555(8) Uani 1 1 d . . . . .
H135 H 0.589889 0.145170 0.360353 0.067 Uiso 1 1 calc R U . . .
C136 C 0.61201(17) 0.14531(10) 0.29658(16) 0.0608(9) Uani 1 1 d . . . . .
C137 C 0.60348(17) 0.16773(10) 0.25327(15) 0.0569(8) Uani 1 1 d . . . . .
H137 H 0.619862 0.157507 0.228833 0.068 Uiso 1 1 calc R U . . .
C138 C 0.57173(15) 0.20481(9) 0.24414(14) 0.0504(7) Uani 1 1 d . . . . .
C139 C 0.6478(2) 0.10479(11) 0.30766(19) 0.0747(11) Uani 1 1 d . . . . .
C140 C 0.5992(2) 0.07228(12) 0.3109(2) 0.0859(14) Uani 1 1 d . . . . .
H14C H 0.561724 0.071448 0.278607 0.129 Uiso 1 1 calc R U . . .
H14D H 0.584396 0.078802 0.338751 0.129 Uiso 1 1 calc R U . . .
H14E H 0.620820 0.046002 0.317214 0.129 Uiso 1 1 calc R U . . .
C141 C 0.7048(2) 0.10696(14) 0.3586(2) 0.0948(16) Uani 1 1 d . . . . .
H14F H 0.725842 0.080571 0.366667 0.142 Uiso 1 1 calc R U . . .
H14G H 0.688811 0.114810 0.385454 0.142 Uiso 1 1 calc R U . . .
H14H H 0.736381 0.126898 0.356414 0.142 Uiso 1 1 calc R U . . .
C142 C 0.6726(3) 0.09276(14) 0.2658(2) 0.0997(17) Uani 1 1 d . . . . .
H14I H 0.635605 0.090048 0.233384 0.149 Uiso 1 1 calc R U . . .
H14J H 0.695638 0.067040 0.274570 0.149 Uiso 1 1 calc R U . . .
H14K H 0.702332 0.113468 0.262404 0.149 Uiso 1 1 calc R U . . .
C143 C 0.56148(16) 0.22802(10) 0.19568(13) 0.0509(7) Uani 1 1 d . . . . .
H14L H 0.554059 0.208828 0.167249 0.061 Uiso 1 1 calc R U . . .
H14M H 0.521975 0.244885 0.187508 0.061 Uiso 1 1 calc R U . . .
C144 C 0.62597(15) 0.29273(9) 0.22304(13) 0.0475(7) Uani 1 1 d . . . . .
C145 C 0.61868(16) 0.25452(10) 0.19996(14) 0.0536(8) Uani 1 1 d . . . . .
C146 C 0.66665(19) 0.23967(11) 0.18375(18) 0.0702(11) Uani 1 1 d . . . . .
H146 H 0.660303 0.214067 0.167714 0.084 Uiso 1 1 calc R U . . .
C147 C 0.7233(2) 0.26053(13) 0.1899(2) 0.0843(14) Uani 1 1 d D . . . .
C148 C 0.73119(18) 0.29688(12) 0.21516(19) 0.0728(11) Uani 1 1 d . . . . .
H148 H 0.770671 0.311200 0.221646 0.087 Uiso 1 1 calc R U . . .
C149 C 0.68442(16) 0.31380(10) 0.23171(14) 0.0539(8) Uani 1 1 d . . . . .
C150 C 0.7723(6) 0.2464(3) 0.1650(6) 0.100(3) Uani 0.619(13) 1 d D U P D 1
C151 C 0.7542(8) 0.2055(3) 0.1380(6) 0.101(3) Uani 0.619(13) 1 d D U P D 1
H15A H 0.711216 0.207365 0.110752 0.152 Uiso 0.619(13) 1 calc R U P D 1
H15B H 0.786701 0.198042 0.123448 0.152 Uiso 0.619(13) 1 calc R U P D 1
H15C H 0.753147 0.185047 0.162751 0.152 Uiso 0.619(13) 1 calc R U P D 1
C152 C 0.8369(5) 0.2425(5) 0.2055(7) 0.145(5) Uani 0.619(13) 1 d D U P D 1
H15D H 0.849475 0.268323 0.223291 0.218 Uiso 0.619(13) 1 calc R U P D 1
H15E H 0.835320 0.221873 0.229858 0.218 Uiso 0.619(13) 1 calc R U P D 1
H15F H 0.868874 0.234867 0.190555 0.218 Uiso 0.619(13) 1 calc R U P D 1
C153 C 0.7763(8) 0.2758(3) 0.1238(7) 0.151(5) Uani 0.619(13) 1 d D U P D 1
H15G H 0.733256 0.278391 0.096733 0.227 Uiso 0.619(13) 1 calc R U P D 1
H15H H 0.790842 0.302225 0.139198 0.227 Uiso 0.619(13) 1 calc R U P D 1
H15I H 0.807408 0.265524 0.109256 0.227 Uiso 0.619(13) 1 calc R U P D 1
C15W C 0.7843(8) 0.2400(6) 0.1851(9) 0.118(5) Uani 0.381(13) 1 d D U P D 2
C15X C 0.7539(14) 0.2175(8) 0.1354(11) 0.144(7) Uani 0.381(13) 1 d D U P D 2
H15J H 0.727427 0.236012 0.108879 0.216 Uiso 0.381(13) 1 calc R U P D 2
H15K H 0.788389 0.206038 0.125368 0.216 Uiso 0.381(13) 1 calc R U P D 2
H15L H 0.726329 0.195812 0.139762 0.216 Uiso 0.381(13) 1 calc R U P D 2
C15Y C 0.8254(11) 0.2164(9) 0.2286(9) 0.174(7) Uani 0.381(13) 1 d D U P D 2
H15M H 0.842488 0.233769 0.258667 0.262 Uiso 0.381(13) 1 calc R U P D 2
H15N H 0.799625 0.194689 0.235318 0.262 Uiso 0.381(13) 1 calc R U P D 2
H15O H 0.861686 0.204915 0.220923 0.262 Uiso 0.381(13) 1 calc R U P D 2
C15Z C 0.8268(9) 0.2734(6) 0.1748(10) 0.131(6) Uani 0.381(13) 1 d D U P D 2
H15P H 0.800019 0.289668 0.145692 0.197 Uiso 0.381(13) 1 calc R U P D 2
H15Q H 0.844648 0.290543 0.205041 0.197 Uiso 0.381(13) 1 calc R U P D 2
H15R H 0.862520 0.261076 0.167193 0.197 Uiso 0.381(13) 1 calc R U P D 2
C154 C 0.70036(15) 0.35451(9) 0.25712(13) 0.0499(7) Uani 1 1 d . . . . .
H15S H 0.672381 0.359403 0.277126 0.060 Uiso 1 1 calc R U . . .
H15T H 0.746299 0.354741 0.280973 0.060 Uiso 1 1 calc R U . . .
C155 C 0.62806(14) 0.40501(9) 0.19713(12) 0.0452(7) Uani 1 1 d . U . . .
C156 C 0.69006(15) 0.38757(10) 0.21847(14) 0.0520(7) Uani 1 1 d . U . . .
C157 C 0.73729(17) 0.40018(13) 0.19976(17) 0.0716(11) Uani 1 1 d D U . . .
H157 H 0.779303 0.388263 0.213109 0.086 Uiso 1 1 calc R U . . .
C158 C 0.72530(19) 0.42947(16) 0.1624(2) 0.0862(13) Uani 1 1 d D U . . .
C159 C 0.66433(17) 0.44845(14) 0.14551(17) 0.0738(11) Uani 1 1 d D U . . .
H159 H 0.655946 0.469725 0.121460 0.089 Uiso 1 1 calc R U . . .
C160 C 0.61576(15) 0.43676(10) 0.16328(13) 0.0518(7) Uani 1 1 d . U . . .
C161 C 0.7827(4) 0.4485(3) 0.1500(5) 0.083(2) Uani 0.537(8) 1 d D U P E 1
C162 C 0.8028(6) 0.4131(3) 0.1239(5) 0.092(3) Uani 0.537(8) 1 d D U P E 1
H16U H 0.765320 0.404415 0.094270 0.138 Uiso 0.537(8) 1 calc R U P E 1
H16V H 0.838043 0.421629 0.112795 0.138 Uiso 0.537(8) 1 calc R U P E 1
H16W H 0.817889 0.390792 0.148071 0.138 Uiso 0.537(8) 1 calc R U P E 1
C163 C 0.8391(4) 0.4627(2) 0.1957(4) 0.087(2) Uani 0.537(8) 1 d D U P E 1
H16D H 0.825060 0.485261 0.211596 0.130 Uiso 0.537(8) 1 calc R U P E 1
H16E H 0.854357 0.440674 0.220248 0.130 Uiso 0.537(8) 1 calc R U P E 1
H16F H 0.874512 0.471512 0.184972 0.130 Uiso 0.537(8) 1 calc R U P E 1
C164 C 0.7596(4) 0.4835(3) 0.1119(5) 0.105(3) Uani 0.537(8) 1 d D U P E 1
H16G H 0.722764 0.474686 0.081835 0.158 Uiso 0.537(8) 1 calc R U P E 1
H16H H 0.745864 0.506025 0.128131 0.158 Uiso 0.537(8) 1 calc R U P E 1
H16I H 0.795319 0.492254 0.101520 0.158 Uiso 0.537(8) 1 calc R U P E 1
C16W C 0.7722(4) 0.4320(4) 0.1317(4) 0.078(2) Uani 0.463(8) 1 d D U P E 2
C16X C 0.8230(7) 0.3983(4) 0.1422(7) 0.104(4) Uani 0.463(8) 1 d D U P E 2
H16J H 0.800899 0.372719 0.129462 0.156 Uiso 0.463(8) 1 calc R U P E 2
H16K H 0.853100 0.404367 0.124835 0.156 Uiso 0.463(8) 1 calc R U P E 2
H16L H 0.847320 0.396215 0.178998 0.156 Uiso 0.463(8) 1 calc R U P E 2
C16Y C 0.8063(6) 0.4710(3) 0.1513(5) 0.092(3) Uani 0.463(8) 1 d D U P E 2
H16M H 0.774035 0.492575 0.144678 0.137 Uiso 0.463(8) 1 calc R U P E 2
H16N H 0.830647 0.468826 0.188081 0.137 Uiso 0.463(8) 1 calc R U P E 2
H16O H 0.836427 0.476977 0.133917 0.137 Uiso 0.463(8) 1 calc R U P E 2
C16Z C 0.7384(5) 0.4349(4) 0.0733(4) 0.102(4) Uani 0.463(8) 1 d D U P E 2
H16P H 0.715882 0.409525 0.060025 0.152 Uiso 0.463(8) 1 calc R U P E 2
H16Q H 0.706665 0.456897 0.064705 0.152 Uiso 0.463(8) 1 calc R U P E 2
H16R H 0.771001 0.440019 0.058012 0.152 Uiso 0.463(8) 1 calc R U P E 2
C165 C 0.54922(14) 0.45678(9) 0.14679(13) 0.0480(7) Uani 1 1 d . . . . .
H16S H 0.536807 0.459663 0.177015 0.058 Uiso 1 1 calc R U . . .
H16T H 0.552658 0.484132 0.134150 0.058 Uiso 1 1 calc R U . . .
C166 C 0.44728(14) 0.41231(8) 0.11509(11) 0.0403(6) Uani 1 1 d . . . . .
C167 C 0.49542(14) 0.43428(9) 0.10564(12) 0.0433(7) Uani 1 1 d . . . . .
C168 C 0.49157(15) 0.43772(10) 0.05558(12) 0.0484(7) Uani 1 1 d . . . . .
H168 H 0.524828 0.452130 0.048987 0.058 Uiso 1 1 calc R U . . .
C169 C 0.44150(15) 0.42112(10) 0.01473(12) 0.0485(7) Uani 1 1 d . . . . .
C170 C 0.39351(15) 0.40045(9) 0.02581(12) 0.0451(7) Uani 1 1 d . . . . .
H170 H 0.358149 0.389189 -0.001543 0.054 Uiso 1 1 calc R U . . .
C171 C 0.39511(13) 0.39561(8) 0.07481(11) 0.0410(6) Uani 1 1 d . . . . .
C172 C 0.43473(18) 0.42617(12) -0.04116(14) 0.0603(9) Uani 1 1 d . . . . .
C173 C 0.4957(2) 0.44572(14) -0.04525(16) 0.0713(11) Uani 1 1 d . . . . .
H17A H 0.503041 0.471965 -0.028261 0.107 Uiso 1 1 calc R U . . .
H17B H 0.533520 0.428389 -0.028838 0.107 Uiso 1 1 calc R U . . .
H17C H 0.489401 0.449297 -0.081276 0.107 Uiso 1 1 calc R U . . .
C174 C 0.3764(2) 0.45412(15) -0.06736(15) 0.0754(11) Uani 1 1 d . . . . .
H17O H 0.384055 0.480178 -0.049917 0.113 Uiso 1 1 calc R U . . .
H17P H 0.371325 0.457988 -0.103103 0.113 Uiso 1 1 calc R U . . .
H17Q H 0.336722 0.441998 -0.065753 0.113 Uiso 1 1 calc R U . . .
C175 C 0.4239(3) 0.38547(15) -0.06768(18) 0.0853(13) Uani 1 1 d . . . . .
H17D H 0.419617 0.389051 -0.103285 0.128 Uiso 1 1 calc R U . . .
H17E H 0.461018 0.367871 -0.050298 0.128 Uiso 1 1 calc R U . . .
H17F H 0.383978 0.373291 -0.066535 0.128 Uiso 1 1 calc R U . . .
C176 C 0.33924(14) 0.37419(9) 0.08347(12) 0.0435(7) Uani 1 1 d . . . . .
H17G H 0.318864 0.354926 0.055327 0.052 Uiso 1 1 calc R U . . .
H17H H 0.356298 0.358789 0.115736 0.052 Uiso 1 1 calc R U . . .
C177 C 0.38332(14) 0.39397(9) 0.43051(11) 0.0434(6) Uani 1 1 d . . . . .
H177 H 0.358719 0.419867 0.425416 0.052 Uiso 1 1 calc R U . . .
C178 C 0.34397(16) 0.36278(10) 0.44590(13) 0.0505(7) Uani 1 1 d . . . . .
H17I H 0.303045 0.357755 0.417283 0.076 Uiso 1 1 calc R U . . .
H17J H 0.334448 0.372672 0.475197 0.076 Uiso 1 1 calc R U . . .
H17K H 0.368955 0.337742 0.455191 0.076 Uiso 1 1 calc R U . . .
C179 C 0.44972(16) 0.40123(9) 0.47196(12) 0.0495(7) Uani 1 1 d . . . . .
H17L H 0.475889 0.376650 0.477315 0.074 Uiso 1 1 calc R U . . .
H17M H 0.444112 0.408637 0.503763 0.074 Uiso 1 1 calc R U . . .
H17N H 0.471927 0.423061 0.461481 0.074 Uiso 1 1 calc R U . . .
N1 N 0.38360(14) 0.48845(9) 0.28205(11) 0.0581(7) Uani 1 1 d . . . . .
C180 C 0.38867(18) 0.52284(11) 0.27806(15) 0.0617(9) Uani 1 1 d . . . . .
C181 C 0.3950(2) 0.56526(11) 0.27383(18) 0.0805(13) Uani 1 1 d . . . . .
H18A H 0.375664 0.579099 0.295547 0.121 Uiso 1 1 calc R U . . .
H18B H 0.372542 0.573502 0.238284 0.121 Uiso 1 1 calc R U . . .
H18C H 0.441274 0.572313 0.284743 0.121 Uiso 1 1 calc R U . . .
N2 N 0.25418(12) 0.34613(8) 0.17465(9) 0.0453(6) Uani 1 1 d . U . . .
C182 C 0.1978(2) 0.35191(13) 0.15613(16) 0.0696(10) Uani 1 1 d . U . . .
C183 C 0.1303(2) 0.3587(2) 0.1352(3) 0.129(3) Uani 1 1 d . U . . .
H18D H 0.109008 0.336420 0.112490 0.193 Uiso 1 1 calc R U . . .
H18E H 0.121594 0.383902 0.115802 0.193 Uiso 1 1 calc R U . . .
H18F H 0.113234 0.360589 0.162718 0.193 Uiso 1 1 calc R U . . .
N3 N 0.48463(14) 0.32393(8) 0.13771(11) 0.0519(6) Uani 1 1 d . U . . .
C184 C 0.4696(2) 0.30328(14) 0.10414(18) 0.0790(12) Uani 1 1 d . U . . .
C185 C 0.4498(4) 0.2739(2) 0.0625(3) 0.159(3) Uani 1 1 d . U . . .
H18G H 0.486766 0.256356 0.065521 0.238 Uiso 1 1 calc R U . . .
H18H H 0.435861 0.288050 0.029706 0.238 Uiso 1 1 calc R U . . .
H18I H 0.413711 0.257668 0.064338 0.238 Uiso 1 1 calc R U . . .
N4 N 0.59959(13) 0.44402(9) 0.46958(11) 0.0547(7) Uani 1 1 d . . . . .
C186 C 0.62344(16) 0.47373(10) 0.48541(12) 0.0492(7) Uani 1 1 d . . . . .
C187 C 0.6542(2) 0.51207(11) 0.50529(15) 0.0635(9) Uani 1 1 d . . . . .
H18M H 0.700229 0.507663 0.525990 0.095 Uiso 1 1 calc R U . . .
H18N H 0.632341 0.524274 0.526402 0.095 Uiso 1 1 calc R U . . .
H18O H 0.650602 0.530054 0.476840 0.095 Uiso 1 1 calc R U . . .
N5 N 0.4049(4) 0.5145(2) 0.1666(3) 0.172(3) Uani 1 1 d D . . . .
C188 C 0.3804(4) 0.50940(19) 0.1223(3) 0.117(2) Uani 1 1 d D . . . .
C189 C 0.3520(2) 0.50320(13) 0.06841(18) 0.0780(12) Uani 1 1 d D . . . .
H18J H 0.344017 0.529258 0.050973 0.117 Uiso 1 1 calc R U . . .
H18K H 0.310690 0.488740 0.060091 0.117 Uiso 1 1 calc R U . . .
H18L H 0.381792 0.487348 0.057244 0.117 Uiso 1 1 calc R U . . .
N6 N 0.8116(5) 0.2771(4) 0.3968(4) 0.287(7) Uani 1 1 d D U . . .
C190 C 0.7829(4) 0.2539(4) 0.3670(4) 0.199(5) Uani 1 1 d D U . . .
C191 C 0.7383(3) 0.23134(16) 0.3283(2) 0.0978(15) Uani 1 1 d D U . . .
H19D H 0.699492 0.226414 0.336545 0.147 Uiso 1 1 calc R U . . .
H19E H 0.758075 0.205608 0.325038 0.147 Uiso 1 1 calc R U . . .
H19F H 0.725981 0.246124 0.296052 0.147 Uiso 1 1 calc R U . . .
N7 N 0.5507(3) 0.3093(3) 0.0134(3) 0.177(3) Uani 1 1 d D U . . .
C192 C 0.5837(3) 0.3240(2) 0.0503(3) 0.118(2) Uani 1 1 d D U . . .
C193 C 0.6206(4) 0.3440(3) 0.0949(3) 0.150(3) Uani 1 1 d D U . . .
H19G H 0.647149 0.364683 0.087063 0.225 Uiso 1 1 calc R U . . .
H19H H 0.649113 0.324717 0.119219 0.225 Uiso 1 1 calc R U . . .
H19I H 0.591581 0.356622 0.109819 0.225 Uiso 1 1 calc R U . . .
N8 N 0.5778(5) 0.1641(4) 0.0942(6) 0.177(6) Uani 0.5 1 d D U P . .
C194 C 0.6112(5) 0.1400(4) 0.0894(5) 0.126(4) Uani 0.5 1 d D U P . .
C195 C 0.6490(5) 0.1117(3) 0.0765(4) 0.090(3) Uani 0.5 1 d D U P . .
H19J H 0.620624 0.093726 0.050154 0.136 Uiso 0.5 1 calc R U P . .
H19K H 0.673939 0.095981 0.106786 0.136 Uiso 0.5 1 calc R U P . .
H19L H 0.679007 0.125479 0.063518 0.136 Uiso 0.5 1 calc R U P . .
N9 N 0.3957(6) 0.1711(3) 0.0597(4) 0.112(3) Uani 0.5 1 d D . P . .
C196 C 0.4175(6) 0.1735(3) 0.0292(4) 0.104(4) Uani 0.5 1 d D . P . .
C197 C 0.4461(6) 0.1763(4) -0.0091(4) 0.108(4) Uani 0.5 1 d D . P . .
H19M H 0.486062 0.192298 0.004046 0.163 Uiso 0.5 1 calc R U P . .
H19N H 0.415222 0.189147 -0.039667 0.163 Uiso 0.5 1 calc R U P . .
H19O H 0.456446 0.149229 -0.017690 0.163 Uiso 0.5 1 calc R U P . .
N10 N 0.7672(6) 0.5448(3) 0.3261(4) 0.171(4) Uani 0.748(7) 1 d D U P F 1
C198 C 0.7541(5) 0.5148(3) 0.3070(3) 0.113(3) Uani 0.748(7) 1 d D U P F 1
C199 C 0.7403(5) 0.4762(3) 0.2838(4) 0.118(3) Uani 0.748(7) 1 d D U P F 1
H19P H 0.742667 0.477381 0.249813 0.178 Uiso 0.748(7) 1 calc R U P F 1
H19Q H 0.696451 0.467896 0.280916 0.178 Uiso 0.748(7) 1 calc R U P F 1
H19R H 0.772216 0.456735 0.304850 0.178 Uiso 0.748(7) 1 calc R U P F 1
N10X N 0.6311(11) 0.5503(6) 0.2076(6) 0.114(7) Uani 0.252(7) 1 d D U P F 2
C19X C 0.6699(10) 0.5285(7) 0.2338(8) 0.098(6) Uani 0.252(7) 1 d D U P F 2
C19Y C 0.7125(12) 0.4997(8) 0.2663(10) 0.107(7) Uani 0.252(7) 1 d D U P F 2
H19S H 0.697674 0.492987 0.294134 0.161 Uiso 0.252(7) 1 calc R U P F 2
H19T H 0.756653 0.510788 0.280415 0.161 Uiso 0.252(7) 1 calc R U P F 2
H19U H 0.712604 0.475336 0.246706 0.161 Uiso 0.252(7) 1 calc R U P F 2
N11 N 0.38506(17) 0.25685(12) 0.15847(14) 0.0742(9) Uani 1 1 d D . . . .
C200 C 0.39468(19) 0.22338(14) 0.16871(16) 0.0676(10) Uani 1 1 d D . . . .
C201 C 0.4084(2) 0.18158(13) 0.18356(19) 0.0784(12) Uani 1 1 d D . . . .
H20D H 0.455341 0.176719 0.194476 0.118 Uiso 1 1 calc R U . . .
H20E H 0.385206 0.164222 0.154450 0.118 Uiso 1 1 calc R U . . .
H20F H 0.393874 0.175577 0.211767 0.118 Uiso 1 1 calc R U . . .
N12 N 0.7597(14) 0.2952(9) 0.0483(12) 0.094(9) Uani 0.138(7) 1 d D U P G 2
C202 C 0.7921(14) 0.2690(9) 0.0447(12) 0.077(8) Uani 0.138(7) 1 d D U P G 2
C203 C 0.8360(13) 0.2379(8) 0.0442(9) 0.068(7) Uani 0.138(7) 1 d D U P G 2
H20G H 0.873758 0.238331 0.076322 0.101 Uiso 0.138(7) 1 calc R U P G 2
H20H H 0.850462 0.241993 0.015614 0.101 Uiso 0.138(7) 1 calc R U P G 2
H20I H 0.813942 0.211837 0.040514 0.101 Uiso 0.138(7) 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sc1 O1 102.11(9) . . ?
O2 Sc1 O19 101.16(8) . . ?
O1 Sc1 O19 92.85(7) . . ?
O2 Sc1 O11 97.54(8) . . ?
O1 Sc1 O11 155.36(8) . . ?
O19 Sc1 O11 97.80(7) . . ?
O2 Sc1 O17 168.20(8) . . ?
O1 Sc1 O17 88.59(7) . . ?
O19 Sc1 O17 73.01(7) . . ?
O11 Sc1 O17 73.55(7) . . ?
O2 Sc1 O12 85.72(8) . . ?
O1 Sc1 O12 87.87(8) . . ?
O19 Sc1 O12 172.75(8) . . ?
O11 Sc1 O12 78.87(7) . . ?
O17 Sc1 O12 99.80(7) . . ?
O2 Sc1 Sc3 135.12(6) . . ?
O1 Sc1 Sc3 120.29(6) . . ?
O19 Sc1 Sc3 91.33(5) . . ?
O11 Sc1 Sc3 37.73(5) . . ?
O17 Sc1 Sc3 37.14(5) . . ?
O12 Sc1 Sc3 82.09(5) . . ?
O2 Sc1 Sc2 133.84(6) . . ?
O1 Sc1 Sc2 96.46(5) . . ?
O19 Sc1 Sc2 35.50(5) . . ?
O11 Sc1 Sc2 80.10(5) . . ?
O17 Sc1 Sc2 38.22(5) . . ?
O12 Sc1 Sc2 137.25(6) . . ?
Sc3 Sc1 Sc2 59.046(15) . . ?
O2 Sc1 Na1 125.20(7) . . ?
O1 Sc1 Na1 36.80(5) . . ?
O19 Sc1 Na1 62.18(5) . . ?
O11 Sc1 Na1 134.42(5) . . ?
O17 Sc1 Na1 61.74(5) . . ?
O12 Sc1 Na1 115.66(6) . . ?
Sc3 Sc1 Na1 98.83(2) . . ?
Sc2 Sc1 Na1 59.72(2) . . ?
O7 Sc2 O6 103.41(8) . . ?
O7 Sc2 O19 99.92(8) . . ?
O6 Sc2 O19 94.75(8) . . ?
O7 Sc2 O10 147.47(8) . . ?
O6 Sc2 O10 99.35(8) . . ?
O19 Sc2 O10 101.04(7) . . ?
O7 Sc2 O17 87.72(7) . . ?
O6 Sc2 O17 165.95(8) . . ?
O19 Sc2 O17 74.62(7) . . ?
O10 Sc2 O17 74.29(7) . . ?
O7 Sc2 N1 78.61(9) . . ?
O6 Sc2 N1 80.58(10) . . ?
O19 Sc2 N1 174.56(10) . . ?
O10 Sc2 N1 82.57(9) . . ?
O17 Sc2 N1 110.43(10) . . ?
O7 Sc2 Sc3 117.03(6) . . ?
O6 Sc2 Sc3 137.27(6) . . ?
O19 Sc2 Sc3 91.52(5) . . ?
O10 Sc2 Sc3 38.12(5) . . ?
O17 Sc2 Sc3 36.70(5) . . ?
N1 Sc2 Sc3 93.81(8) . . ?
O7 Sc2 Sc1 100.67(6) . . ?
O6 Sc2 Sc1 128.18(6) . . ?
O19 Sc2 Sc1 35.79(5) . . ?
O10 Sc2 Sc1 82.66(5) . . ?
O17 Sc2 Sc1 39.56(5) . . ?
N1 Sc2 Sc1 149.52(9) . . ?
Sc3 Sc2 Sc1 58.962(15) . . ?
O7 Sc2 Na1 39.08(6) . . ?
O6 Sc2 Na1 120.06(6) . . ?
O19 Sc2 Na1 64.36(5) . . ?
O10 Sc2 Na1 138.05(5) . . ?
O17 Sc2 Na1 64.04(5) . . ?
N1 Sc2 Na1 115.56(7) . . ?
Sc3 Sc2 Na1 100.69(2) . . ?
Sc1 Sc2 Na1 62.49(2) . . ?
O9 Sc3 O17 114.24(8) . . ?
O9 Sc3 O18 88.74(8) . . ?
O17 Sc3 O18 84.16(8) . . ?
O9 Sc3 O11 162.53(7) . . ?
O17 Sc3 O11 78.21(7) . . ?
O18 Sc3 O11 105.27(7) . . ?
O9 Sc3 O10 88.02(8) . . ?
O17 Sc3 O10 76.43(7) . . ?
O18 Sc3 O10 156.95(7) . . ?
O11 Sc3 O10 83.01(7) . . ?
O9 Sc3 N2 82.68(8) . . ?
O17 Sc3 N2 161.61(9) . . ?
O18 Sc3 N2 104.21(9) . . ?
O11 Sc3 N2 83.75(8) . . ?
O10 Sc3 N2 97.99(9) . . ?
O9 Sc3 Sc1 155.33(6) . . ?
O17 Sc3 Sc1 41.10(5) . . ?
O18 Sc3 Sc1 88.51(6) . . ?
O11 Sc3 Sc1 38.54(5) . . ?
O10 Sc3 Sc1 85.01(5) . . ?
N2 Sc3 Sc1 121.70(7) . . ?
O9 Sc3 Sc2 98.95(6) . . ?
O17 Sc3 Sc2 39.20(5) . . ?
O18 Sc3 Sc2 120.70(6) . . ?
O11 Sc3 Sc2 83.04(5) . . ?
O10 Sc3 Sc2 37.77(5) . . ?
N2 Sc3 Sc2 135.05(7) . . ?
Sc1 Sc3 Sc2 61.991(15) . . ?
O15 Sc4 O8 92.03(10) . . ?
O15 Sc4 O14 92.57(9) . . ?
O8 Sc4 O14 96.78(8) . . ?
O15 Sc4 O18 159.59(9) . . ?
O8 Sc4 O18 84.73(8) . . ?
O14 Sc4 O18 107.82(8) . . ?
O15 Sc4 O16 79.51(8) . . ?
O8 Sc4 O16 103.44(8) . . ?
O14 Sc4 O16 158.46(8) . . ?
O18 Sc4 O16 81.66(7) . . ?
O15 Sc4 N3 99.13(11) . . ?
O8 Sc4 N3 168.59(9) . . ?
O14 Sc4 N3 80.45(9) . . ?
O18 Sc4 N3 85.59(9) . . ?
O16 Sc4 N3 81.09(8) . . ?
Sc3 O17 Sc2 104.10(8) . . ?
Sc3 O17 Sc1 101.76(8) . . ?
Sc2 O17 Sc1 102.22(8) . . ?
Sc3 O17 H17 112(2) . . ?
Sc2 O17 H17 124(3) . . ?
Sc1 O17 H17 110(2) . . ?
Sc3 O18 Sc4 131.21(9) . . ?
Sc3 O18 H18 115(3) . . ?
Sc4 O18 H18 111(3) . . ?
N4 Na1 O7 87.03(9) . . ?
N4 Na1 O1 143.97(10) . . ?
O7 Na1 O1 120.58(8) . . ?
N4 Na1 C78 117.80(11) . . ?
O7 Na1 C78 86.83(9) . . ?
O1 Na1 C78 88.54(9) . . ?
N4 Na1 C83 113.11(11) . . ?
O7 Na1 C83 115.75(9) . . ?
O1 Na1 C83 77.39(9) . . ?
C78 Na1 C83 29.15(9) . . ?
N4 Na1 C79 93.88(10) . . ?
O7 Na1 C79 70.62(8) . . ?
O1 Na1 C79 115.95(9) . . ?
C78 Na1 C79 27.63(8) . . ?
C83 Na1 C79 48.80(8) . . ?
N4 Na1 C1 125.24(10) . . ?
O7 Na1 C1 144.96(8) . . ?
O1 Na1 C1 24.50(7) . . ?
C78 Na1 C1 88.65(9) . . ?
C83 Na1 C1 67.43(9) . . ?
C79 Na1 C1 114.90(9) . . ?
N4 Na1 Sc2 110.87(8) . . ?
O7 Na1 Sc2 32.91(5) . . ?
O1 Na1 Sc2 88.99(6) . . ?
C78 Na1 Sc2 95.12(7) . . ?
C83 Na1 Sc2 121.21(7) . . ?
C79 Na1 Sc2 91.87(6) . . ?
C1 Na1 Sc2 113.38(6) . . ?
N4 Na1 Sc1 148.72(9) . . ?
O7 Na1 Sc1 89.97(6) . . ?
O1 Na1 Sc1 31.26(5) . . ?
C78 Na1 Sc1 93.07(7) . . ?
C83 Na1 Sc1 96.18(7) . . ?
C79 Na1 Sc1 114.39(7) . . ?
C1 Na1 Sc1 55.60(6) . . ?
Sc2 Na1 Sc1 57.78(2) . . ?
C1 O1 Sc1 137.15(17) . . ?
C1 O1 Na1 110.14(16) . . ?
Sc1 O1 Na1 111.94(8) . . ?
C12 O2 Sc1 154.4(2) . . ?
C23 O3 H3 117(3) . . ?
C34 O4 H4 112(3) . . ?
C45 O5 H5 116(3) . . ?
C56 O6 Sc2 140.13(19) . . ?
C67 O7 Sc2 132.16(17) . . ?
C67 O7 Na1 119.68(16) . . ?
Sc2 O7 Na1 108.00(8) . . ?
C78 O8 Sc4 130.78(17) . . ?
C89 O9 Sc3 134.52(17) . . ?
C100 O10 Sc2 131.15(16) . . ?
C100 O10 Sc3 124.45(16) . . ?
Sc2 O10 Sc3 104.11(8) . . ?
C111 O11 Sc3 127.48(16) . . ?
C111 O11 Sc1 128.64(16) . . ?
Sc3 O11 Sc1 103.73(8) . . ?
C122 O12 Sc1 129.13(18) . . ?
C122 O12 H12 107(3) . . ?
Sc1 O12 H12 120(3) . . ?
C133 O13 H13 108(3) . . ?
C144 O14 Sc4 135.76(19) . . ?
C155 O15 Sc4 161.1(2) . . ?
C166 O16 Sc4 122.66(16) . . ?
C166 O16 H16 107(3) . . ?
Sc4 O16 H16 117(3) . . ?
C177 O19 Sc2 118.86(16) . . ?
C177 O19 Sc1 132.43(16) . . ?
Sc2 O19 Sc1 108.71(8) . . ?
O1 C1 C6 121.2(3) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 119.8(3) . . ?
O1 C1 Na1 45.37(12) . . ?
C6 C1 Na1 125.5(2) . . ?
C2 C1 Na1 97.86(18) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C88 119.9(3) . . ?
C1 C2 C88 120.5(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 122.3(3) . . ?
C3 C4 C7 120.4(3) . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C11 123.0(3) . . ?
C5 C6 C11 118.3(3) . . ?
C10 C7 C8 110.3(4) . . ?
C10 C7 C4 112.3(3) . . ?
C8 C7 C4 109.0(3) . . ?
C10 C7 C9 109.3(5) . . ?
C8 C7 C9 107.5(4) . . ?
C4 C7 C9 108.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 115.9(3) . . ?
C6 C11 H11A 108.3 . . ?
C13 C11 H11A 108.3 . . ?
C6 C11 H11B 108.3 . . ?
C13 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
O2 C12 C17 120.4(3) . . ?
O2 C12 C13 120.5(3) . . ?
C17 C12 C13 119.0(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C11 121.2(3) . . ?
C12 C13 C11 120.0(3) . . ?
C15 C14 C13 123.0(3) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C18 122.3(3) . . ?
C14 C15 C18 120.8(3) . . ?
C15 C16 C17 122.7(3) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C16 C17 C12 119.4(3) . . ?
C16 C17 C22 119.2(3) . . ?
C12 C17 C22 121.3(3) . . ?
C19 C18 C20 110.8(4) . . ?
C19 C18 C21 107.4(4) . . ?
C20 C18 C21 107.7(4) . . ?
C19 C18 C15 108.7(4) . . ?
C20 C18 C15 109.6(4) . . ?
C21 C18 C15 112.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 112.5(3) . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 120.7(3) . . ?
O3 C23 C28 117.7(3) . . ?
C24 C23 C28 121.6(3) . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 C22 120.7(3) . . ?
C25 C24 C22 121.2(3) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 C29 120.4(3) . . ?
C25 C26 C29 122.4(4) . . ?
C28 C27 C26 123.5(4) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C23 117.6(3) . . ?
C27 C28 C33 121.8(3) . . ?
C23 C28 C33 120.6(3) . . ?
C31 C29 C26 107.8(4) . . ?
C31 C29 C30 108.1(5) . . ?
C26 C29 C30 112.0(4) . . ?
C31 C29 C32 111.8(4) . . ?
C26 C29 C32 109.3(4) . . ?
C30 C29 C32 107.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.4(3) . . ?
C35 C33 H33A 108.9 . . ?
C28 C33 H33A 108.9 . . ?
C35 C33 H33B 108.9 . . ?
C28 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 117.7(3) . . ?
O4 C34 C35 120.8(3) . . ?
C39 C34 C35 121.4(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C33 120.3(3) . . ?
C34 C35 C33 121.7(3) . . ?
C37 C36 C35 123.2(3) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 116.7(3) . . ?
C36 C37 C40 123.2(3) . . ?
C38 C37 C40 120.1(3) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C34 C39 C38 118.1(3) . . ?
C34 C39 C44 119.0(3) . . ?
C38 C39 C44 122.8(3) . . ?
C42 C40 C41 113.9(5) . . ?
C42 C40 C37 111.5(4) . . ?
C41 C40 C37 111.7(4) . . ?
C42 C40 C43 106.6(5) . . ?
C41 C40 C43 105.9(5) . . ?
C37 C40 C43 106.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 115.9(3) . . ?
C46 C44 H44A 108.3 . . ?
C39 C44 H44A 108.3 . . ?
C46 C44 H44B 108.3 . . ?
C39 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
O5 C45 C46 117.5(3) . . ?
O5 C45 C50 121.2(3) . . ?
C46 C45 C50 121.3(3) . . ?
C45 C46 C47 118.0(3) . . ?
C45 C46 C44 120.8(3) . . ?
C47 C46 C44 121.3(3) . . ?
C48 C47 C46 123.1(3) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C47 C48 C49 116.8(3) . . ?
C47 C48 C51 120.9(3) . . ?
C49 C48 C51 122.2(3) . . ?
C48 C49 C50 122.6(3) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C49 118.2(3) . . ?
C45 C50 C55 121.1(3) . . ?
C49 C50 C55 120.7(3) . . ?
C54 C51 C53 109.1(4) . . ?
C54 C51 C52 107.4(4) . . ?
C53 C51 C52 109.6(4) . . ?
C54 C51 C48 112.1(3) . . ?
C53 C51 C48 108.2(3) . . ?
C52 C51 C48 110.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 111.8(3) . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C57 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C61 120.8(3) . . ?
O6 C56 C57 120.2(3) . . ?
C61 C56 C57 119.0(3) . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 C55 117.7(3) . . ?
C56 C57 C55 122.6(3) . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C58 116.3(3) . . ?
C60 C59 C62 120.5(3) . . ?
C58 C59 C62 123.2(3) . . ?
C59 C60 C61 123.3(3) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
C60 C61 C56 119.3(3) . . ?
C60 C61 C66 118.4(3) . . ?
C56 C61 C66 122.3(3) . . ?
C63 C62 C64 109.4(3) . . ?
C63 C62 C65 107.8(3) . . ?
C64 C62 C65 109.6(3) . . ?
C63 C62 C59 112.1(3) . . ?
C64 C62 C59 108.8(3) . . ?
C65 C62 C59 109.0(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C61 113.0(2) . . ?
C68 C66 H66A 109.0 . . ?
C61 C66 H66A 109.0 . . ?
C68 C66 H66B 109.0 . . ?
C61 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
O7 C67 C68 120.9(3) . . ?
O7 C67 C72 119.9(3) . . ?
C68 C67 C72 119.2(3) . . ?
C67 C68 C69 119.3(3) . . ?
C67 C68 C66 120.8(3) . . ?
C69 C68 C66 119.8(3) . . ?
C70 C69 C68 122.9(3) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 116.8(3) . . ?
C69 C70 C73 122.6(3) . . ?
C71 C70 C73 120.6(3) . . ?
C72 C71 C70 122.3(3) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C71 C72 C67 119.5(3) . . ?
C71 C72 C77 120.5(3) . . ?
C67 C72 C77 120.0(3) . . ?
C76 C73 C75 113.9(5) . . ?
C76 C73 C70 108.3(3) . . ?
C75 C73 C70 110.4(3) . . ?
C76 C73 C74 107.0(5) . . ?
C75 C73 C74 105.9(4) . . ?
C70 C73 C74 111.2(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 110.6(2) . . ?
C72 C77 H77A 109.5 . . ?
C79 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C79 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
O8 C78 C79 120.7(2) . . ?
O8 C78 C83 120.0(2) . . ?
C79 C78 C83 119.3(3) . . ?
O8 C78 Na1 101.98(17) . . ?
C79 C78 Na1 87.17(18) . . ?
C83 C78 Na1 78.58(18) . . ?
C80 C79 C78 118.8(3) . . ?
C80 C79 C77 120.0(3) . . ?
C78 C79 C77 121.1(3) . . ?
C80 C79 Na1 93.3(2) . . ?
C78 C79 Na1 65.20(17) . . ?
C77 C79 Na1 109.02(18) . . ?
C81 C80 C79 123.1(3) . . ?
C81 C80 H80 118.5 . . ?
C79 C80 H80 118.5 . . ?
C80 C81 C82 116.5(3) . . ?
C80 C81 C84 122.9(3) . . ?
C82 C81 C84 120.6(3) . . ?
C83 C82 C81 122.3(3) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C82 C83 C78 119.8(3) . . ?
C82 C83 C88 119.7(3) . . ?
C78 C83 C88 120.4(3) . . ?
C82 C83 Na1 94.0(2) . . ?
C78 C83 Na1 72.27(17) . . ?
C88 C83 Na1 104.73(19) . . ?
C86 C84 C85 111.0(4) . . ?
C86 C84 C81 108.3(3) . . ?
C85 C84 C81 112.1(3) . . ?
C86 C84 C87 109.6(4) . . ?
C85 C84 C87 106.0(4) . . ?
C81 C84 C87 109.7(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 115.9(3) . . ?
C2 C88 H88A 108.3 . . ?
C83 C88 H88A 108.3 . . ?
C2 C88 H88B 108.3 . . ?
C83 C88 H88B 108.3 . . ?
H88A C88 H88B 107.4 . . ?
O9 C89 C90 120.0(3) . . ?
O9 C89 C94 120.5(3) . . ?
C90 C89 C94 119.5(3) . . ?
C89 C90 C91 119.4(3) . . ?
C89 C90 C176 119.8(3) . . ?
C91 C90 C176 120.7(3) . . ?
C92 C91 C90 122.6(3) . . ?
C92 C91 H91 118.7 . . ?
C90 C91 H91 118.7 . . ?
C93 C92 C91 116.5(3) . . ?
C93 C92 C95 121.8(3) . . ?
C91 C92 C95 121.7(3) . . ?
C92 C93 C94 123.1(3) . . ?
C92 C93 H93 118.5 . . ?
C94 C93 H93 118.5 . . ?
C93 C94 C89 118.8(3) . . ?
C93 C94 C99 121.4(3) . . ?
C89 C94 C99 119.8(3) . . ?
C97X C95 C98X 121.5(10) . . ?
C96 C95 C98 115.1(7) . . ?
C97X C95 C92 115.7(6) . . ?
C96 C95 C92 110.2(4) . . ?
C98X C95 C92 106.9(8) . . ?
C98 C95 C92 114.7(6) . . ?
C97X C95 C96X 105.9(7) . . ?
C98X C95 C96X 100.3(10) . . ?
C92 C95 C96X 104.1(5) . . ?
C96 C95 C97 104.1(5) . . ?
C98 C95 C97 104.3(7) . . ?
C92 C95 C97 107.4(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C96X H96D 109.5 . . ?
C95 C96X H96E 109.5 . . ?
H96D C96X H96E 109.5 . . ?
C95 C96X H96F 109.5 . . ?
H96D C96X H96F 109.5 . . ?
H96E C96X H96F 109.5 . . ?
C95 C97X H97D 109.5 . . ?
C95 C97X H97E 109.5 . . ?
H97D C97X H97E 109.5 . . ?
C95 C97X H97F 109.5 . . ?
H97D C97X H97F 109.5 . . ?
H97E C97X H97F 109.5 . . ?
C95 C98X H98D 109.5 . . ?
C95 C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C95 C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?
C94 C99 C101 113.0(2) . . ?
C94 C99 H99A 109.0 . . ?
C101 C99 H99A 109.0 . . ?
C94 C99 H99B 109.0 . . ?
C101 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
O10 C100 C101 120.5(2) . . ?
O10 C100 C105 119.2(2) . . ?
C101 C100 C105 120.3(2) . . ?
C100 C101 C102 118.8(3) . . ?
C100 C101 C99 122.1(2) . . ?
C102 C101 C99 119.1(3) . . ?
C103 C102 C101 122.6(3) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C102 C103 C104 117.2(3) . . ?
C102 C103 C106 122.2(3) . . ?
C104 C103 C106 120.6(3) . . ?
C103 C104 C105 122.7(3) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C100 C105 C104 118.4(3) . . ?
C100 C105 C110 122.0(2) . . ?
C104 C105 C110 119.6(3) . . ?
C10Y C106 C103 111.9(7) . . ?
C109 C106 C103 108.8(3) . . ?
C109 C106 C107 110.2(4) . . ?
C103 C106 C107 111.8(3) . . ?
C109 C106 C108 111.6(4) . . ?
C103 C106 C108 107.6(3) . . ?
C107 C106 C108 106.7(3) . . ?
C10Y C106 C10X 109.9(9) . . ?
C103 C106 C10X 109.3(6) . . ?
C10Y C106 C10Z 110.3(9) . . ?
C103 C106 C10Z 113.6(5) . . ?
C10X C106 C10Z 101.2(9) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C106 C10X H10M 109.5 . . ?
C106 C10X H10N 109.5 . . ?
H10M C10X H10N 109.5 . . ?
C106 C10X H10O 109.5 . . ?
H10M C10X H10O 109.5 . . ?
H10N C10X H10O 109.5 . . ?
C106 C10Y H10P 109.5 . . ?
C106 C10Y H10Q 109.5 . . ?
H10P C10Y H10Q 109.5 . . ?
C106 C10Y H10R 109.5 . . ?
H10P C10Y H10R 109.5 . . ?
H10Q C10Y H10R 109.5 . . ?
C106 C10Z H10S 109.5 . . ?
C106 C10Z H10T 109.5 . . ?
H10S C10Z H10T 109.5 . . ?
C106 C10Z H10U 109.5 . . ?
H10S C10Z H10U 109.5 . . ?
H10T C10Z H10U 109.5 . . ?
C112 C110 C105 111.2(2) . . ?
C112 C110 H11C 109.4 . . ?
C105 C110 H11C 109.4 . . ?
C112 C110 H11D 109.4 . . ?
C105 C110 H11D 109.4 . . ?
H11C C110 H11D 108.0 . . ?
O11 C111 C112 120.6(2) . . ?
O11 C111 C116 119.2(2) . . ?
C112 C111 C116 120.1(2) . . ?
C113 C112 C111 118.6(3) . . ?
C113 C112 C110 119.1(3) . . ?
C111 C112 C110 122.2(2) . . ?
C114 C113 C112 123.0(3) . . ?
C114 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
C113 C114 C115 117.1(3) . . ?
C113 C114 C117 120.1(3) . . ?
C115 C114 C117 122.7(3) . . ?
C114 C115 C116 122.0(3) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 H115 119.0 . . ?
C111 C116 C115 119.1(3) . . ?
C111 C116 C121 120.4(2) . . ?
C115 C116 C121 120.5(3) . . ?
C120 C117 C119 107.7(3) . . ?
C120 C117 C114 111.8(3) . . ?
C119 C117 C114 110.9(3) . . ?
C120 C117 C118 109.8(4) . . ?
C119 C117 C118 108.5(3) . . ?
C114 C117 C118 108.2(3) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 C123 114.8(2) . . ?
C116 C121 H12G 108.6 . . ?
C123 C121 H12G 108.6 . . ?
C116 C121 H12H 108.6 . . ?
C123 C121 H12H 108.6 . . ?
H12G C121 H12H 107.5 . . ?
C127 C122 C123 121.0(3) . . ?
C127 C122 O12 119.5(3) . . ?
C123 C122 O12 119.4(3) . . ?
C124 C123 C122 118.0(3) . . ?
C124 C123 C121 119.3(3) . . ?
C122 C123 C121 122.5(2) . . ?
C125 C124 C123 122.6(3) . . ?
C125 C124 H124 118.7 . . ?
C123 C124 H124 118.7 . . ?
C126 C125 C124 117.2(3) . . ?
C126 C125 C128 119.2(3) . . ?
C124 C125 C128 123.5(3) . . ?
C125 C126 C127 122.4(3) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C126 C127 C122 118.3(3) . . ?
C126 C127 C132 118.9(3) . . ?
C122 C127 C132 122.5(3) . . ?
C130 C128 C129 111.3(4) . . ?
C13X C128 C125 115.4(8) . . ?
C130 C128 C125 110.6(4) . . ?
C129 C128 C125 111.8(3) . . ?
C130 C128 C131 110.9(4) . . ?
C129 C128 C131 105.6(3) . . ?
C125 C128 C131 106.4(3) . . ?
C13X C128 C13Y 112.8(11) . . ?
C125 C128 C13Y 112.7(8) . . ?
C13X C128 C29X 110.6(10) . . ?
C125 C128 C29X 106.5(7) . . ?
C13Y C128 C29X 97.1(12) . . ?
C128 C129 H12D 109.5 . . ?
C128 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C128 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C128 C29X H29A 109.5 . . ?
C128 C29X H29B 109.5 . . ?
H29A C29X H29B 109.5 . . ?
C128 C29X H29C 109.5 . . ?
H29A C29X H29C 109.5 . . ?
H29B C29X H29C 109.5 . . ?
C128 C13X H13G 109.5 . . ?
C128 C13X H13H 109.5 . . ?
H13G C13X H13H 109.5 . . ?
C128 C13X H13I 109.5 . . ?
H13G C13X H13I 109.5 . . ?
H13H C13X H13I 109.5 . . ?
C128 C13Y H13J 109.5 . . ?
C128 C13Y H13K 109.5 . . ?
H13J C13Y H13K 109.5 . . ?
C128 C13Y H13L 109.5 . . ?
H13J C13Y H13L 109.5 . . ?
H13K C13Y H13L 109.5 . . ?
C127 C132 C134 109.8(3) . . ?
C127 C132 H13M 109.7 . . ?
C134 C132 H13M 109.7 . . ?
C127 C132 H13N 109.7 . . ?
C134 C132 H13N 109.7 . . ?
H13M C132 H13N 108.2 . . ?
O13 C133 C138 119.6(3) . . ?
O13 C133 C134 118.6(3) . . ?
C138 C133 C134 121.8(3) . . ?
C135 C134 C133 117.2(3) . . ?
C135 C134 C132 121.7(3) . . ?
C133 C134 C132 120.8(3) . . ?
C136 C135 C134 122.9(3) . . ?
C136 C135 H135 118.6 . . ?
C134 C135 H135 118.6 . . ?
C137 C136 C135 117.4(3) . . ?
C137 C136 C139 123.1(4) . . ?
C135 C136 C139 119.5(4) . . ?
C136 C137 C138 122.4(3) . . ?
C136 C137 H137 118.8 . . ?
C138 C137 H137 118.8 . . ?
C133 C138 C137 118.2(3) . . ?
C133 C138 C143 120.7(3) . . ?
C137 C138 C143 121.1(3) . . ?
C142 C139 C141 109.6(4) . . ?
C142 C139 C136 112.1(4) . . ?
C141 C139 C136 109.6(3) . . ?
C142 C139 C140 108.3(4) . . ?
C141 C139 C140 109.2(4) . . ?
C136 C139 C140 108.1(3) . . ?
C139 C140 H14C 109.5 . . ?
C139 C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
C139 C141 H14G 109.5 . . ?
H14F C141 H14G 109.5 . . ?
C139 C141 H14H 109.5 . . ?
H14F C141 H14H 109.5 . . ?
H14G C141 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
C139 C142 H14J 109.5 . . ?
H14I C142 H14J 109.5 . . ?
C139 C142 H14K 109.5 . . ?
H14I C142 H14K 109.5 . . ?
H14J C142 H14K 109.5 . . ?
C145 C143 C138 112.5(3) . . ?
C145 C143 H14L 109.1 . . ?
C138 C143 H14L 109.1 . . ?
C145 C143 H14M 109.1 . . ?
C138 C143 H14M 109.1 . . ?
H14L C143 H14M 107.8 . . ?
O14 C144 C149 122.5(3) . . ?
O14 C144 C145 119.4(3) . . ?
C149 C144 C145 118.1(3) . . ?
C146 C145 C144 120.0(3) . . ?
C146 C145 C143 118.8(3) . . ?
C144 C145 C143 121.0(3) . . ?
C147 C146 C145 122.9(3) . . ?
C147 C146 H146 118.6 . . ?
C145 C146 H146 118.6 . . ?
C148 C147 C146 116.2(3) . . ?
C148 C147 C15W 118.6(8) . . ?
C146 C147 C15W 122.6(8) . . ?
C148 C147 C150 121.2(5) . . ?
C146 C147 C150 122.3(5) . . ?
C147 C148 C149 123.8(3) . . ?
C147 C148 H148 118.1 . . ?
C149 C148 H148 118.1 . . ?
C148 C149 C144 118.9(3) . . ?
C148 C149 C154 116.5(3) . . ?
C144 C149 C154 124.6(3) . . ?
C152 C150 C151 108.0(10) . . ?
C152 C150 C153 109.5(10) . . ?
C151 C150 C153 105.4(10) . . ?
C152 C150 C147 108.0(9) . . ?
C151 C150 C147 113.0(10) . . ?
C153 C150 C147 112.8(7) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C15Y C15W C15X 116.1(17) . . ?
C15Y C15W C15Z 108.1(15) . . ?
C15X C15W C15Z 105.9(18) . . ?
C15Y C15W C147 117.1(15) . . ?
C15X C15W C147 101.2(17) . . ?
C15Z C15W C147 107.7(12) . . ?
C15W C15X H15J 109.5 . . ?
C15W C15X H15K 109.5 . . ?
H15J C15X H15K 109.5 . . ?
C15W C15X H15L 109.5 . . ?
H15J C15X H15L 109.5 . . ?
H15K C15X H15L 109.5 . . ?
C15W C15Y H15M 109.5 . . ?
C15W C15Y H15N 109.5 . . ?
H15M C15Y H15N 109.5 . . ?
C15W C15Y H15O 109.5 . . ?
H15M C15Y H15O 109.5 . . ?
H15N C15Y H15O 109.5 . . ?
C15W C15Z H15P 109.5 . . ?
C15W C15Z H15Q 109.5 . . ?
H15P C15Z H15Q 109.5 . . ?
C15W C15Z H15R 109.5 . . ?
H15P C15Z H15R 109.5 . . ?
H15Q C15Z H15R 109.5 . . ?
C156 C154 C149 111.4(3) . . ?
C156 C154 H15S 109.4 . . ?
C149 C154 H15S 109.4 . . ?
C156 C154 H15T 109.4 . . ?
C149 C154 H15T 109.4 . . ?
H15S C154 H15T 108.0 . . ?
O15 C155 C160 119.1(3) . . ?
O15 C155 C156 119.1(3) . . ?
C160 C155 C156 121.8(3) . . ?
C157 C156 C155 117.4(3) . . ?
C157 C156 C154 123.9(3) . . ?
C155 C156 C154 118.5(3) . . ?
C158 C157 C156 122.5(3) . . ?
C158 C157 H157 118.7 . . ?
C156 C157 H157 118.7 . . ?
C157 C158 C159 117.8(3) . . ?
C157 C158 C161 120.6(5) . . ?
C159 C158 C161 119.8(5) . . ?
C157 C158 C16W 118.2(5) . . ?
C159 C158 C16W 122.1(5) . . ?
C160 C159 C158 121.4(4) . . ?
C160 C159 H159 119.3 . . ?
C158 C159 H159 119.3 . . ?
C155 C160 C159 118.6(3) . . ?
C155 C160 C165 118.0(3) . . ?
C159 C160 C165 123.4(3) . . ?
C163 C161 C162 111.0(8) . . ?
C163 C161 C164 108.6(9) . . ?
C162 C161 C164 109.1(10) . . ?
C163 C161 C158 114.8(8) . . ?
C162 C161 C158 101.3(7) . . ?
C164 C161 C158 111.8(6) . . ?
C161 C162 H16U 109.5 . . ?
C161 C162 H16V 109.5 . . ?
H16U C162 H16V 109.5 . . ?
C161 C162 H16W 109.5 . . ?
H16U C162 H16W 109.5 . . ?
H16V C162 H16W 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C16Y C16W C16X 109.2(10) . . ?
C16Y C16W C16Z 108.7(9) . . ?
C16X C16W C16Z 106.6(11) . . ?
C16Y C16W C158 100.7(9) . . ?
C16X C16W C158 115.8(8) . . ?
C16Z C16W C158 115.5(7) . . ?
C16W C16X H16J 109.5 . . ?
C16W C16X H16K 109.5 . . ?
H16J C16X H16K 109.5 . . ?
C16W C16X H16L 109.5 . . ?
H16J C16X H16L 109.5 . . ?
H16K C16X H16L 109.5 . . ?
C16W C16Y H16M 109.5 . . ?
C16W C16Y H16N 109.5 . . ?
H16M C16Y H16N 109.5 . . ?
C16W C16Y H16O 109.5 . . ?
H16M C16Y H16O 109.5 . . ?
H16N C16Y H16O 109.5 . . ?
C16W C16Z H16P 109.5 . . ?
C16W C16Z H16Q 109.5 . . ?
H16P C16Z H16Q 109.5 . . ?
C16W C16Z H16R 109.5 . . ?
H16P C16Z H16R 109.5 . . ?
H16Q C16Z H16R 109.5 . . ?
C167 C165 C160 114.5(3) . . ?
C167 C165 H16S 108.6 . . ?
C160 C165 H16S 108.6 . . ?
C167 C165 H16T 108.6 . . ?
C160 C165 H16T 108.6 . . ?
H16S C165 H16T 107.6 . . ?
O16 C166 C167 119.9(3) . . ?
O16 C166 C171 119.4(2) . . ?
C167 C166 C171 120.7(3) . . ?
C168 C167 C166 118.1(3) . . ?
C168 C167 C165 118.4(3) . . ?
C166 C167 C165 123.4(3) . . ?
C169 C168 C167 123.1(3) . . ?
C169 C168 H168 118.5 . . ?
C167 C168 H168 118.5 . . ?
C168 C169 C170 116.8(3) . . ?
C168 C169 C172 123.9(3) . . ?
C170 C169 C172 119.2(3) . . ?
C171 C170 C169 122.7(3) . . ?
C171 C170 H170 118.6 . . ?
C169 C170 H170 118.6 . . ?
C170 C171 C166 118.5(3) . . ?
C170 C171 C176 119.4(3) . . ?
C166 C171 C176 122.0(3) . . ?
C175 C172 C169 110.2(3) . . ?
C175 C172 C173 108.9(3) . . ?
C169 C172 C173 111.4(3) . . ?
C175 C172 C174 110.4(4) . . ?
C169 C172 C174 108.0(3) . . ?
C173 C172 C174 108.0(3) . . ?
C172 C173 H17A 109.5 . . ?
C172 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
C172 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C172 C174 H17O 109.5 . . ?
C172 C174 H17P 109.5 . . ?
H17O C174 H17P 109.5 . . ?
C172 C174 H17Q 109.5 . . ?
H17O C174 H17Q 109.5 . . ?
H17P C174 H17Q 109.5 . . ?
C172 C175 H17D 109.5 . . ?
C172 C175 H17E 109.5 . . ?
H17D C175 H17E 109.5 . . ?
C172 C175 H17F 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
C90 C176 C171 111.1(2) . . ?
C90 C176 H17G 109.4 . . ?
C171 C176 H17G 109.4 . . ?
C90 C176 H17H 109.4 . . ?
C171 C176 H17H 109.4 . . ?
H17G C176 H17H 108.0 . . ?
O19 C177 C178 113.2(2) . . ?
O19 C177 C179 109.7(2) . . ?
C178 C177 C179 112.4(3) . . ?
O19 C177 H177 107.0 . . ?
C178 C177 H177 107.0 . . ?
C179 C177 H177 107.0 . . ?
C177 C178 H17I 109.5 . . ?
C177 C178 H17J 109.5 . . ?
H17I C178 H17J 109.5 . . ?
C177 C178 H17K 109.5 . . ?
H17I C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C177 C179 H17L 109.5 . . ?
C177 C179 H17M 109.5 . . ?
H17L C179 H17M 109.5 . . ?
C177 C179 H17N 109.5 . . ?
H17L C179 H17N 109.5 . . ?
H17M C179 H17N 109.5 . . ?
C180 N1 Sc2 150.5(3) . . ?
N1 C180 C181 179.3(5) . . ?
C180 C181 H18A 109.5 . . ?
C180 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C180 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C182 N2 Sc3 144.3(3) . . ?
N2 C182 C183 178.6(5) . . ?
C182 C183 H18D 109.5 . . ?
C182 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C184 N3 Sc4 169.4(3) . . ?
N3 C184 C185 176.1(6) . . ?
C184 C185 H18G 109.5 . . ?
C184 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C184 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C186 N4 Na1 156.2(3) . . ?
N4 C186 C187 179.4(4) . . ?
C186 C187 H18M 109.5 . . ?
C186 C187 H18N 109.5 . . ?
H18M C187 H18N 109.5 . . ?
C186 C187 H18O 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
N5 C188 C189 178.9(9) . . ?
C188 C189 H18J 109.5 . . ?
C188 C189 H18K 109.5 . . ?
H18J C189 H18K 109.5 . . ?
C188 C189 H18L 109.5 . . ?
H18J C189 H18L 109.5 . . ?
H18K C189 H18L 109.5 . . ?
N6 C190 C191 168.6(15) . . ?
C190 C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C190 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
N7 C192 C193 176.1(9) . . ?
C192 C193 H19G 109.5 . . ?
C192 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C192 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
N8 C194 C195 172.2(16) . . ?
C194 C195 H19J 109.5 . . ?
C194 C195 H19K 109.5 . . ?
H19J C195 H19K 109.5 . . ?
C194 C195 H19L 109.5 . . ?
H19J C195 H19L 109.5 . . ?
H19K C195 H19L 109.5 . . ?
N9 C196 C197 179.1(14) . . ?
C196 C197 H19M 109.5 . . ?
C196 C197 H19N 109.5 . . ?
H19M C197 H19N 109.5 . . ?
C196 C197 H19O 109.5 . . ?
H19M C197 H19O 109.5 . . ?
H19N C197 H19O 109.5 . . ?
N10 C198 C199 177.6(14) . . ?
C198 C199 H19P 109.5 . . ?
C198 C199 H19Q 109.5 . . ?
H19P C199 H19Q 109.5 . . ?
C198 C199 H19R 109.5 . . ?
H19P C199 H19R 109.5 . . ?
H19Q C199 H19R 109.5 . . ?
N10X C19X C19Y 175(2) . . ?
C19X C19Y H19S 109.5 . . ?
C19X C19Y H19T 109.5 . . ?
H19S C19Y H19T 109.5 . . ?
C19X C19Y H19U 109.5 . . ?
H19S C19Y H19U 109.5 . . ?
H19T C19Y H19U 109.5 . . ?
N11 C200 C201 177.9(5) . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
N12 C202 C203 175(4) . . ?
C202 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C202 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O2 1.941(2) . ?
Sc1 O1 2.029(2) . ?
Sc1 O19 2.1364(18) . ?
Sc1 O11 2.1537(19) . ?
Sc1 O17 2.255(2) . ?
Sc1 O12 2.340(2) . ?
Sc1 Sc3 3.3577(7) . ?
Sc1 Sc2 3.4598(7) . ?
Sc1 Na1 3.6272(13) . ?
Sc2 O7 2.018(2) . ?
Sc2 O6 2.020(2) . ?
Sc2 O19 2.1212(19) . ?
Sc2 O10 2.1226(19) . ?
Sc2 O17 2.1902(19) . ?
Sc2 N1 2.321(3) . ?
Sc2 Sc3 3.3607(7) . ?
Sc2 Na1 3.5317(13) . ?
Sc3 O9 2.0571(19) . ?
Sc3 O17 2.0708(19) . ?
Sc3 O18 2.111(2) . ?
Sc3 O11 2.1150(19) . ?
Sc3 O10 2.1391(19) . ?
Sc3 N2 2.236(2) . ?
Sc4 O15 1.916(2) . ?
Sc4 O8 2.026(2) . ?
Sc4 O14 2.075(2) . ?
Sc4 O18 2.171(2) . ?
Sc4 O16 2.296(2) . ?
Sc4 N3 2.324(3) . ?
O17 H17 0.831(18) . ?
O18 H18 0.822(18) . ?
Na1 N4 2.341(3) . ?
Na1 O7 2.341(2) . ?
Na1 O1 2.342(2) . ?
Na1 C78 2.747(3) . ?
Na1 C83 2.827(3) . ?
Na1 C79 3.022(3) . ?
Na1 C1 3.091(3) . ?
O1 C1 1.365(3) . ?
O2 C12 1.338(3) . ?
O3 C23 1.376(4) . ?
O3 H3 0.90(5) . ?
O4 C34 1.386(4) . ?
O4 H4 0.92(5) . ?
O5 C45 1.378(4) . ?
O5 H5 0.828(19) . ?
O6 C56 1.366(3) . ?
O7 C67 1.361(3) . ?
O8 C78 1.366(3) . ?
O9 C89 1.362(3) . ?
O10 C100 1.377(3) . ?
O11 C111 1.372(3) . ?
O12 C122 1.401(3) . ?
O12 H12 0.87(4) . ?
O13 C133 1.380(3) . ?
O13 H13 0.89(4) . ?
O14 C144 1.365(3) . ?
O15 C155 1.314(4) . ?
O16 C166 1.390(4) . ?
O16 H16 0.829(18) . ?
O19 C177 1.442(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.395(4) . ?
C2 C88 1.496(5) . ?
C3 C4 1.393(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C7 1.531(4) . ?
C5 C6 1.409(4) . ?
C5 H5A 0.9500 . ?
C6 C11 1.508(5) . ?
C7 C10 1.491(7) . ?
C7 C8 1.521(6) . ?
C7 C9 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.511(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.401(4) . ?
C12 C13 1.409(5) . ?
C13 C14 1.393(4) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 C18 1.536(5) . ?
C16 C17 1.399(4) . ?
C16 H16A 0.9500 . ?
C17 C22 1.511(5) . ?
C18 C19 1.512(7) . ?
C18 C20 1.518(7) . ?
C18 C21 1.527(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.506(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.393(5) . ?
C23 C28 1.404(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.397(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 C29 1.532(5) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.509(5) . ?
C29 C31 1.524(8) . ?
C29 C30 1.535(7) . ?
C29 C32 1.555(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.509(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.388(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.395(5) . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(5) . ?
C37 C40 1.544(6) . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(5) . ?
C40 C42 1.456(7) . ?
C40 C41 1.503(7) . ?
C40 C43 1.598(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.497(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.384(5) . ?
C45 C50 1.401(5) . ?
C46 C47 1.403(5) . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(5) . ?
C48 C51 1.545(5) . ?
C49 C50 1.401(4) . ?
C49 H49 0.9500 . ?
C50 C55 1.505(5) . ?
C51 C54 1.510(7) . ?
C51 C53 1.521(6) . ?
C51 C52 1.526(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.522(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.401(4) . ?
C56 C57 1.402(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.396(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(4) . ?
C59 C62 1.540(4) . ?
C60 C61 1.394(4) . ?
C60 H60 0.9500 . ?
C61 C66 1.514(4) . ?
C62 C63 1.519(5) . ?
C62 C64 1.526(6) . ?
C62 C65 1.534(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.514(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.394(4) . ?
C67 C72 1.417(4) . ?
C68 C69 1.405(4) . ?
C69 C70 1.382(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.406(5) . ?
C70 C73 1.536(4) . ?
C71 C72 1.390(4) . ?
C71 H71 0.9500 . ?
C72 C77 1.507(4) . ?
C73 C76 1.488(7) . ?
C73 C75 1.501(7) . ?
C73 C74 1.547(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.511(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.403(4) . ?
C78 C83 1.405(4) . ?
C79 C80 1.397(4) . ?
C80 C81 1.393(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.400(5) . ?
C81 C84 1.540(5) . ?
C82 C83 1.387(4) . ?
C82 H82 0.9500 . ?
C83 C88 1.514(4) . ?
C84 C86 1.487(6) . ?
C84 C85 1.529(6) . ?
C84 C87 1.554(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.389(4) . ?
C89 C94 1.407(4) . ?
C90 C91 1.398(4) . ?
C90 C176 1.518(4) . ?
C91 C92 1.390(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.386(5) . ?
C92 C95 1.537(5) . ?
C93 C94 1.394(4) . ?
C93 H93 0.9500 . ?
C94 C99 1.499(5) . ?
C95 C97X 1.452(12) . ?
C95 C96 1.473(8) . ?
C95 C98X 1.491(11) . ?
C95 C98 1.492(9) . ?
C95 C96X 1.637(11) . ?
C95 C97 1.651(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C96X H96D 0.9800 . ?
C96X H96E 0.9800 . ?
C96X H96F 0.9800 . ?
C97X H97D 0.9800 . ?
C97X H97E 0.9800 . ?
C97X H97F 0.9800 . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
C99 C101 1.512(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.397(4) . ?
C100 C105 1.399(4) . ?
C101 C102 1.401(4) . ?
C102 C103 1.379(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(4) . ?
C103 C106 1.535(4) . ?
C104 C105 1.403(4) . ?
C104 H104 0.9500 . ?
C105 C110 1.518(4) . ?
C106 C10Y 1.480(12) . ?
C106 C109 1.498(6) . ?
C106 C107 1.538(6) . ?
C106 C108 1.543(5) . ?
C106 C10X 1.560(11) . ?
C106 C10Z 1.563(11) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C10X H10M 0.9800 . ?
C10X H10N 0.9800 . ?
C10X H10O 0.9800 . ?
C10Y H10P 0.9800 . ?
C10Y H10Q 0.9800 . ?
C10Y H10R 0.9800 . ?
C10Z H10S 0.9800 . ?
C10Z H10T 0.9800 . ?
C10Z H10U 0.9800 . ?
C110 C112 1.511(4) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.397(4) . ?
C111 C116 1.398(4) . ?
C112 C113 1.395(4) . ?
C113 C114 1.385(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(5) . ?
C114 C117 1.534(4) . ?
C115 C116 1.402(4) . ?
C115 H115 0.9500 . ?
C116 C121 1.510(4) . ?
C117 C120 1.524(5) . ?
C117 C119 1.526(6) . ?
C117 C118 1.534(6) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C123 1.511(4) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C122 C127 1.397(4) . ?
C122 C123 1.399(4) . ?
C123 C124 1.398(4) . ?
C124 C125 1.392(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(5) . ?
C125 C128 1.540(4) . ?
C126 C127 1.397(4) . ?
C126 H126 0.9500 . ?
C127 C132 1.508(4) . ?
C128 C13X 1.372(14) . ?
C128 C130 1.460(7) . ?
C128 C129 1.538(6) . ?
C128 C131 1.579(6) . ?
C128 C13Y 1.614(13) . ?
C128 C29X 1.629(13) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C29X H29A 0.9800 . ?
C29X H29B 0.9800 . ?
C29X H29C 0.9800 . ?
C13X H13G 0.9800 . ?
C13X H13H 0.9800 . ?
C13X H13I 0.9800 . ?
C13Y H13J 0.9800 . ?
C13Y H13K 0.9800 . ?
C13Y H13L 0.9800 . ?
C132 C134 1.516(5) . ?
C132 H13M 0.9900 . ?
C132 H13N 0.9900 . ?
C133 C138 1.388(5) . ?
C133 C134 1.401(5) . ?
C134 C135 1.396(4) . ?
C135 C136 1.393(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.383(5) . ?
C136 C139 1.535(5) . ?
C137 C138 1.395(4) . ?
C137 H137 0.9500 . ?
C138 C143 1.512(5) . ?
C139 C142 1.524(7) . ?
C139 C141 1.525(7) . ?
C139 C140 1.548(6) . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C142 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
C143 C145 1.507(5) . ?
C143 H14L 0.9900 . ?
C143 H14M 0.9900 . ?
C144 C149 1.408(4) . ?
C144 C145 1.410(4) . ?
C145 C146 1.388(5) . ?
C146 C147 1.384(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.381(6) . ?
C147 C15W 1.556(14) . ?
C147 C150 1.561(9) . ?
C148 C149 1.397(5) . ?
C148 H148 0.9500 . ?
C149 C154 1.512(5) . ?
C150 C152 1.470(16) . ?
C150 C151 1.538(11) . ?
C150 C153 1.545(13) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C15W C15Y 1.46(2) . ?
C15W C15X 1.512(15) . ?
C15W C15Z 1.547(16) . ?
C15X H15J 0.9800 . ?
C15X H15K 0.9800 . ?
C15X H15L 0.9800 . ?
C15Y H15M 0.9800 . ?
C15Y H15N 0.9800 . ?
C15Y H15O 0.9800 . ?
C15Z H15P 0.9800 . ?
C15Z H15Q 0.9800 . ?
C15Z H15R 0.9800 . ?
C154 C156 1.505(5) . ?
C154 H15S 0.9900 . ?
C154 H15T 0.9900 . ?
C155 C160 1.382(5) . ?
C155 C156 1.402(4) . ?
C156 C157 1.393(5) . ?
C157 C158 1.387(6) . ?
C157 H157 0.9500 . ?
C158 C159 1.402(6) . ?
C158 C161 1.567(9) . ?
C158 C16W 1.574(10) . ?
C159 C160 1.394(5) . ?
C159 H159 0.9500 . ?
C160 C165 1.521(4) . ?
C161 C163 1.501(14) . ?
C161 C162 1.535(12) . ?
C161 C164 1.539(11) . ?
C162 H16U 0.9800 . ?
C162 H16V 0.9800 . ?
C162 H16W 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C16W C16Y 1.499(14) . ?
C16W C16X 1.535(12) . ?
C16W C16Z 1.542(12) . ?
C16X H16J 0.9800 . ?
C16X H16K 0.9800 . ?
C16X H16L 0.9800 . ?
C16Y H16M 0.9800 . ?
C16Y H16N 0.9800 . ?
C16Y H16O 0.9800 . ?
C16Z H16P 0.9800 . ?
C16Z H16Q 0.9800 . ?
C16Z H16R 0.9800 . ?
C165 C167 1.518(4) . ?
C165 H16S 0.9900 . ?
C165 H16T 0.9900 . ?
C166 C167 1.393(4) . ?
C166 C171 1.402(4) . ?
C167 C168 1.386(4) . ?
C168 C169 1.385(5) . ?
C168 H168 0.9500 . ?
C169 C170 1.390(4) . ?
C169 C172 1.536(5) . ?
C170 C171 1.377(4) . ?
C170 H170 0.9500 . ?
C171 C176 1.519(4) . ?
C172 C175 1.522(6) . ?
C172 C173 1.536(5) . ?
C172 C174 1.539(6) . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C174 H17O 0.9800 . ?
C174 H17P 0.9800 . ?
C174 H17Q 0.9800 . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C176 H17G 0.9900 . ?
C176 H17H 0.9900 . ?
C177 C178 1.514(4) . ?
C177 C179 1.521(4) . ?
C177 H177 1.0000 . ?
C178 H17I 0.9800 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C179 H17L 0.9800 . ?
C179 H17M 0.9800 . ?
C179 H17N 0.9800 . ?
N1 C180 1.159(4) . ?
C180 C181 1.427(5) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
N2 C182 1.175(5) . ?
C182 C183 1.404(6) . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
N3 C184 1.117(5) . ?
C184 C185 1.466(7) . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
N4 C186 1.132(4) . ?
C186 C187 1.456(5) . ?
C187 H18M 0.9800 . ?
C187 H18N 0.9800 . ?
C187 H18O 0.9800 . ?
N5 C188 1.177(8) . ?
C188 C189 1.429(8) . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C189 H18L 0.9800 . ?
N6 C190 1.145(8) . ?
C190 C191 1.391(8) . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
N7 C192 1.139(7) . ?
C192 C193 1.390(8) . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
N8 C194 1.130(11) . ?
C194 C195 1.391(11) . ?
C195 H19J 0.9800 . ?
C195 H19K 0.9800 . ?
C195 H19L 0.9800 . ?
N9 C196 1.133(10) . ?
C196 C197 1.437(11) . ?
C197 H19M 0.9800 . ?
C197 H19N 0.9800 . ?
C197 H19O 0.9800 . ?
N10 C198 1.123(9) . ?
C198 C199 1.420(9) . ?
C199 H19P 0.9800 . ?
C199 H19Q 0.9800 . ?
C199 H19R 0.9800 . ?
N10X C19X 1.159(13) . ?
C19X C19Y 1.418(14) . ?
C19Y H19S 0.9800 . ?
C19Y H19T 0.9800 . ?
C19Y H19U 0.9800 . ?
N11 C200 1.150(5) . ?
C200 C201 1.452(6) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
N12 C202 1.155(14) . ?
C202 C203 1.421(14) . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O17 H17 O8 0.831(18) 1.737(19) 2.563(3) 173(4) . yes
O4 H4 O3 0.92(5) 2.02(5) 2.803(4) 142(4) . yes
O5 H5 O6 0.828(19) 2.00(2) 2.807(3) 165(4) . yes
O13 H13 O14 0.89(4) 1.68(4) 2.566(3) 175(4) . yes
O12 H12 O13 0.87(4) 1.76(4) 2.589(3) 159(4) . yes
O16 H16 O9 0.829(18) 1.72(2) 2.538(3) 168(4) . yes
O18 H18 N11 0.822(18) 2.25(2) 3.068(4) 172(4) . yes
C177 H177 O5 1.00 2.54 3.346(4) 137.9 . yes
C177 H177 O6 1.00 2.38 3.126(4) 130.8 . yes
C178 H17K O2 0.98 2.51 3.134(4) 121.6 . yes
C195 H19K N10 0.98 2.52 3.489(14) 169.7 2_645 yes
C195 H19L O4 0.98 2.50 3.398(9) 153.2 4_665 yes
C197 H19N N6 0.98 2.59 3.533(15) 162.1 4_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 O1 C1 C6 -57.8(4) . . . . ?
Na1 O1 C1 C6 110.8(3) . . . . ?
Sc1 O1 C1 C2 120.4(3) . . . . ?
Na1 O1 C1 C2 -70.9(3) . . . . ?
Sc1 O1 C1 Na1 -168.7(3) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
Na1 C1 C2 C3 137.3(3) . . . . ?
O1 C1 C2 C88 -5.2(4) . . . . ?
C6 C1 C2 C88 173.1(3) . . . . ?
Na1 C1 C2 C88 -47.9(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C88 C2 C3 C4 -172.9(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 C3 C4 C7 178.6(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 C4 C5 C6 -179.6(3) . . . . ?
O1 C1 C6 C5 179.0(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
Na1 C1 C6 C5 -126.2(3) . . . . ?
O1 C1 C6 C11 -2.5(4) . . . . ?
C2 C1 C6 C11 179.2(3) . . . . ?
Na1 C1 C6 C11 52.3(4) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C11 -178.6(3) . . . . ?
C5 C4 C7 C10 1.3(6) . . . . ?
C3 C4 C7 C10 -178.4(5) . . . . ?
C5 C4 C7 C8 123.9(4) . . . . ?
C3 C4 C7 C8 -55.9(5) . . . . ?
C5 C4 C7 C9 -119.5(4) . . . . ?
C3 C4 C7 C9 60.8(5) . . . . ?
C1 C6 C11 C13 104.6(3) . . . . ?
C5 C6 C11 C13 -76.9(4) . . . . ?
Sc1 O2 C12 C17 -143.1(4) . . . . ?
Sc1 O2 C12 C13 39.2(6) . . . . ?
O2 C12 C13 C14 -177.3(3) . . . . ?
C17 C12 C13 C14 5.0(5) . . . . ?
O2 C12 C13 C11 4.3(4) . . . . ?
C17 C12 C13 C11 -173.4(3) . . . . ?
C6 C11 C13 C14 88.3(4) . . . . ?
C6 C11 C13 C12 -93.4(4) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C11 C13 C14 C15 177.2(3) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
C13 C14 C15 C18 179.0(4) . . . . ?
C14 C15 C16 C17 3.3(6) . . . . ?
C18 C15 C16 C17 -178.6(4) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C15 C16 C17 C22 -177.2(3) . . . . ?
O2 C12 C17 C16 177.6(3) . . . . ?
C13 C12 C17 C16 -4.6(5) . . . . ?
O2 C12 C17 C22 -4.8(5) . . . . ?
C13 C12 C17 C22 173.0(3) . . . . ?
C16 C15 C18 C19 118.9(4) . . . . ?
C14 C15 C18 C19 -63.1(5) . . . . ?
C16 C15 C18 C20 -119.9(5) . . . . ?
C14 C15 C18 C20 58.1(5) . . . . ?
C16 C15 C18 C21 0.0(6) . . . . ?
C14 C15 C18 C21 178.0(4) . . . . ?
C16 C17 C22 C24 44.7(4) . . . . ?
C12 C17 C22 C24 -132.9(3) . . . . ?
O3 C23 C24 C25 176.6(3) . . . . ?
C28 C23 C24 C25 -3.7(5) . . . . ?
O3 C23 C24 C22 1.1(5) . . . . ?
C28 C23 C24 C22 -179.2(3) . . . . ?
C17 C22 C24 C23 65.2(4) . . . . ?
C17 C22 C24 C25 -110.1(4) . . . . ?
C23 C24 C25 C26 2.4(5) . . . . ?
C22 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C26 C29 -177.7(4) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C29 C26 C27 C28 177.1(4) . . . . ?
C26 C27 C28 C23 -1.0(6) . . . . ?
C26 C27 C28 C33 178.4(4) . . . . ?
O3 C23 C28 C27 -177.3(3) . . . . ?
C24 C23 C28 C27 3.0(5) . . . . ?
O3 C23 C28 C33 3.4(5) . . . . ?
C24 C23 C28 C33 -176.3(3) . . . . ?
C27 C26 C29 C31 -66.8(6) . . . . ?
C25 C26 C29 C31 110.4(5) . . . . ?
C27 C26 C29 C30 174.3(5) . . . . ?
C25 C26 C29 C30 -8.4(7) . . . . ?
C27 C26 C29 C32 54.9(6) . . . . ?
C25 C26 C29 C32 -127.8(5) . . . . ?
C27 C28 C33 C35 -112.1(4) . . . . ?
C23 C28 C33 C35 67.2(5) . . . . ?
O4 C34 C35 C36 -179.0(3) . . . . ?
C39 C34 C35 C36 2.4(5) . . . . ?
O4 C34 C35 C33 1.3(5) . . . . ?
C39 C34 C35 C33 -177.3(3) . . . . ?
C28 C33 C35 C36 72.9(5) . . . . ?
C28 C33 C35 C34 -107.4(4) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C33 C35 C36 C37 178.8(4) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C35 C36 C37 C40 179.9(4) . . . . ?
C36 C37 C38 C39 1.1(6) . . . . ?
C40 C37 C38 C39 -179.6(4) . . . . ?
O4 C34 C39 C38 179.2(3) . . . . ?
C35 C34 C39 C38 -2.2(5) . . . . ?
O4 C34 C39 C44 -2.9(5) . . . . ?
C35 C34 C39 C44 175.8(3) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C37 C38 C39 C44 -177.5(4) . . . . ?
C36 C37 C40 C42 127.8(5) . . . . ?
C38 C37 C40 C42 -51.5(6) . . . . ?
C36 C37 C40 C41 -1.0(6) . . . . ?
C38 C37 C40 C41 179.8(5) . . . . ?
C36 C37 C40 C43 -116.2(5) . . . . ?
C38 C37 C40 C43 64.5(5) . . . . ?
C34 C39 C44 C46 159.5(3) . . . . ?
C38 C39 C44 C46 -22.7(5) . . . . ?
O5 C45 C46 C47 178.3(3) . . . . ?
C50 C45 C46 C47 -0.5(5) . . . . ?
O5 C45 C46 C44 -2.3(5) . . . . ?
C50 C45 C46 C44 178.8(3) . . . . ?
C39 C44 C46 C45 -100.1(4) . . . . ?
C39 C44 C46 C47 79.2(4) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C44 C46 C47 C48 -178.8(3) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C46 C47 C48 C51 176.6(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C51 C48 C49 C50 -176.8(3) . . . . ?
O5 C45 C50 C49 -178.5(3) . . . . ?
C46 C45 C50 C49 0.3(5) . . . . ?
O5 C45 C50 C55 0.5(4) . . . . ?
C46 C45 C50 C55 179.4(3) . . . . ?
C48 C49 C50 C45 0.1(5) . . . . ?
C48 C49 C50 C55 -179.0(3) . . . . ?
C47 C48 C51 C54 166.7(4) . . . . ?
C49 C48 C51 C54 -16.7(5) . . . . ?
C47 C48 C51 C53 -72.9(5) . . . . ?
C49 C48 C51 C53 103.6(4) . . . . ?
C47 C48 C51 C52 47.0(5) . . . . ?
C49 C48 C51 C52 -136.5(5) . . . . ?
C45 C50 C55 C57 -79.9(4) . . . . ?
C49 C50 C55 C57 99.2(3) . . . . ?
Sc2 O6 C56 C61 -59.0(4) . . . . ?
Sc2 O6 C56 C57 123.3(3) . . . . ?
O6 C56 C57 C58 178.7(3) . . . . ?
C61 C56 C57 C58 1.0(5) . . . . ?
O6 C56 C57 C55 1.9(5) . . . . ?
C61 C56 C57 C55 -175.8(3) . . . . ?
C50 C55 C57 C58 -76.1(4) . . . . ?
C50 C55 C57 C56 100.7(3) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C55 C57 C58 C59 176.9(3) . . . . ?
C57 C58 C59 C60 -0.6(5) . . . . ?
C57 C58 C59 C62 -179.8(3) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C62 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C56 0.6(5) . . . . ?
C59 C60 C61 C66 -178.9(3) . . . . ?
O6 C56 C61 C60 -178.9(3) . . . . ?
C57 C56 C61 C60 -1.2(5) . . . . ?
O6 C56 C61 C66 0.6(5) . . . . ?
C57 C56 C61 C66 178.3(3) . . . . ?
C60 C59 C62 C63 -177.3(3) . . . . ?
C58 C59 C62 C63 1.9(5) . . . . ?
C60 C59 C62 C64 -56.2(5) . . . . ?
C58 C59 C62 C64 123.0(4) . . . . ?
C60 C59 C62 C65 63.4(4) . . . . ?
C58 C59 C62 C65 -117.4(4) . . . . ?
C60 C61 C66 C68 -83.8(4) . . . . ?
C56 C61 C66 C68 96.7(3) . . . . ?
Sc2 O7 C67 C68 71.2(4) . . . . ?
Na1 O7 C67 C68 -103.6(3) . . . . ?
Sc2 O7 C67 C72 -106.4(3) . . . . ?
Na1 O7 C67 C72 78.8(3) . . . . ?
O7 C67 C68 C69 -179.6(3) . . . . ?
C72 C67 C68 C69 -2.0(4) . . . . ?
O7 C67 C68 C66 -1.6(4) . . . . ?
C72 C67 C68 C66 176.0(3) . . . . ?
C61 C66 C68 C67 -102.6(3) . . . . ?
C61 C66 C68 C69 75.4(3) . . . . ?
C67 C68 C69 C70 1.3(5) . . . . ?
C66 C68 C69 C70 -176.8(3) . . . . ?
C68 C69 C70 C71 -0.3(5) . . . . ?
C68 C69 C70 C73 -178.9(3) . . . . ?
C69 C70 C71 C72 0.2(5) . . . . ?
C73 C70 C71 C72 178.8(3) . . . . ?
C70 C71 C72 C67 -1.0(5) . . . . ?
C70 C71 C72 C77 -178.2(3) . . . . ?
O7 C67 C72 C71 179.5(3) . . . . ?
C68 C67 C72 C71 1.9(4) . . . . ?
O7 C67 C72 C77 -3.2(4) . . . . ?
C68 C67 C72 C77 179.2(3) . . . . ?
C69 C70 C73 C76 102.5(5) . . . . ?
C71 C70 C73 C76 -76.1(5) . . . . ?
C69 C70 C73 C75 -132.2(5) . . . . ?
C71 C70 C73 C75 49.3(5) . . . . ?
C69 C70 C73 C74 -14.9(5) . . . . ?
C71 C70 C73 C74 166.6(4) . . . . ?
C71 C72 C77 C79 107.1(3) . . . . ?
C67 C72 C77 C79 -70.1(3) . . . . ?
Sc4 O8 C78 C79 93.3(3) . . . . ?
Sc4 O8 C78 C83 -89.3(3) . . . . ?
Sc4 O8 C78 Na1 -172.89(13) . . . . ?
O8 C78 C79 C80 -178.2(3) . . . . ?
C83 C78 C79 C80 4.4(4) . . . . ?
Na1 C78 C79 C80 79.6(3) . . . . ?
O8 C78 C79 C77 4.2(4) . . . . ?
C83 C78 C79 C77 -173.3(3) . . . . ?
Na1 C78 C79 C77 -98.1(3) . . . . ?
O8 C78 C79 Na1 102.3(3) . . . . ?
C83 C78 C79 Na1 -75.2(3) . . . . ?
C72 C77 C79 C80 -47.2(4) . . . . ?
C72 C77 C79 C78 130.5(3) . . . . ?
C72 C77 C79 Na1 58.5(3) . . . . ?
C78 C79 C80 C81 -1.1(5) . . . . ?
C77 C79 C80 C81 176.6(3) . . . . ?
Na1 C79 C80 C81 62.4(3) . . . . ?
C79 C80 C81 C82 -2.4(5) . . . . ?
C79 C80 C81 C84 176.4(3) . . . . ?
C80 C81 C82 C83 2.7(5) . . . . ?
C84 C81 C82 C83 -176.2(3) . . . . ?
C81 C82 C83 C78 0.6(5) . . . . ?
C81 C82 C83 C88 179.3(3) . . . . ?
C81 C82 C83 Na1 -71.3(3) . . . . ?
O8 C78 C83 C82 178.4(3) . . . . ?
C79 C78 C83 C82 -4.1(5) . . . . ?
Na1 C78 C83 C82 -84.3(3) . . . . ?
O8 C78 C83 C88 -0.4(4) . . . . ?
C79 C78 C83 C88 177.1(3) . . . . ?
Na1 C78 C83 C88 97.0(3) . . . . ?
O8 C78 C83 Na1 -97.4(2) . . . . ?
C79 C78 C83 Na1 80.1(3) . . . . ?
C80 C81 C84 C86 -115.3(5) . . . . ?
C82 C81 C84 C86 63.4(5) . . . . ?
C80 C81 C84 C85 7.5(6) . . . . ?
C82 C81 C84 C85 -173.8(4) . . . . ?
C80 C81 C84 C87 125.0(4) . . . . ?
C82 C81 C84 C87 -56.2(5) . . . . ?
C3 C2 C88 C83 -108.2(3) . . . . ?
C1 C2 C88 C83 77.1(4) . . . . ?
C82 C83 C88 C2 55.1(4) . . . . ?
C78 C83 C88 C2 -126.2(3) . . . . ?
Na1 C83 C88 C2 -48.4(3) . . . . ?
Sc3 O9 C89 C90 -96.7(3) . . . . ?
Sc3 O9 C89 C94 83.8(3) . . . . ?
O9 C89 C90 C91 177.5(3) . . . . ?
C94 C89 C90 C91 -3.0(4) . . . . ?
O9 C89 C90 C176 -5.6(4) . . . . ?
C94 C89 C90 C176 174.0(3) . . . . ?
C89 C90 C91 C92 0.5(5) . . . . ?
C176 C90 C91 C92 -176.4(3) . . . . ?
C90 C91 C92 C93 2.0(5) . . . . ?
C90 C91 C92 C95 -179.4(3) . . . . ?
C91 C92 C93 C94 -2.2(5) . . . . ?
C95 C92 C93 C94 179.2(4) . . . . ?
C92 C93 C94 C89 -0.2(5) . . . . ?
C92 C93 C94 C99 179.9(3) . . . . ?
O9 C89 C94 C93 -177.6(3) . . . . ?
C90 C89 C94 C93 2.8(4) . . . . ?
O9 C89 C94 C99 2.3(4) . . . . ?
C90 C89 C94 C99 -177.3(3) . . . . ?
C93 C92 C95 C97X 170.3(7) . . . . ?
C91 C92 C95 C97X -8.2(9) . . . . ?
C93 C92 C95 C96 116.2(6) . . . . ?
C91 C92 C95 C96 -62.3(7) . . . . ?
C93 C92 C95 C98X -50.9(11) . . . . ?
C91 C92 C95 C98X 130.6(10) . . . . ?
C93 C92 C95 C98 -15.6(9) . . . . ?
C91 C92 C95 C98 165.9(7) . . . . ?
C93 C92 C95 C96X 54.7(7) . . . . ?
C91 C92 C95 C96X -123.9(7) . . . . ?
C93 C92 C95 C97 -131.1(5) . . . . ?
C91 C92 C95 C97 50.4(5) . . . . ?
C93 C94 C99 C101 85.5(4) . . . . ?
C89 C94 C99 C101 -94.4(3) . . . . ?
Sc2 O10 C100 C101 101.1(3) . . . . ?
Sc3 O10 C100 C101 -86.1(3) . . . . ?
Sc2 O10 C100 C105 -78.6(3) . . . . ?
Sc3 O10 C100 C105 94.2(3) . . . . ?
O10 C100 C101 C102 -179.7(3) . . . . ?
C105 C100 C101 C102 0.1(4) . . . . ?
O10 C100 C101 C99 2.6(4) . . . . ?
C105 C100 C101 C99 -177.7(3) . . . . ?
C94 C99 C101 C100 97.8(3) . . . . ?
C94 C99 C101 C102 -80.0(3) . . . . ?
C100 C101 C102 C103 0.7(5) . . . . ?
C99 C101 C102 C103 178.6(3) . . . . ?
C101 C102 C103 C104 -0.8(5) . . . . ?
C101 C102 C103 C106 180.0(3) . . . . ?
C102 C103 C104 C105 0.0(4) . . . . ?
C106 C103 C104 C105 179.3(3) . . . . ?
O10 C100 C105 C104 179.0(2) . . . . ?
C101 C100 C105 C104 -0.8(4) . . . . ?
O10 C100 C105 C110 -3.9(4) . . . . ?
C101 C100 C105 C110 176.4(3) . . . . ?
C103 C104 C105 C100 0.7(4) . . . . ?
C103 C104 C105 C110 -176.5(3) . . . . ?
C102 C103 C106 C10Y 68.6(9) . . . . ?
C104 C103 C106 C10Y -110.6(9) . . . . ?
C102 C103 C106 C109 -115.5(4) . . . . ?
C104 C103 C106 C109 65.2(4) . . . . ?
C102 C103 C106 C107 6.5(5) . . . . ?
C104 C103 C106 C107 -172.7(3) . . . . ?
C102 C103 C106 C108 123.4(4) . . . . ?
C104 C103 C106 C108 -55.8(4) . . . . ?
C102 C103 C106 C10X -53.4(8) . . . . ?
C104 C103 C106 C10X 127.3(8) . . . . ?
C102 C103 C106 C10Z -165.6(8) . . . . ?
C104 C103 C106 C10Z 15.2(8) . . . . ?
C100 C105 C110 C112 -91.9(3) . . . . ?
C104 C105 C110 C112 85.2(3) . . . . ?
Sc3 O11 C111 C112 -90.3(3) . . . . ?
Sc1 O11 C111 C112 84.5(3) . . . . ?
Sc3 O11 C111 C116 87.1(3) . . . . ?
Sc1 O11 C111 C116 -98.2(3) . . . . ?
O11 C111 C112 C113 178.6(3) . . . . ?
C116 C111 C112 C113 1.2(4) . . . . ?
O11 C111 C112 C110 1.5(4) . . . . ?
C116 C111 C112 C110 -175.8(3) . . . . ?
C105 C110 C112 C113 -85.1(3) . . . . ?
C105 C110 C112 C111 91.9(3) . . . . ?
C111 C112 C113 C114 -2.1(5) . . . . ?
C110 C112 C113 C114 175.0(3) . . . . ?
C112 C113 C114 C115 1.0(5) . . . . ?
C112 C113 C114 C117 -174.9(3) . . . . ?
C113 C114 C115 C116 1.0(5) . . . . ?
C117 C114 C115 C116 176.9(3) . . . . ?
O11 C111 C116 C115 -176.7(3) . . . . ?
C112 C111 C116 C115 0.7(4) . . . . ?
O11 C111 C116 C121 2.4(4) . . . . ?
C112 C111 C116 C121 179.8(3) . . . . ?
C114 C115 C116 C111 -1.9(5) . . . . ?
C114 C115 C116 C121 179.0(3) . . . . ?
C113 C114 C117 C120 -167.8(4) . . . . ?
C115 C114 C117 C120 16.4(5) . . . . ?
C113 C114 C117 C119 -47.7(4) . . . . ?
C115 C114 C117 C119 136.6(3) . . . . ?
C113 C114 C117 C118 71.2(4) . . . . ?
C115 C114 C117 C118 -104.5(4) . . . . ?
C111 C116 C121 C123 91.8(3) . . . . ?
C115 C116 C121 C123 -89.1(3) . . . . ?
Sc1 O12 C122 C127 -103.1(3) . . . . ?
Sc1 O12 C122 C123 80.0(3) . . . . ?
C127 C122 C123 C124 7.3(4) . . . . ?
O12 C122 C123 C124 -175.8(3) . . . . ?
C127 C122 C123 C121 -167.7(3) . . . . ?
O12 C122 C123 C121 9.2(4) . . . . ?
C116 C121 C123 C124 84.2(3) . . . . ?
C116 C121 C123 C122 -100.9(3) . . . . ?
C122 C123 C124 C125 -1.1(5) . . . . ?
C121 C123 C124 C125 174.1(3) . . . . ?
C123 C124 C125 C126 -4.1(5) . . . . ?
C123 C124 C125 C128 178.7(3) . . . . ?
C124 C125 C126 C127 3.3(5) . . . . ?
C128 C125 C126 C127 -179.4(3) . . . . ?
C125 C126 C127 C122 2.7(5) . . . . ?
C125 C126 C127 C132 -170.3(3) . . . . ?
C123 C122 C127 C126 -8.0(5) . . . . ?
O12 C122 C127 C126 175.1(3) . . . . ?
C123 C122 C127 C132 164.7(3) . . . . ?
O12 C122 C127 C132 -12.2(4) . . . . ?
C126 C125 C128 C13X -114.5(10) . . . . ?
C124 C125 C128 C13X 62.7(10) . . . . ?
C126 C125 C128 C130 57.0(5) . . . . ?
C124 C125 C128 C130 -125.8(5) . . . . ?
C126 C125 C128 C129 -178.3(3) . . . . ?
C124 C125 C128 C129 -1.1(5) . . . . ?
C126 C125 C128 C131 -63.5(4) . . . . ?
C124 C125 C128 C131 113.7(4) . . . . ?
C126 C125 C128 C13Y 17.1(11) . . . . ?
C124 C125 C128 C13Y -165.7(11) . . . . ?
C126 C125 C128 C29X 122.3(9) . . . . ?
C124 C125 C128 C29X -60.5(9) . . . . ?
C126 C127 C132 C134 79.6(4) . . . . ?
C122 C127 C132 C134 -93.1(3) . . . . ?
O13 C133 C134 C135 -179.4(3) . . . . ?
C138 C133 C134 C135 3.8(4) . . . . ?
O13 C133 C134 C132 5.8(4) . . . . ?
C138 C133 C134 C132 -171.0(3) . . . . ?
C127 C132 C134 C135 -101.2(3) . . . . ?
C127 C132 C134 C133 73.4(3) . . . . ?
C133 C134 C135 C136 -0.8(5) . . . . ?
C132 C134 C135 C136 174.0(3) . . . . ?
C134 C135 C136 C137 -2.0(5) . . . . ?
C134 C135 C136 C139 178.8(3) . . . . ?
C135 C136 C137 C138 1.9(5) . . . . ?
C139 C136 C137 C138 -179.0(3) . . . . ?
O13 C133 C138 C137 179.2(3) . . . . ?
C134 C133 C138 C137 -4.0(5) . . . . ?
O13 C133 C138 C143 -1.5(4) . . . . ?
C134 C133 C138 C143 175.3(3) . . . . ?
C136 C137 C138 C133 1.0(5) . . . . ?
C136 C137 C138 C143 -178.2(3) . . . . ?
C137 C136 C139 C142 0.3(6) . . . . ?
C135 C136 C139 C142 179.4(4) . . . . ?
C137 C136 C139 C141 122.2(4) . . . . ?
C135 C136 C139 C141 -58.6(5) . . . . ?
C137 C136 C139 C140 -118.9(4) . . . . ?
C135 C136 C139 C140 60.2(5) . . . . ?
C133 C138 C143 C145 94.0(4) . . . . ?
C137 C138 C143 C145 -86.8(4) . . . . ?
Sc4 O14 C144 C149 64.8(4) . . . . ?
Sc4 O14 C144 C145 -116.4(3) . . . . ?
O14 C144 C145 C146 177.4(3) . . . . ?
C149 C144 C145 C146 -3.8(5) . . . . ?
O14 C144 C145 C143 -6.8(5) . . . . ?
C149 C144 C145 C143 172.0(3) . . . . ?
C138 C143 C145 C146 93.6(4) . . . . ?
C138 C143 C145 C144 -82.2(4) . . . . ?
C144 C145 C146 C147 1.2(7) . . . . ?
C143 C145 C146 C147 -174.7(4) . . . . ?
C145 C146 C147 C148 2.4(8) . . . . ?
C145 C146 C147 C15W 163.6(12) . . . . ?
C145 C146 C147 C150 -171.3(7) . . . . ?
C146 C147 C148 C149 -3.4(8) . . . . ?
C15W C147 C148 C149 -165.4(11) . . . . ?
C150 C147 C148 C149 170.3(7) . . . . ?
C147 C148 C149 C144 0.9(7) . . . . ?
C147 C148 C149 C154 -178.0(4) . . . . ?
O14 C144 C149 C148 -178.4(3) . . . . ?
C145 C144 C149 C148 2.8(5) . . . . ?
O14 C144 C149 C154 0.3(5) . . . . ?
C145 C144 C149 C154 -178.5(3) . . . . ?
C148 C147 C150 C152 61.6(11) . . . . ?
C146 C147 C150 C152 -125.1(10) . . . . ?
C148 C147 C150 C151 -179.0(9) . . . . ?
C146 C147 C150 C151 -5.7(14) . . . . ?
C148 C147 C150 C153 -59.6(13) . . . . ?
C146 C147 C150 C153 113.7(10) . . . . ?
C148 C147 C15W C15Y 82.6(17) . . . . ?
C146 C147 C15W C15Y -78.2(19) . . . . ?
C148 C147 C15W C15X -150.2(15) . . . . ?
C146 C147 C15W C15X 49(2) . . . . ?
C148 C147 C15W C15Z -39.3(19) . . . . ?
C146 C147 C15W C15Z 159.9(13) . . . . ?
C148 C149 C154 C156 77.8(4) . . . . ?
C144 C149 C154 C156 -100.9(4) . . . . ?
Sc4 O15 C155 C160 109.9(6) . . . . ?
Sc4 O15 C155 C156 -71.0(8) . . . . ?
O15 C155 C156 C157 173.4(3) . . . . ?
C160 C155 C156 C157 -7.5(5) . . . . ?
O15 C155 C156 C154 -2.2(5) . . . . ?
C160 C155 C156 C154 176.9(3) . . . . ?
C149 C154 C156 C157 -87.3(4) . . . . ?
C149 C154 C156 C155 88.0(4) . . . . ?
C155 C156 C157 C158 1.5(6) . . . . ?
C154 C156 C157 C158 176.9(4) . . . . ?
C156 C157 C158 C159 3.9(8) . . . . ?
C156 C157 C158 C161 168.3(7) . . . . ?
C156 C157 C158 C16W -160.9(6) . . . . ?
C157 C158 C159 C160 -3.8(8) . . . . ?
C161 C158 C159 C160 -168.3(7) . . . . ?
C16W C158 C159 C160 160.4(7) . . . . ?
O15 C155 C160 C159 -173.3(3) . . . . ?
C156 C155 C160 C159 7.6(5) . . . . ?
O15 C155 C160 C165 5.9(5) . . . . ?
C156 C155 C160 C165 -173.2(3) . . . . ?
C158 C159 C160 C155 -1.8(7) . . . . ?
C158 C159 C160 C165 179.1(4) . . . . ?
C157 C158 C161 C163 -49.2(10) . . . . ?
C159 C158 C161 C163 114.8(7) . . . . ?
C157 C158 C161 C162 70.4(11) . . . . ?
C159 C158 C161 C162 -125.5(8) . . . . ?
C157 C158 C161 C164 -173.5(8) . . . . ?
C159 C158 C161 C164 -9.4(12) . . . . ?
C157 C158 C16W C16Y -111.0(8) . . . . ?
C159 C158 C16W C16Y 84.9(9) . . . . ?
C157 C158 C16W C16X 6.6(13) . . . . ?
C159 C158 C16W C16X -157.5(10) . . . . ?
C157 C158 C16W C16Z 132.2(9) . . . . ?
C159 C158 C16W C16Z -31.9(13) . . . . ?
C155 C160 C165 C167 -79.8(4) . . . . ?
C159 C160 C165 C167 99.4(4) . . . . ?
Sc4 O16 C166 C167 -82.1(3) . . . . ?
Sc4 O16 C166 C171 96.7(3) . . . . ?
O16 C166 C167 C168 176.2(3) . . . . ?
C171 C166 C167 C168 -2.6(4) . . . . ?
O16 C166 C167 C165 -7.8(4) . . . . ?
C171 C166 C167 C165 173.4(3) . . . . ?
C160 C165 C167 C168 -78.6(4) . . . . ?
C160 C165 C167 C166 105.4(3) . . . . ?
C166 C167 C168 C169 1.5(5) . . . . ?
C165 C167 C168 C169 -174.7(3) . . . . ?
C167 C168 C169 C170 0.4(5) . . . . ?
C167 C168 C169 C172 177.2(3) . . . . ?
C168 C169 C170 C171 -1.2(5) . . . . ?
C172 C169 C170 C171 -178.1(3) . . . . ?
C169 C170 C171 C166 0.1(4) . . . . ?
C169 C170 C171 C176 177.3(3) . . . . ?
O16 C166 C171 C170 -177.0(3) . . . . ?
C167 C166 C171 C170 1.8(4) . . . . ?
O16 C166 C171 C176 5.9(4) . . . . ?
C167 C166 C171 C176 -175.3(3) . . . . ?
C168 C169 C172 C175 130.3(4) . . . . ?
C170 C169 C172 C175 -52.9(4) . . . . ?
C168 C169 C172 C173 9.4(5) . . . . ?
C170 C169 C172 C173 -173.9(3) . . . . ?
C168 C169 C172 C174 -109.1(4) . . . . ?
C170 C169 C172 C174 67.7(4) . . . . ?
C89 C90 C176 C171 -88.4(3) . . . . ?
C91 C90 C176 C171 88.5(3) . . . . ?
C170 C171 C176 C90 -93.3(3) . . . . ?
C166 C171 C176 C90 83.8(3) . . . . ?
Sc2 O19 C177 C178 141.6(2) . . . . ?
Sc1 O19 C177 C178 -39.5(3) . . . . ?
Sc2 O19 C177 C179 -91.9(2) . . . . ?
Sc1 O19 C177 C179 87.0(3) . . . . ?
